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 1lwu_1_P 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 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 H N 1.334 120.404 119.070 -0.000 0.000 2.503 2 H HA 0.521 5.077 4.556 -0.000 0.000 0.375 2 H C -0.516 174.812 175.328 -0.000 0.000 1.801 2 H CA 0.073 56.121 56.048 -0.000 0.000 1.450 2 H CB 0.653 30.416 29.762 -0.000 0.000 1.601 2 H HN 0.430 nan 8.280 nan 0.000 0.581 3 R N 0.612 121.092 120.500 -0.033 0.000 2.795 3 R HA 0.350 4.690 4.340 0.000 0.000 0.275 3 R C -1.725 174.596 176.300 0.036 0.000 0.981 3 R CA -1.588 54.462 56.100 -0.084 0.000 0.917 3 R CB 1.332 31.612 30.300 -0.032 0.000 1.202 3 R HN 0.723 nan 8.270 nan 0.000 0.469 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.126 63.100 0.043 0.000 0.800 4 P CB 0.000 31.706 31.700 0.010 0.000 0.726