Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr6501_3.str

Assigned chemical shifts

1. Saveframe: chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 113, Sequence coverage: 93.8%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     NNELSPVALRQMSCAAGTTQTACTDDNALAYYNNSKGGRFVLALLSDHQDLKWARFPKSDGTGTIYTELEPPCRFVTDTPKGPKVKYLYFIKGLNNLNRG
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||| ||||||||||||||||||||  |||
     NNELSPVALRQMSCAAGTTQTACTDDNALAYYNNSKGGRFVLALLSDHQDLKWARFPKSDGTGTIYTELE.PCR.VTDTPKGPKVKYLYFIKGLN..NRG
     
     -------110---
     MVLGSLAATVRLQ
     || ||||  ||||
     MV.GSLA..VRLQ
     

   • Total number of assignments
     • ¹H chemical shifts: 97
     • ¹³C chemical shifts: 189
     • ¹⁵N chemical shifts: 97
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	669	97	14.5
         13C chemical shifts	503	189	37.6
         15N chemical shifts	126	97	77.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	229	97	42.4
         13C chemical shifts	226	105	46.5
         15N chemical shifts	107	97	90.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	440	0	0.0
         13C chemical shifts	277	84	30.3
         15N chemical shifts	19	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	66	0	0.0
         13C chemical shifts	66	8	12.1

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	48	0	0.0
         13C chemical shifts	47	0	0.0
         15N chemical shifts	1	0	0.0

   • Redox state of CYS
     • 1:14:CYS, CA: 56.7 ppm, CB: 31.4 ppm
       • Redox_state (pred. by CS): reduced
     • 1:23:CYS, CA: 59.4 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 27.5%, reduced 72.5%
     • 1:73:CYS, CA: 56.8 ppm, CB: 32.9 ppm
       • Redox_state (pred. by CS): oxidized 48.7%, reduced 51.3%
   • Peptide bond of PRO
     • 1:57:PRO, CB: 31.3 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 4.1%, trans 95.9%
     • 1:80:PRO, CB: 31.4 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 4.9%, trans 95.1%
     • 1:83:PRO, CB: 31.3 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 4.1%, trans 95.9%
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1