Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34633_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 24, Sequence coverage: 100.0%

     --------10--------20----
     XICRIIVVRVCRPICRITVIRVCS
     ||||||||||||||||||||||||
     XICRIIVVRVCRPICRITVIRVCS
     

   • Total number of assignments
     • ¹H chemical shifts: 195
     • ¹³C chemical shifts: 81
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	149	149	100.0
         13C chemical shifts	113	81	71.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	47	47	100.0
         13C chemical shifts	47	18	38.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	102	102	100.0
         13C chemical shifts	66	63	95.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	23	23	100.0
         13C chemical shifts	23	23	100.0

       • Aromatic group atoms

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

   • Redox state of CYS
     • 1:3:CYS, CA: 55.691 ppm, CB: 47.091 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:11:CYS, CA: None ppm, CB: 47.092 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:15:CYS, CA: 56.578 ppm, CB: 41.459 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:23:CYS, CA: 55.222 ppm, CB: 47.008 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:13:PRO, CB: 34.109 ppm, CG: 23.618 ppm
       • Peptide_bond (pred. by CS): cis
   • Rotameric state of ILE , LEU, and VAL
     • 1:2:ILE, CD1: 12.454 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 54.6%, gauche- 42.7%
       • Rotameric_state (coordinates): unknown
     • 1:5:ILE, CD1: 11.934 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.3%, trans 45.6%, gauche- 52.1%
       • Rotameric_state (coordinates): unknown
     • 1:6:ILE, CD1: 13.328 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 69.8%, gauche- 26.8%
       • Rotameric_state (coordinates): unknown
     • 1:7:VAL, CG1: 21.675 ppm, CG2: 20.982 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.6%, trans 33.1%, gauche- 33.2%
       • Rotameric_state (coordinates): unknown
     • 1:8:VAL, CG1: 20.298 ppm, CG2: 21.155 ppm
       • Rotameric_state (pred. by CS): gauche+ 52.0%, trans 28.3%, gauche- 19.7%
       • Rotameric_state (coordinates): unknown
     • 1:10:VAL, CG1: 21.036 ppm, CG2: 20.52 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.8%, trans 25.8%, gauche- 33.4%
       • Rotameric_state (coordinates): unknown
     • 1:14:ILE, CD1: 11.501 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.9%, trans 38.1%, gauche- 60.0%
       • Rotameric_state (coordinates): unknown
     • 1:17:ILE, CD1: 12.301 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 52.0%, gauche- 45.4%
       • Rotameric_state (coordinates): unknown
     • 1:19:VAL, CG1: 21.721 ppm, CG2: 20.499 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.8%, trans 27.6%, gauche- 40.6%
       • Rotameric_state (coordinates): unknown
     • 1:20:ILE, CD1: 13.383 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.7%, gauche- 25.8%
       • Rotameric_state (coordinates): unknown
     • 1:22:VAL, CG1: 20.968 ppm, CG2: 20.511 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.7%, trans 25.5%, gauche- 32.8%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1