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_11552_2mjr.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: 71
     • ¹³C chemical shifts: 36
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	74	71	95.9
         13C chemical shifts	56	36	64.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	19	90.5
         13C chemical shifts	20	9	45.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	53	52	98.1
         13C chemical shifts	36	27	75.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0
         13C chemical shifts	11	9	81.8

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0
         13C chemical shifts	5	0	0.0

   • Rotameric state of ILE , LEU, and VAL
     • A:3:LEU, CD1: 24.334 ppm, CD2: 24.592 ppm
       • Rotameric_state (pred. by CS): gauche+ 52.6%, trans 47.4%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:6:ILE, CD1: 13.109 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 66.0%, gauche- 30.7%
       • Rotameric_state (coordinates): trans
     • A:9:LEU, CD1: 23.557 ppm, CD2: 24.799 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.4%, trans 37.6%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:10:LEU, CD1: 24.281 ppm, CD2: 24.281 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, 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: 81.8%

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   • Total number of restraints: 230
     • Intra-residue restraints, i = j : 95
     • Sequential restraints, | i - j | = 1 : 48
       • Backbone-backbone: 6
       • Backbone-side chain: 34
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 87
       • Backbone-backbone: 23
       • Backbone-side chain: 40
       • Side chain-side chain: 24
   • Weight of restraints: 1.0 (230)
     • Intra-residue restraints, i = j : 1.0 (95)
     • Sequential restraints, | i - j | = 1 : 1.0 (48)
       • Backbone-backbone: 1.0 (6)
       • Backbone-side chain: 1.0 (34)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (87)
       • Backbone-backbone: 1.0 (23)
       • Backbone-side chain: 1.0 (40)
       • Side chain-side chain: 1.0 (24)
   • Potential type of restraints: square-well-parabolic (230)
     • Intra-residue restraints, i = j : square-well-parabolic (95)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (48)
       • Backbone-backbone: square-well-parabolic (6)
       • Backbone-side chain: square-well-parabolic (34)
       • Side chain-side chain: square-well-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (87)
       • Backbone-backbone: square-well-parabolic (23)
       • Backbone-side chain: square-well-parabolic (40)
       • Side chain-side chain: square-well-parabolic (24)
   • Range of distance target values: 1.69, 3.76 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
     • Chain_ID: C
       None
   • 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: 90.9%

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   • Total number of restraints: 16
     • Phi angle constraints: 8
     • Psi angle constraints: 8
   • Total number of restraints per polymer type: 16
     • Protein: 16
   • Weight of restraints: 1.0 (16)
     • Phi angle constraints: 1.0 (8)
     • Psi angle constraints: 1.0 (8)
   • Potential type of restraints: square-well-parabolic (16)
     • Phi angle constraints: square-well-parabolic (8)
     • Psi angle constraints: square-well-parabolic (8)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A