Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr30826_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 97.5%

     --------10--------20--------30--------40
     CRDRIPQNVCEQMKKNGKCGDPRMSTIAELQCPKTCGKCX
     ||||||||||||||||||||||||||||||||||||||| 
     CRDRIPQNVCEQMKKNGKCGDPRMSTIAELQCPKTCGKC 
     --------10--------20--------30--------- 
     

   • Total number of assignments
     • ¹H chemical shifts: 255
     • ¹³C chemical shifts: 117
     • ¹⁵N chemical shifts: 41
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	244	229	93.9
         13C chemical shifts	163	117	71.8
         15N chemical shifts	45	41	91.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	78	77	98.7
         13C chemical shifts	78	38	48.7
         15N chemical shifts	37	33	89.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	166	152	91.6
         13C chemical shifts	85	79	92.9
         15N chemical shifts	8	8	100.0

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

   • Redox state of CYS
     • 1:1:CYS, CA: None ppm, CB: 38.147 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:10:CYS, CA: 57.419 ppm, CB: 37.378 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:19:CYS, CA: 56.156 ppm, CB: 34.939 ppm
       • Redox_state (pred. by CS): oxidized 97.2%, reduced 2.8%
     • 1:32:CYS, CA: 52.998 ppm, CB: 41.263 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:36:CYS, CA: 55.492 ppm, CB: 34.27 ppm
       • Redox_state (pred. by CS): oxidized 93.5%, reduced 6.5%
     • 1:39:CYS, CA: 54.101 ppm, CB: 39.35 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:6:PRO, CB: 32.5 ppm, CG: 28.17 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:22:PRO, CB: 32.142 ppm, CG: 27.219 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:33:PRO, CB: 30.57 ppm, CG: 28.071 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:5:ILE, CD1: 14.031 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 82.0%, gauche- 14.0%
       • Rotameric_state (coordinates): unknown
     • 1:9:VAL, CG1: 22.05 ppm, CG2: 21.641 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.8%, trans 42.8%, gauche- 27.4%
       • Rotameric_state (coordinates): unknown
     • 1:27:ILE, CD1: 12.558 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 56.4%, gauche- 40.8%
       • Rotameric_state (coordinates): unknown
     • 1:30:LEU, CD1: 24.526 ppm, CD2: 23.376 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.5%, trans 61.5%, 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