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 3e2b_1_C DATA FIRST_RESID 287 DATA SEQUENCE ATSAKATQTD 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 287 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 287 A C 0.000 177.584 177.584 -0.000 0.000 1.274 287 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 287 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 288 T N -1.236 113.318 114.554 -0.000 0.000 2.916 288 T HA 0.800 5.150 4.350 -0.000 0.000 0.292 288 T C -0.361 174.339 174.700 -0.000 0.000 1.055 288 T CA 0.020 62.120 62.100 -0.000 0.000 1.009 288 T CB 1.970 70.838 68.868 -0.000 0.000 1.118 288 T HN 0.492 8.732 8.240 -0.000 0.000 0.497 289 S N 0.169 115.869 115.700 -0.000 0.000 2.595 289 S HA 0.844 5.314 4.470 -0.000 0.000 0.281 289 S C -0.662 173.938 174.600 -0.000 0.000 1.117 289 S CA -1.027 57.173 58.200 -0.000 0.000 0.873 289 S CB 1.650 64.850 63.200 -0.000 0.000 1.108 289 S HN 1.231 9.541 8.310 -0.000 0.000 0.477 290 A N 1.903 124.723 122.820 -0.000 0.000 2.305 290 A HA 0.787 5.107 4.320 -0.000 0.000 0.322 290 A C -0.590 176.994 177.584 -0.000 0.000 1.187 290 A CA -0.615 51.422 52.037 -0.000 0.000 0.825 290 A CB 0.540 19.540 19.000 -0.000 0.000 1.164 290 A HN 0.489 8.639 8.150 -0.000 0.000 0.498 291 K N 0.777 121.177 120.400 -0.000 0.000 2.378 291 K HA 0.699 5.019 4.320 -0.000 0.000 0.252 291 K C -0.817 175.783 176.600 -0.000 0.000 0.931 291 K CA -0.395 55.892 56.287 -0.000 0.000 0.794 291 K CB 2.314 34.814 32.500 -0.000 0.000 1.181 291 K HN 0.815 9.065 8.250 -0.000 0.000 0.425 292 A N 1.442 124.262 122.820 -0.000 0.000 2.317 292 A HA 0.689 5.009 4.320 -0.000 0.000 0.327 292 A C -0.171 177.413 177.584 -0.000 0.000 1.178 292 A CA -0.490 51.547 52.037 -0.000 0.000 0.817 292 A CB 0.740 19.741 19.000 -0.000 0.000 1.189 292 A HN 0.705 8.855 8.150 -0.000 0.000 0.489 293 T N -0.232 114.322 114.554 -0.000 0.000 2.893 293 T HA 0.689 5.039 4.350 -0.000 0.000 0.291 293 T C -0.856 173.844 174.700 -0.000 0.000 1.028 293 T CA -0.665 61.435 62.100 -0.000 0.000 0.995 293 T CB 1.787 70.655 68.868 -0.000 0.000 1.051 293 T HN 0.752 8.992 8.240 -0.000 0.000 0.470 294 Q N 1.788 121.588 119.800 -0.000 0.000 2.271 294 Q HA 0.500 4.840 4.340 -0.000 0.000 0.268 294 Q C -0.454 175.546 176.000 -0.000 0.000 1.021 294 Q CA -0.430 55.373 55.803 -0.000 0.000 0.802 294 Q CB 1.916 30.654 28.738 -0.000 0.000 1.282 294 Q HN 1.040 9.310 8.270 -0.000 0.000 0.431 295 T N 0.933 115.487 114.554 -0.000 0.000 2.926 295 T HA 0.473 4.823 4.350 -0.000 0.000 0.307 295 T C 0.011 174.711 174.700 -0.000 0.000 1.059 295 T CA -0.261 61.839 62.100 -0.000 0.000 1.122 295 T CB 0.384 69.251 68.868 -0.000 0.000 0.972 295 T HN 0.627 8.867 8.240 -0.000 0.000 0.545 296 D N 0.000 120.400 120.400 -0.000 0.000 6.856 296 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 296 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 296 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 296 D HN 0.000 8.370 8.370 -0.000 0.000 0.683