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 3kti_1_L DATA FIRST_RESID 2 DATA SEQUENCE FSPXA 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 S N 1.395 117.162 115.700 0.112 0.000 2.500 3 S HA 0.805 5.274 4.470 -0.000 0.000 0.301 3 S C -1.766 172.867 174.600 0.055 0.000 1.092 3 S CA -1.085 57.158 58.200 0.071 0.000 1.030 3 S CB 1.536 64.755 63.200 0.032 0.000 1.031 3 S HN 0.270 nan 8.310 nan 0.000 0.483 6 A N 0.000 122.866 122.820 0.076 0.000 0.000 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 6 A CA 0.000 52.086 52.037 0.081 0.000 0.000 6 A CB 0.000 19.048 19.000 0.081 0.000 0.000 6 A HN 0.000 nan 8.150 nan 0.000 0.000