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 2hpc_1_T DATA FIRST_RESID 1 DATA SEQUENCE GPRP 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 P HA 0.827 5.247 4.420 -0.000 0.000 0.332 2 P C -1.306 175.994 177.300 -0.000 0.000 1.298 2 P CA -0.485 62.615 63.100 -0.000 0.000 0.755 2 P CB 1.155 32.855 31.700 -0.000 0.000 1.465 3 R N -0.406 120.094 120.500 -0.000 0.000 2.535 3 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 3 R C -2.156 174.144 176.300 -0.000 0.000 1.090 3 R CA -1.017 55.083 56.100 -0.000 0.000 0.930 3 R CB 0.336 30.637 30.300 -0.000 0.000 1.223 3 R HN 0.567 8.837 8.270 -0.000 0.000 0.441 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726