Properties

Disulfide bonds

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

Non-standard residues

Sequence alignments

• Entity_assembly_ID (NMR): 1 vs Auth_asym_ID (model): A

--------10----
XCSWRGLENHRMCX
 |||||||||||| 
.CSWRGLENHRMC 
0--------10-- 

Chain assignments

Content subtype: bmr21009_3.str

Assigned chemical shifts

1. Saveframe: Assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 14, Sequence coverage: 92.9%

     --------10----
     XCSWRGLENHRMCX
     ||||||||||||| 
     XCSWRGLENHRMC 
     --------10--- 
     

   • Total number of assignments
     • ¹³C chemical shifts: 37
     • ¹H chemical shifts: 82
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	54	37	68.5
         1H chemical shifts	79	74	93.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	24	10	41.7
         1H chemical shifts	26	26	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	30	27	90.0
         1H chemical shifts	53	48	90.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	4	3	75.0
         1H chemical shifts	4	4	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	7	7	100.0
         1H chemical shifts	8	8	100.0

   • Redox state of CYS
     • 1:2:CYS, CA: 55.327 ppm, CB: 41.792 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • 1:13:CYS, CA: None ppm, CB: 41.172 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Tautomeric state of HIS
     • 1:10:HIS, CG: None ppm, CD2: 119.504 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 70.3%, tau-tautomer 28.8%, pi-tautomer 0.9%
       • Tautomeric_state (coordinates): biprotonated
   • Rotameric state of ILE , LEU, and VAL
     • 1:7:LEU, CD1: 24.679 ppm, CD2: 22.892 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.1%, trans 67.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unspecified gauche+ 20.0%, trans 40.0%, gauche- 40.0%
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1