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 1hct_1_A DATA FIRST_RESID 102 DATA SEQUENCE EEIE 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 102 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 102 E C 0.000 176.600 176.600 -0.000 0.000 1.382 102 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 102 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 103 E N 2.268 122.468 120.200 -0.000 0.000 2.319 103 E HA 0.173 4.523 4.350 -0.000 0.000 0.268 103 E C -0.323 176.277 176.600 -0.000 0.000 1.050 103 E CA -0.549 55.851 56.400 -0.000 0.000 0.878 103 E CB 0.994 30.694 29.700 -0.000 0.000 1.066 103 E HN -0.018 8.342 8.360 -0.000 0.000 0.406 104 I N 3.056 123.626 120.570 -0.000 0.000 2.278 104 I HA 0.010 4.180 4.170 -0.000 0.000 0.300 104 I C 0.083 176.200 176.117 -0.000 0.000 1.174 104 I CA 0.059 61.359 61.300 -0.000 0.000 1.347 104 I CB -2.027 35.973 38.000 -0.000 0.000 1.473 104 I HN 0.280 8.490 8.210 -0.000 0.000 0.595 105 E N 0.000 120.200 120.200 -0.000 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 105 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 105 E HN 0.000 8.360 8.360 -0.000 0.000 0.440