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_M 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 0.000 174.884 174.900 -0.027 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 H N 1.472 120.542 119.070 -0.000 0.000 2.355 2 H HA 0.555 5.111 4.556 -0.000 0.000 0.367 2 H C -0.255 175.073 175.328 -0.000 0.000 1.912 2 H CA 0.040 56.087 56.048 -0.000 0.000 1.424 2 H CB 0.633 30.395 29.762 -0.000 0.000 1.612 2 H HN 0.404 nan 8.280 nan 0.000 0.557 3 R N -0.477 120.041 120.500 0.030 0.000 2.912 3 R HA 0.418 4.758 4.340 0.000 0.000 0.262 3 R C -1.840 174.490 176.300 0.050 0.000 1.057 3 R CA -1.751 54.331 56.100 -0.029 0.000 0.981 3 R CB -0.172 30.127 30.300 -0.002 0.000 1.201 3 R HN 0.587 nan 8.270 nan 0.000 0.484 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.124 63.100 0.041 0.000 0.800 4 P CB 0.000 31.708 31.700 0.013 0.000 0.726