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 2oyh_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 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 0.000 174.953 174.900 0.089 0.000 0.946 1 G CA 0.000 45.133 45.100 0.055 0.000 0.502 2 H N 0.001 119.071 119.070 -0.000 0.000 2.610 2 H HA 0.656 5.212 4.556 -0.000 0.000 0.336 2 H C 0.319 175.647 175.328 -0.000 0.000 1.087 2 H CA -0.121 55.926 56.048 -0.000 0.000 1.405 2 H CB 1.042 30.804 29.762 -0.000 0.000 1.460 2 H HN 0.407 nan 8.280 nan 0.000 0.538 3 R N 6.077 126.277 120.500 -0.501 0.000 2.423 3 R HA 0.266 4.606 4.340 0.000 0.000 0.293 3 R C -2.002 173.963 176.300 -0.560 0.000 1.196 3 R CA -1.599 54.274 56.100 -0.379 0.000 1.262 3 R CB 0.206 30.394 30.300 -0.187 0.000 1.116 3 R HN 0.666 nan 8.270 nan 0.000 0.566 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 4 P CB 0.000 31.653 31.700 -0.079 0.000 0.726