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 3omc_1_C DATA FIRST_RESID 2 DATA SEQUENCE GXARARA 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 5 R N 1.032 121.532 120.500 -0.000 0.000 2.741 5 R HA 0.802 5.142 4.340 -0.000 0.000 0.276 5 R C -0.077 176.223 176.300 -0.000 0.000 1.028 5 R CA -0.473 55.627 56.100 -0.000 0.000 0.865 5 R CB 0.941 31.241 30.300 -0.000 0.000 1.268 5 R HN 1.966 10.236 8.270 -0.000 0.000 0.475 6 A N 1.269 124.089 122.820 -0.000 0.000 2.531 6 A HA 0.170 4.490 4.320 -0.000 0.000 0.236 6 A C -0.107 177.477 177.584 -0.000 0.000 1.062 6 A CA 0.132 52.169 52.037 -0.000 0.000 0.760 6 A CB 0.067 19.067 19.000 -0.000 0.000 0.995 6 A HN 0.650 8.800 8.150 -0.000 0.000 0.501 7 R N 2.357 122.857 120.500 -0.000 0.000 2.423 7 R HA 0.505 4.845 4.340 -0.000 0.000 0.293 7 R C 0.256 176.556 176.300 -0.000 0.000 1.196 7 R CA 0.110 56.210 56.100 -0.000 0.000 1.262 7 R CB 0.244 30.544 30.300 -0.000 0.000 1.116 7 R HN 0.933 9.203 8.270 -0.000 0.000 0.566 8 A N 0.000 122.820 122.820 -0.000 0.000 2.254 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 8 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 A HN 0.000 8.150 8.150 -0.000 0.000 0.486