Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34567_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---
     RRCLFLSLFSFLIVAGATTLFCLLHFGVIGPQR
     |||||||||||||||||||||||||||||||||
     RRCLFLSLFSFLIVAGATTLFCLLHFGVIGPQR
     

   • Total number of assignments
     • ¹H chemical shifts: 190
     • ¹³C chemical shifts: 92
   • 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	5.097

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	205	147	71.7
         13C chemical shifts	165	92	55.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	68	66	97.1
         13C chemical shifts	66	32	48.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	137	81	59.1
         13C chemical shifts	99	60	60.6

       • 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: 58.84 ppm, CB: 26.124 ppm
       • Redox_state (pred. by CS): reduced
     • 1:22:CYS, CA: 63.83 ppm, CB: 25.71 ppm
       • Redox_state (pred. by CS): reduced
   • Peptide bond of PRO
     • 1:31:PRO, CB: 30.98 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 2.5%, trans 97.5%
   • Rotameric state of ILE , LEU, and VAL
     • 1:4:LEU, CD1: 21.858 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 70.1%, trans 29.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:6:LEU, CD1: 22.341 ppm, CD2: 21.785 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.4%, trans 55.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:8:LEU, CD1: None ppm, CD2: 22.606 ppm
       • Rotameric_state (pred. by CS): gauche+ 17.9%, trans 82.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:12:LEU, CD1: 23.881 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 56.7%, trans 43.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:13:ILE, CD1: 10.693 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.2%, trans 24.1%, gauche- 74.7%
       • Rotameric_state (coordinates): unknown
     • 1:14:VAL, CG1: 21.273 ppm, CG2: 19.791 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.4%, trans 19.4%, gauche- 46.1%
       • Rotameric_state (coordinates): unknown
     • 1:20:LEU, CD1: 21.17 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 74.1%, trans 25.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:23:LEU, CD1: 23.642 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 58.3%, trans 41.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:24:LEU, CD1: 21.474 ppm, CD2: 21.229 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.5%, trans 52.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:28:VAL, CG1: 19.447 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 59.0%, trans 24.6%, gauche- 16.3%
       • Rotameric_state (coordinates): unknown
     • 1:29:ILE, CD1: 11.697 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.1%, trans 41.5%, gauche- 56.4%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1