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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XTPRQARAARAAXCX
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XTPRQARAARAAXCX

Chain assignments

Content subtype: combined_30333_6anf.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%

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     • Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%

     -
     X
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     X
     

   • Total number of assignments
     • ¹H chemical shifts: 78
     • ¹³C chemical shifts: 30
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         1	H00

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	70	68	97.1
         13C chemical shifts	48	30	62.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	24	96.0
         13C chemical shifts	25	11	44.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	45	44	97.8
         13C chemical shifts	23	19	82.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	7	100.0
         13C chemical shifts	7	7	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

     • Entity_assemble_ID: B
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         1	B0I

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

   • Redox state of CYS
     • A:14:CYS, CA: None ppm, CB: 35.58 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:3:PRO, CB: 31.77 ppm, CG: 28.22 ppm
       • Peptide_bond (pred. by CS): trans
       • 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: 15, Sequence coverage: 86.7%

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     .TPRQARAARAAXC 
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   • Total number of restraints: 146
     • Intra-residue restraints, i = j : 85
     • Sequential restraints, | i - j | = 1 : 32
       • Backbone-backbone: 13
       • Backbone-side chain: 19
     • Medium range restraints, 1 < | i - j | < 5 : 26
       • Backbone-backbone: 12
       • Backbone-side chain: 13
       • Side chain-side chain: 1
     • Long range restraints, | i - j | >= 5 : 3
   • Weight of restraints: 1.0 (146)
     • Intra-residue restraints, i = j : 1.0 (85)
     • Sequential restraints, | i - j | = 1 : 1.0 (32)
       • Backbone-backbone: 1.0 (13)
       • Backbone-side chain: 1.0 (19)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (26)
       • Backbone-backbone: 1.0 (12)
       • Backbone-side chain: 1.0 (13)
       • Side chain-side chain: 1.0 (1)
     • Long range restraints, | i - j | >= 5 : 1.0 (3)
   • Potential type of restraints: square-well-parabolic (146)
     • Intra-residue restraints, i = j : square-well-parabolic (85)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (32)
       • Backbone-backbone: square-well-parabolic (13)
       • Backbone-side chain: square-well-parabolic (19)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (26)
       • Backbone-backbone: square-well-parabolic (12)
       • Backbone-side chain: square-well-parabolic (13)
       • Side chain-side chain: square-well-parabolic (1)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (3)
   • Range of distance target values: 2.1, 3.9 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • 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: 15, Sequence coverage: 80.0%

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     .TPRQARAARAAX  
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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