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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XSDAAVDTSSEITTKDLKEKKEVVEEAEN
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Chain assignments

Content subtype: combined_19901_2mnq.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 96.6%

     0--------10--------20--------
     XSDAAVDTSSEITTKDLKEKKEVVEEAEN
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   • Total number of assignments
     • ¹H chemical shifts: 145
     • ¹³C chemical shifts: 81
     • ¹⁵N chemical shifts: 29
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	158	145	91.8
         13C chemical shifts	119	81	68.1
         15N chemical shifts	29	29	100.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	57	56	98.2
         13C chemical shifts	56	28	50.0
         15N chemical shifts	28	28	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	101	89	88.1
         13C chemical shifts	63	53	84.1
         15N chemical shifts	1	1	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	13	76.5
         13C chemical shifts	17	13	76.5

       • Aromatic group atoms

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

   • Rotameric state of ILE , LEU, and VAL
     • A:5:VAL, CG1: 18.617 ppm, CG2: 18.915 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.9%, trans 8.3%, gauche- 24.8%
       • Rotameric_state (coordinates): trans
     • A:11:ILE, CD1: 14.983 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:16:LEU, CD1: 22.692 ppm, CD2: 22.692 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:22:VAL, CG1: 18.617 ppm, CG2: 18.915 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.9%, trans 8.3%, gauche- 24.8%
       • Rotameric_state (coordinates): gauche-
     • A:23:VAL, CG1: 18.617 ppm, CG2: 18.915 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.9%, trans 8.3%, gauche- 24.8%
       • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 96.6%

     0--------10--------20--------
     XSDAAVDTSSEITTKDLKEKKEVVEEAEN
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     .SDAAVDTSSEITTKDLKEKKEVVEEAEN
     

   • Total number of restraints: 125
     • Sequential restraints, | i - j | = 1 : 75
       • Backbone-backbone: 49
       • Backbone-side chain: 26
     • Medium range restraints, 1 < | i - j | < 5 : 50
       • Backbone-backbone: 27
       • Backbone-side chain: 23
   • Weight of restraints: 1.0 (125)
     • Sequential restraints, | i - j | = 1 : 1.0 (75)
       • Backbone-backbone: 1.0 (49)
       • Backbone-side chain: 1.0 (26)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (50)
       • Backbone-backbone: 1.0 (27)
       • Backbone-side chain: 1.0 (23)
   • Potential type of restraints: square-well-parabolic (125)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (75)
       • Backbone-backbone: square-well-parabolic (49)
       • Backbone-side chain: square-well-parabolic (26)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (50)
       • Backbone-backbone: square-well-parabolic (27)
       • Backbone-side chain: square-well-parabolic (23)
   • Range of distance target values: 2.3, 3.9 (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_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 93.1%

     0--------10--------20--------
     XSDAAVDTSSEITTKDLKEKKEVVEEAEN
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     .SDAAVDTSSE.TTKDLKEKKEVVEEAEN
     

   • Total number of restraints: 47
     • Phi angle constraints: 24
     • Psi angle constraints: 23
   • Total number of restraints per polymer type: 47
     • Protein: 47
   • Weight of restraints: 1.0 (47)
     • Phi angle constraints: 1.0 (24)
     • Psi angle constraints: 1.0 (23)
   • Potential type of restraints: square-well-parabolic (47)
     • Phi angle constraints: square-well-parabolic (24)
     • Psi angle constraints: square-well-parabolic (23)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A