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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Chain assignments

Content subtype: combined_30380_6bvu.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: 85
     • ¹³C chemical shifts: 41
     • ¹⁵N chemical shifts: 15
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         11	DPN

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	81	78	96.3
         13C chemical shifts	61	39	63.9
         15N chemical shifts	14	14	100.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	24	23	95.8
         13C chemical shifts	26	13	50.0
         15N chemical shifts	11	11	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	57	55	96.5
         13C chemical shifts	35	26	74.3
         15N chemical shifts	3	3	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	4	66.7
         13C chemical shifts	6	4	66.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	7	0	0.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:1:CYS, CA: 56.588 ppm, CB: 46.287 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:9:CYS, CA: 54.997 ppm, CB: 45.985 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:6:PRO, CB: 33.053 ppm, CG: 24.702 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:7:PRO, CB: 32.422 ppm, CG: 27.212 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:5:ILE, CD1: 16.903 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:8:ILE, CD1: 17.15 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unspecified gauche+ 50.0%, trans 0.0%, gauche- 50.0%
   • 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: 14, Sequence coverage: 92.9%

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   • Total number of restraints: 140
     • Intra-residue restraints, i = j : 64
     • Sequential restraints, | i - j | = 1 : 46
       • Backbone-backbone: 10
       • Backbone-side chain: 32
       • Side chain-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 21
       • Backbone-backbone: 2
       • Backbone-side chain: 11
       • Side chain-side chain: 8
     • Long range restraints, | i - j | >= 5 : 9
   • Weight of restraints: 1.0 (140)
     • Intra-residue restraints, i = j : 1.0 (64)
     • Sequential restraints, | i - j | = 1 : 1.0 (46)
       • Backbone-backbone: 1.0 (10)
       • Backbone-side chain: 1.0 (32)
       • Side chain-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (21)
       • Backbone-backbone: 1.0 (2)
       • Backbone-side chain: 1.0 (11)
       • Side chain-side chain: 1.0 (8)
     • Long range restraints, | i - j | >= 5 : 1.0 (9)
   • Potential type of restraints: square-well-parabolic (140)
     • Intra-residue restraints, i = j : square-well-parabolic (64)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (46)
       • Backbone-backbone: square-well-parabolic (10)
       • Backbone-side chain: square-well-parabolic (32)
       • Side chain-side chain: square-well-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (21)
       • Backbone-backbone: square-well-parabolic (2)
       • Backbone-side chain: square-well-parabolic (11)
       • Side chain-side chain: square-well-parabolic (8)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (9)
   • Range of distance target values: 1.11, 2.75 (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_4
     • Status: Warning
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 28.6%
     • Total number of restraints: 4
       • Medium range restraints, 1 < | i - j | < 5 : 2
       • Long range restraints, | i - j | >= 5 : 2
     • Weight of restraints: 1.0 (4)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (2)
       • Long range restraints, | i - j | >= 5 : 1.0 (2)
     • Potential type of restraints: square-well-parabolic (4)
       • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (2)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (2)
     • Range of distance target values: 1.15, 1.65 (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_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 78.6%

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   • Total number of restraints: 7
     • Phi angle constraints: 6
     • Undefined angle constraints: 1
   • Total number of restraints per polymer type: 7
     • Protein: 7
   • Weight of restraints: 1.0 (7)
     • Phi angle constraints: 1.0 (6)
     • Undefined angle constraints: 1.0 (1)
   • Potential type of restraints: square-well-parabolic (7)
     • Phi angle constraints: square-well-parabolic (6)
     • Undefined angle constraints: square-well-parabolic (1)
   • Dihedral angle restraints per residue
     • Chain_ID: A