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

--------10-
GLLKRIKTLLX
|||||||||||
GLLKRIKTLLX

Chain assignments

Content subtype: combined_11551_2mjq.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%

     --------10-
     GLLKRIKTLLX
     |||||||||||
     GLLKRIKTLLX
     

   • Total number of assignments
     • ¹H chemical shifts: 68
     • 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	73	68	93.2
         13C chemical shifts	53	36	67.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	19	90.5
         13C chemical shifts	20	10	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	52	49	94.2
         13C chemical shifts	33	26	78.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0
         13C chemical shifts	11	6	54.5

       • Aromatic group atoms

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

   • Rotameric state of ILE , LEU, and VAL
     • A:3:LEU, CD1: 24.161 ppm, CD2: 24.718 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.6%, trans 44.4%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:6:ILE, CD1: 13.402 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 71.1%, gauche- 25.4%
       • Rotameric_state (coordinates): trans
     • A:10:LEU, CD1: 23.131 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 61.9%, trans 38.1%, 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: 90.9%

     --------10-
     GLLKRIKTLLX
     |||||||||| 
     GLLKRIKTLL 
     --------10 
     

   • Total number of restraints: 202
     • Intra-residue restraints, i = j : 149
     • Sequential restraints, | i - j | = 1 : 23
       • Backbone-backbone: 12
       • Backbone-side chain: 11
     • Medium range restraints, 1 < | i - j | < 5 : 30
       • Backbone-backbone: 20
       • Backbone-side chain: 10
   • Weight of restraints: 1.0 (202)
     • Intra-residue restraints, i = j : 1.0 (149)
     • Sequential restraints, | i - j | = 1 : 1.0 (23)
       • Backbone-backbone: 1.0 (12)
       • Backbone-side chain: 1.0 (11)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (30)
       • Backbone-backbone: 1.0 (20)
       • Backbone-side chain: 1.0 (10)
   • Potential type of restraints: square-well-parabolic (202)
     • Intra-residue restraints, i = j : square-well-parabolic (149)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (23)
       • Backbone-backbone: square-well-parabolic (12)
       • Backbone-side chain: square-well-parabolic (11)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (30)
       • Backbone-backbone: square-well-parabolic (20)
       • Backbone-side chain: square-well-parabolic (10)
   • Range of distance target values: 1.7, 4.3 (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: 72.7%

     --------10-
     GLLKRIKTLLX
      ||||||||  
     .LLKRIKTL  
     ---------  
     

   • Total number of restraints: 12
     • Phi angle constraints: 6
     • Psi angle constraints: 6
   • Total number of restraints per polymer type: 12
     • Protein: 12
   • Weight of restraints: 1.0 (12)
     • Phi angle constraints: 1.0 (6)
     • Psi angle constraints: 1.0 (6)
   • Potential type of restraints: square-well-parabolic (12)
     • Phi angle constraints: square-well-parabolic (6)
     • Psi angle constraints: square-well-parabolic (6)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A