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 1fzc_1_I 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 0.000 174.982 174.900 0.137 0.000 0.946 1 G CA 0.000 45.172 45.100 0.120 0.000 0.502 2 H N 0.014 119.084 119.070 -0.000 0.000 2.500 2 H HA 0.756 5.312 4.556 -0.000 0.000 0.351 2 H C -0.754 174.574 175.328 -0.000 0.000 1.281 2 H CA -0.683 55.365 56.048 -0.000 0.000 1.368 2 H CB 1.193 30.955 29.762 -0.000 0.000 1.616 2 H HN 0.393 nan 8.280 nan 0.000 0.591 3 R N 2.308 122.714 120.500 -0.157 0.000 2.467 3 R HA 0.284 4.624 4.340 0.000 0.000 0.299 3 R C -1.925 174.294 176.300 -0.135 0.000 1.120 3 R CA -1.441 54.534 56.100 -0.208 0.000 0.940 3 R CB 1.150 31.394 30.300 -0.093 0.000 1.161 3 R HN 0.734 nan 8.270 nan 0.000 0.506 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 4 P CB 0.000 31.677 31.700 -0.038 0.000 0.726