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 1aws_1_B DATA FIRST_RESID 1 DATA SEQUENCE HAGPIA 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 A N 0.407 123.305 122.820 0.129 0.000 2.269 2 A HA 0.859 5.179 4.320 -0.000 0.000 0.327 2 A C 0.314 177.937 177.584 0.064 0.000 1.112 2 A CA -0.010 52.069 52.037 0.070 0.000 0.865 2 A CB 1.192 20.215 19.000 0.040 0.000 1.227 2 A HN 1.241 nan 8.150 nan 0.000 0.498 3 G N 0.480 109.303 108.800 0.038 0.000 2.535 3 G HA2 0.381 4.341 3.960 -0.000 0.000 0.662 3 G HA3 0.381 4.341 3.960 -0.000 0.000 0.662 3 G C -2.703 172.207 174.900 0.016 0.000 1.417 3 G CA -0.366 44.750 45.100 0.027 0.000 0.866 3 G HN 0.945 nan 8.290 nan 0.000 0.647 4 P HA 0.730 nan 4.420 nan 0.000 0.279 4 P C 0.225 177.527 177.300 0.002 0.000 1.252 4 P CA -0.621 62.483 63.100 0.006 0.000 0.811 4 P CB 1.232 32.935 31.700 0.006 0.000 1.035 5 I N -1.968 118.601 120.570 -0.001 0.000 2.750 5 I HA 0.775 4.944 4.170 -0.000 0.000 0.308 5 I C -0.128 175.987 176.117 -0.003 0.000 1.016 5 I CA -1.435 59.863 61.300 -0.004 0.000 1.098 5 I CB 1.825 39.821 38.000 -0.007 0.000 1.279 5 I HN 0.356 nan 8.210 nan 0.000 0.454 6 A N 0.000 122.817 122.820 -0.004 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 6 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486