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_19697_2mix.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 95.2%

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   • Total number of assignments
     • ¹H chemical shifts: 97
     • ¹³C chemical shifts: 46
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	113	97	85.8
         13C chemical shifts	82	46	56.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	44	41	93.2
         13C chemical shifts	42	17	40.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	69	56	81.2
         13C chemical shifts	40	29	72.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	5	100.0
         13C chemical shifts	5	5	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	9	0	0.0

   • Redox state of CYS
     • A:4:CYS, CA: 53.889 ppm, CB: 39.656 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:5:CYS, CA: 55.112 ppm, CB: 48.601 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:7:CYS, CA: 55.23 ppm, CB: 49.511 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 55.222 ppm, CB: 47.318 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:20:CYS, CA: 55.452 ppm, CB: 39.659 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:3:ILE, CD1: 17.402 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:15:VAL, CG1: 21.065 ppm, CG2: 21.079 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.7%, trans 31.7%, gauche- 26.6%
       • 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_3
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 95.2%

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   • Total number of restraints: 269
     • Intra-residue restraints, i = j : 157
     • Sequential restraints, | i - j | = 1 : 37
       • Backbone-backbone: 18
       • Backbone-side chain: 18
       • Side chain-side chain: 1
     • Medium range restraints, 1 < | i - j | < 5 : 19
       • Backbone-backbone: 1
       • Backbone-side chain: 13
       • Side chain-side chain: 5
     • Long range restraints, | i - j | >= 5 : 56
   • Weight of restraints: 1.0 (269)
     • Intra-residue restraints, i = j : 1.0 (157)
     • Sequential restraints, | i - j | = 1 : 1.0 (37)
       • Backbone-backbone: 1.0 (18)
       • Backbone-side chain: 1.0 (18)
       • Side chain-side chain: 1.0 (1)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (19)
       • Backbone-backbone: 1.0 (1)
       • Backbone-side chain: 1.0 (13)
       • Side chain-side chain: 1.0 (5)
     • Long range restraints, | i - j | >= 5 : 1.0 (56)
   • Potential type of restraints: square-well-parabolic (269)
     • Intra-residue restraints, i = j : square-well-parabolic (157)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (37)
       • Backbone-backbone: square-well-parabolic (18)
       • Backbone-side chain: square-well-parabolic (18)
       • Side chain-side chain: square-well-parabolic (1)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (19)
       • Backbone-backbone: square-well-parabolic (1)
       • Backbone-side chain: square-well-parabolic (13)
       • Side chain-side chain: square-well-parabolic (5)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (56)
   • Range of distance target values: 1.72, 5.53 (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_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 100.0%

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   • Total number of restraints: 32
     • Phi angle constraints: 16
     • Psi angle constraints: 16
   • Total number of restraints per polymer type: 32
     • Protein: 32
   • Weight of restraints: 1.0 (32)
     • Phi angle constraints: 1.0 (16)
     • Psi angle constraints: 1.0 (16)
   • Potential type of restraints: square-well-parabolic (32)
     • Phi angle constraints: square-well-parabolic (16)
     • Psi angle constraints: square-well-parabolic (16)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A