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 2c2z_1_I DATA FIRST_RESID 902 DATA SEQUENCE LET 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 902 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 902 L C 0.000 176.870 176.870 -0.000 0.000 1.165 902 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 902 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 903 E N 0.325 120.525 120.200 -0.000 0.000 2.320 903 E HA 0.706 5.056 4.350 -0.000 0.000 0.264 903 E C -0.898 175.702 176.600 -0.000 0.000 0.923 903 E CA -0.758 55.642 56.400 -0.000 0.000 0.796 903 E CB 2.772 32.472 29.700 -0.000 0.000 1.262 903 E HN 0.632 8.992 8.360 -0.000 0.000 0.428 904 T N 0.000 114.554 114.554 -0.000 0.000 3.816 904 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 904 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 904 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 904 T HN 0.000 8.240 8.240 -0.000 0.000 0.658