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 1gtj_1_3 DATA FIRST_RESID 2 DATA SEQUENCE IAF 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.742 176.117 -0.626 0.000 1.063 2 I CA 0.000 61.111 61.300 -0.315 0.000 1.566 2 I CB 0.000 37.867 38.000 -0.223 0.000 1.214 3 A N 6.649 129.230 122.820 -0.398 0.000 2.545 3 A HA 0.509 4.830 4.320 0.001 0.000 0.253 3 A C -0.602 176.845 177.584 -0.227 0.000 1.074 3 A CA 0.904 52.738 52.037 -0.339 0.000 0.760 3 A CB -0.282 18.635 19.000 -0.138 0.000 1.005 3 A HN 0.546 nan 8.150 nan 0.000 0.506 4 F N 0.000 119.950 119.950 -0.000 0.000 2.286 4 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 4 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 4 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 4 F HN 0.000 nan 8.300 nan 0.000 0.574