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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QTNWQKLEVFWAKHMWNFISGIQYLAGLST
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Chain assignments

Content subtype: combined_15559_2jxf.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 192
     • ¹³C chemical shifts: 106
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         6	LYS	HZ1	7.62
         6	LYS	HZ2	7.62
         6	LYS	HZ3	7.62
         13	LYS	HZ1	7.58
         13	LYS	HZ2	7.58
         13	LYS	HZ3	7.58

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	199	185	93.0
         13C chemical shifts	150	106	70.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	62	61	98.4
         13C chemical shifts	60	18	30.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	137	124	90.5
         13C chemical shifts	90	88	97.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	17	100.0
         13C chemical shifts	17	17	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	34	31	91.2
         13C chemical shifts	31	31	100.0

   • Tautomeric state of HIS
     • A:14:HIS, CG: None ppm, CD2: 119.8 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 76.6%, tau-tautomer 22.1%, pi-tautomer 1.3%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:7:LEU, CD1: 23.44 ppm, CD2: 24.37 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.3%, trans 40.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:9:VAL, CG1: 20.82 ppm, CG2: 22.22 ppm
       • Rotameric_state (pred. by CS): gauche+ 43.8%, trans 42.2%, gauche- 14.0%
       • Rotameric_state (coordinates): trans
     • A:19:ILE, CD1: 12.09 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.4%, trans 48.3%, gauche- 49.3%
       • Rotameric_state (coordinates): gauche+
     • A:22:ILE, CD1: 11.43 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.8%, trans 36.9%, gauche- 61.3%
       • Rotameric_state (coordinates): trans
     • A:25:LEU, CD1: 22.49 ppm, CD2: 23.85 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.6%, trans 36.4%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:28:LEU, CD1: 22.45 ppm, CD2: 24.77 ppm
       • Rotameric_state (pred. by CS): gauche+ 73.2%, trans 26.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

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: 30, Sequence coverage: 100.0%

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   • Total number of restraints: 314
     • Sequential restraints, | i - j | = 1 : 148
       • Backbone-backbone: 52
       • Backbone-side chain: 81
       • Side chain-side chain: 15
     • Medium range restraints, 1 < | i - j | < 5 : 166
       • Backbone-backbone: 74
       • Backbone-side chain: 55
       • Side chain-side chain: 37
   • Weight of restraints: 1.0 (314)
     • Sequential restraints, | i - j | = 1 : 1.0 (148)
       • Backbone-backbone: 1.0 (52)
       • Backbone-side chain: 1.0 (81)
       • Side chain-side chain: 1.0 (15)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (166)
       • Backbone-backbone: 1.0 (74)
       • Backbone-side chain: 1.0 (55)
       • Side chain-side chain: 1.0 (37)
   • Potential type of restraints: square-well-parabolic (314)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (148)
       • Backbone-backbone: square-well-parabolic (52)
       • Backbone-side chain: square-well-parabolic (81)
       • Side chain-side chain: square-well-parabolic (15)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (166)
       • Backbone-backbone: square-well-parabolic (74)
       • Backbone-side chain: square-well-parabolic (55)
       • Side chain-side chain: square-well-parabolic (37)
   • Range of distance target values: 2.45, 5.7 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A