Properties

Disulfide bonds

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Non-standard residues

Content subtype: bmr289_3.str

Assigned chemical shifts

1. Saveframe: chemical_shift_assignment_data_set_one
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 70, Sequence coverage: 97.1%

     --------10--------20--------30--------40--------50--------60--------70
     XEFGSELKSFPEVVGKTVDQAREYFTLHYPQYDVYFLPEGSPVTLDLRYNRVRVFYNPGTNVVNHVPHVG
       ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     ..FGSELKSFPEVVGKTVDQAREYFTLHYPQYDVYFLPEGSPVTLDLRYNRVRVFYNPGTNVVNHVPHVG
     

   • Total number of assignments
     • ¹H chemical shifts: 502
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         1	THC

       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         8	LYS	HZ1	7.5
         8	LYS	HZ2	7.5
         8	LYS	HZ3	7.5
         16	LYS	HZ1	7.55
         16	LYS	HZ2	7.55
         16	LYS	HZ3	7.55
         68	HIS	HE2	8.71

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	427	421	98.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	137	135	98.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	290	286	98.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	37	37	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	55	55	100.0

   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1