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 1jth_1_D DATA FIRST_RESID 195 DATA SEQUENCE IETRHSEIIK LENSIRELHD MFMDMAMLVE SQGEMIDRIE YNVEHAVDYV DATA SEQUENCE E 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 195 I HA 0.000 nan 4.170 nan 0.000 0.288 195 I C 0.000 176.144 176.117 0.046 0.000 1.063 195 I CA 0.000 61.316 61.300 0.026 0.000 1.566 195 I CB 0.000 38.003 38.000 0.004 0.000 1.214 196 E N 1.153 121.372 120.200 0.030 0.000 2.150 196 E HA -0.100 4.252 4.350 0.003 0.000 0.193 196 E C 1.578 178.231 176.600 0.088 0.000 0.985 196 E CA 1.803 58.230 56.400 0.045 0.000 0.814 196 E CB 0.024 29.735 29.700 0.018 0.000 0.752 196 E HN 0.405 nan 8.360 nan 0.000 0.466 197 T N 0.754 115.344 114.554 0.060 0.000 2.894 197 T HA -0.011 4.341 4.350 0.003 0.000 0.258 197 T C 1.824 176.555 174.700 0.053 0.000 1.043 197 T CA 0.551 62.681 62.100 0.050 0.000 1.141 197 T CB 0.014 68.900 68.868 0.030 0.000 0.873 197 T HN 0.075 nan 8.240 nan 0.000 0.449 198 R N 0.248 120.782 120.500 0.056 0.000 2.083 198 R HA -0.152 4.190 4.340 0.003 0.000 0.237 198 R C 2.370 178.707 176.300 0.062 0.000 1.137 198 R CA 1.910 58.039 56.100 0.048 0.000 0.951 198 R CB -0.511 29.817 30.300 0.046 0.000 0.851 198 R HN 0.533 nan 8.270 nan 0.000 0.434 199 H N 0.209 119.279 119.070 0.000 0.000 2.353 199 H HA -0.063 4.494 4.556 0.002 0.000 0.300 199 H C 2.210 177.539 175.328 0.000 0.000 1.090 199 H CA 1.984 58.032 56.048 -0.000 0.000 1.327 199 H CB -0.135 29.627 29.762 -0.001 0.000 1.383 199 H HN 0.070 nan 8.280 nan 0.000 0.508 200 S N -0.594 115.118 115.700 0.021 0.000 2.382 200 S HA -0.133 4.339 4.470 0.003 0.000 0.228 200 S C 1.953 176.510 174.600 -0.071 0.000 1.027 200 S CA 1.291 59.469 58.200 -0.037 0.000 0.991 200 S CB -0.180 63.045 63.200 0.042 0.000 0.823 200 S HN 0.526 nan 8.310 nan 0.000 0.469 201 E N 0.688 120.864 120.200 -0.040 0.000 2.152 201 E HA 0.019 4.371 4.350 0.003 0.000 0.192 201 E C 2.038 178.605 176.600 -0.056 0.000 0.983 201 E CA 0.699 57.079 56.400 -0.034 0.000 0.818 201 E CB -0.235 29.458 29.700 -0.012 0.000 0.758 201 E HN 0.585 nan 8.360 nan 0.000 0.467 202 I N 0.977 121.497 120.570 -0.082 0.000 2.286 202 I HA -0.212 3.960 4.170 0.003 0.000 0.245 202 I C 2.124 178.165 176.117 -0.126 0.000 1.104 202 I CA 0.522 61.769 61.300 -0.089 0.000 1.397 202 I CB -0.104 37.849 38.000 -0.078 0.000 1.072 202 I HN 0.056 nan 8.210 nan 0.000 0.417 203 I N 0.984 121.423 120.570 -0.217 0.000 2.286 203 I HA -0.277 3.895 4.170 0.003 0.000 0.248 203 I C 2.454 178.508 176.117 -0.104 0.000 1.115 203 I CA 1.537 62.718 61.300 -0.199 0.000 1.392 203 I CB -1.196 36.630 38.000 -0.289 0.000 1.065 203 I HN 0.281 nan 8.210 nan 0.000 0.418 204 K N 0.788 121.137 120.400 -0.084 0.000 2.103 204 K HA -0.170 4.152 4.320 0.003 0.000 0.204 204 K C 2.196 178.776 176.600 -0.033 0.000 1.052 204 K CA 0.852 57.111 56.287 -0.046 0.000 0.945 204 K CB -0.053 32.427 32.500 -0.034 0.000 0.722 204 K HN 0.105 nan 8.250 nan 0.000 0.443 205 L N 1.955 123.157 121.223 -0.035 0.000 2.046 205 L HA -0.137 4.205 4.340 0.003 0.000 0.208 205 L C 2.111 178.970 176.870 -0.018 0.000 1.077 205 L CA 1.828 56.656 54.840 -0.020 0.000 0.747 205 L CB -0.469 41.579 42.059 -0.020 0.000 0.896 205 L HN 0.259 nan 8.230 nan 0.000 0.432 206 E N -0.733 119.448 120.200 -0.033 0.000 2.118 206 E HA -0.263 4.088 4.350 0.003 0.000 0.195 206 E C 1.845 178.435 176.600 -0.017 0.000 0.992 206 E CA 1.322 57.704 56.400 -0.029 0.000 0.804 206 E CB -0.033 29.641 29.700 -0.044 0.000 0.741 206 E HN 0.576 nan 8.360 nan 0.000 0.458 207 N N 0.133 118.823 118.700 -0.018 0.000 2.120 207 N HA -0.140 4.602 4.740 0.003 0.000 0.188 207 N C 2.045 177.560 175.510 0.008 0.000 1.024 207 N CA 1.667 54.713 53.050 -0.007 0.000 0.852 207 N CB -0.285 38.196 38.487 -0.010 0.000 1.003 207 N HN 0.231 nan 8.380 nan 0.000 0.424 208 S N 0.420 116.126 115.700 0.009 0.000 2.414 208 S HA 0.076 4.548 4.470 0.003 0.000 0.227 208 S C 2.135 176.759 174.600 0.040 0.000 1.022 208 S CA 0.298 58.511 58.200 0.022 0.000 0.958 208 S CB -0.424 62.787 63.200 0.017 0.000 0.797 208 S HN 0.204 nan 8.310 nan 0.000 0.493 209 I N 1.656 122.248 120.570 0.035 0.000 2.315 209 I HA -0.120 4.052 4.170 0.003 0.000 0.248 209 I C 3.005 179.169 176.117 0.079 0.000 1.117 209 I CA 0.954 62.288 61.300 0.056 0.000 1.404 209 I CB -0.221 37.797 38.000 0.030 0.000 1.071 209 I HN 0.242 nan 8.210 nan 0.000 0.419 210 R N 0.696 121.223 120.500 0.046 0.000 2.083 210 R HA -0.190 4.152 4.340 0.003 0.000 0.237 210 R C 2.164 178.533 176.300 0.114 0.000 1.137 210 R CA 1.597 57.730 56.100 0.054 0.000 0.951 210 R CB -0.327 29.985 30.300 0.019 0.000 0.851 210 R HN 0.446 nan 8.270 nan 0.000 0.434 211 E N 0.496 120.744 120.200 0.080 0.000 2.077 211 E HA -0.221 4.131 4.350 0.003 0.000 0.193 211 E C 1.994 178.652 176.600 0.097 0.000 0.989 211 E CA 1.007 57.453 56.400 0.075 0.000 0.800 211 E CB -0.139 29.587 29.700 0.044 0.000 0.746 211 E HN 0.108 nan 8.360 nan 0.000 0.452 212 L N 1.234 122.528 121.223 0.118 0.000 2.017 212 L HA -0.201 4.141 4.340 0.003 0.000 0.208 212 L C 2.486 179.509 176.870 0.256 0.000 1.073 212 L CA 1.859 56.794 54.840 0.158 0.000 0.745 212 L CB -0.683 41.483 42.059 0.177 0.000 0.894 212 L HN 0.258 nan 8.230 nan 0.000 0.432 213 H N -0.371 118.791 119.070 0.154 0.000 2.265 213 H HA -0.200 4.357 4.556 0.003 0.000 0.295 213 H C 1.636 177.050 175.328 0.144 0.000 1.084 213 H CA 2.284 58.422 56.048 0.149 0.000 1.261 213 H CB -0.157 29.644 29.762 0.065 0.000 1.360 213 H HN 0.361 nan 8.280 nan 0.000 0.487 214 D N 0.653 121.154 120.400 0.167 0.000 2.133 214 D HA -0.196 4.446 4.640 0.003 0.000 0.195 214 D C 2.507 178.797 176.300 -0.017 0.000 0.997 214 D CA 1.245 55.280 54.000 0.059 0.000 0.840 214 D CB -0.549 40.327 40.800 0.128 0.000 0.947 214 D HN 0.444 nan 8.370 nan 0.000 0.452 215 M N -0.922 118.683 119.600 0.010 0.000 2.159 215 M HA -0.153 4.329 4.480 0.003 0.000 0.263 215 M C 1.703 177.948 176.300 -0.091 0.000 1.063 215 M CA 1.169 56.439 55.300 -0.049 0.000 1.110 215 M CB -0.031 32.526 32.600 -0.072 0.000 1.374 215 M HN -0.100 nan 8.290 nan 0.000 0.411 216 F N 0.302 120.189 119.950 -0.104 0.000 2.146 216 F HA -0.227 4.302 4.527 0.002 0.000 0.298 216 F C 2.165 177.881 175.800 -0.140 0.000 1.096 216 F CA 1.378 59.312 58.000 -0.110 0.000 1.275 216 F CB -0.262 38.670 39.000 -0.114 0.000 1.008 216 F HN 0.149 nan 8.300 nan 0.000 0.480 217 M N -0.585 118.997 119.600 -0.029 0.000 2.132 217 M HA -0.174 4.308 4.480 0.003 0.000 0.263 217 M C 1.688 177.967 176.300 -0.035 0.000 1.065 217 M CA 1.390 56.643 55.300 -0.078 0.000 1.122 217 M CB -1.296 31.191 32.600 -0.187 0.000 1.365 217 M HN 0.036 nan 8.290 nan 0.000 0.411 218 D N -0.086 120.290 120.400 -0.040 0.000 2.178 218 D HA -0.104 4.538 4.640 0.003 0.000 0.202 218 D C 1.953 178.232 176.300 -0.034 0.000 0.974 218 D CA 0.917 54.898 54.000 -0.031 0.000 0.841 218 D CB -0.157 40.625 40.800 -0.031 0.000 0.953 218 D HN 0.204 nan 8.370 nan 0.000 0.478 219 M N 1.158 120.728 119.600 -0.050 0.000 2.086 219 M HA -0.098 4.384 4.480 0.003 0.000 0.261 219 M C 2.018 178.305 176.300 -0.023 0.000 1.067 219 M CA 1.372 56.635 55.300 -0.061 0.000 1.116 219 M CB -0.441 32.083 32.600 -0.126 0.000 1.348 219 M HN -0.010 nan 8.290 nan 0.000 0.407 220 A N -0.314 122.511 122.820 0.008 0.000 1.917 220 A HA -0.235 4.087 4.320 0.003 0.000 0.219 220 A C 2.222 179.808 177.584 0.004 0.000 1.182 220 A CA 2.202 54.252 52.037 0.021 0.000 0.633 220 A CB -0.771 18.251 19.000 0.036 0.000 0.819 220 A HN 0.619 nan 8.150 nan 0.000 0.448 221 M N -0.985 118.613 119.600 -0.003 0.000 2.175 221 M HA -0.058 4.424 4.480 0.003 0.000 0.264 221 M C 2.189 178.483 176.300 -0.009 0.000 1.063 221 M CA 1.146 56.442 55.300 -0.006 0.000 1.119 221 M CB -0.436 32.160 32.600 -0.007 0.000 1.377 221 M HN 0.408 nan 8.290 nan 0.000 0.415 222 L N -0.457 120.758 121.223 -0.014 0.000 1.994 222 L HA -0.207 4.135 4.340 0.003 0.000 0.208 222 L C 2.437 179.299 176.870 -0.013 0.000 1.071 222 L CA 1.137 55.968 54.840 -0.015 0.000 0.745 222 L CB -0.593 41.452 42.059 -0.023 0.000 0.892 222 L HN 0.109 nan 8.230 nan 0.000 0.431 223 V N -0.127 119.780 119.914 -0.012 0.000 2.392 223 V HA -0.330 3.792 4.120 0.003 0.000 0.249 223 V C 2.415 178.506 176.094 -0.005 0.000 1.059 223 V CA 2.069 64.364 62.300 -0.008 0.000 1.051 223 V CB -0.524 31.297 31.823 -0.003 0.000 0.658 223 V HN 0.513 nan 8.190 nan 0.000 0.455 224 E N 0.539 120.737 120.200 -0.004 0.000 2.072 224 E HA -0.195 4.157 4.350 0.003 0.000 0.191 224 E C 2.379 178.974 176.600 -0.007 0.000 0.985 224 E CA 1.418 57.815 56.400 -0.004 0.000 0.801 224 E CB -0.090 29.608 29.700 -0.003 0.000 0.750 224 E HN 0.766 nan 8.360 nan 0.000 0.452 225 S N 0.442 116.138 115.700 -0.008 0.000 2.368 225 S HA -0.223 4.249 4.470 0.003 0.000 0.225 225 S C 1.961 176.556 174.600 -0.009 0.000 1.030 225 S CA 1.115 59.309 58.200 -0.009 0.000 0.999 225 S CB -0.425 62.769 63.200 -0.009 0.000 0.844 225 S HN 0.317 nan 8.310 nan 0.000 0.459 226 Q N 1.045 120.840 119.800 -0.008 0.000 2.226 226 Q HA -0.000 4.342 4.340 0.003 0.000 0.204 226 Q C 2.410 178.407 176.000 -0.005 0.000 0.975 226 Q CA 1.158 56.957 55.803 -0.007 0.000 0.866 226 Q CB -0.713 28.020 28.738 -0.007 0.000 0.915 226 Q HN 0.778 nan 8.270 nan 0.000 0.440 227 G N 1.467 110.264 108.800 -0.006 0.000 2.432 227 G HA2 -0.250 3.712 3.960 0.003 0.000 0.219 227 G HA3 -0.250 3.712 3.960 0.003 0.000 0.219 227 G C 1.154 176.048 174.900 -0.009 0.000 1.135 227 G CA 0.512 45.609 45.100 -0.006 0.000 0.767 227 G HN 0.344 nan 8.290 nan 0.000 0.550 228 E N -0.059 120.133 120.200 -0.012 0.000 2.072 228 E HA -0.066 4.286 4.350 0.003 0.000 0.191 228 E C 2.569 179.159 176.600 -0.016 0.000 0.985 228 E CA 0.767 57.156 56.400 -0.018 0.000 0.801 228 E CB -0.218 29.470 29.700 -0.019 0.000 0.750 228 E HN 0.406 nan 8.360 nan 0.000 0.452 229 M N 0.542 120.136 119.600 -0.009 0.000 2.086 229 M HA -0.166 4.316 4.480 0.003 0.000 0.261 229 M C 2.434 178.735 176.300 0.001 0.000 1.067 229 M CA 1.436 56.734 55.300 -0.004 0.000 1.116 229 M CB -0.313 32.285 32.600 -0.002 0.000 1.348 229 M HN 0.108 nan 8.290 nan 0.000 0.407 230 I N 0.115 120.686 120.570 0.002 0.000 2.208 230 I HA -0.324 3.848 4.170 0.003 0.000 0.245 230 I C 1.822 177.947 176.117 0.013 0.000 1.097 230 I CA 1.177 62.482 61.300 0.008 0.000 1.363 230 I CB -0.611 37.392 38.000 0.006 0.000 1.051 230 I HN 0.261 nan 8.210 nan 0.000 0.413 231 D N 0.796 121.198 120.400 0.003 0.000 2.104 231 D HA -0.171 4.471 4.640 0.003 0.000 0.194 231 D C 2.369 178.675 176.300 0.012 0.000 0.994 231 D CA 1.302 55.301 54.000 -0.001 0.000 0.830 231 D CB -0.202 40.581 40.800 -0.029 0.000 0.959 231 D HN 0.252 nan 8.370 nan 0.000 0.452 232 R N -0.001 120.500 120.500 0.001 0.000 2.081 232 R HA -0.020 4.322 4.340 0.003 0.000 0.235 232 R C 2.576 178.910 176.300 0.057 0.000 1.131 232 R CA 0.612 56.724 56.100 0.020 0.000 0.960 232 R CB -0.301 30.000 30.300 0.001 0.000 0.856 232 R HN 0.271 nan 8.270 nan 0.000 0.436 233 I N 0.780 121.371 120.570 0.036 0.000 2.179 233 I HA -0.294 3.878 4.170 0.003 0.000 0.242 233 I C 2.635 178.779 176.117 0.045 0.000 1.088 233 I CA 1.437 62.757 61.300 0.034 0.000 1.357 233 I CB -0.354 37.659 38.000 0.023 0.000 1.051 233 I HN 0.278 nan 8.210 nan 0.000 0.409 234 E N 0.249 120.482 120.200 0.055 0.000 2.160 234 E HA -0.294 4.058 4.350 0.003 0.000 0.195 234 E C 2.203 178.859 176.600 0.094 0.000 0.991 234 E CA 1.454 57.893 56.400 0.065 0.000 0.810 234 E CB -0.115 29.624 29.700 0.066 0.000 0.742 234 E HN 0.472 nan 8.360 nan 0.000 0.466 235 Y N 1.589 121.855 120.300 -0.057 0.000 2.130 235 Y HA -0.094 4.458 4.550 0.003 0.000 0.287 235 Y C 2.030 177.823 175.900 -0.179 0.000 1.124 235 Y CA 1.723 59.746 58.100 -0.128 0.000 1.118 235 Y CB -0.357 37.990 38.460 -0.187 0.000 0.994 235 Y HN 0.060 nan 8.280 nan 0.000 0.497 236 N N -0.224 118.437 118.700 -0.065 0.000 2.258 236 N HA -0.179 4.563 4.740 0.003 0.000 0.187 236 N C 1.783 177.264 175.510 -0.049 0.000 1.012 236 N CA 1.626 54.615 53.050 -0.102 0.000 0.870 236 N CB -0.114 38.368 38.487 -0.008 0.000 0.977 236 N HN 0.254 nan 8.380 nan 0.000 0.434 237 V N 1.387 121.291 119.914 -0.016 0.000 2.591 237 V HA -0.115 4.007 4.120 0.003 0.000 0.249 237 V C 1.915 178.016 176.094 0.012 0.000 1.053 237 V CA 1.259 63.566 62.300 0.012 0.000 1.068 237 V CB -0.282 31.553 31.823 0.020 0.000 0.689 237 V HN 0.245 nan 8.190 nan 0.000 0.462 238 E N -0.356 119.846 120.200 0.004 0.000 2.106 238 E HA -0.204 4.148 4.350 0.003 0.000 0.192 238 E C 1.901 178.513 176.600 0.020 0.000 0.984 238 E CA 1.293 57.707 56.400 0.023 0.000 0.806 238 E CB -0.155 29.571 29.700 0.042 0.000 0.750 238 E HN 0.674 nan 8.360 nan 0.000 0.458 239 H N -0.812 118.087 119.070 -0.285 0.000 2.547 239 H HA 0.203 4.761 4.556 0.003 0.000 0.266 239 H C 1.190 176.372 175.328 -0.244 0.000 0.988 239 H CA 0.616 56.456 56.048 -0.347 0.000 1.147 239 H CB 0.222 29.714 29.762 -0.450 0.000 1.365 239 H HN 0.177 nan 8.280 nan 0.000 0.589 240 A N -0.399 122.446 122.820 0.042 0.000 2.085 240 A HA 0.115 4.437 4.320 0.003 0.000 0.208 240 A C 2.197 179.851 177.584 0.117 0.000 1.191 240 A CA 0.275 52.401 52.037 0.148 0.000 0.799 240 A CB -0.045 19.023 19.000 0.113 0.000 0.877 240 A HN 0.216 nan 8.150 nan 0.000 0.473 241 V N 0.868 120.809 119.914 0.045 0.000 2.323 241 V HA -0.160 3.962 4.120 0.003 0.000 0.244 241 V C 1.603 177.709 176.094 0.020 0.000 1.041 241 V CA 2.106 64.423 62.300 0.028 0.000 1.025 241 V CB -0.550 31.276 31.823 0.005 0.000 0.656 241 V HN 0.477 nan 8.190 nan 0.000 0.451 242 D N -1.669 118.712 120.400 -0.032 0.000 2.378 242 D HA -0.087 4.555 4.640 0.003 0.000 0.227 242 D C 1.702 178.021 176.300 0.031 0.000 1.012 242 D CA 0.837 54.804 54.000 -0.055 0.000 0.905 242 D CB 0.075 40.772 40.800 -0.173 0.000 0.895 242 D HN 0.572 nan 8.370 nan 0.000 0.532 243 Y N 0.191 120.463 120.300 -0.046 0.000 2.389 243 Y HA -0.078 4.473 4.550 0.003 0.000 0.292 243 Y C 2.182 178.069 175.900 -0.023 0.000 1.117 243 Y CA 0.176 58.257 58.100 -0.031 0.000 1.195 243 Y CB 0.656 39.106 38.460 -0.017 0.000 1.076 243 Y HN -0.201 nan 8.280 nan 0.000 0.548 244 V N 0.244 120.244 119.914 0.144 0.000 3.380 244 V HA -0.111 4.011 4.120 0.003 0.000 0.268 244 V C 0.249 176.367 176.094 0.040 0.000 1.168 244 V CA 0.984 63.319 62.300 0.059 0.000 1.156 244 V CB -0.613 31.236 31.823 0.044 0.000 0.785 244 V HN 0.272 nan 8.190 nan 0.000 0.487 245 E N 0.000 120.228 120.200 0.047 0.000 2.725 245 E HA 0.000 4.352 4.350 0.003 0.000 0.291 245 E CA 0.000 56.415 56.400 0.026 0.000 0.976 245 E CB 0.000 29.708 29.700 0.013 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440