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_I 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 0.828 5.248 4.420 -0.000 0.000 0.301 2 P C -1.278 176.022 177.300 -0.000 0.000 1.309 2 P CA -0.698 62.402 63.100 -0.000 0.000 0.782 2 P CB 1.324 33.024 31.700 -0.000 0.000 1.282 3 R N -0.178 120.322 120.500 -0.000 0.000 2.422 3 R HA 0.463 4.803 4.340 -0.000 0.000 0.307 3 R C -0.416 175.884 176.300 -0.000 0.000 1.004 3 R CA -0.537 55.563 56.100 -0.000 0.000 0.882 3 R CB 0.279 30.579 30.300 -0.000 0.000 1.164 3 R HN 0.311 8.581 8.270 -0.000 0.000 0.489 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