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_N 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 0.000 174.952 174.900 0.086 0.000 0.946 1 G CA 0.000 45.132 45.100 0.054 0.000 0.502 2 H N 0.108 119.178 119.070 -0.000 0.000 3.247 2 H HA 0.885 5.441 4.556 -0.000 0.000 0.262 2 H C -0.637 174.691 175.328 -0.000 0.000 1.646 2 H CA -0.556 55.492 56.048 -0.000 0.000 1.600 2 H CB 1.032 30.794 29.762 -0.000 0.000 1.635 2 H HN 0.460 nan 8.280 nan 0.000 0.915 3 R N 0.602 121.122 120.500 0.033 0.000 2.668 3 R HA 0.323 4.663 4.340 -0.000 0.000 0.272 3 R C -2.031 174.295 176.300 0.043 0.000 1.019 3 R CA -1.419 54.662 56.100 -0.032 0.000 0.894 3 R CB 1.353 31.652 30.300 -0.000 0.000 1.228 3 R HN 0.729 nan 8.270 nan 0.000 0.460 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.120 63.100 0.034 0.000 0.800 4 P CB 0.000 31.704 31.700 0.007 0.000 0.726