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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GRCTQAWPPICFPD

Chain assignments

Content subtype: combined_30274_5vav.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 83
     • ¹³C chemical shifts: 29
     • ¹⁵N chemical shifts: 14
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	86	82	95.3
         13C chemical shifts	64	29	45.3
         15N chemical shifts	14	14	100.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	25	96.2
         13C chemical shifts	28	9	32.1
         15N chemical shifts	11	11	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	60	57	95.0
         13C chemical shifts	36	20	55.6
         15N chemical shifts	3	3	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	4	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	8	72.7
         13C chemical shifts	10	2	20.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:3:CYS, CA: 55.81 ppm, CB: 48.848 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:11:CYS, CA: 55.415 ppm, CB: 47.671 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:10:ILE, CD1: 17.286 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 100.0%

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   • Total number of restraints: 102
     • Intra-residue restraints, i = j : 58
     • Sequential restraints, | i - j | = 1 : 31
       • Backbone-backbone: 8
       • Backbone-side chain: 15
       • Side chain-side chain: 6
     • Medium range restraints, 1 < | i - j | < 5 : 6
       • Backbone-side chain: 5
       • Side chain-side chain: 1
     • Long range restraints, | i - j | >= 5 : 7
   • Weight of restraints: 1.0 (102)
     • Intra-residue restraints, i = j : 1.0 (58)
     • Sequential restraints, | i - j | = 1 : 1.0 (31)
       • Backbone-backbone: 1.0 (8)
       • Backbone-side chain: 1.0 (15)
       • Side chain-side chain: 1.0 (6)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (6)
       • Backbone-side chain: 1.0 (5)
       • Side chain-side chain: 1.0 (1)
     • Long range restraints, | i - j | >= 5 : 1.0 (7)
   • Potential type of restraints: upper-bound-parabolic (102)
     • Intra-residue restraints, i = j : upper-bound-parabolic (58)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (31)
       • Backbone-backbone: upper-bound-parabolic (8)
       • Backbone-side chain: upper-bound-parabolic (15)
       • Side chain-side chain: upper-bound-parabolic (6)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (6)
       • Backbone-side chain: upper-bound-parabolic (5)
       • Side chain-side chain: upper-bound-parabolic (1)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (7)
   • Range of distance target values: 2.31, 5.5 (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: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 100.0%

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   • Total number of restraints: 18
     • Phi angle constraints: 10
     • Psi angle constraints: 8
   • Total number of restraints per polymer type: 18
     • Protein: 18
   • Weight of restraints: 1.0 (18)
     • Phi angle constraints: 1.0 (10)
     • Psi angle constraints: 1.0 (8)
   • Potential type of restraints: square-well-parabolic (18)
     • Phi angle constraints: square-well-parabolic (10)
     • Psi angle constraints: square-well-parabolic (8)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A