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 3coj_1_N DATA FIRST_RESID 1262 DATA SEQUENCE QXPTF 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 1262 Q HA 0.000 nan 4.340 nan 0.000 0.214 1262 Q C 0.000 176.005 176.000 0.009 0.000 1.003 1262 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 1262 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 1265 T N -1.816 112.786 114.554 0.080 0.000 3.088 1265 T HA 0.192 4.541 4.350 -0.001 0.000 0.259 1265 T C 0.785 175.659 174.700 0.289 0.000 1.122 1265 T CA 0.217 62.413 62.100 0.159 0.000 1.095 1265 T CB -0.354 68.560 68.868 0.077 0.000 0.930 1265 T HN 0.298 nan 8.240 nan 0.000 0.508 1266 F N 0.000 119.950 119.950 -0.000 0.000 0.000 1266 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 1266 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 1266 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 1266 F HN 0.000 nan 8.300 nan 0.000 0.000