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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IRDECCSNPVCRVNNXHVC
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IRDECCSNPVCRVNNXHVC

Chain assignments

Content subtype: combined_30225_5ug3.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 100.0%

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     IRDECCSNPVCRVNNXHVC
     

   • Total number of assignments
     • ¹H chemical shifts: 98
     • ¹³C chemical shifts: 36
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         16	HYP	HD1	3.8

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	107	97	90.7
         13C chemical shifts	77	36	46.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	35	97.2
         13C chemical shifts	38	19	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	71	62	87.3
         13C chemical shifts	39	17	43.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	8	0	0.0

       • Aromatic group atoms

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

   • Redox state of CYS
     • A:5:CYS, CA: 58.337 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 41.3%, reduced 58.7%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:6:CYS, CA: 56.401 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 64.4%, reduced 35.6%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:11:CYS, CA: 60.735 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 13.6%, reduced 86.4%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:19:CYS, CA: 53.722 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 82.0%, reduced 18.0%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:9:PRO, CB: 32.635 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 34.7%, trans 65.3%
       • Peptide_bond (coordinates): trans
   • 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: 19, Sequence coverage: 100.0%

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   • Total number of restraints: 558
     • Intra-residue restraints, i = j : 356
     • Sequential restraints, | i - j | = 1 : 118
       • Backbone-backbone: 47
       • Backbone-side chain: 63
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 63
       • Backbone-backbone: 26
       • Backbone-side chain: 26
       • Side chain-side chain: 11
     • Long range restraints, | i - j | >= 5 : 14
     • Total hydrogen bond restraints: 7
       • O...H-x: 7
   • Weight of restraints: 1.0 (558)
     • Intra-residue restraints, i = j : 1.0 (356)
     • Sequential restraints, | i - j | = 1 : 1.0 (118)
       • Backbone-backbone: 1.0 (47)
       • Backbone-side chain: 1.0 (63)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (63)
       • Backbone-backbone: 1.0 (26)
       • Backbone-side chain: 1.0 (26)
       • Side chain-side chain: 1.0 (11)
     • Long range restraints, | i - j | >= 5 : 1.0 (14)
     • Total hydrogen bond restraints: 1.0 (7)
       • O...H-x: 1.0 (7)
   • Potential type of restraints: square-well-parabolic (558)
     • Intra-residue restraints, i = j : square-well-parabolic (356)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (118)
       • Backbone-backbone: square-well-parabolic (47)
       • Backbone-side chain: square-well-parabolic (63)
       • Side chain-side chain: square-well-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (63)
       • Backbone-backbone: square-well-parabolic (26)
       • Backbone-side chain: square-well-parabolic (26)
       • Side chain-side chain: square-well-parabolic (11)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (14)
     • Total hydrogen bond restraints: square-well-parabolic (7)
       • O...H-x: square-well-parabolic (7)
   • Range of distance target values: 1.83, 7.62 (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: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 68.4%

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     ..DECCSNPVCRVNN    
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   • Total number of restraints: 22
     • Phi angle constraints: 11
     • Psi angle constraints: 11
   • Total number of restraints per polymer type: 22
     • Protein: 22
   • Weight of restraints: 1.0 (22)
     • Phi angle constraints: 1.0 (11)
     • Psi angle constraints: 1.0 (11)
   • Potential type of restraints: square-well-parabolic (22)
     • Phi angle constraints: square-well-parabolic (11)
     • Psi angle constraints: square-well-parabolic (11)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A