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 1re3_1_H 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 0.000 174.999 174.900 0.165 0.000 0.946 1 G CA 0.000 45.185 45.100 0.142 0.000 0.502 2 H N -0.631 118.439 119.070 -0.000 0.000 2.490 2 H HA 0.774 5.330 4.556 -0.000 0.000 0.354 2 H C -0.426 174.902 175.328 -0.000 0.000 1.365 2 H CA -0.790 55.258 56.048 -0.000 0.000 1.413 2 H CB 1.024 30.786 29.762 -0.000 0.000 1.631 2 H HN 0.528 nan 8.280 nan 0.000 0.607 3 R N 1.540 121.969 120.500 -0.119 0.000 2.629 3 R HA 0.288 4.628 4.340 -0.000 0.000 0.275 3 R C -2.122 174.107 176.300 -0.119 0.000 1.719 3 R CA -1.227 54.766 56.100 -0.178 0.000 1.472 3 R CB 0.081 30.336 30.300 -0.075 0.000 1.237 3 R HN 0.699 nan 8.270 nan 0.000 0.589 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 4 P CB 0.000 31.686 31.700 -0.023 0.000 0.726