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 2rfi_1_P DATA FIRST_RESID 2 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 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.600 176.600 -0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 Q N 0.338 120.138 119.800 -0.000 0.000 2.331 3 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 3 Q C 0.557 176.557 176.000 -0.000 0.000 0.944 3 Q CA 1.202 57.005 55.803 -0.000 0.000 0.892 3 Q CB 0.473 29.211 28.738 -0.000 0.000 0.983 3 Q HN 0.791 9.061 8.270 -0.000 0.000 0.482 4 T N -2.678 111.876 114.554 -0.000 0.000 2.908 4 T HA 0.742 5.092 4.350 -0.000 0.000 0.290 4 T C -0.302 174.398 174.700 -0.000 0.000 1.034 4 T CA -0.802 61.298 62.100 -0.000 0.000 1.010 4 T CB 2.174 71.042 68.868 -0.000 0.000 1.068 4 T HN 0.101 8.341 8.240 -0.000 0.000 0.481 5 A N 2.974 125.794 122.820 -0.000 0.000 2.511 5 A HA 0.608 4.928 4.320 -0.000 0.000 0.242 5 A C 0.427 178.011 177.584 -0.000 0.000 1.069 5 A CA -0.412 51.625 52.037 -0.000 0.000 0.763 5 A CB -0.014 18.985 19.000 -0.000 0.000 1.001 5 A HN 0.772 8.922 8.150 -0.000 0.000 0.498 9 T N 0.000 114.554 114.554 -0.000 0.000 3.816 9 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 9 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 9 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 9 T HN 0.000 8.240 8.240 -0.000 0.000 0.658