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

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Chain assignments

Content subtype: combined_25478_2mza.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 78
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         7	HIS	HD1	7.33

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	111	77	69.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	33	32	97.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	78	45	57.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	3	75.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	12	4	33.3

   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

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   • Total number of restraints: 89
     • Intra-residue restraints, i = j : 15
     • Sequential restraints, | i - j | = 1 : 43
       • Backbone-backbone: 24
       • Backbone-side chain: 19
     • Medium range restraints, 1 < | i - j | < 5 : 30
       • Backbone-backbone: 19
       • Backbone-side chain: 11
     • Total hydrogen bond restraints: 1
       • N...H-x: 1
   • Weight of restraints: 1.0 (89)
     • Intra-residue restraints, i = j : 1.0 (15)
     • Sequential restraints, | i - j | = 1 : 1.0 (43)
       • Backbone-backbone: 1.0 (24)
       • Backbone-side chain: 1.0 (19)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (30)
       • Backbone-backbone: 1.0 (19)
       • Backbone-side chain: 1.0 (11)
     • Total hydrogen bond restraints: 1.0 (1)
       • N...H-x: 1.0 (1)
   • Potential type of restraints: upper-bound-parabolic (89)
     • Intra-residue restraints, i = j : upper-bound-parabolic (15)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (43)
       • Backbone-backbone: upper-bound-parabolic (24)
       • Backbone-side chain: upper-bound-parabolic (19)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (30)
       • Backbone-backbone: upper-bound-parabolic (19)
       • Backbone-side chain: upper-bound-parabolic (11)
     • Total hydrogen bond restraints: upper-bound-parabolic (1)
       • N...H-x: upper-bound-parabolic (1)
   • Range of distance target values: 1.5, 5.0 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: DYANA/DIANA_distance_constraints_4
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 5.9%
     • Total number of restraints: 5
       • Intra-residue restraints, i = j : 5
     • Weight of restraints: 1.0 (5)
       • Intra-residue restraints, i = j : 1.0 (5)
     • Potential type of restraints: upper-bound-parabolic (5)
       • Intra-residue restraints, i = j : upper-bound-parabolic (5)
     • Range of distance target values: 1.49, 2.39 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
     • Saveframe: DYANA/DIANA_distance_constraints_3
       • Status: Warning
       • Experiment type: hbond
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 41.2%
       • Total number of restraints: 8
         • Total hydrogen bond restraints: 8
           • O...H-x (too close!): 4
           • O...h-N (too close!): 4
       • Weight of restraints: 1.0 (8)
         • Total hydrogen bond restraints: 1.0 (8)
           • O...H-x (too close!): 1.0 (4)
           • O...h-N (too close!): 1.0 (4)
       • Potential type of restraints: upper-bound-parabolic (8)
         • Total hydrogen bond restraints: upper-bound-parabolic (8)
           • O...H-x (too close!): upper-bound-parabolic (4)
           • O...h-N (too close!): upper-bound-parabolic (4)
       • Range of distance target values: 1.8, 2.7 (Å)
       • Histogram of distance target values
       • Distance restraints per residue
         • Chain_ID: A
       • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_5
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

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   • Total number of restraints: 13
     • Phi angle constraints: 13
   • Total number of restraints per polymer type: 13
     • Protein: 13
   • Weight of restraints: 1.0 (13)
     • Phi angle constraints: 1.0 (13)
   • Potential type of restraints: square-well-parabolic (13)
     • Phi angle constraints: square-well-parabolic (13)
   • Dihedral angle restraints per residue
     • Chain_ID: A