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_O 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 0.000 174.937 174.900 0.062 0.000 0.946 1 G CA 0.000 45.127 45.100 0.044 0.000 0.502 2 H N -0.011 119.059 119.070 -0.000 0.000 2.760 2 H HA 0.805 5.361 4.556 -0.000 0.000 0.301 2 H C -0.790 174.538 175.328 -0.000 0.000 1.498 2 H CA -0.667 55.381 56.048 -0.000 0.000 1.525 2 H CB 1.423 31.185 29.762 -0.000 0.000 1.771 2 H HN 0.427 nan 8.280 nan 0.000 0.827 3 R N 1.181 121.664 120.500 -0.028 0.000 2.628 3 R HA 0.348 4.688 4.340 -0.000 0.000 0.288 3 R C -1.989 174.342 176.300 0.052 0.000 0.980 3 R CA -1.598 54.452 56.100 -0.083 0.000 0.891 3 R CB 1.560 31.849 30.300 -0.019 0.000 1.188 3 R HN 0.711 nan 8.270 nan 0.000 0.450 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.136 63.100 0.060 0.000 0.800 4 P CB 0.000 31.712 31.700 0.020 0.000 0.726