Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr51231_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 36, Sequence coverage: 100.0%

     --------10--------20--------30------
     IRKRYRKFLNESYKHEQVYIRSTDVDRTLMSAMTNL
     ||||||||||||||||||||||||||||||||||||
     IRKRYRKFLNESYKHEQVYIRSTDVDRTLMSAMTNL
     

   • Total number of assignments
     • ¹H chemical shifts: 220
     • ¹³C chemical shifts: 134
     • ¹⁵N chemical shifts: 33
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         7	LYS	HZ1	7.434
         7	LYS	HZ2	7.434
         7	LYS	HZ3	7.434
         8	PHE	CG	138.826
         15	HIS	CG	131.071
         17	GLN	CD	180.354
         35	ASN	CG	177.167

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	240	181	75.4
         13C chemical shifts	175	130	74.3
         15N chemical shifts	44	33	75.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	72	71	98.6
         13C chemical shifts	72	72	100.0
         15N chemical shifts	36	33	91.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	168	110	65.5
         13C chemical shifts	103	58	56.3
         15N chemical shifts	8	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	18	90.0
         13C chemical shifts	20	17	85.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	19	2	10.5
         13C chemical shifts	19	4	21.1

   • Tautomeric state of HIS
     • 1:15:HIS, CG: 131.071 ppm, CD2: 120.061 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 99.2%, tau-tautomer 0.8%, pi-tautomer 0.0%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:1:ILE, CD1: 13.182 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 67.3%, gauche- 29.4%
       • Rotameric_state (coordinates): unknown
     • 1:9:LEU, CD1: 23.627 ppm, CD2: 24.757 ppm
       • Rotameric_state (pred. by CS): gauche+ 61.3%, trans 38.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:18:VAL, CG1: 20.474 ppm, CG2: 21.007 ppm
       • Rotameric_state (pred. by CS): gauche+ 49.6%, trans 27.9%, gauche- 22.5%
       • Rotameric_state (coordinates): unknown
     • 1:20:ILE, CD1: 12.622 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 57.6%, gauche- 39.6%
       • Rotameric_state (coordinates): unknown
     • 1:25:VAL, CG1: 20.369 ppm, CG2: 21.04 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.0%, trans 27.6%, gauche- 21.3%
       • Rotameric_state (coordinates): unknown
     • 1:29:LEU, CD1: 23.351 ppm, CD2: 24.814 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.6%, trans 35.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:36:LEU, CD1: 25.034 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 48.4%, trans 51.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1