Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34712_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 29, Sequence coverage: 96.6%

     --------10--------20---------
     KKKLGFFLVTFLFIWGMMLLHFTIQQRKK
     | |||||||||||||||||||||||||||
     K.KLGFFLVTFLFIWGMMLLHFTIQQRKK
     

   • Total number of assignments
     • ¹H chemical shifts: 190
     • ¹³C chemical shifts: 99
     • ¹⁵N chemical shifts: 29
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	218	162	74.3
         13C chemical shifts	165	99	60.0
         15N chemical shifts	33	29	87.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	60	57	95.0
         13C chemical shifts	58	28	48.3
         15N chemical shifts	29	28	96.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	158	105	66.5
         13C chemical shifts	107	71	66.4
         15N chemical shifts	4	1	25.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	14	70.0
         13C chemical shifts	20	14	70.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	33	19	57.6
         13C chemical shifts	32	13	40.6
         15N chemical shifts	1	1	100.0

   • Tautomeric state of HIS
     • 1:21:HIS, CG: None ppm, CD2: 120.149 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 81.9%, tau-tautomer 16.3%, pi-tautomer 1.9%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:4:LEU, CD1: 22.713 ppm, CD2: 22.449 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.4%, trans 52.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:8:LEU, CD1: 21.422 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 72.7%, trans 27.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:9:VAL, CG1: 21.069 ppm, CG2: 19.939 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.0%, trans 20.4%, gauche- 41.6%
       • Rotameric_state (coordinates): unknown
     • 1:14:ILE, CD1: 11.486 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.9%, trans 37.9%, gauche- 60.3%
       • Rotameric_state (coordinates): unknown
     • 1:19:LEU, CD1: 22.295 ppm, CD2: 22.88 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.8%, trans 44.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:20:LEU, CD1: 22.087 ppm, CD2: 23.661 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.7%, trans 34.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:24:ILE, CD1: 11.588 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 39.6%, gauche- 58.4%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1