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 2z7x_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKKKK 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 K N 2.352 122.752 120.400 -0.000 0.000 2.211 3 K HA 0.311 4.631 4.320 -0.000 0.000 0.275 3 K C -0.345 176.255 176.600 -0.000 0.000 1.024 3 K CA -0.746 55.541 56.287 -0.000 0.000 0.887 3 K CB 1.061 33.561 32.500 -0.000 0.000 1.084 3 K HN 0.561 8.811 8.250 -0.000 0.000 0.463 4 K N 3.711 124.111 120.400 -0.000 0.000 2.437 4 K HA -0.083 4.237 4.320 -0.000 0.000 0.277 4 K C -0.625 175.975 176.600 -0.000 0.000 1.073 4 K CA 0.859 57.146 56.287 -0.000 0.000 1.105 4 K CB 0.137 32.637 32.500 -0.000 0.000 0.881 4 K HN 0.305 8.555 8.250 -0.000 0.000 0.475 5 K N 5.026 125.426 120.400 -0.000 0.000 2.267 5 K HA 0.243 4.563 4.320 -0.000 0.000 0.282 5 K C -0.368 176.232 176.600 -0.000 0.000 1.078 5 K CA -0.649 55.638 56.287 -0.000 0.000 0.903 5 K CB 0.854 33.354 32.500 -0.000 0.000 1.111 5 K HN 0.438 8.688 8.250 -0.000 0.000 0.475 6 K N 0.000 120.400 120.400 -0.000 0.000 0.000 6 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 6 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 6 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 6 K HN 0.000 8.250 8.250 -0.000 0.000 0.000