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 1fzg_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 0.000 174.943 174.900 0.071 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 H N 1.527 120.597 119.070 -0.000 0.000 2.508 2 H HA 0.577 5.133 4.556 -0.000 0.000 0.358 2 H C -0.738 174.590 175.328 -0.000 0.000 1.212 2 H CA -0.423 55.625 56.048 -0.000 0.000 1.356 2 H CB 1.378 31.140 29.762 -0.000 0.000 1.525 2 H HN 0.313 nan 8.280 nan 0.000 0.578 3 R N 3.109 123.423 120.500 -0.310 0.000 2.215 3 R HA 0.280 4.620 4.340 -0.000 0.000 0.337 3 R C -1.998 174.048 176.300 -0.422 0.000 1.010 3 R CA -1.610 54.270 56.100 -0.367 0.000 0.871 3 R CB 0.941 31.154 30.300 -0.146 0.000 1.134 3 R HN 0.653 nan 8.270 nan 0.000 0.477 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 4 P CB 0.000 31.648 31.700 -0.086 0.000 0.726