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 3hna_1_P DATA FIRST_RESID 4 DATA SEQUENCE KQTARXST 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 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4 K C 0.000 176.600 176.600 -0.000 0.000 0.988 4 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 4 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 5 Q N 0.244 120.044 119.800 -0.000 0.000 2.269 5 Q HA 0.024 4.364 4.340 -0.000 0.000 0.201 5 Q C 0.597 176.597 176.000 -0.000 0.000 0.946 5 Q CA 1.295 57.098 55.803 -0.000 0.000 0.877 5 Q CB 0.336 29.074 28.738 -0.000 0.000 0.963 5 Q HN 0.795 9.065 8.270 -0.000 0.000 0.472 6 T N -2.352 112.202 114.554 -0.000 0.000 2.912 6 T HA 0.766 5.116 4.350 -0.000 0.000 0.288 6 T C -0.230 174.470 174.700 -0.000 0.000 1.030 6 T CA -0.761 61.339 62.100 -0.000 0.000 1.020 6 T CB 2.150 71.019 68.868 -0.000 0.000 1.056 6 T HN 0.119 8.359 8.240 -0.000 0.000 0.480 7 A N 2.692 125.512 122.820 -0.000 0.000 2.462 7 A HA 0.632 4.952 4.320 -0.000 0.000 0.243 7 A C 0.418 178.002 177.584 -0.000 0.000 1.076 7 A CA -0.452 51.584 52.037 -0.000 0.000 0.773 7 A CB 0.036 19.036 19.000 -0.000 0.000 1.010 7 A HN 0.790 8.940 8.150 -0.000 0.000 0.493 11 T N 0.000 114.554 114.554 -0.000 0.000 3.816 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 11 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 11 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 11 T HN 0.000 8.240 8.240 -0.000 0.000 0.658