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_S 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 0.000 174.954 174.900 0.090 0.000 0.946 1 G CA 0.000 45.133 45.100 0.055 0.000 0.502 2 H N 0.132 119.202 119.070 -0.000 0.000 2.511 2 H HA 0.808 5.364 4.556 -0.000 0.000 0.346 2 H C -0.117 175.211 175.328 -0.000 0.000 1.128 2 H CA -0.159 55.889 56.048 -0.000 0.000 1.342 2 H CB 1.330 31.092 29.762 -0.000 0.000 1.470 2 H HN 0.421 nan 8.280 nan 0.000 0.546 3 R N 4.769 124.861 120.500 -0.680 0.000 2.409 3 R HA 0.360 4.700 4.340 -0.000 0.000 0.313 3 R C -2.322 173.559 176.300 -0.699 0.000 0.953 3 R CA -2.021 53.791 56.100 -0.479 0.000 0.849 3 R CB 0.725 30.881 30.300 -0.240 0.000 1.171 3 R HN 0.647 nan 8.270 nan 0.000 0.458 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 62.984 63.100 -0.194 0.000 0.800 4 P CB 0.000 31.659 31.700 -0.069 0.000 0.726