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 1fzf_1_T DATA FIRST_RESID 1 DATA SEQUENCE GHRP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 175.010 174.900 0.183 0.000 0.946 1 G CA 0.000 45.185 45.100 0.142 0.000 0.502 2 H N 0.072 119.142 119.070 -0.000 0.000 2.570 2 H HA 0.832 5.388 4.556 -0.000 0.000 0.342 2 H C -0.720 174.608 175.328 -0.000 0.000 1.245 2 H CA -1.041 55.008 56.048 -0.000 0.000 1.318 2 H CB 1.168 30.930 29.762 -0.000 0.000 1.694 2 H HN 0.373 nan 8.280 nan 0.000 0.592 3 R N 2.129 122.610 120.500 -0.031 0.000 2.547 3 R HA 0.288 4.628 4.340 0.000 0.000 0.280 3 R C -1.949 174.311 176.300 -0.067 0.000 1.630 3 R CA -1.269 54.773 56.100 -0.095 0.000 1.470 3 R CB 0.218 30.496 30.300 -0.036 0.000 1.178 3 R HN 0.722 nan 8.270 nan 0.000 0.591 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 4 P CB 0.000 31.679 31.700 -0.035 0.000 0.726