Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr46_3.str

Assigned chemical shifts

1. Saveframe: chemical_shift_assignment_data_set_one
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 58, Sequence coverage: 98.3%

     --------10--------20--------30--------40--------50--------
     RPDFCLEPPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGGA
     |||||| |||||||||||||||||||||||||||||||||||||||||||||||||||
     RPDFCL.PPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGGA
     

   • Total number of assignments
     • ¹³C chemical shifts: 120
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	258	120	46.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	116	54	46.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	142	66	46.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	20	20	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	36	32	88.9

   • Redox state of CYS
     • 1:5:CYS, CA: 56.5 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 63.4%, reduced 36.6%
     • 1:14:CYS, CA: 58.5 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 39.1%, reduced 60.9%
     • 1:30:CYS, CA: 56.5 ppm, CB: 48.0 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:38:CYS, CA: 54.0 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 80.8%, reduced 19.2%
     • 1:51:CYS, CA: 57.5 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 52.1%, reduced 47.9%
     • 1:55:CYS, CA: 53.0 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 84.4%, reduced 15.6%
   • Peptide bond of PRO
     • 1:9:PRO, CB: 28.5 ppm, CG: 24.5 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:6:LEU, CD1: 22.0 ppm, CD2: 23.5 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.0%, trans 35.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:18:ILE, CD1: 12.5 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 55.4%, gauche- 41.8%
       • Rotameric_state (coordinates): unknown
     • 1:19:ILE, CD1: 9.0 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): unknown
     • 1:29:LEU, CD1: 23.5 ppm, CD2: 23.5 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:34:VAL, CG1: 20.0 ppm, CG2: 21.0 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.0%, trans 25.2%, gauche- 18.8%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1