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 3ghg_1_P 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 0.000 174.944 174.900 0.074 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 H N 0.251 119.321 119.070 -0.000 0.000 2.834 2 H HA 0.838 5.394 4.556 -0.000 0.000 0.369 2 H C -1.090 174.238 175.328 -0.000 0.000 1.174 2 H CA -1.088 54.960 56.048 -0.000 0.000 1.165 2 H CB 1.849 31.611 29.762 -0.000 0.000 1.820 2 H HN 0.320 nan 8.280 nan 0.000 0.558 3 R N 2.486 123.035 120.500 0.082 0.000 2.415 3 R HA 0.281 4.621 4.340 0.000 0.000 0.292 3 R C -1.899 174.447 176.300 0.078 0.000 1.295 3 R CA -1.372 54.740 56.100 0.020 0.000 1.137 3 R CB 0.679 30.983 30.300 0.006 0.000 1.135 3 R HN 0.699 nan 8.270 nan 0.000 0.560 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.158 63.100 0.097 0.000 0.800 4 P CB 0.000 31.763 31.700 0.105 0.000 0.726