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 1nh0_1_I DATA FIRST_RESID 2 DATA SEQUENCE FEE 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2 F C 0.000 175.800 175.800 -0.000 0.000 0.967 2 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 2 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 3 E N 5.240 124.910 120.200 -0.882 0.000 2.372 3 E HA 0.467 4.817 4.350 -0.000 0.000 0.279 3 E C -1.951 174.140 176.600 -0.848 0.000 0.946 3 E CA -0.301 55.681 56.400 -0.697 0.000 0.769 3 E CB 2.753 32.275 29.700 -0.297 0.000 1.230 3 E HN 0.865 nan 8.360 nan 0.000 0.442 4 E N 0.000 119.869 120.200 -0.552 0.000 2.725 4 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 4 E CA 0.000 56.214 56.400 -0.310 0.000 0.976 4 E CB 0.000 29.558 29.700 -0.238 0.000 0.812 4 E HN 0.000 nan 8.360 nan 0.000 0.440