Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr50074_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 144, Sequence coverage: 98.6%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     SQAVMKDMTKNFIKAYEVCAKEYNLPEAAGAEVMNFWKEGYVLTSREAGCAILCLSSKLNLLDPEGTLHRGNTVEFAKQHGSDDAMAHQLVDIVHACEKS
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||
     .QAVMKDMTKNFIKAYEVCAKEYNLPEAAGAEVMNFWKEGYVLTSREAGCAILCLSSKLNL.DPEGTLHRGNTVEFAKQHGSDDAMAHQLVDIVHACEKS
     
     -------110-------120-------130-------140----
     VPPNEDNCLMALGISMCFKTEIHKLNWAPDHELLLEEMMAEMKQ
     ||||||||||||||||||||||||||||||||||||||||||||
     VPPNEDNCLMALGISMCFKTEIHKLNWAPDHELLLEEMMAEMKQ
     

   • Total number of assignments
     • ¹H chemical shifts: 815
     • ¹³C chemical shifts: 527
     • ¹⁵N chemical shifts: 137
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         9	THR	HG1	5.265
         26	PRO	N	122.748
         67	THR	HG1	5.528
         73	THR	HG1	5.212
         82	SER	HG	5.487
         120	THR	HG1	5.396

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	858	666	77.6
         13C chemical shifts	644	527	81.8
         15N chemical shifts	155	136	87.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	290	281	96.9
         13C chemical shifts	288	260	90.3
         15N chemical shifts	139	136	97.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	568	385	67.8
         13C chemical shifts	356	267	75.0
         15N chemical shifts	16	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	85	72	84.7
         13C chemical shifts	85	61	71.8

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	56	0	0.0
         13C chemical shifts	54	0	0.0
         15N chemical shifts	2	0	0.0

   • Redox state of CYS
     • 1:19:CYS, CA: 59.835 ppm, CB: 41.433 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:50:CYS, CA: 55.229 ppm, CB: 34.937 ppm
       • Redox_state (pred. by CS): oxidized 98.0%, reduced 2.0%
     • 1:54:CYS, CA: 60.003 ppm, CB: 42.17 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:97:CYS, CA: 57.873 ppm, CB: 39.818 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:108:CYS, CA: 61.008 ppm, CB: 43.816 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:117:CYS, CA: 59.93 ppm, CB: 37.821 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:26:PRO, CB: 31.971 ppm, CG: 26.799 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:64:PRO, CB: 31.86 ppm, CG: 27.663 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:103:PRO, CB: 32.052 ppm, CG: 27.429 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:129:PRO, CB: 32.214 ppm, CG: 26.101 ppm
       • Peptide_bond (pred. by CS): cis 0.7%, trans 99.3%
   • Rotameric state of ILE , LEU, and VAL
     • 1:4:VAL, CG1: 21.195 ppm, CG2: 20.818 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.5%, trans 29.5%, gauche- 31.0%
       • Rotameric_state (coordinates): unknown
     • 1:13:ILE, CD1: 14.144 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.1%, trans 83.9%, gauche- 11.9%
       • Rotameric_state (coordinates): unknown
     • 1:18:VAL, CG1: 21.415 ppm, CG2: 21.055 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.0%, trans 33.0%, gauche- 30.0%
       • Rotameric_state (coordinates): unknown
     • 1:33:VAL, CG1: 22.946 ppm, CG2: 20.961 ppm
       • Rotameric_state (pred. by CS): gauche+ 19.9%, trans 35.4%, gauche- 44.7%
       • Rotameric_state (coordinates): unknown
     • 1:42:VAL, CG1: 21.894 ppm, CG2: 20.66 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.2%, trans 29.8%, gauche- 39.9%
       • Rotameric_state (coordinates): unknown
     • 1:43:LEU, CD1: 25.579 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 44.5%, trans 55.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:52:ILE, CD1: 12.445 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 54.5%, gauche- 42.8%
       • Rotameric_state (coordinates): unknown
     • 1:53:LEU, CD1: 24.885 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 49.5%, trans 50.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:55:LEU, CD1: 26.048 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 41.2%, trans 58.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:59:LEU, CD1: 24.734 ppm, CD2: 22.645 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.1%, trans 70.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:68:LEU, CD1: 24.344 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 53.4%, trans 46.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:74:VAL, CG1: 20.739 ppm, CG2: 19.304 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.8%, trans 14.7%, gauche- 46.5%
       • Rotameric_state (coordinates): unknown
     • 1:90:LEU, CD1: 24.366 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 53.2%, trans 46.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:91:VAL, CG1: 21.712 ppm, CG2: 20.678 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.5%, trans 29.6%, gauche- 37.9%
       • Rotameric_state (coordinates): unknown
     • 1:93:ILE, CD1: 14.641 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.6%, trans 92.5%, gauche- 2.9%
       • Rotameric_state (coordinates): unknown
     • 1:94:VAL, CG1: 23.221 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 15.3%, trans 37.7%, gauche- 47.0%
       • Rotameric_state (coordinates): unknown
     • 1:101:VAL, CG1: 21.226 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 35.4%, trans 34.1%, gauche- 30.5%
       • Rotameric_state (coordinates): unknown
     • 1:109:LEU, CD1: 25.139 ppm, CD2: 22.295 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.6%, trans 78.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:112:LEU, CD1: 24.412 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 52.9%, trans 47.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:114:ILE, CD1: 14.539 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.5%, trans 90.8%, gauche- 4.7%
       • Rotameric_state (coordinates): unknown
     • 1:122:ILE, CD1: 9.303 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): unknown
     • 1:125:LEU, CD1: 24.752 ppm, CD2: 21.827 ppm
       • Rotameric_state (pred. by CS): gauche+ 20.8%, trans 79.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:133:LEU, CD1: 24.105 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 55.1%, trans 44.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:134:LEU, CD1: 24.984 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 48.7%, trans 51.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:135:LEU, CD1: 24.263 ppm, CD2: 24.263 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, 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