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_S DATA FIRST_RESID 159 DATA SEQUENCE HLEGEVNKIK SALLSTNKAV VSLSNGVSVL TSKVLDLKNY IDKQLLPIVN 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 159 H HA 0.000 nan 4.556 nan 0.000 0.296 159 H C 0.000 175.328 175.328 -0.000 0.000 0.993 159 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 159 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 160 L N 1.843 123.190 121.223 0.207 0.000 2.137 160 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 160 L C 2.513 179.416 176.870 0.055 0.000 1.085 160 L CA 2.182 57.104 54.840 0.136 0.000 0.760 160 L CB -0.330 41.776 42.059 0.079 0.000 0.893 160 L HN 0.428 nan 8.230 nan 0.000 0.434 161 E N -0.005 120.206 120.200 0.018 0.000 2.085 161 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 161 E C 2.109 178.687 176.600 -0.037 0.000 0.994 161 E CA 1.283 57.678 56.400 -0.009 0.000 0.801 161 E CB -0.165 29.526 29.700 -0.016 0.000 0.743 161 E HN 0.517 nan 8.360 nan 0.000 0.453 162 G N 0.735 109.477 108.800 -0.097 0.000 2.422 162 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 162 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 162 G C 1.419 176.261 174.900 -0.096 0.000 1.146 162 G CA 0.604 45.612 45.100 -0.152 0.000 0.769 162 G HN 0.197 nan 8.290 nan 0.000 0.547 163 E N 0.455 120.636 120.200 -0.032 0.000 2.046 163 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 163 E C 2.846 179.458 176.600 0.020 0.000 0.982 163 E CA 0.494 56.918 56.400 0.039 0.000 0.800 163 E CB -0.812 28.961 29.700 0.123 0.000 0.756 163 E HN 0.258 nan 8.360 nan 0.000 0.449 164 V N 2.772 122.697 119.914 0.018 0.000 2.688 164 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 164 V C 2.073 178.167 176.094 0.000 0.000 1.084 164 V CA 1.387 63.694 62.300 0.011 0.000 1.103 164 V CB -0.519 31.310 31.823 0.010 0.000 0.688 164 V HN 0.252 nan 8.190 nan 0.000 0.480 165 N N -0.071 118.623 118.700 -0.011 0.000 2.354 165 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 165 N C 1.830 177.332 175.510 -0.013 0.000 1.021 165 N CA 0.948 53.988 53.050 -0.018 0.000 0.887 165 N CB 0.114 38.581 38.487 -0.034 0.000 0.974 165 N HN 0.544 nan 8.380 nan 0.000 0.437 166 K N 0.481 120.875 120.400 -0.009 0.000 2.044 166 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 166 K C 2.105 178.707 176.600 0.002 0.000 1.049 166 K CA 0.529 56.814 56.287 -0.003 0.000 0.945 166 K CB 0.093 32.596 32.500 0.004 0.000 0.724 166 K HN 0.081 nan 8.250 nan 0.000 0.440 167 I N 1.956 122.529 120.570 0.006 0.000 2.194 167 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 167 I C 2.648 178.767 176.117 0.003 0.000 1.093 167 I CA 1.350 62.654 61.300 0.007 0.000 1.355 167 I CB -0.261 37.745 38.000 0.009 0.000 1.046 167 I HN 0.211 nan 8.210 nan 0.000 0.413 168 K N 0.915 121.315 120.400 0.001 0.000 2.032 168 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 168 K C 2.204 178.803 176.600 -0.001 0.000 1.048 168 K CA 1.998 58.285 56.287 -0.001 0.000 0.927 168 K CB -0.013 32.485 32.500 -0.003 0.000 0.712 168 K HN 0.181 nan 8.250 nan 0.000 0.441 169 S N 0.654 116.353 115.700 -0.003 0.000 2.383 169 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 169 S C 2.021 176.621 174.600 -0.001 0.000 1.026 169 S CA 1.025 59.224 58.200 -0.003 0.000 0.981 169 S CB -0.205 62.993 63.200 -0.005 0.000 0.818 169 S HN 0.527 nan 8.310 nan 0.000 0.472 170 A N 1.697 124.517 122.820 0.000 0.000 1.858 170 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 170 A C 2.101 179.686 177.584 0.001 0.000 1.190 170 A CA 1.137 53.175 52.037 0.002 0.000 0.617 170 A CB -0.886 18.116 19.000 0.003 0.000 0.827 170 A HN 0.443 nan 8.150 nan 0.000 0.443 171 L N -0.479 120.745 121.223 0.001 0.000 2.079 171 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 171 L C 2.394 179.264 176.870 0.001 0.000 1.081 171 L CA 1.326 56.166 54.840 0.001 0.000 0.752 171 L CB -0.281 41.779 42.059 0.001 0.000 0.896 171 L HN 0.435 nan 8.230 nan 0.000 0.433 172 L N -1.641 119.582 121.223 -0.000 0.000 2.275 172 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 172 L C 2.573 179.443 176.870 -0.000 0.000 1.119 172 L CA 0.758 55.598 54.840 -0.001 0.000 0.790 172 L CB -0.295 41.763 42.059 -0.001 0.000 0.919 172 L HN 0.172 nan 8.230 nan 0.000 0.443 173 S N -1.201 114.499 115.700 -0.000 0.000 2.404 173 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 173 S C 1.994 176.594 174.600 0.000 0.000 1.040 173 S CA 1.253 59.453 58.200 -0.000 0.000 0.957 173 S CB 0.027 63.227 63.200 0.000 0.000 0.826 173 S HN 0.358 nan 8.310 nan 0.000 0.491 174 T N 3.008 117.563 114.554 0.001 0.000 2.665 174 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 174 T C 1.664 176.364 174.700 0.001 0.000 1.035 174 T CA 1.576 63.677 62.100 0.001 0.000 1.151 174 T CB -0.554 68.315 68.868 0.001 0.000 0.862 174 T HN 0.335 nan 8.240 nan 0.000 0.438 175 N N 0.976 119.676 118.700 0.000 0.000 2.166 175 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 175 N C 1.783 177.293 175.510 0.000 0.000 1.019 175 N CA 0.988 54.038 53.050 0.000 0.000 0.856 175 N CB -0.188 38.299 38.487 0.000 0.000 0.993 175 N HN 0.455 nan 8.380 nan 0.000 0.426 176 K N 0.354 120.754 120.400 -0.000 0.000 2.211 176 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 176 K C 1.901 178.501 176.600 -0.000 0.000 1.050 176 K CA 0.899 57.186 56.287 -0.000 0.000 0.945 176 K CB 0.006 32.505 32.500 -0.000 0.000 0.732 176 K HN 0.140 nan 8.250 nan 0.000 0.451 177 A N 1.013 123.833 122.820 -0.000 0.000 1.872 177 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 177 A C 2.349 179.933 177.584 0.000 0.000 1.187 177 A CA 1.080 53.117 52.037 -0.000 0.000 0.614 177 A CB -0.583 18.417 19.000 0.000 0.000 0.826 177 A HN 0.038 nan 8.150 nan 0.000 0.442 178 V N -0.068 119.846 119.914 0.000 0.000 2.332 178 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 178 V C 2.564 178.658 176.094 0.000 0.000 1.055 178 V CA 2.080 64.380 62.300 0.000 0.000 1.038 178 V CB -0.914 30.909 31.823 0.000 0.000 0.651 178 V HN 0.361 nan 8.190 nan 0.000 0.450 179 V N 1.079 120.993 119.914 0.000 0.000 2.343 179 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 179 V C 2.681 178.775 176.094 -0.000 0.000 1.051 179 V CA 2.269 64.569 62.300 0.000 0.000 1.036 179 V CB -0.854 30.968 31.823 -0.000 0.000 0.654 179 V HN 0.767 nan 8.190 nan 0.000 0.451 180 S N 0.279 115.979 115.700 -0.000 0.000 2.383 180 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 180 S C 1.938 176.538 174.600 -0.001 0.000 1.026 180 S CA 1.476 59.676 58.200 -0.000 0.000 0.981 180 S CB -0.578 62.621 63.200 -0.001 0.000 0.818 180 S HN 0.378 nan 8.310 nan 0.000 0.472 181 L N 2.173 123.395 121.223 -0.000 0.000 2.056 181 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 181 L C 2.474 179.344 176.870 -0.000 0.000 1.078 181 L CA 1.669 56.509 54.840 -0.000 0.000 0.749 181 L CB -1.205 40.854 42.059 -0.000 0.000 0.901 181 L HN 0.283 nan 8.230 nan 0.000 0.433 182 S N 0.201 115.901 115.700 -0.000 0.000 2.359 182 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 182 S C 1.733 176.333 174.600 0.000 0.000 1.035 182 S CA 1.512 59.712 58.200 0.000 0.000 1.018 182 S CB -0.539 62.662 63.200 0.000 0.000 0.876 182 S HN 0.552 nan 8.310 nan 0.000 0.448 183 N N 1.284 119.984 118.700 -0.000 0.000 2.166 183 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 183 N C 1.883 177.393 175.510 -0.000 0.000 1.019 183 N CA 1.215 54.264 53.050 -0.000 0.000 0.856 183 N CB -0.887 37.600 38.487 -0.000 0.000 0.993 183 N HN 0.490 nan 8.380 nan 0.000 0.426 184 G N 0.763 109.562 108.800 -0.001 0.000 2.402 184 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 184 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 184 G C 1.696 176.596 174.900 -0.001 0.000 1.162 184 G CA 0.671 45.771 45.100 -0.001 0.000 0.777 184 G HN 0.195 nan 8.290 nan 0.000 0.539 185 V N 1.161 121.075 119.914 -0.001 0.000 2.427 185 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 185 V C 3.090 179.184 176.094 0.000 0.000 1.051 185 V CA 2.078 64.378 62.300 -0.000 0.000 1.048 185 V CB -0.533 31.290 31.823 0.000 0.000 0.666 185 V HN 0.348 nan 8.190 nan 0.000 0.456 186 S N 0.254 115.955 115.700 0.001 0.000 2.359 186 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 186 S C 2.021 176.621 174.600 0.001 0.000 1.035 186 S CA 1.728 59.928 58.200 0.001 0.000 1.018 186 S CB -0.337 62.864 63.200 0.001 0.000 0.876 186 S HN 0.411 nan 8.310 nan 0.000 0.448 187 V N 1.591 121.506 119.914 0.000 0.000 2.515 187 V HA -0.094 4.026 4.120 -0.000 0.000 0.250 187 V C 2.195 178.289 176.094 -0.001 0.000 1.058 187 V CA 1.251 63.551 62.300 -0.000 0.000 1.064 187 V CB -0.651 31.171 31.823 -0.001 0.000 0.675 187 V HN 0.319 nan 8.190 nan 0.000 0.461 188 L N 0.252 121.474 121.223 -0.001 0.000 2.027 188 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 188 L C 2.506 179.375 176.870 -0.000 0.000 1.074 188 L CA 2.401 57.240 54.840 -0.002 0.000 0.745 188 L CB -1.035 41.023 42.059 -0.002 0.000 0.898 188 L HN 0.341 nan 8.230 nan 0.000 0.433 189 T N -0.782 113.772 114.554 0.001 0.000 2.720 189 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 189 T C 2.017 176.720 174.700 0.005 0.000 1.037 189 T CA 1.677 63.779 62.100 0.003 0.000 1.144 189 T CB -0.525 68.345 68.868 0.003 0.000 0.864 189 T HN 0.667 nan 8.240 nan 0.000 0.444 190 S N 1.346 117.048 115.700 0.004 0.000 2.402 190 S HA -0.028 4.442 4.470 -0.000 0.000 0.229 190 S C 1.937 176.540 174.600 0.007 0.000 1.021 190 S CA 0.513 58.716 58.200 0.006 0.000 0.974 190 S CB -0.188 63.015 63.200 0.005 0.000 0.800 190 S HN 0.248 nan 8.310 nan 0.000 0.484 191 K N 1.237 121.639 120.400 0.002 0.000 2.155 191 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 191 K C 2.207 178.808 176.600 0.002 0.000 1.052 191 K CA 0.869 57.156 56.287 -0.001 0.000 0.948 191 K CB -0.945 31.550 32.500 -0.008 0.000 0.728 191 K HN 0.385 nan 8.250 nan 0.000 0.448 192 V N 1.676 121.592 119.914 0.004 0.000 2.358 192 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 192 V C 2.327 178.430 176.094 0.015 0.000 1.047 192 V CA 1.199 63.503 62.300 0.007 0.000 1.035 192 V CB -0.451 31.376 31.823 0.006 0.000 0.658 192 V HN 0.128 nan 8.190 nan 0.000 0.452 193 L N 0.387 121.619 121.223 0.015 0.000 2.141 193 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 193 L C 1.926 178.815 176.870 0.032 0.000 1.094 193 L CA 1.934 56.787 54.840 0.021 0.000 0.763 193 L CB -0.820 41.249 42.059 0.016 0.000 0.908 193 L HN 0.286 nan 8.230 nan 0.000 0.437 194 D N -0.646 119.773 120.400 0.031 0.000 2.117 194 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 194 D C 2.333 178.678 176.300 0.074 0.000 0.982 194 D CA 1.323 55.351 54.000 0.048 0.000 0.828 194 D CB -0.159 40.659 40.800 0.029 0.000 0.967 194 D HN 0.333 nan 8.370 nan 0.000 0.464 195 L N 0.604 121.855 121.223 0.046 0.000 2.046 195 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 195 L C 2.447 179.374 176.870 0.094 0.000 1.077 195 L CA 1.006 55.879 54.840 0.056 0.000 0.747 195 L CB -0.373 41.697 42.059 0.018 0.000 0.896 195 L HN 0.018 nan 8.230 nan 0.000 0.432 196 K N 0.429 120.867 120.400 0.063 0.000 2.097 196 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 196 K C 1.671 178.308 176.600 0.061 0.000 1.049 196 K CA 1.477 57.797 56.287 0.055 0.000 0.933 196 K CB -0.179 32.341 32.500 0.034 0.000 0.717 196 K HN 0.333 nan 8.250 nan 0.000 0.442 197 N N 0.169 118.910 118.700 0.068 0.000 2.171 197 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 197 N C 1.781 177.331 175.510 0.066 0.000 1.021 197 N CA 0.930 54.013 53.050 0.054 0.000 0.854 197 N CB -0.473 38.044 38.487 0.050 0.000 0.994 197 N HN 0.275 nan 8.380 nan 0.000 0.426 198 Y N 1.615 121.915 120.300 0.000 0.000 2.274 198 Y HA -0.047 4.503 4.550 0.000 0.000 0.290 198 Y C 2.157 178.057 175.900 0.000 0.000 1.145 198 Y CA 1.217 59.318 58.100 0.000 0.000 1.203 198 Y CB -0.121 38.339 38.460 0.000 0.000 0.984 198 Y HN -0.019 nan 8.280 nan 0.000 0.533 199 I N -0.531 120.137 120.570 0.164 0.000 2.233 199 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 199 I C 2.261 178.377 176.117 -0.002 0.000 1.093 199 I CA 1.495 62.849 61.300 0.091 0.000 1.380 199 I CB -0.432 37.623 38.000 0.091 0.000 1.067 199 I HN 0.215 nan 8.210 nan 0.000 0.413 200 D N 1.530 121.930 120.400 -0.001 0.000 2.077 200 D HA -0.174 4.465 4.640 -0.000 0.000 0.196 200 D C 2.085 178.354 176.300 -0.052 0.000 0.986 200 D CA 1.636 55.624 54.000 -0.019 0.000 0.829 200 D CB 0.103 40.900 40.800 -0.005 0.000 0.983 200 D HN 0.206 nan 8.370 nan 0.000 0.453 201 K N -0.518 119.840 120.400 -0.070 0.000 2.228 201 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 201 K C 2.257 178.764 176.600 -0.155 0.000 1.051 201 K CA 0.594 56.827 56.287 -0.091 0.000 0.960 201 K CB 0.268 32.726 32.500 -0.070 0.000 0.743 201 K HN 0.189 nan 8.250 nan 0.000 0.458 202 Q N 0.064 119.698 119.800 -0.276 0.000 2.388 202 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 202 Q C 2.123 177.943 176.000 -0.300 0.000 0.946 202 Q CA 0.450 56.017 55.803 -0.393 0.000 0.880 202 Q CB -0.119 28.089 28.738 -0.884 0.000 0.997 202 Q HN 0.130 nan 8.270 nan 0.000 0.552 203 L N 1.115 122.170 121.223 -0.278 0.000 2.007 203 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 203 L C 2.245 179.079 176.870 -0.061 0.000 1.073 203 L CA 1.369 56.140 54.840 -0.115 0.000 0.744 203 L CB -0.802 41.247 42.059 -0.016 0.000 0.898 203 L HN 0.116 nan 8.230 nan 0.000 0.435 204 L N 0.374 121.567 121.223 -0.050 0.000 2.013 204 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 204 L C -0.117 176.733 176.870 -0.034 0.000 1.073 204 L CA 1.696 56.517 54.840 -0.030 0.000 0.753 204 L CB -2.317 39.727 42.059 -0.024 0.000 0.890 204 L HN 0.309 nan 8.230 nan 0.000 0.432 205 P HA -0.258 nan 4.420 nan 0.000 0.215 205 P C 1.815 179.094 177.300 -0.034 0.000 1.157 205 P CA 1.785 64.860 63.100 -0.041 0.000 0.874 205 P CB -0.110 31.559 31.700 -0.052 0.000 0.790 206 I N -0.082 120.465 120.570 -0.039 0.000 2.614 206 I HA -0.103 4.067 4.170 -0.000 0.000 0.258 206 I C 0.771 176.878 176.117 -0.016 0.000 1.189 206 I CA 0.945 62.228 61.300 -0.027 0.000 1.462 206 I CB 0.131 38.115 38.000 -0.028 0.000 1.092 206 I HN -0.283 nan 8.210 nan 0.000 0.442 207 V N 2.254 122.159 119.914 -0.015 0.000 3.273 207 V HA 0.095 4.215 4.120 -0.000 0.000 0.379 207 V C 0.312 176.402 176.094 -0.007 0.000 1.256 207 V CA 0.211 62.506 62.300 -0.008 0.000 1.455 207 V CB -1.924 29.897 31.823 -0.004 0.000 1.247 207 V HN 0.412 nan 8.190 nan 0.000 0.469 208 N N 0.000 118.695 118.700 -0.008 0.000 0.000 208 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 208 N CA 0.000 53.046 53.050 -0.007 0.000 0.000 208 N CB 0.000 38.482 38.487 -0.009 0.000 0.000 208 N HN 0.000 nan 8.380 nan 0.000 0.000