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_18938_2m2y.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 103
     • ¹³C chemical shifts: 53
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	104	103	99.0
         13C chemical shifts	72	53	73.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	38	37	97.4
         13C chemical shifts	36	18	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	66	66	100.0
         13C chemical shifts	36	35	97.2

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	8	8	100.0

       • Aromatic group atoms

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

   • Redox state of CYS
     • A:2:CYS, CA: 56.212 ppm, CB: 44.855 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:4:CYS, CA: 55.303 ppm, CB: 46.302 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:9:CYS, CA: 55.055 ppm, CB: 44.978 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:11:CYS, CA: 55.303 ppm, CB: 44.671 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:13:CYS, CA: 55.51 ppm, CB: 44.711 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:18:CYS, CA: 55.215 ppm, CB: 42.994 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:3:VAL, CG1: 20.619 ppm, CG2: 20.619 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.9%, trans 25.1%, gauche- 28.0%
       • Rotameric_state (coordinates): trans
     • A:8:VAL, CG1: 20.986 ppm, CG2: 20.986 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.6%, trans 30.3%, gauche- 27.1%
       • Rotameric_state (coordinates): trans
     • A:12:VAL, CG1: 20.652 ppm, CG2: 20.652 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.5%, trans 25.5%, gauche- 27.9%
       • Rotameric_state (coordinates): gauche+
     • A:17:VAL, CG1: 21.162 ppm, CG2: 21.162 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.5%, trans 33.1%, gauche- 26.5%
       • 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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%

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   • Total number of restraints: 131
     • Intra-residue restraints, i = j : 83
     • Sequential restraints, | i - j | = 1 : 40
       • Backbone-backbone: 19
       • Backbone-side chain: 21
     • Medium range restraints, 1 < | i - j | < 5 : 3
       • Backbone-backbone: 3
     • Long range restraints, | i - j | >= 5 : 5
   • Weight of restraints: 1.0 (131)
     • Intra-residue restraints, i = j : 1.0 (83)
     • Sequential restraints, | i - j | = 1 : 1.0 (40)
       • Backbone-backbone: 1.0 (19)
       • Backbone-side chain: 1.0 (21)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (3)
       • Backbone-backbone: 1.0 (3)
     • Long range restraints, | i - j | >= 5 : 1.0 (5)
   • Potential type of restraints: lower-bound-parabolic (2), square-well-parabolic (129)
     • Intra-residue restraints, i = j : square-well-parabolic (83)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (40)
       • Backbone-backbone: square-well-parabolic (19)
       • Backbone-side chain: square-well-parabolic (21)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (3)
       • Backbone-backbone: square-well-parabolic (3)
     • Long range restraints, | i - j | >= 5 : lower-bound-parabolic (2), square-well-parabolic (3)
   • Range of distance target values: 2.0, 4.7 (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: OK
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 33.3%
     • Total number of restraints: 10
       • Total hydrogen bond restraints: 10
         • O...H-x: 3
         • O...h-N: 3
         • Long range: 4
           • O...H-x: 2
           • O...h-N: 2
     • Weight of restraints: 1.0 (10)
       • Total hydrogen bond restraints: 1.0 (10)
         • O...H-x: 1.0 (3)
         • O...h-N: 1.0 (3)
         • Long range: 1.0 (4)
           • O...H-x: 1.0 (2)
           • O...h-N: 1.0 (2)
     • Potential type of restraints: square-well-parabolic (10)
       • Total hydrogen bond restraints: square-well-parabolic (10)
         • O...H-x: square-well-parabolic (3)
         • O...h-N: square-well-parabolic (3)
         • Long range: square-well-parabolic (4)
           • O...H-x: square-well-parabolic (2)
           • O...h-N: square-well-parabolic (2)
     • Range of distance target values: 1.9, 2.4 (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: 18, Sequence coverage: 100.0%

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   • Total number of restraints: 29
     • Phi angle constraints: 14
     • Psi angle constraints: 10
     • Chi1 angle constraints: 5
   • Total number of restraints per polymer type: 29
     • Protein: 29
   • Weight of restraints: 1.0 (29)
     • Phi angle constraints: 1.0 (14)
     • Psi angle constraints: 1.0 (10)
     • Chi1 angle constraints: 1.0 (5)
   • Potential type of restraints: square-well-parabolic (29)
     • Phi angle constraints: square-well-parabolic (14)
     • Psi angle constraints: square-well-parabolic (10)
     • Chi1 angle constraints: square-well-parabolic (5)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A