Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr36445_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 111, Sequence coverage: 88.3%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     GEVRNIVDKTASFVARNGPEFEARIRQNEINNPKFNFLNPNDPYHAYYRHKVSEFKEGKAQEPSSGSSGSSGSSGSSGQRPGDPQSAQDKARMDKEYLSL
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||             |||||||||||||||||||||||
     GEVRNIVDKTASFVARNGPEFEARIRQNEINNPKFNFLNPNDPYHAYYRHKVSEFKEGKAQEPS.............GQRPGDPQSAQDKARMDKEYLSL
     
     -------110-
     MAELGEAPVPA
     |||||||||||
     MAELGEAPVPA
     

   • Total number of assignments
     • ¹H chemical shifts: 676
     • ¹³C chemical shifts: 416
     • ¹⁵N chemical shifts: 98
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	661	602	91.1
         13C chemical shifts	472	416	88.1
         15N chemical shifts	122	98	80.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	223	188	84.3
         13C chemical shifts	222	176	79.3
         15N chemical shifts	102	85	83.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	438	414	94.5
         13C chemical shifts	250	240	96.0
         15N chemical shifts	20	13	65.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	37	37	100.0
         13C chemical shifts	37	37	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	45	45	100.0
         13C chemical shifts	45	44	97.8

   • Peptide bond of PRO
     • 1:19:PRO, CB: 29.434 ppm, CG: 24.831 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:33:PRO, CB: 29.522 ppm, CG: 24.324 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:40:PRO, CB: 29.103 ppm, CG: 24.61 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:43:PRO, CB: 29.802 ppm, CG: 24.862 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:63:PRO, CB: 29.346 ppm, CG: 24.716 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:81:PRO, CB: 29.286 ppm, CG: 24.634 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:84:PRO, CB: 29.36 ppm, CG: 24.701 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:108:PRO, CB: 29.444 ppm, CG: 24.662 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:110:PRO, CB: 29.294 ppm, CG: 24.655 ppm
       • Peptide_bond (pred. by CS): trans
   • Tautomeric state of HIS
     • 1:45:HIS, CG: None ppm, CD2: 125.452 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 0.2%, tau-tautomer 0.0%, pi-tautomer 99.8%
       • Tautomeric_state (coordinates): unknown
     • 1:50:HIS, CG: None ppm, CD2: 116.933 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 2.9%, tau-tautomer 97.0%, pi-tautomer 0.0%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:3:VAL, CG1: 18.649 ppm, CG2: 17.845 ppm
       • Rotameric_state (pred. by CS): gauche+ 58.2%, trans 5.3%, gauche- 36.5%
       • Rotameric_state (coordinates): unknown
     • 1:6:ILE, CD1: 10.905 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.4%, trans 27.8%, gauche- 70.8%
       • Rotameric_state (coordinates): unknown
     • 1:7:VAL, CG1: 20.22 ppm, CG2: 18.689 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.8%, trans 10.2%, gauche- 48.0%
       • Rotameric_state (coordinates): unknown
     • 1:14:VAL, CG1: 20.625 ppm, CG2: 18.556 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.9%, trans 9.9%, gauche- 55.2%
       • Rotameric_state (coordinates): unknown
     • 1:25:ILE, CD1: 12.17 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.5%, trans 49.7%, gauche- 47.8%
       • Rotameric_state (coordinates): unknown
     • 1:30:ILE, CD1: 11.282 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.7%, trans 34.3%, gauche- 64.0%
       • Rotameric_state (coordinates): unknown
     • 1:38:LEU, CD1: 23.617 ppm, CD2: 21.225 ppm
       • Rotameric_state (pred. by CS): gauche+ 26.1%, trans 73.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:52:VAL, CG1: 19.075 ppm, CG2: 20.096 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.4%, trans 14.6%, gauche- 19.0%
       • Rotameric_state (coordinates): unknown
     • 1:98:LEU, CD1: 20.305 ppm, CD2: 22.606 ppm
       • Rotameric_state (pred. by CS): gauche+ 73.0%, trans 27.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:100:LEU, CD1: 24.189 ppm, CD2: 19.814 ppm
       • Rotameric_state (pred. by CS): gauche+ 6.2%, trans 93.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:104:LEU, CD1: 23.714 ppm, CD2: 20.97 ppm
       • Rotameric_state (pred. by CS): gauche+ 22.6%, trans 77.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:109:VAL, CG1: 17.789 ppm, CG2: 18.359 ppm
       • Rotameric_state (pred. by CS): gauche+ 73.8%, trans 5.2%, gauche- 21.0%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1