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 2z4e_1_T 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 0.000 174.999 174.900 0.165 0.000 0.946 1 G CA 0.000 45.181 45.100 0.134 0.000 0.502 2 H N 0.476 119.546 119.070 -0.000 0.000 2.693 2 H HA 0.835 5.391 4.556 -0.000 0.000 0.348 2 H C -0.834 174.494 175.328 -0.000 0.000 1.222 2 H CA -1.009 55.039 56.048 -0.000 0.000 1.270 2 H CB 1.263 31.025 29.762 -0.000 0.000 1.798 2 H HN 0.273 nan 8.280 nan 0.000 0.592 3 R N 1.889 122.358 120.500 -0.051 0.000 2.402 3 R HA 0.332 4.672 4.340 0.000 0.000 0.290 3 R C -2.039 174.217 176.300 -0.072 0.000 1.321 3 R CA -1.515 54.517 56.100 -0.113 0.000 1.283 3 R CB 0.005 30.278 30.300 -0.045 0.000 1.111 3 R HN 0.638 nan 8.270 nan 0.000 0.578 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 4 P CB 0.000 31.672 31.700 -0.046 0.000 0.726