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 3e1i_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 0.000 174.959 174.900 0.098 0.000 0.946 1 G CA 0.000 45.135 45.100 0.059 0.000 0.502 2 H N 0.492 119.562 119.070 -0.000 0.000 2.603 2 H HA 0.691 5.247 4.556 -0.000 0.000 0.370 2 H C 0.051 175.379 175.328 -0.000 0.000 1.225 2 H CA -0.209 55.839 56.048 -0.000 0.000 1.410 2 H CB 0.837 30.599 29.762 -0.000 0.000 1.495 2 H HN 0.281 nan 8.280 nan 0.000 0.602 3 R N 4.432 124.595 120.500 -0.561 0.000 2.358 3 R HA 0.285 4.625 4.340 -0.000 0.000 0.309 3 R C -2.220 173.635 176.300 -0.741 0.000 1.026 3 R CA -1.744 54.070 56.100 -0.477 0.000 0.909 3 R CB 0.568 30.745 30.300 -0.205 0.000 1.153 3 R HN 0.665 nan 8.270 nan 0.000 0.515 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 62.923 63.100 -0.296 0.000 0.800 4 P CB 0.000 31.627 31.700 -0.121 0.000 0.726