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 1n73_1_J 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 0.000 174.959 174.900 0.099 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 H N -0.415 118.655 119.070 -0.000 0.000 2.660 2 H HA 0.738 5.294 4.556 -0.000 0.000 0.374 2 H C -0.297 175.031 175.328 -0.000 0.000 1.291 2 H CA -0.208 55.840 56.048 -0.000 0.000 1.437 2 H CB 1.033 30.795 29.762 -0.000 0.000 1.509 2 H HN 0.566 nan 8.280 nan 0.000 0.614 3 R N 1.426 121.846 120.500 -0.132 0.000 2.494 3 R HA 0.386 4.726 4.340 0.000 0.000 0.305 3 R C -2.150 174.068 176.300 -0.138 0.000 0.959 3 R CA -1.512 54.478 56.100 -0.183 0.000 0.864 3 R CB 0.034 30.292 30.300 -0.071 0.000 1.159 3 R HN 0.651 nan 8.270 nan 0.000 0.446 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 4 P CB 0.000 31.661 31.700 -0.065 0.000 0.726