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): X vs Auth_asym_ID (model): X

Chain assignments

Content subtype: combined_16122_2kdr.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: X, Chain length: 28, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 143
     • ¹³C chemical shifts: 82
   • Completeness of assignments
     • Entity_assemble_ID: X
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	162	143	88.3
         13C chemical shifts	127	82	64.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	56	55	98.2
         13C chemical shifts	56	28	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	106	88	83.0
         13C chemical shifts	71	54	76.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	17	68.0
         13C chemical shifts	25	15	60.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	7	7	100.0

   • Tautomeric state of HIS
     • X:24:HIS, CG: None ppm, CD2: 120.78 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 86.3%, tau-tautomer 9.8%, pi-tautomer 3.9%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • X:7:VAL, CG1: 21.43 ppm, CG2: 22.9 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.2%, trans 54.1%, gauche- 11.7%
       • Rotameric_state (coordinates): trans
     • X:10:ILE, CD1: 13.55 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.6%, trans 73.6%, gauche- 22.7%
       • Rotameric_state (coordinates): trans
     • X:16:VAL, CG1: 21.56 ppm, CG2: 23.25 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.3%, trans 58.7%, gauche- 9.9%
       • Rotameric_state (coordinates): trans
     • X:27:ILE, CD1: 13.59 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.7%, trans 74.3%, gauche- 22.0%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: X

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: X, Chain length: 28, Sequence coverage: 100.0%

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   • Total number of restraints: 171
     • Sequential restraints, | i - j | = 1 : 94
       • Backbone-backbone: 44
       • Backbone-side chain: 50
     • Medium range restraints, 1 < | i - j | < 5 : 77
       • Backbone-backbone: 49
       • Backbone-side chain: 28
   • Weight of restraints: 1.0 (171)
     • Sequential restraints, | i - j | = 1 : 1.0 (94)
       • Backbone-backbone: 1.0 (44)
       • Backbone-side chain: 1.0 (50)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (77)
       • Backbone-backbone: 1.0 (49)
       • Backbone-side chain: 1.0 (28)
   • Potential type of restraints: square-well-parabolic (171)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (94)
       • Backbone-backbone: square-well-parabolic (44)
       • Backbone-side chain: square-well-parabolic (50)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (77)
       • Backbone-backbone: square-well-parabolic (49)
       • Backbone-side chain: square-well-parabolic (28)
   • Range of distance target values: 2.45, 4.85 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: X
   • Distance restraints on contact map
     • Chain_ID_1: X - Chain_ID_2: X

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: X, Chain length: 28, Sequence coverage: 96.4%

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   • Total number of restraints: 50
     • Phi angle constraints: 25
     • Psi angle constraints: 25
   • Total number of restraints per polymer type: 50
     • Protein: 50
   • Weight of restraints: 1.0 (50)
     • Phi angle constraints: 1.0 (25)
     • Psi angle constraints: 1.0 (25)
   • Potential type of restraints: square-well-parabolic (50)
     • Phi angle constraints: square-well-parabolic (25)
     • Psi angle constraints: square-well-parabolic (25)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: X