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 1ybo_1_D DATA FIRST_RESID 3 DATA SEQUENCE EFYA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.514 176.600 -0.143 0.000 1.382 3 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 3 E CB 0.000 29.752 29.700 0.087 0.000 0.812 4 F N 1.579 121.566 119.950 0.060 0.000 2.458 4 F HA 0.469 4.996 4.527 0.000 0.000 0.336 4 F C -0.724 175.161 175.800 0.143 0.000 1.114 4 F CA -0.761 57.288 58.000 0.081 0.000 0.987 4 F CB 1.470 40.499 39.000 0.049 0.000 1.130 4 F HN 0.104 nan 8.300 nan 0.000 0.458 5 Y N 3.723 124.107 120.300 0.141 0.000 2.331 5 Y HA 0.753 5.303 4.550 0.000 0.000 0.338 5 Y C -0.361 175.591 175.900 0.087 0.000 0.976 5 Y CA -1.653 56.497 58.100 0.084 0.000 1.137 5 Y CB 0.469 38.949 38.460 0.034 0.000 1.172 5 Y HN 0.715 nan 8.280 nan 0.000 0.478 6 A N 0.000 122.856 122.820 0.059 0.000 2.254 6 A HA 0.000 4.320 4.320 0.000 0.000 0.244 6 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 6 A CB 0.000 19.009 19.000 0.014 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486