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 3b7s_1_B DATA FIRST_RESID 800 DATA SEQUENCE RSR 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 800 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 800 R C 0.000 176.300 176.300 -0.000 0.000 0.893 800 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 800 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 801 S N 0.819 116.519 115.700 -0.000 0.000 2.525 801 S HA 0.452 4.922 4.470 -0.000 0.000 0.290 801 S C -0.044 174.556 174.600 -0.000 0.000 1.152 801 S CA -0.882 57.318 58.200 -0.000 0.000 1.072 801 S CB 1.250 64.450 63.200 -0.000 0.000 1.027 801 S HN 0.429 8.739 8.310 -0.000 0.000 0.500 802 R N 0.000 120.500 120.500 -0.000 0.000 2.786 802 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 802 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 802 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 802 R HN 0.000 8.270 8.270 -0.000 0.000 0.535