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 3h9j_1_G DATA FIRST_RESID 2 DATA SEQUENCE RTGNAN 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 2 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 T N -1.095 113.459 114.554 -0.000 0.000 2.928 3 T HA 0.679 5.029 4.350 -0.000 0.000 0.284 3 T C 0.659 175.359 174.700 -0.000 0.000 1.008 3 T CA -0.114 61.986 62.100 -0.000 0.000 1.057 3 T CB 1.413 70.281 68.868 -0.000 0.000 1.018 3 T HN 0.236 8.476 8.240 -0.000 0.000 0.493 4 G N 1.987 110.787 108.800 -0.000 0.000 2.537 4 G HA2 0.233 4.194 3.960 -0.000 0.000 0.273 4 G HA3 0.233 4.194 3.960 -0.000 0.000 0.273 4 G C 0.709 175.609 174.900 -0.000 0.000 1.189 4 G CA -0.818 44.282 45.100 -0.000 0.000 0.881 4 G HN 0.797 9.087 8.290 -0.000 0.000 0.535 5 N N -0.155 118.545 118.700 -0.000 0.000 2.609 5 N HA 0.077 4.817 4.740 -0.000 0.000 0.190 5 N C 0.560 176.070 175.510 -0.000 0.000 1.157 5 N CA 0.750 53.800 53.050 -0.000 0.000 0.918 5 N CB 0.128 38.615 38.487 -0.000 0.000 0.978 5 N HN 0.600 8.980 8.380 -0.000 0.000 0.448 6 A N -0.122 122.698 122.820 -0.000 0.000 2.401 6 A HA 0.693 5.013 4.320 -0.000 0.000 0.310 6 A C -0.423 177.161 177.584 -0.000 0.000 1.075 6 A CA -0.605 51.432 52.037 -0.000 0.000 0.746 6 A CB 1.626 20.627 19.000 -0.000 0.000 1.277 6 A HN 0.184 8.334 8.150 -0.000 0.000 0.425 7 N N 0.000 118.700 118.700 -0.000 0.000 1.763 7 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 7 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 7 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 7 N HN 0.000 8.380 8.380 -0.000 0.000 0.667