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 2fge_1_E DATA FIRST_RESID 1 DATA SEQUENCE AALTRA 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 2.699 125.519 122.820 -0.000 0.000 2.291 2 A HA 0.738 5.058 4.320 -0.000 0.000 0.311 2 A C -0.772 176.812 177.584 -0.000 0.000 1.224 2 A CA -0.321 51.716 52.037 -0.000 0.000 0.821 2 A CB 0.408 19.408 19.000 -0.000 0.000 1.172 2 A HN 0.984 9.134 8.150 -0.000 0.000 0.494 3 L N 3.251 124.474 121.223 -0.000 0.000 2.265 3 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 3 L C 0.861 177.731 176.870 -0.000 0.000 1.033 3 L CA -0.409 54.431 54.840 -0.000 0.000 0.814 3 L CB 1.693 43.752 42.059 -0.000 0.000 1.203 3 L HN 0.851 9.081 8.230 -0.000 0.000 0.423 4 T N -1.198 113.356 114.554 -0.000 0.000 2.847 4 T HA 0.305 4.655 4.350 -0.000 0.000 0.279 4 T C 0.992 175.692 174.700 -0.000 0.000 0.984 4 T CA -0.753 61.347 62.100 -0.000 0.000 0.988 4 T CB 1.975 70.843 68.868 -0.000 0.000 1.040 4 T HN 0.451 8.691 8.240 -0.000 0.000 0.528 5 R N 0.095 120.595 120.500 -0.000 0.000 2.066 5 R HA 0.280 4.620 4.340 -0.000 0.000 0.224 5 R C 0.980 177.280 176.300 -0.000 0.000 1.122 5 R CA 0.870 56.970 56.100 -0.000 0.000 0.974 5 R CB -0.669 29.631 30.300 -0.000 0.000 0.871 5 R HN 0.870 9.140 8.270 -0.000 0.000 0.435 6 A N 0.000 122.820 122.820 -0.000 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 A HN 0.000 8.150 8.150 -0.000 0.000 0.486