Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34711_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 29, Sequence coverage: 96.6%

     --------10--------20---------
     KKKLGFFLVTFGFIWPMMLLHFTIQQRKK
     | |||||||||||||||||||||||||||
     K.KLGFFLVTFGFIWPMMLLHFTIQQRKK
     

   • Total number of assignments
     • ¹H chemical shifts: 212
     • ¹³C chemical shifts: 105
     • ¹⁵N chemical shifts: 28
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	218	182	83.5
         13C chemical shifts	164	105	64.0
         15N chemical shifts	32	28	87.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	59	56	94.9
         13C chemical shifts	58	28	48.3
         15N chemical shifts	28	27	96.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	159	126	79.2
         13C chemical shifts	106	77	72.6
         15N chemical shifts	4	1	25.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	15	83.3
         13C chemical shifts	18	15	83.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	33	17	51.5
         13C chemical shifts	32	11	34.4
         15N chemical shifts	1	1	100.0

   • Peptide bond of PRO
     • 1:16:PRO, CB: 29.925 ppm, CG: 27.329 ppm
       • Peptide_bond (pred. by CS): trans
   • Tautomeric state of HIS
     • 1:21:HIS, CG: None ppm, CD2: 119.712 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 74.9%, tau-tautomer 23.9%, pi-tautomer 1.2%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:4:LEU, CD1: 23.152 ppm, CD2: 22.348 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.0%, trans 58.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:8:LEU, CD1: 23.814 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 57.1%, trans 42.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:9:VAL, CG1: 20.948 ppm, CG2: 19.874 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.3%, trans 19.5%, gauche- 41.1%
       • Rotameric_state (coordinates): unknown
     • 1:14:ILE, CD1: 11.59 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 39.7%, gauche- 58.4%
       • Rotameric_state (coordinates): unknown
     • 1:19:LEU, CD1: 23.827 ppm, CD2: 22.485 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.6%, trans 63.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:20:LEU, CD1: 22.067 ppm, CD2: 23.595 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.3%, trans 34.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:24:ILE, CD1: 11.541 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.9%, trans 38.8%, gauche- 59.3%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1