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 1o6p_1_F DATA FIRST_RESID 35 DATA SEQUENCE LFGS 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 35 L HA 0.000 nan 4.340 nan 0.000 0.249 35 L C 0.000 176.808 176.870 -0.103 0.000 1.165 35 L CA 0.000 54.848 54.840 0.014 0.000 0.813 35 L CB 0.000 42.147 42.059 0.146 0.000 0.961 36 F N 2.058 122.008 119.950 -0.000 0.000 2.385 36 F HA 0.620 5.147 4.527 -0.000 0.000 0.360 36 F C 1.407 177.207 175.800 -0.000 0.000 1.122 36 F CA -0.548 57.452 58.000 -0.000 0.000 1.090 36 F CB 1.055 40.055 39.000 -0.000 0.000 1.150 36 F HN 0.304 nan 8.300 nan 0.000 0.472 37 G N 2.659 111.524 108.800 0.108 0.000 2.395 37 G HA2 0.176 4.136 3.960 0.000 0.000 0.292 37 G HA3 0.176 4.136 3.960 0.000 0.000 0.292 37 G C 0.037 174.973 174.900 0.060 0.000 0.953 37 G CA 0.777 45.921 45.100 0.073 0.000 1.207 37 G HN 1.353 nan 8.290 nan 0.000 0.503 38 S N 0.000 115.725 115.700 0.042 0.000 2.498 38 S HA 0.000 4.470 4.470 0.000 0.000 0.327 38 S CA 0.000 nan 58.200 nan 0.000 1.107 38 S CB 0.000 nan 63.200 nan 0.000 0.593 38 S HN 0.000 nan 8.310 nan 0.000 0.517