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_E 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 1.218 121.718 120.500 -0.000 0.000 2.486 8 R HA 0.361 4.701 4.340 -0.000 0.000 0.303 8 R C -0.241 176.059 176.300 -0.000 0.000 0.958 8 R CA 0.622 56.722 56.100 -0.000 0.000 1.077 8 R CB -0.388 29.912 30.300 -0.000 0.000 0.921 8 R HN 0.493 8.763 8.270 -0.000 0.000 0.406 12 G N 1.247 110.047 108.800 -0.000 0.000 3.383 12 G HA2 0.523 4.483 3.960 -0.000 0.000 0.251 12 G HA3 0.523 4.483 3.960 -0.000 0.000 0.251 12 G C 0.594 175.494 174.900 -0.000 0.000 1.203 12 G CA 0.415 45.515 45.100 -0.000 0.000 0.852 12 G HN 0.596 8.886 8.290 -0.000 0.000 0.531 13 G N -0.576 108.224 108.800 -0.000 0.000 2.557 13 G HA2 0.504 4.464 3.960 -0.000 0.000 0.302 13 G HA3 0.504 4.464 3.960 -0.000 0.000 0.302 13 G C 0.168 175.068 174.900 -0.000 0.000 1.311 13 G CA -0.325 44.775 45.100 -0.000 0.000 1.030 13 G HN 0.460 8.750 8.290 -0.000 0.000 0.509 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