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 2v83_1_E DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.140 121.640 120.500 -0.000 0.000 2.543 2 R HA 0.646 4.986 4.340 -0.000 0.000 0.277 2 R C 0.527 176.827 176.300 -0.000 0.000 1.074 2 R CA 0.778 56.878 56.100 -0.000 0.000 1.076 2 R CB 0.383 30.683 30.300 -0.000 0.000 0.993 2 R HN 1.102 9.372 8.270 -0.000 0.000 0.459 6 T N -3.449 111.105 114.554 -0.000 0.000 3.200 6 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 6 T C 0.639 175.339 174.700 -0.000 0.000 1.009 6 T CA 0.239 62.339 62.100 -0.000 0.000 0.907 6 T CB 0.667 69.535 68.868 -0.000 0.000 1.120 6 T HN 0.268 8.508 8.240 -0.000 0.000 0.534 7 A N 1.429 124.249 122.820 -0.000 0.000 2.316 7 A HA 0.783 5.103 4.320 -0.000 0.000 0.284 7 A C 0.905 178.489 177.584 -0.000 0.000 1.115 7 A CA -0.589 51.448 52.037 -0.000 0.000 0.812 7 A CB 0.046 19.046 19.000 -0.000 0.000 1.064 7 A HN 0.896 9.046 8.150 -0.000 0.000 0.489 8 R N 1.550 122.050 120.500 -0.000 0.000 2.537 8 R HA 0.338 4.678 4.340 -0.000 0.000 0.281 8 R C 0.255 176.555 176.300 -0.000 0.000 0.988 8 R CA 1.163 57.263 56.100 -0.000 0.000 1.077 8 R CB -0.330 29.970 30.300 -0.000 0.000 0.932 8 R HN 0.963 9.233 8.270 -0.000 0.000 0.409 9 K N 0.000 120.400 120.400 -0.000 0.000 2.780 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 9 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 9 K HN 0.000 8.250 8.250 -0.000 0.000 0.543