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 2g9j_1_D DATA FIRST_RESID 248 DATA SEQUENCE GCGKSIDDLE DELYAQKLKY KAISEELDHA LKDMTSI 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 248 G HA2 0.000 nan 3.960 nan 0.000 0.244 248 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 248 G C 0.000 174.899 174.900 -0.002 0.000 0.946 248 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 249 C N 0.545 119.843 119.300 -0.002 0.000 2.644 249 C HA -0.015 4.443 4.460 -0.003 0.000 0.417 249 C C 1.077 176.065 174.990 -0.003 0.000 1.304 249 C CA 0.676 59.692 59.018 -0.003 0.000 2.035 249 C CB 0.458 28.196 27.740 -0.004 0.000 2.673 249 C HN -0.132 8.097 8.230 -0.003 0.000 0.602 250 G N 4.990 113.788 108.800 -0.004 0.000 3.180 250 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.197 250 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.197 250 G C -0.778 174.120 174.900 -0.003 0.000 1.149 250 G CA 0.302 45.400 45.100 -0.004 0.000 0.847 250 G HN 0.426 8.713 8.290 -0.004 0.000 0.469 251 K N -0.998 119.401 120.400 -0.002 0.000 2.988 251 K HA 0.314 4.723 4.320 -0.002 -0.091 0.198 251 K C 1.202 177.802 176.600 -0.000 0.000 1.634 251 K CA -0.101 56.185 56.287 -0.001 0.000 1.307 251 K CB 2.061 34.561 32.500 -0.001 0.000 1.949 251 K HN -0.410 7.839 8.250 -0.002 0.000 0.596 252 S N 1.699 117.399 115.700 0.000 0.000 2.370 252 S HA -0.236 4.235 4.470 0.002 0.000 0.226 252 S C 1.841 176.443 174.600 0.002 0.000 1.033 252 S CA 3.461 61.662 58.200 0.001 0.000 1.011 252 S CB -0.223 62.977 63.200 0.001 0.000 0.852 252 S HN -0.081 8.228 8.310 -0.000 0.000 0.457 253 I N 0.536 121.106 120.570 0.001 0.000 2.361 253 I HA -0.328 3.843 4.170 0.002 0.000 0.251 253 I C 1.144 177.262 176.117 0.002 0.000 1.133 253 I CA 2.001 63.302 61.300 0.001 0.000 1.413 253 I CB -1.287 36.712 38.000 -0.002 0.000 1.073 253 I HN -0.538 7.671 8.210 -0.001 0.000 0.424 254 D N 0.559 120.959 120.400 0.000 0.000 2.117 254 D HA -0.273 4.365 4.640 -0.004 0.000 0.197 254 D C 2.370 178.674 176.300 0.006 0.000 0.987 254 D CA 4.671 58.670 54.000 -0.001 0.000 0.829 254 D CB -0.637 40.161 40.800 -0.003 0.000 0.961 254 D HN -0.641 7.613 8.370 -0.001 0.115 0.460 255 D N 0.307 120.712 120.400 0.008 0.000 2.178 255 D HA -0.194 4.456 4.640 0.017 0.000 0.201 255 D C 2.283 178.594 176.300 0.018 0.000 0.980 255 D CA 3.418 57.426 54.000 0.014 0.000 0.842 255 D CB -0.203 40.603 40.800 0.011 0.000 0.948 255 D HN -0.577 7.796 8.370 0.006 0.000 0.472 256 L N -0.172 121.059 121.223 0.014 0.000 2.027 256 L HA -0.314 4.036 4.340 0.016 0.000 0.206 256 L C 1.852 178.737 176.870 0.026 0.000 1.074 256 L CA 3.981 58.830 54.840 0.016 0.000 0.745 256 L CB -0.120 41.944 42.059 0.009 0.000 0.898 256 L HN -0.421 7.706 8.230 0.010 0.109 0.433 257 E N -0.805 119.409 120.200 0.024 0.000 2.106 257 E HA -0.432 3.943 4.350 0.041 0.000 0.192 257 E C 2.402 179.042 176.600 0.066 0.000 0.984 257 E CA 3.363 59.783 56.400 0.034 0.000 0.806 257 E CB -0.456 29.249 29.700 0.008 0.000 0.750 257 E HN 0.549 8.806 8.360 0.015 0.112 0.458 258 D N -0.085 120.347 120.400 0.053 0.000 2.106 258 D HA -0.333 4.361 4.640 0.091 0.000 0.191 258 D C 1.905 178.272 176.300 0.110 0.000 0.997 258 D CA 3.862 57.910 54.000 0.079 0.000 0.834 258 D CB 0.170 40.999 40.800 0.048 0.000 0.956 258 D HN 0.118 8.398 8.370 0.031 0.109 0.448 259 E N -0.130 120.111 120.200 0.069 0.000 2.072 259 E HA -0.264 4.117 4.350 0.052 0.000 0.190 259 E C 2.177 178.811 176.600 0.057 0.000 0.982 259 E CA 2.549 58.982 56.400 0.054 0.000 0.803 259 E CB 0.203 29.922 29.700 0.032 0.000 0.755 259 E HN -0.522 7.869 8.360 0.052 0.000 0.453 260 L N 0.676 121.937 121.223 0.063 0.000 1.990 260 L HA -0.412 3.942 4.340 0.024 0.000 0.213 260 L C 1.559 178.483 176.870 0.091 0.000 1.072 260 L CA 3.430 58.303 54.840 0.057 0.000 0.755 260 L CB -0.533 41.558 42.059 0.053 0.000 0.889 260 L HN 0.478 8.620 8.230 0.059 0.123 0.432 261 Y N -0.647 119.653 120.300 -0.000 0.000 2.128 261 Y HA -0.562 3.991 4.550 0.005 0.000 0.284 261 Y C 1.324 177.232 175.900 0.013 0.000 1.154 261 Y CA 3.497 61.600 58.100 0.005 0.000 1.149 261 Y CB -0.405 38.057 38.460 0.004 0.000 0.976 261 Y HN 0.115 8.429 8.280 0.235 0.107 0.505 262 A N -2.361 120.443 122.820 -0.025 0.000 1.877 262 A HA -0.386 3.797 4.320 -0.228 0.000 0.216 262 A C 2.352 179.887 177.584 -0.082 0.000 1.186 262 A CA 3.152 55.127 52.037 -0.102 0.000 0.620 262 A CB -0.787 18.213 19.000 0.001 0.000 0.822 262 A HN -0.389 7.768 8.150 0.124 0.067 0.443 263 Q N -1.955 117.831 119.800 -0.024 0.000 2.084 263 Q HA -0.325 4.022 4.340 0.011 0.000 0.202 263 Q C 2.933 178.943 176.000 0.016 0.000 0.978 263 Q CA 2.808 58.612 55.803 0.001 0.000 0.844 263 Q CB -0.449 28.292 28.738 0.005 0.000 0.898 263 Q HN 0.519 8.672 8.270 -0.002 0.117 0.426 264 K N 0.140 120.529 120.400 -0.018 0.000 2.148 264 K HA -0.223 4.123 4.320 0.043 0.000 0.204 264 K C 2.718 179.325 176.600 0.011 0.000 1.050 264 K CA 3.112 59.403 56.287 0.006 0.000 0.942 264 K CB -0.222 32.267 32.500 -0.018 0.000 0.724 264 K HN -0.129 8.101 8.250 -0.033 0.000 0.446 265 L N -0.554 120.601 121.223 -0.113 0.000 2.056 265 L HA -0.387 3.886 4.340 -0.112 0.000 0.207 265 L C 1.900 178.737 176.870 -0.055 0.000 1.078 265 L CA 3.214 57.971 54.840 -0.140 0.000 0.749 265 L CB -0.477 41.405 42.059 -0.295 0.000 0.901 265 L HN -0.269 7.769 8.230 -0.182 0.083 0.433 266 K N -0.796 119.586 120.400 -0.032 0.000 2.097 266 K HA -0.394 3.909 4.320 -0.028 0.000 0.205 266 K C 2.229 178.847 176.600 0.030 0.000 1.050 266 K CA 3.523 59.807 56.287 -0.005 0.000 0.938 266 K CB -0.250 32.253 32.500 0.005 0.000 0.718 266 K HN -0.012 8.208 8.250 -0.049 0.000 0.442 267 Y N 0.467 120.739 120.300 -0.046 0.000 2.181 267 Y HA -0.456 4.079 4.550 -0.024 0.000 0.288 267 Y C 1.771 177.654 175.900 -0.029 0.000 1.146 267 Y CA 3.707 61.789 58.100 -0.031 0.000 1.164 267 Y CB 0.061 38.505 38.460 -0.026 0.000 0.982 267 Y HN 0.428 8.630 8.280 0.174 0.182 0.515 268 K N 0.305 120.753 120.400 0.080 0.000 2.026 268 K HA -0.405 3.915 4.320 0.000 0.000 0.208 268 K C 2.066 178.626 176.600 -0.066 0.000 1.048 268 K CA 3.293 59.581 56.287 0.003 0.000 0.929 268 K CB -0.001 32.515 32.500 0.025 0.000 0.713 268 K HN 0.191 8.345 8.250 0.142 0.180 0.439 269 A N -0.136 122.650 122.820 -0.057 0.000 1.858 269 A HA -0.256 4.030 4.320 -0.057 0.000 0.216 269 A C 2.212 179.746 177.584 -0.083 0.000 1.190 269 A CA 3.132 55.132 52.037 -0.063 0.000 0.617 269 A CB -0.792 18.177 19.000 -0.052 0.000 0.827 269 A HN 0.198 8.151 8.150 -0.037 0.174 0.443 270 I N -1.889 118.618 120.570 -0.106 0.000 2.226 270 I HA -0.395 3.726 4.170 -0.082 0.000 0.245 270 I C 1.471 177.495 176.117 -0.156 0.000 1.100 270 I CA 2.513 63.741 61.300 -0.119 0.000 1.374 270 I CB -0.565 37.364 38.000 -0.118 0.000 1.057 270 I HN 0.481 8.521 8.210 -0.099 0.111 0.413 271 S N 0.011 115.563 115.700 -0.247 0.000 2.371 271 S HA -0.336 4.003 4.470 -0.218 0.000 0.224 271 S C 2.279 176.809 174.600 -0.117 0.000 1.029 271 S CA 4.022 62.078 58.200 -0.240 0.000 0.978 271 S CB -0.492 62.480 63.200 -0.379 0.000 0.833 271 S HN -0.133 7.994 8.310 -0.304 0.000 0.466 272 E N 2.686 122.832 120.200 -0.090 0.000 2.077 272 E HA -0.332 4.007 4.350 -0.019 0.000 0.193 272 E C 1.998 178.593 176.600 -0.010 0.000 0.989 272 E CA 3.092 59.470 56.400 -0.037 0.000 0.800 272 E CB -0.078 29.600 29.700 -0.037 0.000 0.746 272 E HN 0.123 8.309 8.360 -0.111 0.107 0.452 273 E N 0.376 120.555 120.200 -0.034 0.000 2.031 273 E HA -0.271 4.067 4.350 -0.019 0.000 0.193 273 E C 2.592 179.204 176.600 0.020 0.000 0.994 273 E CA 2.771 59.162 56.400 -0.016 0.000 0.800 273 E CB -0.330 29.348 29.700 -0.037 0.000 0.752 273 E HN -0.005 8.213 8.360 -0.058 0.106 0.447 274 L N -1.931 119.284 121.223 -0.014 0.000 2.156 274 L HA -0.286 4.056 4.340 0.002 0.000 0.208 274 L C 2.068 178.938 176.870 -0.000 0.000 1.095 274 L CA 3.219 58.052 54.840 -0.011 0.000 0.770 274 L CB -0.322 41.714 42.059 -0.039 0.000 0.914 274 L HN -0.140 8.063 8.230 -0.044 0.000 0.439 275 D N -0.249 120.151 120.400 -0.001 0.000 2.104 275 D HA -0.399 4.234 4.640 -0.012 0.000 0.194 275 D C 1.958 178.275 176.300 0.028 0.000 0.994 275 D CA 3.822 57.825 54.000 0.004 0.000 0.830 275 D CB 0.209 41.011 40.800 0.003 0.000 0.959 275 D HN 0.272 8.521 8.370 -0.018 0.110 0.452 276 H N 0.210 119.262 119.070 -0.030 0.000 2.421 276 H HA -0.270 4.274 4.556 -0.020 0.000 0.298 276 H C 1.847 177.162 175.328 -0.021 0.000 1.087 276 H CA 3.228 59.262 56.048 -0.023 0.000 1.330 276 H CB 0.216 29.965 29.762 -0.023 0.000 1.388 276 H HN -0.157 8.211 8.280 0.146 0.000 0.526 277 A N -0.791 122.078 122.820 0.082 0.000 1.908 277 A HA -0.317 4.045 4.320 0.071 0.000 0.218 277 A C 1.728 179.290 177.584 -0.036 0.000 1.181 277 A CA 3.255 55.312 52.037 0.033 0.000 0.627 277 A CB -0.425 18.594 19.000 0.032 0.000 0.818 277 A HN -0.150 7.949 8.150 0.107 0.116 0.445 278 L N -4.242 116.956 121.223 -0.041 0.000 2.307 278 L HA 0.135 4.449 4.340 -0.044 0.000 0.211 278 L C 2.260 179.082 176.870 -0.080 0.000 1.099 278 L CA 0.604 55.414 54.840 -0.050 0.000 0.816 278 L CB -0.973 41.066 42.059 -0.033 0.000 0.952 278 L HN -0.384 7.830 8.230 -0.025 0.000 0.455 279 K N 0.023 120.354 120.400 -0.114 0.000 2.147 279 K HA -0.271 3.991 4.320 -0.096 0.000 0.205 279 K C 1.702 178.182 176.600 -0.200 0.000 1.049 279 K CA 2.341 58.540 56.287 -0.147 0.000 0.936 279 K CB -0.560 31.840 32.500 -0.168 0.000 0.722 279 K HN 0.159 8.171 8.250 -0.100 0.178 0.446 280 D N -0.952 119.284 120.400 -0.273 0.000 2.137 280 D HA -0.300 4.141 4.640 -0.332 0.000 0.189 280 D C 1.328 177.553 176.300 -0.126 0.000 0.998 280 D CA 2.880 56.733 54.000 -0.245 0.000 0.839 280 D CB 0.140 40.834 40.800 -0.176 0.000 0.962 280 D HN -0.165 8.009 8.370 -0.278 0.029 0.446 281 M N -5.410 114.138 119.600 -0.087 0.000 2.412 281 M HA 0.130 4.580 4.480 -0.050 0.000 0.263 281 M C 1.060 177.330 176.300 -0.050 0.000 1.122 281 M CA 0.533 55.799 55.300 -0.056 0.000 1.179 281 M CB 0.533 33.110 32.600 -0.039 0.000 1.335 281 M HN -0.676 7.561 8.290 -0.088 0.000 0.465 282 T N -1.345 113.178 114.554 -0.052 0.000 8.916 282 T HA -0.389 4.005 4.350 -0.040 -0.068 0.358 282 T C -0.807 173.876 174.700 -0.029 0.000 1.831 282 T CA 1.357 63.432 62.100 -0.042 0.000 2.710 282 T CB -0.393 68.449 68.868 -0.044 0.000 2.731 282 T HN -0.345 7.860 8.240 -0.058 0.000 1.221 283 S N 0.072 115.755 115.700 -0.027 0.000 2.216 283 S HA 0.260 4.720 4.470 -0.018 0.000 0.156 283 S C -1.005 173.584 174.600 -0.018 0.000 1.665 283 S CA -0.593 57.595 58.200 -0.020 0.000 1.262 283 S CB 0.693 63.882 63.200 -0.018 0.000 1.207 283 S HN -0.119 8.021 8.310 -0.030 0.152 0.427 284 I N 0.000 120.560 120.570 -0.017 0.000 2.984 284 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 284 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 284 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 284 I HN 0.000 8.199 8.210 -0.018 0.000 0.494