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 2c1n_1_C DATA FIRST_RESID 7 DATA SEQUENCE ARKXTGGK 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 R N 0.797 121.297 120.500 -0.000 0.000 2.442 8 R HA 0.563 4.903 4.340 -0.000 0.000 0.291 8 R C -0.343 175.957 176.300 -0.000 0.000 1.069 8 R CA 0.043 56.143 56.100 -0.000 0.000 1.022 8 R CB -0.055 30.245 30.300 -0.000 0.000 0.976 8 R HN 0.538 8.808 8.270 -0.000 0.000 0.443 12 G N 0.723 109.523 108.800 -0.000 0.000 3.337 12 G HA2 0.548 4.508 3.960 -0.000 0.000 0.246 12 G HA3 0.548 4.508 3.960 -0.000 0.000 0.246 12 G C 0.544 175.444 174.900 -0.000 0.000 1.131 12 G CA 0.387 45.487 45.100 -0.000 0.000 0.773 12 G HN 0.589 8.879 8.290 -0.000 0.000 0.544 13 G N -0.795 108.005 108.800 -0.000 0.000 2.597 13 G HA2 0.550 4.510 3.960 -0.000 0.000 0.317 13 G HA3 0.550 4.510 3.960 -0.000 0.000 0.317 13 G C -0.168 174.732 174.900 -0.000 0.000 1.230 13 G CA -0.433 44.667 45.100 -0.000 0.000 0.996 13 G HN 0.329 8.619 8.290 -0.000 0.000 0.490 14 K N 0.000 120.400 120.400 -0.000 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 14 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 14 K HN 0.000 8.250 8.250 -0.000 0.000 0.543