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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FGVKDGKCPSGRVRRLGICVPDDDY
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FGVKDGKCPSGRVRRLGICVPDDDY

Chain assignments

Content subtype: combined_30306_5w54.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 100.0%

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     FGVKDGKCPSGRVRRLGICVPDDDY
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     FGVKDGKCPSGRVRRLGICVPDDDY
     

   • Total number of assignments
     • ¹H chemical shifts: 133
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         7	LYS	HZ1	7.503
         7	LYS	HZ2	7.503
         7	LYS	HZ3	7.503

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	147	129	87.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	52	50	96.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	95	79	83.2

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	8	80.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	9	100.0

   • 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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 96.0%

     --------10--------20-----
     FGVKDGKCPSGRVRRLGICVPDDDY
      ||||||||||||||||||||||||
     .GVKDGKCPSGRVRRLGICVPDDDY
     

   • Total number of restraints: 229
     • Intra-residue restraints, i = j : 119
     • Sequential restraints, | i - j | = 1 : 77
       • Backbone-backbone: 27
       • Backbone-side chain: 42
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 21
       • Backbone-backbone: 5
       • Backbone-side chain: 10
       • Side chain-side chain: 6
     • Long range restraints, | i - j | >= 5 : 12
   • Weight of restraints: 1.0 (229)
     • Intra-residue restraints, i = j : 1.0 (119)
     • Sequential restraints, | i - j | = 1 : 1.0 (77)
       • Backbone-backbone: 1.0 (27)
       • Backbone-side chain: 1.0 (42)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (21)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (10)
       • Side chain-side chain: 1.0 (6)
     • Long range restraints, | i - j | >= 5 : 1.0 (12)
   • Potential type of restraints: square-well-parabolic (229)
     • Intra-residue restraints, i = j : square-well-parabolic (119)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (77)
       • Backbone-backbone: square-well-parabolic (27)
       • Backbone-side chain: square-well-parabolic (42)
       • Side chain-side chain: square-well-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (21)
       • Backbone-backbone: square-well-parabolic (5)
       • Backbone-side chain: square-well-parabolic (10)
       • Side chain-side chain: square-well-parabolic (6)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (12)
   • Range of distance target values: 2.15, 4.6 (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
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 8.0%
     • Total number of restraints: 2
       • Long range restraints, | i - j | >= 5 : 1
       • Total disulfide bond restraints: 1
     • Weight of restraints: 1.0 (2)
       • Long range restraints, | i - j | >= 5 : 1.0 (1)
       • Total disulfide bond restraints: 1.0 (1)
     • Potential type of restraints: square-well-parabolic (2)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (1)
       • Total disulfide bond restraints: square-well-parabolic (1)
     • Range of distance target values: 2.25, 2.85 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
     • Saveframe: CNS/XPLOR_distance_constraints_4
       • Status: Warning
       • Experiment type: hbond
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 24.0%
       • Total number of restraints: 8
         • Total hydrogen bond restraints: 8
           • O...H-x: 2
           • O...h-N: 3
           • O...H-x (too far!): 1
           • Long range: 2
             • O...H-x (too far!): 1
             • O...h-N (too far!): 1
       • Weight of restraints: 1.0 (8)
         • Total hydrogen bond restraints: 1.0 (8)
           • O...H-x: 1.0 (2)
           • O...h-N: 1.0 (3)
           • O...H-x (too far!): 1.0 (1)
           • Long range: 1.0 (2)
             • O...H-x (too far!): 1.0 (1)
             • O...h-N (too far!): 1.0 (1)
       • Potential type of restraints: square-well-parabolic (8)
         • Total hydrogen bond restraints: square-well-parabolic (8)
           • O...H-x: square-well-parabolic (2)
           • O...h-N: square-well-parabolic (3)
           • O...H-x (too far!): square-well-parabolic (1)
           • Long range: square-well-parabolic (2)
             • O...H-x (too far!): square-well-parabolic (1)
             • O...h-N (too far!): square-well-parabolic (1)
       • Range of distance target values: 2.15, 3.85 (Å)
       • Histogram of distance target values
       • Distance restraints per residue
         • Chain_ID: A
       • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_5
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 56.0%

     --------10--------20-----
     FGVKDGKCPSGRVRRLGICVPDDDY
            ||||||||||||||    
     .......CPSGRVRRLGICVP    
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   • Total number of restraints: 20
     • Phi angle constraints: 10
     • Psi angle constraints: 10
   • Total number of restraints per polymer type: 20
     • Protein: 20
   • Weight of restraints: 1.0 (20)
     • Phi angle constraints: 1.0 (10)
     • Psi angle constraints: 1.0 (10)
   • Potential type of restraints: square-well-parabolic (20)
     • Phi angle constraints: square-well-parabolic (10)
     • Psi angle constraints: square-well-parabolic (10)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A