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 2wa9_1_J DATA FIRST_RESID 1 DATA SEQUENCE LLT 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 1 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 L N 3.018 124.241 121.223 -0.000 0.000 2.584 2 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 2 L C 1.203 178.073 176.870 -0.000 0.000 1.195 2 L CA 0.851 55.691 54.840 -0.000 0.000 0.920 2 L CB 0.611 42.670 42.059 -0.000 0.000 1.173 2 L HN 0.938 9.168 8.230 -0.000 0.000 0.489 3 T N 0.000 114.554 114.554 -0.000 0.000 3.816 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 T HN 0.000 8.240 8.240 -0.000 0.000 0.658