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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AFQXTTPGNSXGVGH
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AFQXTTPGNSXGVGH

Chain assignments

Content subtype: combined_19556_2mfo.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 86.7%
   • Total number of assignments
     • ¹H chemical shifts: 67
     • ¹⁵N chemical shifts: 14
     • ¹³C chemical shifts: 25
   • Completeness of assignments
   • Peptide bond of PRO
     • A:7:PRO, CB: 32.1774 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 17.5%, trans 82.5%
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:15:HIS, CG: None ppm, CD2: 119.7593 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 75.9%, tau-tautomer 22.9%, pi-tautomer 1.2%
       • Tautomeric_state (coordinates): biprotonated
   • Rotameric state of ILE , LEU, and VAL
     • A:13:VAL, CG1: 20.7363 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 41.7%, trans 31.9%, gauche- 26.3%
       • Rotameric_state (coordinates): unspecified gauche+ 40.0%, trans 40.0%, gauche- 20.0%
   • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 86.7%

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     AFQXTTPGNSXGVGH
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     AFQ.TTPGNS.GVGH
     

   • Total number of restraints: 53
     • Intra-residue restraints, i = j : 30
     • Sequential restraints, | i - j | = 1 : 9
       • Backbone-backbone: 6
       • Backbone-side chain: 3
     • Medium range restraints, 1 < | i - j | < 5 : 7
       • Backbone-side chain: 3
       • Side chain-side chain: 3
     • Long range restraints, | i - j | >= 5 : 7
   • Weight of restraints: 1.0 (53)
     • Intra-residue restraints, i = j : 1.0 (30)
     • Sequential restraints, | i - j | = 1 : 1.0 (9)
       • Backbone-backbone: 1.0 (6)
       • Backbone-side chain: 1.0 (3)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (7)
       • Backbone-side chain: 1.0 (3)
       • Side chain-side chain: 1.0 (3)
     • Long range restraints, | i - j | >= 5 : 1.0 (7)
   • Potential type of restraints: square-well-parabolic (53)
     • Intra-residue restraints, i = j : square-well-parabolic (30)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (9)
       • Backbone-backbone: square-well-parabolic (6)
       • Backbone-side chain: square-well-parabolic (3)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (7)
       • Backbone-side chain: square-well-parabolic (3)
       • Side chain-side chain: square-well-parabolic (3)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (7)
   • Range of distance target values: 1.68, 4.16 (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