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 1nt5_1_B DATA FIRST_RESID 1 DATA SEQUENCE FGAXAXVXWX WXWXW 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 1 F HA 0.000 4.618 4.527 0.151 0.000 0.279 1 F C 0.000 175.876 175.800 0.127 0.000 0.967 1 F CA 0.000 58.077 58.000 0.128 0.000 1.383 1 F CB 0.000 39.071 39.000 0.119 0.000 1.145 2 G N 4.458 112.779 108.800 -0.798 0.000 2.445 2 G HA2 -0.239 3.235 3.960 -0.810 0.000 0.212 2 G HA3 -0.239 3.483 3.960 -0.396 0.000 0.212 2 G C -1.963 172.863 174.900 -0.124 0.000 1.217 2 G CA -0.541 44.218 45.100 -0.569 0.000 1.002 2 G HN 0.277 8.012 8.290 -0.925 0.000 0.574 15 W N 0.000 121.326 121.300 0.043 0.000 0.000 15 W HA 0.000 4.669 4.660 0.016 0.000 0.000 15 W CA 0.000 57.360 57.345 0.026 0.000 0.000 15 W CB 0.000 29.548 29.460 0.147 0.000 0.000 15 W HN 0.000 8.208 8.180 0.047 0.000 0.000