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 3bvh_1_I 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 0.789 5.209 4.420 -0.000 0.000 0.297 2 P C -1.197 176.103 177.300 -0.000 0.000 1.307 2 P CA -0.511 62.589 63.100 -0.000 0.000 0.773 2 P CB 1.073 32.773 31.700 -0.000 0.000 1.265 3 R N -0.491 120.009 120.500 -0.000 0.000 2.651 3 R HA 0.488 4.828 4.340 -0.000 0.000 0.278 3 R C -1.964 174.336 176.300 -0.000 0.000 1.010 3 R CA -1.253 54.847 56.100 -0.000 0.000 0.896 3 R CB -0.080 30.220 30.300 -0.000 0.000 1.211 3 R HN 0.548 8.818 8.270 -0.000 0.000 0.456 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