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 2z3e_1_I DATA FIRST_RESID 2 DATA SEQUENCE VTL 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2 V C 0.000 176.094 176.094 -0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 T N 4.039 118.593 114.554 -0.000 0.000 2.912 3 T HA 0.656 5.006 4.350 -0.000 0.000 0.326 3 T C -0.330 174.370 174.700 -0.000 0.000 1.080 3 T CA -0.259 61.841 62.100 -0.000 0.000 1.000 3 T CB 0.623 69.491 68.868 -0.000 0.000 1.008 3 T HN 0.337 8.577 8.240 -0.000 0.000 0.473 4 L N 0.000 121.223 121.223 -0.000 0.000 2.949 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 4 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 4 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 4 L HN 0.000 8.230 8.230 -0.000 0.000 0.502