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 1ee7_1_A DATA FIRST_RESID 2 DATA SEQUENCE FXSXXLQGXX AAXPXXXQ 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 8 Q N 0.485 120.240 119.800 -0.075 0.000 2.119 8 Q HA -0.184 4.128 4.340 -0.046 0.000 0.201 8 Q C 0.836 176.800 176.000 -0.060 0.000 0.972 8 Q CA 1.363 57.130 55.803 -0.060 0.000 0.847 8 Q CB 0.715 29.417 28.738 -0.060 0.000 0.903 8 Q HN -0.071 8.144 8.270 -0.092 0.000 0.433 19 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 19 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 19 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 19 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 19 Q HN 0.000 8.268 8.270 -0.004 0.000 0.000