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_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 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.134 45.100 0.056 0.000 0.502 2 H N -0.109 118.961 119.070 -0.000 0.000 2.511 2 H HA 0.758 5.314 4.556 -0.000 0.000 0.346 2 H C 0.063 175.391 175.328 -0.000 0.000 1.128 2 H CA -0.373 55.675 56.048 -0.000 0.000 1.342 2 H CB 1.326 31.087 29.762 -0.000 0.000 1.470 2 H HN 0.437 nan 8.280 nan 0.000 0.546 3 R N 5.506 125.655 120.500 -0.585 0.000 2.310 3 R HA 0.294 4.634 4.340 -0.000 0.000 0.316 3 R C -2.070 173.801 176.300 -0.714 0.000 1.004 3 R CA -1.707 54.118 56.100 -0.458 0.000 0.900 3 R CB 0.423 30.598 30.300 -0.209 0.000 1.152 3 R HN 0.676 nan 8.270 nan 0.000 0.513 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 62.929 63.100 -0.285 0.000 0.800 4 P CB 0.000 31.641 31.700 -0.099 0.000 0.726