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 1r64_1_D DATA FIRST_RESID 2 DATA SEQUENCE REK 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 E N 2.658 122.858 120.200 -0.000 0.000 2.179 3 E HA 0.326 4.676 4.350 -0.000 0.000 0.275 3 E C -0.091 176.509 176.600 -0.000 0.000 0.945 3 E CA -0.689 55.711 56.400 -0.000 0.000 0.792 3 E CB 2.004 31.704 29.700 -0.000 0.000 1.125 3 E HN 0.207 8.567 8.360 -0.000 0.000 0.397 4 K N 0.000 120.400 120.400 -0.000 0.000 2.780 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 4 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 K HN 0.000 8.250 8.250 -0.000 0.000 0.543