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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XPTTTPLKX
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XPTTTPLKX

Chain assignments

Content subtype: combined_17868_2lhv.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 9, Sequence coverage: 77.8%

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   • Total number of assignments
     • ¹H chemical shifts: 43
     • ¹³C chemical shifts: 27
     • ¹⁵N chemical shifts: 5
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	47	43	91.5
         13C chemical shifts	36	27	75.0
         15N chemical shifts	6	5	83.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	12	92.3
         13C chemical shifts	14	7	50.0
         15N chemical shifts	6	5	83.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	34	31	91.2
         13C chemical shifts	22	20	90.9

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	5	83.3
         13C chemical shifts	6	5	83.3

       • Aromatic group atoms

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

   • Peptide bond of PRO
     • A:2:PRO, CB: 32.72 ppm, CG: 27.11 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:6:PRO, CB: 32.16 ppm, CG: 27.4 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:7:LEU, CD1: 23.56 ppm, CD2: 24.83 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.7%, trans 37.3%, 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

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: 9, Sequence coverage: 77.8%

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     .PTTTPLK 
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   • Total number of restraints: 72
     • Intra-residue restraints, i = j : 61
     • Sequential restraints, | i - j | = 1 : 11
       • Backbone-backbone: 7
       • Backbone-side chain: 4
   • Weight of restraints: 1.0 (72)
     • Intra-residue restraints, i = j : 1.0 (61)
     • Sequential restraints, | i - j | = 1 : 1.0 (11)
       • Backbone-backbone: 1.0 (7)
       • Backbone-side chain: 1.0 (4)
   • Potential type of restraints: square-well-parabolic (72)
     • Intra-residue restraints, i = j : square-well-parabolic (61)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (11)
       • Backbone-backbone: square-well-parabolic (7)
       • Backbone-side chain: square-well-parabolic (4)
   • Range of distance target values: 2.4, 3.7 (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