Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr6351_3.str

Assigned chemical shifts

1. Saveframe: shift_set_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 38, Sequence coverage: 86.8%

     --------10--------20--------30--------
     GVEINVKCSGSPQCLKPCKDAGMRFGKCMNRKCHCTPK
     ||||||||||||||||||  |||||||||  |||||| 
     GVEINVKCSGSPQCLKPC..AGMRFGKCM..KCHCTP 
     --------10--------20--------30------- 
     

   • Total number of assignments
     • ¹⁵N chemical shifts: 25
     • ¹³C chemical shifts: 102
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         12	PRO	N	136.5
         13	GLN	CD	180.4
         17	PRO	N	133.4

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         15N chemical shifts	40	23	57.5
         13C chemical shifts	162	101	62.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         15N chemical shifts	35	23	65.7
         13C chemical shifts	76	48	63.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         15N chemical shifts	5	0	0.0
         13C chemical shifts	86	53	61.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	12	10	83.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	7	0	0.0

   • Redox state of CYS
     • 1:8:CYS, CA: 54.0 ppm, CB: 46.2 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:28:CYS, CA: 54.2 ppm, CB: 37.5 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:33:CYS, CA: 55.1 ppm, CB: 38.1 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:35:CYS, CA: 54.5 ppm, CB: 33.4 ppm
       • Redox_state (pred. by CS): oxidized 83.0%, reduced 17.0%
   • Peptide bond of PRO
     • 1:12:PRO, CB: 31.2 ppm, CG: 28.6 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:17:PRO, CB: 31.4 ppm, CG: 28.4 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:37:PRO, CB: 32.6 ppm, CG: 27.5 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:2:VAL, CG1: 20.7 ppm, CG2: 20.7 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.0%, trans 26.2%, gauche- 27.8%
       • Rotameric_state (coordinates): unknown
     • 1:4:ILE, CD1: 13.6 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.7%, trans 74.5%, gauche- 21.8%
       • Rotameric_state (coordinates): unknown
     • 1:6:VAL, CG1: 21.9 ppm, CG2: 21.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.3%, trans 36.6%, gauche- 32.2%
       • Rotameric_state (coordinates): unknown
     • 1:15:LEU, CD1: 25.1 ppm, CD2: 22.7 ppm
       • Rotameric_state (pred. by CS): gauche+ 26.0%, trans 74.0%, 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