Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34568_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 33, Sequence coverage: 100.0%

     --------10--------20--------30---
     RRCLFLPLFSFLIVAGATTLFCLLHFGVIGPQR
     |||||||||||||||||||||||||||||||||
     RRCLFLPLFSFLIVAGATTLFCLLHFGVIGPQR
     

   • Total number of assignments
     • ¹H chemical shifts: 197
     • ¹³C chemical shifts: 94
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         18	THR	HG1	5.081

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	208	154	74.0
         13C chemical shifts	167	94	56.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	67	66	98.5
         13C chemical shifts	66	32	48.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	141	88	62.4
         13C chemical shifts	101	62	61.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	21	80.8
         13C chemical shifts	26	20	76.9

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	27	0	0.0
         13C chemical shifts	27	0	0.0

   • Redox state of CYS
     • 1:3:CYS, CA: 57.834 ppm, CB: 26.974 ppm
       • Redox_state (pred. by CS): reduced
     • 1:22:CYS, CA: 63.961 ppm, CB: 25.854 ppm
       • Redox_state (pred. by CS): reduced
   • Peptide bond of PRO
     • 1:7:PRO, CB: 30.276 ppm, CG: 27.08 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:31:PRO, CB: 31.092 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 3.0%, trans 97.0%
   • Rotameric state of ILE , LEU, and VAL
     • 1:4:LEU, CD1: 23.389 ppm, CD2: 22.144 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.5%, trans 62.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:6:LEU, CD1: 20.013 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 80.0%, trans 20.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:8:LEU, CD1: 22.553 ppm, CD2: 21.286 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.3%, trans 62.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:12:LEU, CD1: 22.489 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 66.1%, trans 33.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:14:VAL, CG1: 21.336 ppm, CG2: 19.91 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.2%, trans 20.6%, gauche- 45.1%
       • Rotameric_state (coordinates): unknown
     • 1:20:LEU, CD1: 23.107 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 62.0%, trans 38.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:23:LEU, CD1: 23.732 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 57.7%, trans 42.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:24:LEU, CD1: 23.828 ppm, CD2: 21.322 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.9%, trans 75.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:28:VAL, CG1: 19.522 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 58.0%, trans 25.1%, gauche- 16.9%
       • Rotameric_state (coordinates): unknown
     • 1:29:ILE, CD1: 11.792 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.1%, trans 43.2%, gauche- 54.7%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1