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_N 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 0.000 174.962 174.900 0.103 0.000 0.946 1 G CA 0.000 45.147 45.100 0.079 0.000 0.502 2 H N -0.199 118.871 119.070 -0.000 0.000 2.889 2 H HA 0.725 5.281 4.556 -0.000 0.000 0.279 2 H C -0.744 174.584 175.328 -0.000 0.000 1.553 2 H CA -0.582 55.466 56.048 -0.000 0.000 1.593 2 H CB 1.057 30.819 29.762 -0.000 0.000 1.718 2 H HN 0.344 nan 8.280 nan 0.000 0.901 3 R N 1.366 121.602 120.500 -0.439 0.000 2.275 3 R HA 0.355 4.695 4.340 -0.000 0.000 0.326 3 R C -2.188 173.801 176.300 -0.518 0.000 0.973 3 R CA -1.806 54.044 56.100 -0.417 0.000 0.854 3 R CB 0.490 30.711 30.300 -0.132 0.000 1.156 3 R HN 0.580 nan 8.270 nan 0.000 0.487 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 62.983 63.100 -0.196 0.000 0.800 4 P CB 0.000 31.619 31.700 -0.135 0.000 0.726