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 1rf1_1_G 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.987 174.900 0.145 0.000 0.946 1 G CA 0.000 45.167 45.100 0.111 0.000 0.502 2 H N 0.312 119.382 119.070 -0.000 0.000 2.679 2 H HA 0.832 5.388 4.556 -0.000 0.000 0.367 2 H C -1.125 174.203 175.328 -0.000 0.000 1.162 2 H CA -1.140 54.908 56.048 -0.000 0.000 1.181 2 H CB 2.155 31.917 29.762 -0.000 0.000 1.693 2 H HN 0.298 8.578 8.280 -0.000 0.000 0.538 3 R N 2.944 123.362 120.500 -0.136 0.000 2.575 3 R HA 0.291 4.631 4.340 0.000 0.000 0.281 3 R C -1.843 174.391 176.300 -0.111 0.000 1.272 3 R CA -1.214 54.778 56.100 -0.179 0.000 1.417 3 R CB 0.108 30.360 30.300 -0.080 0.000 1.121 3 R HN 0.643 8.913 8.270 -0.000 0.000 0.583 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 4 P CB 0.000 31.727 31.700 0.045 0.000 0.726