Properties

Disulfide bonds

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

Non-standard residues

Sequence alignments

• Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30
YAEKVAQEKGFLYRLTSRYRHYAAFERATF
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YAEKVAQEKGFLYRLTSRYRHYAAFERATF

Chain assignments

Content subtype: combined_25699_2n58.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%

     --------10--------20--------30
     YAEKVAQEKGFLYRLTSRYRHYAAFERATF
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     YAEKVAQEKGFLYRLTSRYRHYAAFERATF
     

   • Total number of assignments
     • ¹H chemical shifts: 193
     • ¹³C chemical shifts: 85
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	196	193	98.5
         13C chemical shifts	150	85	56.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	61	60	98.4
         13C chemical shifts	60	27	45.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	135	133	98.5
         13C chemical shifts	90	58	64.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	13	100.0
         13C chemical shifts	13	6	46.2

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	33	31	93.9
         13C chemical shifts	33	13	39.4

   • Tautomeric state of HIS
     • A:21:HIS, CG: None ppm, CD2: 119.926 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 78.8%, tau-tautomer 19.8%, pi-tautomer 1.4%
       • Tautomeric_state (coordinates): pi-tautomer
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%

     --------10--------20--------30
     YAEKVAQEKGFLYRLTSRYRHYAAFERATF
     ||||||||||||||||||||||||||||||
     YAEKVAQEKGFLYRLTSRYRHYAAFERATF
     

   • Total number of restraints: 446
     • Intra-residue restraints, i = j : 178
     • Sequential restraints, | i - j | = 1 : 132
       • Backbone-backbone: 15
       • Backbone-side chain: 73
       • Side chain-side chain: 44
     • Medium range restraints, 1 < | i - j | < 5 : 116
       • Backbone-backbone: 16
       • Backbone-side chain: 49
       • Side chain-side chain: 51
     • Long range restraints, | i - j | >= 5 : 20
   • Weight of restraints: 1.0 (446)
     • Intra-residue restraints, i = j : 1.0 (178)
     • Sequential restraints, | i - j | = 1 : 1.0 (132)
       • Backbone-backbone: 1.0 (15)
       • Backbone-side chain: 1.0 (73)
       • Side chain-side chain: 1.0 (44)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (116)
       • Backbone-backbone: 1.0 (16)
       • Backbone-side chain: 1.0 (49)
       • Side chain-side chain: 1.0 (51)
     • Long range restraints, | i - j | >= 5 : 1.0 (20)
   • Potential type of restraints: upper-bound-parabolic (446)
     • Intra-residue restraints, i = j : upper-bound-parabolic (178)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (132)
       • Backbone-backbone: upper-bound-parabolic (15)
       • Backbone-side chain: upper-bound-parabolic (73)
       • Side chain-side chain: upper-bound-parabolic (44)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (116)
       • Backbone-backbone: upper-bound-parabolic (16)
       • Backbone-side chain: upper-bound-parabolic (49)
       • Side chain-side chain: upper-bound-parabolic (51)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (20)
   • Range of distance target values: 2.74, 6.0 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 40.0%
   • Total number of restraints: 16
     • Phi angle constraints: 8
     • Psi angle constraints: 8
   • Total number of restraints per polymer type: 16
     • Protein: 16
   • Weight of restraints: 1.0 (16)
     • Phi angle constraints: 1.0 (8)
     • Psi angle constraints: 1.0 (8)
   • Potential type of restraints: square-well-parabolic (16)
     • Phi angle constraints: square-well-parabolic (8)
     • Psi angle constraints: square-well-parabolic (8)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue