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_17726_2ler.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 11, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 61
     • ¹³C chemical shifts: 33
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         5	LYS	HZ1	7.092
         5	LYS	HZ2	7.092
         5	LYS	HZ3	7.092

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	65	58	89.2
         13C chemical shifts	46	33	71.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5
         13C chemical shifts	22	11	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	43	37	86.0
         13C chemical shifts	24	22	91.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	2	100.0
         13C chemical shifts	2	2	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	4	80.0
         13C chemical shifts	5	4	80.0

   • Redox state of CYS
     • A:2:CYS, CA: 52.42 ppm, CB: 39.84 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:4:CYS, CA: 53.95 ppm, CB: 35.93 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:10:CYS, CA: 52.88 ppm, CB: 39.68 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:11:CYS, CA: 53.9 ppm, CB: 39.99 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:9:LEU, CD1: 19.91 ppm, CD2: 22.07 ppm
       • Rotameric_state (pred. by CS): gauche+ 71.6%, trans 28.4%, 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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 11, Sequence coverage: 100.0%

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   • Total number of restraints: 269
     • Intra-residue restraints, i = j : 189
     • Sequential restraints, | i - j | = 1 : 53
       • Backbone-backbone: 16
       • Backbone-side chain: 28
       • Side chain-side chain: 9
     • Medium range restraints, 1 < | i - j | < 5 : 19
       • Backbone-backbone: 6
       • Backbone-side chain: 7
       • Side chain-side chain: 6
     • Long range restraints, | i - j | >= 5 : 8
   • Weight of restraints: 1.0 (269)
     • Intra-residue restraints, i = j : 1.0 (189)
     • Sequential restraints, | i - j | = 1 : 1.0 (53)
       • Backbone-backbone: 1.0 (16)
       • Backbone-side chain: 1.0 (28)
       • Side chain-side chain: 1.0 (9)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (19)
       • Backbone-backbone: 1.0 (6)
       • Backbone-side chain: 1.0 (7)
       • Side chain-side chain: 1.0 (6)
     • Long range restraints, | i - j | >= 5 : 1.0 (8)
   • Potential type of restraints: square-well-parabolic (269)
     • Intra-residue restraints, i = j : square-well-parabolic (189)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (53)
       • Backbone-backbone: square-well-parabolic (16)
       • Backbone-side chain: square-well-parabolic (28)
       • Side chain-side chain: square-well-parabolic (9)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (19)
       • Backbone-backbone: square-well-parabolic (6)
       • Backbone-side chain: square-well-parabolic (7)
       • Side chain-side chain: square-well-parabolic (6)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
   • Range of distance target values: 1.7, 5.9 (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: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 11, Sequence coverage: 81.8%

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   • Total number of restraints: 14
     • Undefined angle constraints: 8
     • Omega angle constraints: 6
   • Total number of restraints per polymer type: 14
     • Protein: 14
   • Weight of restraints: 1.0 (14)
     • Undefined angle constraints: 1.0 (8)
     • Omega angle constraints: 1.0 (6)
   • Potential type of restraints: square-well-parabolic (14)
     • Undefined angle constraints: square-well-parabolic (8)
     • Omega angle constraints: square-well-parabolic (6)
   • Dihedral angle restraints per residue
     • Chain_ID: A