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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VXERCCKNGKRGCGRWCRDHSRCCX
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VXERCCKNGKRGCGRWCRDHSRCCX

Chain assignments

Content subtype: combined_18206_2loc.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Error
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 92.0%
   • Total number of assignments
     • ¹H chemical shifts: 141
     • ¹³C chemical shifts: 71
     • ¹⁵N chemical shifts: 25
   • Completeness of assignments
   • Redox state of CYS
     • A:5:CYS, CA: 56.095 ppm, CB: 39.361 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:6:CYS, CA: 56.254 ppm, CB: 43.014 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:13:CYS, CA: 56.283 ppm, CB: 43.127 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:17:CYS, CA: 59.092 ppm, CB: 38.551 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:23:CYS, CA: 56.829 ppm, CB: 44.527 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:24:CYS, CA: 55.303 ppm, CB: 41.478 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Tautomeric state of HIS
     • A:20:HIS, CG: None ppm, CD2: 119.865 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 77.8%, tau-tautomer 20.9%, pi-tautomer 1.4%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:1:VAL, CG1: 19.721 ppm, CG2: 20.405 ppm
       • Rotameric_state (pred. by CS): gauche+ 58.8%, trans 19.3%, gauche- 21.9%
       • Rotameric_state (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: 25, Sequence coverage: 96.0%

     --------10--------20-----
     VXERCCKNGKRGCGRWCRDHSRCCX
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     VXERCCKNGKRGCGRWCRDHSRCC 
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   • Total number of restraints: 506
     • Intra-residue restraints, i = j : 258
     • Sequential restraints, | i - j | = 1 : 123
       • Backbone-backbone: 44
       • Backbone-side chain: 67
       • Side chain-side chain: 12
     • Medium range restraints, 1 < | i - j | < 5 : 75
       • Backbone-backbone: 15
       • Backbone-side chain: 36
       • Side chain-side chain: 24
     • Long range restraints, | i - j | >= 5 : 50
   • Weight of restraints: 1.0 (506)
     • Intra-residue restraints, i = j : 1.0 (258)
     • Sequential restraints, | i - j | = 1 : 1.0 (123)
       • Backbone-backbone: 1.0 (44)
       • Backbone-side chain: 1.0 (67)
       • Side chain-side chain: 1.0 (12)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (75)
       • Backbone-backbone: 1.0 (15)
       • Backbone-side chain: 1.0 (36)
       • Side chain-side chain: 1.0 (24)
     • Long range restraints, | i - j | >= 5 : 1.0 (50)
   • Potential type of restraints: square-well-parabolic (506)
     • Intra-residue restraints, i = j : square-well-parabolic (258)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (123)
       • Backbone-backbone: square-well-parabolic (44)
       • Backbone-side chain: square-well-parabolic (67)
       • Side chain-side chain: square-well-parabolic (12)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (75)
       • Backbone-backbone: square-well-parabolic (15)
       • Backbone-side chain: square-well-parabolic (36)
       • Side chain-side chain: square-well-parabolic (24)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (50)
   • Range of distance target values: 1.2, 2.75 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 88.0%

     --------10--------20-----
     VXERCCKNGKRGCGRWCRDHSRCCX
       |||||||||||||||||||||| 
     ..ERCCKNGKRGCGRWCRDHSRCC 
     --------10--------20---- 
     

   • Total number of restraints: 30
     • Phi angle constraints: 15
     • Psi angle constraints: 15
   • Total number of restraints per polymer type: 30
     • Protein: 30
   • Weight of restraints: 1.0 (30)
     • Phi angle constraints: 1.0 (15)
     • Psi angle constraints: 1.0 (15)
   • Potential type of restraints: square-well-parabolic (30)
     • Phi angle constraints: square-well-parabolic (15)
     • Psi angle constraints: square-well-parabolic (15)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A