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_C 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 3.964 3.960 0.007 0.000 0.244 248 G C 0.000 174.904 174.900 0.006 0.000 0.946 248 G CA 0.000 45.103 45.100 0.006 0.000 0.502 249 C N 1.036 120.341 119.300 0.007 0.000 3.260 249 C HA 0.375 4.839 4.460 0.007 0.000 0.366 249 C C -0.856 174.138 174.990 0.007 0.000 1.537 249 C CA -0.365 58.657 59.018 0.007 0.000 1.160 249 C CB 1.848 29.590 27.740 0.005 0.000 1.760 249 C HN 0.374 8.609 8.230 0.008 0.000 0.432 250 G N 1.311 110.115 108.800 0.006 0.000 2.778 250 G HA2 -0.030 3.934 3.960 0.006 0.000 0.287 250 G HA3 -0.030 3.933 3.960 0.004 0.000 0.287 250 G C -1.719 173.184 174.900 0.005 0.000 0.747 250 G CA 1.157 46.260 45.100 0.005 0.000 1.961 250 G HN 0.207 8.500 8.290 0.005 0.000 0.539 251 K N 3.034 123.437 120.400 0.005 0.000 3.001 251 K HA 0.164 4.487 4.320 0.004 0.000 0.241 251 K C -0.161 176.442 176.600 0.006 0.000 2.102 251 K CA 0.634 56.924 56.287 0.005 0.000 1.314 251 K CB 1.505 34.008 32.500 0.004 0.000 2.395 251 K HN -0.002 8.223 8.250 0.007 0.029 0.470 252 S N 0.358 116.062 115.700 0.007 0.000 2.835 252 S HA 0.182 4.657 4.470 0.008 0.000 0.248 252 S C -0.902 173.705 174.600 0.012 0.000 1.070 252 S CA -0.421 57.784 58.200 0.009 0.000 1.090 252 S CB 0.942 64.147 63.200 0.008 0.000 0.978 252 S HN 0.144 8.459 8.310 0.007 0.000 0.510 253 I N 2.728 123.305 120.570 0.013 0.000 2.546 253 I HA -0.361 3.820 4.170 0.018 0.000 0.255 253 I C -0.409 175.722 176.117 0.024 0.000 1.163 253 I CA 1.495 62.806 61.300 0.018 0.000 1.457 253 I CB 0.300 38.310 38.000 0.017 0.000 1.092 253 I HN -0.208 7.951 8.210 0.011 0.058 0.434 254 D N 1.440 121.850 120.400 0.018 0.000 2.104 254 D HA -0.328 4.458 4.640 0.019 -0.134 0.194 254 D C 1.906 178.221 176.300 0.025 0.000 0.994 254 D CA 4.741 58.751 54.000 0.018 0.000 0.830 254 D CB -0.964 39.842 40.800 0.009 0.000 0.959 254 D HN 0.294 8.649 8.370 0.013 0.023 0.452 255 D N -0.088 120.325 120.400 0.021 0.000 2.123 255 D HA -0.245 4.410 4.640 0.024 0.000 0.196 255 D C 2.168 178.487 176.300 0.033 0.000 0.992 255 D CA 3.292 57.306 54.000 0.024 0.000 0.833 255 D CB -0.381 40.429 40.800 0.017 0.000 0.954 255 D HN 0.172 8.552 8.370 0.017 0.000 0.455 256 L N -0.429 120.813 121.223 0.032 0.000 2.005 256 L HA -0.263 4.094 4.340 0.028 0.000 0.207 256 L C 2.154 179.061 176.870 0.062 0.000 1.072 256 L CA 3.662 58.523 54.840 0.035 0.000 0.744 256 L CB 0.050 42.125 42.059 0.026 0.000 0.895 256 L HN -0.699 7.448 8.230 0.027 0.099 0.433 257 E N -1.125 119.125 120.200 0.083 0.000 2.077 257 E HA -0.480 3.985 4.350 0.191 0.000 0.193 257 E C 2.369 179.094 176.600 0.208 0.000 0.989 257 E CA 3.389 59.885 56.400 0.160 0.000 0.800 257 E CB -0.406 29.368 29.700 0.123 0.000 0.746 257 E HN 0.298 8.588 8.360 0.062 0.107 0.452 258 D N -0.346 120.121 120.400 0.110 0.000 2.103 258 D HA -0.342 4.348 4.640 0.083 0.000 0.190 258 D C 1.854 178.223 176.300 0.115 0.000 0.997 258 D CA 3.631 57.686 54.000 0.092 0.000 0.833 258 D CB 0.154 40.982 40.800 0.047 0.000 0.961 258 D HN 0.101 8.408 8.370 0.074 0.107 0.447 259 E N -0.273 119.975 120.200 0.080 0.000 2.085 259 E HA -0.365 4.020 4.350 0.057 0.000 0.194 259 E C 2.223 178.858 176.600 0.060 0.000 0.994 259 E CA 2.848 59.284 56.400 0.060 0.000 0.801 259 E CB 0.071 29.793 29.700 0.036 0.000 0.743 259 E HN -0.374 8.026 8.360 0.065 0.000 0.453 260 L N 0.042 121.300 121.223 0.059 0.000 2.012 260 L HA -0.386 3.930 4.340 -0.041 0.000 0.210 260 L C 2.062 178.900 176.870 -0.053 0.000 1.073 260 L CA 3.232 58.062 54.840 -0.016 0.000 0.748 260 L CB -0.446 41.585 42.059 -0.047 0.000 0.891 260 L HN 0.134 8.305 8.230 0.078 0.106 0.431 261 Y N -2.572 117.731 120.300 0.005 0.000 2.263 261 Y HA -0.444 4.112 4.550 0.011 0.000 0.292 261 Y C 1.874 177.785 175.900 0.018 0.000 1.130 261 Y CA 4.096 62.202 58.100 0.011 0.000 1.179 261 Y CB -0.563 37.903 38.460 0.009 0.000 0.998 261 Y HN -0.288 8.189 8.280 0.329 0.000 0.532 262 A N -0.815 122.103 122.820 0.163 0.000 1.877 262 A HA -0.354 4.030 4.320 0.107 0.000 0.216 262 A C 2.339 179.970 177.584 0.077 0.000 1.186 262 A CA 3.330 55.428 52.037 0.103 0.000 0.620 262 A CB -0.822 18.225 19.000 0.078 0.000 0.822 262 A HN 0.480 8.665 8.150 0.175 0.070 0.443 263 Q N -2.390 117.443 119.800 0.056 0.000 2.167 263 Q HA -0.262 4.115 4.340 0.062 0.000 0.202 263 Q C 2.775 178.813 176.000 0.064 0.000 0.970 263 Q CA 2.671 58.504 55.803 0.049 0.000 0.855 263 Q CB -0.248 28.502 28.738 0.020 0.000 0.911 263 Q HN 0.581 8.765 8.270 0.051 0.117 0.438 264 K N 0.340 120.755 120.400 0.025 0.000 2.097 264 K HA -0.224 4.117 4.320 0.036 0.000 0.205 264 K C 2.376 179.041 176.600 0.109 0.000 1.050 264 K CA 2.956 59.261 56.287 0.031 0.000 0.938 264 K CB -0.619 31.839 32.500 -0.070 0.000 0.718 264 K HN -0.462 7.788 8.250 -0.000 0.000 0.442 265 L N 0.115 121.393 121.223 0.092 0.000 2.027 265 L HA -0.250 4.144 4.340 0.091 0.000 0.206 265 L C 2.186 179.110 176.870 0.091 0.000 1.074 265 L CA 2.700 57.596 54.840 0.093 0.000 0.745 265 L CB -0.984 41.128 42.059 0.088 0.000 0.898 265 L HN -0.321 7.958 8.230 0.082 0.000 0.433 266 K N -0.755 119.701 120.400 0.093 0.000 2.063 266 K HA -0.433 3.923 4.320 0.059 0.000 0.208 266 K C 2.278 178.936 176.600 0.097 0.000 1.048 266 K CA 3.688 60.024 56.287 0.082 0.000 0.928 266 K CB -0.281 32.265 32.500 0.077 0.000 0.713 266 K HN 0.037 8.342 8.250 0.090 0.000 0.442 267 Y N 0.001 120.306 120.300 0.007 0.000 2.128 267 Y HA -0.475 4.077 4.550 0.003 0.000 0.284 267 Y C 1.611 177.515 175.900 0.007 0.000 1.154 267 Y CA 3.693 61.794 58.100 0.003 0.000 1.149 267 Y CB 0.019 38.475 38.460 -0.006 0.000 0.976 267 Y HN 0.191 8.505 8.280 0.236 0.108 0.505 268 K N -1.173 119.258 120.400 0.052 0.000 2.103 268 K HA -0.395 3.840 4.320 -0.141 0.000 0.204 268 K C 2.151 178.722 176.600 -0.049 0.000 1.052 268 K CA 2.855 59.123 56.287 -0.032 0.000 0.945 268 K CB -0.055 32.482 32.500 0.061 0.000 0.722 268 K HN -0.434 7.929 8.250 0.188 0.000 0.443 269 A N -0.110 122.707 122.820 -0.004 0.000 1.969 269 A HA -0.167 4.162 4.320 0.015 0.000 0.218 269 A C 2.411 179.991 177.584 -0.006 0.000 1.169 269 A CA 2.939 54.981 52.037 0.009 0.000 0.635 269 A CB -0.605 18.413 19.000 0.030 0.000 0.810 269 A HN 0.425 8.415 8.150 0.027 0.176 0.445 270 I N -1.197 119.347 120.570 -0.043 0.000 2.500 270 I HA -0.252 3.901 4.170 -0.028 0.000 0.252 270 I C 1.273 177.328 176.117 -0.103 0.000 1.142 270 I CA 1.874 63.139 61.300 -0.059 0.000 1.451 270 I CB -0.836 37.131 38.000 -0.055 0.000 1.093 270 I HN 0.514 8.590 8.210 -0.046 0.106 0.430 271 S N 0.806 116.400 115.700 -0.176 0.000 2.356 271 S HA -0.345 4.022 4.470 -0.172 0.000 0.223 271 S C 2.323 176.876 174.600 -0.078 0.000 1.032 271 S CA 4.508 62.602 58.200 -0.177 0.000 1.005 271 S CB -0.493 62.543 63.200 -0.273 0.000 0.867 271 S HN -0.385 7.788 8.310 -0.228 0.000 0.449 272 E N 0.859 121.037 120.200 -0.036 0.000 2.110 272 E HA -0.289 4.082 4.350 0.035 0.000 0.193 272 E C 1.906 178.590 176.600 0.139 0.000 0.988 272 E CA 2.744 59.170 56.400 0.044 0.000 0.804 272 E CB -0.243 29.485 29.700 0.046 0.000 0.745 272 E HN -0.258 8.067 8.360 -0.058 0.000 0.458 273 E N 0.560 120.807 120.200 0.079 0.000 2.007 273 E HA -0.215 4.232 4.350 0.162 0.000 0.194 273 E C 2.459 178.938 176.600 -0.202 0.000 0.999 273 E CA 2.519 58.922 56.400 0.005 0.000 0.811 273 E CB -0.462 29.230 29.700 -0.013 0.000 0.762 273 E HN -0.242 7.916 8.360 0.026 0.218 0.450 274 L N -3.631 117.515 121.223 -0.127 0.000 2.079 274 L HA -0.362 3.884 4.340 -0.157 0.000 0.210 274 L C 2.125 178.922 176.870 -0.122 0.000 1.081 274 L CA 3.580 58.342 54.840 -0.131 0.000 0.752 274 L CB -1.010 40.995 42.059 -0.089 0.000 0.896 274 L HN 0.089 8.265 8.230 -0.090 0.000 0.433 275 D N -0.464 119.892 120.400 -0.074 0.000 2.078 275 D HA -0.377 4.242 4.640 -0.034 0.000 0.193 275 D C 1.959 178.248 176.300 -0.017 0.000 0.990 275 D CA 3.878 57.861 54.000 -0.029 0.000 0.827 275 D CB 0.342 41.147 40.800 0.008 0.000 0.975 275 D HN -0.409 7.913 8.370 -0.058 0.013 0.451 276 H N -1.620 117.437 119.070 -0.021 0.000 2.428 276 H HA -0.081 4.466 4.556 -0.014 0.000 0.296 276 H C 1.989 177.309 175.328 -0.014 0.000 1.062 276 H CA 2.265 58.304 56.048 -0.016 0.000 1.350 276 H CB -0.392 29.362 29.762 -0.014 0.000 1.403 276 H HN -0.312 8.021 8.280 0.088 0.000 0.533 277 A N 0.883 123.294 122.820 -0.681 0.000 1.908 277 A HA -0.247 3.773 4.320 -0.499 0.000 0.218 277 A C 1.812 179.288 177.584 -0.181 0.000 1.181 277 A CA 3.081 54.833 52.037 -0.475 0.000 0.627 277 A CB -0.542 18.220 19.000 -0.398 0.000 0.818 277 A HN 0.758 8.342 8.150 -0.725 0.131 0.445 278 L N -4.452 116.691 121.223 -0.132 0.000 2.209 278 L HA -0.109 4.194 4.340 -0.061 0.000 0.207 278 L C 1.278 178.127 176.870 -0.035 0.000 1.094 278 L CA 1.722 56.521 54.840 -0.068 0.000 0.790 278 L CB -0.854 41.171 42.059 -0.057 0.000 0.932 278 L HN -0.608 7.530 8.230 -0.154 0.000 0.447 279 K N -1.165 119.222 120.400 -0.023 0.000 2.097 279 K HA -0.299 4.022 4.320 0.002 0.000 0.205 279 K C 2.485 179.097 176.600 0.021 0.000 1.050 279 K CA 2.743 59.035 56.287 0.008 0.000 0.938 279 K CB 0.103 32.620 32.500 0.029 0.000 0.718 279 K HN -0.616 7.531 8.250 -0.038 0.080 0.442 280 D N -0.958 119.464 120.400 0.035 0.000 2.149 280 D HA -0.246 4.425 4.640 0.052 0.000 0.198 280 D C 1.789 178.101 176.300 0.020 0.000 0.990 280 D CA 3.059 57.087 54.000 0.046 0.000 0.839 280 D CB 0.024 40.872 40.800 0.080 0.000 0.948 280 D HN 0.317 8.592 8.370 0.033 0.114 0.460 281 M N -1.488 118.114 119.600 0.004 0.000 3.310 281 M HA 0.184 4.666 4.480 0.003 0.000 0.233 281 M C 0.239 176.537 176.300 -0.003 0.000 1.267 281 M CA -0.966 54.333 55.300 -0.002 0.000 1.301 281 M CB -1.477 31.116 32.600 -0.011 0.000 1.186 281 M HN -0.828 7.340 8.290 -0.006 0.119 0.515 282 T N 1.696 116.251 114.554 0.002 0.000 3.139 282 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 282 T C 0.226 174.926 174.700 -0.000 0.000 1.164 282 T CA 2.131 64.231 62.100 0.001 0.000 1.075 282 T CB -0.198 68.673 68.868 0.004 0.000 0.904 282 T HN -0.365 7.784 8.240 0.006 0.095 0.540 283 S N -0.257 115.443 115.700 0.000 0.000 2.664 283 S HA 0.174 4.644 4.470 -0.000 0.000 0.245 283 S C -0.731 173.868 174.600 -0.002 0.000 1.019 283 S CA -0.313 57.887 58.200 -0.000 0.000 0.996 283 S CB 0.070 63.270 63.200 0.001 0.000 0.878 283 S HN -0.073 8.126 8.310 0.001 0.111 0.493 284 I N 0.000 120.568 120.570 -0.004 0.000 2.984 284 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 284 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 284 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 284 I HN 0.000 8.147 8.210 -0.004 0.060 0.494