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 2jmj_1_P DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.363 121.863 120.500 -0.000 0.000 2.446 2 R HA 0.058 4.398 4.340 -0.000 0.000 0.314 2 R C 0.019 176.319 176.300 -0.000 0.000 1.003 2 R CA 0.274 56.373 56.100 -0.000 0.000 1.018 2 R CB -0.055 30.245 30.300 -0.000 0.000 0.945 2 R HN 0.253 8.523 8.270 -0.000 0.000 0.419 6 T N 0.268 114.822 114.554 -0.000 0.000 4.041 6 T HA 0.094 4.444 4.350 -0.000 0.000 0.316 6 T C -1.313 173.387 174.700 -0.000 0.000 0.919 6 T CA -0.021 62.079 62.100 -0.000 0.000 0.994 6 T CB -0.037 68.831 68.868 -0.000 0.000 1.154 6 T HN 0.054 8.294 8.240 -0.000 0.000 0.475 7 A N 0.818 123.638 122.820 -0.000 0.000 6.560 7 A HA -0.308 4.012 4.320 -0.000 0.000 0.337 7 A C -1.702 175.882 177.584 -0.000 0.000 1.915 7 A CA 0.661 52.698 52.037 -0.000 0.000 0.634 7 A CB 0.027 19.027 19.000 -0.000 0.000 1.742 7 A HN -0.319 7.981 8.150 -0.000 -0.150 0.412 8 R N -0.075 120.425 120.500 -0.000 0.000 2.740 8 R HA 0.202 4.542 4.340 -0.000 0.000 0.282 8 R C -0.898 175.402 176.300 -0.000 0.000 0.969 8 R CA -0.752 55.348 56.100 -0.000 0.000 0.918 8 R CB 1.852 32.152 30.300 -0.000 0.000 1.175 8 R HN 0.212 8.482 8.270 -0.000 0.000 0.464 9 K N 0.000 120.400 120.400 -0.000 0.000 2.780 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 9 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 9 K HN 0.000 8.250 8.250 -0.000 0.000 0.543