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 2agh_1_A DATA FIRST_RESID 291 DATA SEQUENCE KEKRIKELEL LLMSTENELK GQQAL 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 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K C 0.000 176.600 176.600 -0.000 0.000 0.988 291 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 291 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 292 E N 2.257 122.457 120.200 -0.000 0.000 2.926 292 E HA -0.030 4.320 4.350 -0.000 0.000 0.232 292 E C 0.837 177.437 176.600 -0.000 0.000 1.095 292 E CA -0.018 56.382 56.400 -0.000 0.000 1.755 292 E CB 0.457 30.157 29.700 -0.000 0.000 2.411 292 E HN -0.028 8.332 8.360 -0.000 0.000 1.046 293 K N 1.540 121.940 120.400 -0.000 0.000 2.009 293 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 293 K C 1.578 178.178 176.600 -0.000 0.000 1.049 293 K CA 2.722 59.009 56.287 -0.000 0.000 0.929 293 K CB -0.356 32.144 32.500 -0.000 0.000 0.714 293 K HN 0.191 8.441 8.250 -0.000 0.000 0.440 294 R N -2.478 118.022 120.500 -0.000 0.000 2.189 294 R HA -0.155 4.185 4.340 -0.000 0.000 0.223 294 R C 2.264 178.564 176.300 -0.000 0.000 1.092 294 R CA 2.498 58.598 56.100 -0.000 0.000 0.989 294 R CB -1.403 28.897 30.300 -0.000 0.000 0.876 294 R HN 0.238 8.508 8.270 -0.000 0.000 0.457 295 I N 0.648 121.218 120.570 -0.000 0.000 2.193 295 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 295 I C 1.606 177.723 176.117 -0.000 0.000 1.084 295 I CA 1.908 63.208 61.300 -0.000 0.000 1.365 295 I CB -1.105 36.895 38.000 -0.000 0.000 1.064 295 I HN -0.841 7.213 8.210 -0.000 0.156 0.410 296 K N 0.593 120.993 120.400 -0.000 0.000 2.097 296 K HA -0.426 3.894 4.320 -0.000 0.000 0.206 296 K C 1.926 178.526 176.600 -0.000 0.000 1.049 296 K CA 3.878 60.166 56.287 -0.000 0.000 0.933 296 K CB -0.217 32.283 32.500 -0.000 0.000 0.717 296 K HN -0.013 8.237 8.250 -0.000 0.000 0.442 297 E N -0.386 119.814 120.200 -0.000 0.000 2.038 297 E HA -0.339 4.011 4.350 -0.000 0.000 0.195 297 E C 1.958 178.558 176.600 -0.000 0.000 1.000 297 E CA 3.097 59.497 56.400 -0.000 0.000 0.803 297 E CB -0.048 29.652 29.700 -0.000 0.000 0.750 297 E HN -0.217 8.143 8.360 -0.000 0.000 0.448 298 L N -0.682 120.541 121.223 -0.000 0.000 2.012 298 L HA -0.400 3.940 4.340 -0.000 0.000 0.210 298 L C 1.529 178.399 176.870 -0.000 0.000 1.073 298 L CA 3.040 57.880 54.840 -0.000 0.000 0.748 298 L CB -0.018 42.041 42.059 -0.000 0.000 0.891 298 L HN -0.311 7.811 8.230 -0.000 0.108 0.431 299 E N -1.268 118.932 120.200 -0.000 0.000 2.077 299 E HA -0.366 3.984 4.350 -0.000 0.000 0.193 299 E C 2.582 179.182 176.600 -0.000 0.000 0.989 299 E CA 2.929 59.329 56.400 -0.000 0.000 0.800 299 E CB 0.248 29.948 29.700 -0.000 0.000 0.746 299 E HN -0.434 7.926 8.360 -0.000 0.000 0.452 300 L N 0.094 121.317 121.223 -0.000 0.000 2.109 300 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 300 L C 1.448 178.318 176.870 -0.000 0.000 1.086 300 L CA 2.618 57.458 54.840 -0.000 0.000 0.760 300 L CB -0.093 41.966 42.059 -0.000 0.000 0.910 300 L HN -0.030 8.200 8.230 -0.000 0.000 0.437 301 L N -2.894 118.329 121.223 -0.000 0.000 2.043 301 L HA -0.408 3.932 4.340 -0.000 0.000 0.212 301 L C 1.916 178.786 176.870 -0.000 0.000 1.075 301 L CA 3.002 57.842 54.840 -0.000 0.000 0.752 301 L CB -0.254 41.805 42.059 -0.000 0.000 0.891 301 L HN -0.075 8.155 8.230 -0.000 0.000 0.432 302 L N -3.951 117.272 121.223 -0.000 0.000 2.034 302 L HA -0.256 4.084 4.340 -0.000 0.000 0.203 302 L C 2.544 179.414 176.870 -0.000 0.000 1.074 302 L CA 2.343 57.183 54.840 -0.000 0.000 0.748 302 L CB 0.324 42.383 42.059 -0.000 0.000 0.905 302 L HN -0.894 7.323 8.230 -0.000 0.013 0.439 303 M N -2.764 116.836 119.600 -0.000 0.000 2.358 303 M HA -0.356 4.124 4.480 -0.000 0.000 0.264 303 M C 1.791 178.091 176.300 -0.000 0.000 1.064 303 M CA 3.043 58.343 55.300 -0.000 0.000 1.093 303 M CB -0.115 32.485 32.600 -0.000 0.000 1.401 303 M HN -0.432 7.858 8.290 -0.000 0.000 0.440 304 S N -0.852 114.848 115.700 -0.000 0.000 2.453 304 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 304 S C 1.788 176.388 174.600 -0.000 0.000 1.005 304 S CA 2.313 60.513 58.200 -0.000 0.000 0.949 304 S CB 0.200 63.400 63.200 -0.000 0.000 0.774 304 S HN 0.071 8.350 8.310 -0.000 0.031 0.510 305 T N 4.159 118.713 114.554 -0.000 0.000 2.720 305 T HA -0.379 4.138 4.350 -0.000 -0.167 0.268 305 T C 1.490 176.190 174.700 -0.000 0.000 1.037 305 T CA 4.496 66.596 62.100 -0.000 0.000 1.144 305 T CB -0.029 68.839 68.868 -0.000 0.000 0.864 305 T HN -0.156 7.938 8.240 -0.000 0.146 0.444 306 E N -0.048 120.152 120.200 -0.000 0.000 2.153 306 E HA -0.352 3.998 4.350 -0.000 0.000 0.194 306 E C 1.932 178.532 176.600 -0.000 0.000 0.988 306 E CA 2.726 59.126 56.400 -0.000 0.000 0.811 306 E CB -0.940 28.760 29.700 -0.000 0.000 0.746 306 E HN 0.234 8.594 8.360 -0.000 0.000 0.466 307 N N 0.535 119.235 118.700 -0.000 0.000 2.216 307 N HA -0.228 4.568 4.740 -0.000 -0.056 0.183 307 N C 2.580 178.090 175.510 -0.000 0.000 1.017 307 N CA 2.929 55.979 53.050 -0.000 0.000 0.861 307 N CB 0.078 38.565 38.487 -0.000 0.000 0.986 307 N HN -0.387 7.877 8.380 -0.000 0.116 0.428 308 E N 0.246 120.446 120.200 -0.000 0.000 2.110 308 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 308 E C 1.668 178.268 176.600 -0.000 0.000 0.988 308 E CA 2.608 59.008 56.400 -0.000 0.000 0.804 308 E CB 0.039 29.739 29.700 -0.000 0.000 0.745 308 E HN -0.251 8.039 8.360 -0.000 0.070 0.458 309 L N -2.608 118.615 121.223 -0.000 0.000 2.253 309 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 309 L C 1.155 178.025 176.870 -0.000 0.000 1.078 309 L CA 1.968 56.808 54.840 -0.000 0.000 0.805 309 L CB 1.001 43.060 42.059 -0.000 0.000 0.963 309 L HN -0.166 8.064 8.230 -0.000 0.000 0.459 310 K N -5.834 114.566 120.400 -0.000 0.000 2.585 310 K HA 0.214 4.534 4.320 -0.000 0.000 0.210 310 K C 0.533 177.133 176.600 -0.000 0.000 1.294 310 K CA -0.413 55.874 56.287 -0.000 0.000 1.025 310 K CB 2.090 34.590 32.500 -0.000 0.000 1.076 310 K HN -0.020 8.230 8.250 -0.000 0.000 0.613 311 G N 1.354 110.154 108.800 -0.000 0.000 2.752 311 G HA2 -0.280 3.782 3.960 -0.000 0.000 0.234 311 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.234 311 G C -0.376 174.524 174.900 -0.000 0.000 1.367 311 G CA 0.529 45.629 45.100 -0.000 0.000 0.879 311 G HN -0.477 7.722 8.290 -0.000 0.091 0.563 312 Q N -0.321 119.479 119.800 -0.000 0.000 2.073 312 Q HA 0.031 4.371 4.340 -0.000 0.000 0.215 312 Q C 1.283 177.283 176.000 -0.000 0.000 0.776 312 Q CA 0.458 56.261 55.803 -0.000 0.000 1.008 312 Q CB 0.127 28.865 28.738 -0.000 0.000 1.196 312 Q HN 0.289 8.559 8.270 -0.000 0.000 0.458 313 Q N 0.271 120.071 119.800 -0.000 0.000 2.439 313 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 313 Q C 1.052 177.052 176.000 -0.000 0.000 0.978 313 Q CA 2.043 57.846 55.803 -0.000 0.000 0.897 313 Q CB -0.635 28.103 28.738 -0.000 0.000 0.956 313 Q HN 0.245 8.515 8.270 -0.000 0.000 0.483 314 A N -2.023 120.797 122.820 -0.000 0.000 2.216 314 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 314 A C -0.420 177.164 177.584 -0.000 0.000 1.160 314 A CA 0.568 52.605 52.037 -0.000 0.000 0.725 314 A CB 0.171 19.171 19.000 -0.000 0.000 0.784 314 A HN 0.083 8.178 8.150 -0.000 0.055 0.472 315 L N 0.000 121.223 121.223 -0.000 0.000 0.000 315 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 315 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 315 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 315 L HN 0.000 8.160 8.230 -0.000 0.070 0.000