# Default Uncertainties for input parameters; these may be modified as appropriate DATA ERROR_1JCaHa 0.40 # J uncertainties are in Hz DATA ERROR_1JNCa 0.20 DATA ERROR_2JCaN 0.20 DATA ERROR_3JCC 0.08 DATA ERROR_3JHNHa 0.20 DATA ERROR_3JCHa 0.10 DATA ERROR_C 0.25 # Chemical shift uncertainties are in ppm DATA ERROR_CA 0.25 DATA ERROR_N 0.80 DATA ERROR_R 0.15 # Cross relaxation rates, R, are in s^-1. Actual uncertainties used by MERA is calculated # as the fractional error in R added to the same fraction of the intraresidue HN-Ha rate. # (see Table 1 of the paper for the details) # [Required] Full protein sequence DATA SEQUENCE MDVFMKGLSK AKEGVVAAAE KTKQGVAEAA GKTKEGVLYV GSKTKEGVVH DATA SEQUENCE GVATVAEKTK EQVTNVGGAV VTGVTAVAQK TVEGAGSIAA ATGFVKKDQL DATA SEQUENCE GKNEEGAPQE GILEDMPVDP DNEAYEMPSE EGYQDYEPEA DATA FIRST_RESID 1 # [Optional] The residue number of the first residue in the protein sequence, such that # the RESID field of the example input file matches that of the protein sequence # = 1 if not defined # [Required] Headers for the data section, DON't modify unless you know what you are doing VARS RESID RESNAME CA C N 1JCaHa 1JNCa 2JCaN 3JHNHa 3JCC 3JCHa HNHAintra HNHAseq HNHNseq J0 FORMAT %3d %3s %8.3f %8.3f %8.3f %7.3f %7.3f %7.3f %7.3f %7.3f %7.3f %6.4f %6.4f %6.4f %.f # [Required] Data section. For those missing data, "0" must be used (DON'T leave blank!!!) 19 A 52.739 178.184 123.163 144.700 10.740 7.860 5.280 0.72 1.84 0.2060 0.5590 0.1200 0.71e-9 133 Y 58.127 175.721 120.346 143.700 11.220 7.930 6.770 0.95 2.30 0.1590 0.6470 0.0980 0.60e-9 # NOTE that for a given residue, the NOE data should be listed as HNHAintra[i,i] HNHAseq[i,i-1] and HNHNseq[i,i+1] # , and provided as experimental cross-relaxation rates [(I_crosspeak/I_diagonalpeak)/Tmix].
0.0 0.1 0.2 0.4 0.8 1.6
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