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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GLLKKIKWLLX

Chain assignments

Content subtype: combined_11553_2mjs.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: 74
     • ¹³C chemical shifts: 42
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	80	74	92.5
         13C chemical shifts	58	42	72.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	19	90.5
         13C chemical shifts	20	8	40.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	59	55	93.2
         13C chemical shifts	38	34	89.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	9	90.0
         13C chemical shifts	10	9	90.0

       • Aromatic group atoms

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

   • Rotameric state of ILE , LEU, and VAL
     • A:2:LEU, CD1: 24.381 ppm, CD2: 24.621 ppm
       • Rotameric_state (pred. by CS): gauche+ 52.4%, trans 47.6%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:3:LEU, CD1: 24.394 ppm, CD2: 24.496 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.0%, trans 49.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:6:ILE, CD1: 13.347 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.1%, gauche- 26.4%
       • Rotameric_state (coordinates): trans
     • A:9:LEU, CD1: 25.083 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 48.0%, trans 52.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:10:LEU, CD1: 23.003 ppm, CD2: 25.988 ppm
       • Rotameric_state (pred. by CS): gauche+ 79.8%, trans 20.2%, 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: Warning
   • 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: 154
     • Intra-residue restraints, i = j : 104
     • Sequential restraints, | i - j | = 1 : 33
       • Backbone-backbone: 13
       • Backbone-side chain: 20
     • Medium range restraints, 1 < | i - j | < 5 : 17
       • Backbone-backbone: 9
       • Backbone-side chain: 8
   • Weight of restraints: 1.0 (154)
     • Intra-residue restraints, i = j : 1.0 (104)
     • Sequential restraints, | i - j | = 1 : 1.0 (33)
       • Backbone-backbone: 1.0 (13)
       • Backbone-side chain: 1.0 (20)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (17)
       • Backbone-backbone: 1.0 (9)
       • Backbone-side chain: 1.0 (8)
   • Potential type of restraints: square-well-parabolic (154)
     • Intra-residue restraints, i = j : square-well-parabolic (104)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (33)
       • Backbone-backbone: square-well-parabolic (13)
       • Backbone-side chain: square-well-parabolic (20)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (17)
       • Backbone-backbone: square-well-parabolic (9)
       • Backbone-side chain: square-well-parabolic (8)
   • Range of distance target values: 1.6, 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: 81.8%

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   • Total number of restraints: 14
     • Phi angle constraints: 7
     • Psi angle constraints: 7
   • Total number of restraints per polymer type: 14
     • Protein: 14
   • Weight of restraints: 1.0 (14)
     • Phi angle constraints: 1.0 (7)
     • Psi angle constraints: 1.0 (7)
   • Potential type of restraints: square-well-parabolic (14)
     • Phi angle constraints: square-well-parabolic (7)
     • Psi angle constraints: square-well-parabolic (7)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A