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 1qtn_1_C DATA FIRST_RESID 501 DATA SEQUENCE IET 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 501 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 501 I C 0.000 176.117 176.117 -0.000 0.000 1.063 501 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 501 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 502 E N 3.002 123.202 120.200 -0.000 0.000 2.320 502 E HA 0.586 4.936 4.350 -0.000 0.000 0.264 502 E C -0.969 175.631 176.600 -0.000 0.000 0.923 502 E CA -0.751 55.649 56.400 -0.000 0.000 0.796 502 E CB 2.361 32.061 29.700 -0.000 0.000 1.262 502 E HN 0.623 8.983 8.360 -0.000 0.000 0.428 503 T N 0.000 114.554 114.554 -0.000 0.000 3.816 503 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 503 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 503 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 503 T HN 0.000 8.240 8.240 -0.000 0.000 0.658