Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr30728_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 23, Sequence coverage: 100.0%

     --------10--------20---
     MCCGEGSSCPKYFRNSQICHCCX
     |||||||||||||||||||||||
     MCCGEGSSCPKYFRNSQICHCCX
     

   • Total number of assignments
     • ¹H chemical shifts: 135
     • ¹³C chemical shifts: 63
     • ¹⁵N chemical shifts: 20
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         11	LYS	HZ1	7.491
         11	LYS	HZ2	7.491
         11	LYS	HZ3	7.491

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	127	126	99.2
         13C chemical shifts	89	63	70.8
         15N chemical shifts	25	20	80.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	45	44	97.8
         13C chemical shifts	44	18	40.9
         15N chemical shifts	22	17	77.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	82	82	100.0
         13C chemical shifts	45	45	100.0
         15N chemical shifts	3	3	100.0

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0
         13C chemical shifts	11	11	100.0

   • Redox state of CYS
     • 1:2:CYS, CA: None ppm, CB: 39.69 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:3:CYS, CA: 54.463 ppm, CB: 39.114 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:9:CYS, CA: 52.923 ppm, CB: 46.9 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:19:CYS, CA: 54.47 ppm, CB: 43.088 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:21:CYS, CA: 53.839 ppm, CB: 39.867 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:22:CYS, CA: 54.841 ppm, CB: 44.202 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:10:PRO, CB: 36.205 ppm, CG: 24.777 ppm
       • Peptide_bond (pred. by CS): cis
   • Tautomeric state of HIS
     • 1:20:HIS, CG: None ppm, CD2: 122.118 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 73.2%, tau-tautomer 4.1%, pi-tautomer 22.7%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:18:ILE, CD1: 12.878 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 62.0%, gauche- 34.9%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1