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_30073_5jpl.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_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: 100
     • ¹³C chemical shifts: 17
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	104	100	96.2
         13C chemical shifts	75	17	22.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	35	33	94.3
         13C chemical shifts	34	17	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	69	67	97.1
         13C chemical shifts	41	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	0	0.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	17	100.0
         13C chemical shifts	15	0	0.0

   • Redox state of CYS
     • A:13:CYS, CA: 54.5 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 78.4%, reduced 21.6%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:17:CYS, CA: 55.0 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 75.6%, reduced 24.4%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • 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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 100.0%

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   • Total number of restraints: 61
     • Intra-residue restraints, i = j : 3
     • Sequential restraints, | i - j | = 1 : 24
       • Backbone-backbone: 11
       • Backbone-side chain: 9
       • Side chain-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 7
       • Backbone-side chain: 5
       • Side chain-side chain: 2
     • Long range restraints, | i - j | >= 5 : 27
   • Weight of restraints: 1.0 (61)
     • Intra-residue restraints, i = j : 1.0 (3)
     • Sequential restraints, | i - j | = 1 : 1.0 (24)
       • Backbone-backbone: 1.0 (11)
       • Backbone-side chain: 1.0 (9)
       • Side chain-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (7)
       • Backbone-side chain: 1.0 (5)
       • Side chain-side chain: 1.0 (2)
     • Long range restraints, | i - j | >= 5 : 1.0 (27)
   • Potential type of restraints: square-well-parabolic (61)
     • Intra-residue restraints, i = j : square-well-parabolic (3)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (24)
       • Backbone-backbone: square-well-parabolic (11)
       • Backbone-side chain: square-well-parabolic (9)
       • Side chain-side chain: square-well-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (7)
       • Backbone-side chain: square-well-parabolic (5)
       • Side chain-side chain: square-well-parabolic (2)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (27)
   • Range of distance target values: 2.65, 3.9 (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