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 2ffd_1_G DATA FIRST_RESID 1 DATA SEQUENCE GPRV 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 0.863 5.283 4.420 -0.000 0.000 0.346 2 P C -0.731 176.569 177.300 -0.000 0.000 1.303 2 P CA -0.496 62.604 63.100 -0.000 0.000 0.801 2 P CB 0.981 32.681 31.700 -0.000 0.000 1.827 3 R N -2.068 118.432 120.500 -0.000 0.000 2.728 3 R HA 0.482 4.822 4.340 -0.000 0.000 0.274 3 R C -0.560 175.740 176.300 -0.000 0.000 1.030 3 R CA -0.754 55.346 56.100 -0.000 0.000 0.876 3 R CB 1.140 31.440 30.300 -0.000 0.000 1.259 3 R HN 0.139 8.409 8.270 -0.000 0.000 0.468 4 V N 0.000 119.914 119.914 -0.000 0.000 2.409 4 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 V HN 0.000 8.190 8.190 -0.000 0.000 0.556