Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr17940_3.str

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 349, Sequence coverage: 64.2%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     NSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFN
          ||||||||||||||||||||||||||||    |||||||||||||||||||||||| |||            |||||||||||||||||||||||
     .....PTFYRQELNKTIWEVPERYQNLSPVGSG....VCAAFDTKTGHRVAVKKLSRPFQS.IHA............MKHENVIGLLDVFTPARSLEEFN
     
     -------110-------120-------130-------140-------150-------160-------170-------180-------190-------200
     DVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHY
     ||||||   ||  |||||||||||||||||     ||||||||||          |||                |||||||||                 
     DVYLVT...GA..NNIVKCQKLTDDHVQFL.....RGLKYIHSAD..........LAV................TDDEMTGYV.................
     
     -------210-------220-------230-------240-------250-------260-------270-------280-------290-------300
     NQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAA
          |||||||||||||||||||||                           ||   ||||||||||||||||||||||||       ||  |||||||
     .....IWSVGCIMAELLTGRTLFPGT...........................SA...IQSLAQMPKMNFANVFIGANPLAV.......VL..DKRITAA
     
     -------310-------320-------330-------340---------
     QALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFV
     |||||||||||  ||||||||    ||||||||||||||||||||||||
     QALAHAYFAQY..PDDEPVAD....SFESRDLLIDEWKSLTYDEVISFV
     

   • Total number of assignments
     • ¹³C chemical shifts: 591
     • ¹H chemical shifts: 188
     • ¹⁵N chemical shifts: 188
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	1634	591	36.2
         1H chemical shifts	2151	188	8.7
         15N chemical shifts	388	188	48.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	698	401	57.4
         1H chemical shifts	699	188	26.9
         15N chemical shifts	335	188	56.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	936	190	20.3
         1H chemical shifts	1452	0	0.0
         15N chemical shifts	53	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	223	20	9.0
         1H chemical shifts	223	0	0.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	176	0	0.0
         1H chemical shifts	181	0	0.0
         15N chemical shifts	5	0	0.0

   • Redox state of CYS
     • 1:39:CYS, CA: 57.255 ppm, CB: 30.418 ppm
       • Redox_state (pred. by CS): reduced
     • 1:119:CYS, CA: 59.035 ppm, CB: 28.549 ppm
       • Redox_state (pred. by CS): reduced
     • 1:211:CYS, CA: 63.446 ppm, CB: 27.462 ppm
       • Redox_state (pred. by CS): reduced
   • Peptide bond of PRO
     • 1:6:PRO, CB: 31.409 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 4.9%, trans 95.1%
     • 1:21:PRO, CB: 31.386 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 4.7%, trans 95.3%
     • 1:29:PRO, CB: 30.706 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 1.6%, trans 98.4%
     • 1:58:PRO, CB: 30.458 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 1.1%, trans 98.9%
     • 1:92:PRO, CB: 30.446 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 1.1%, trans 98.9%
     • 1:266:PRO, CB: 30.967 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 2.4%, trans 97.6%
     • 1:279:PRO, CB: 31.335 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 4.4%, trans 95.6%
     • 1:314:PRO, CB: 30.935 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 2.3%, trans 97.7%
     • 1:318:PRO, CB: 32.718 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 38.7%, trans 61.3%
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1