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_15951_2k8j.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: X, Chain length: 29, Sequence coverage: 100.0%

     --------10--------20---------
     RLVPGAAYALYGVWPLLLLLLALPPRAYA
     |||||||||||||||||||||||||||||
     RLVPGAAYALYGVWPLLLLLLALPPRAYA
     

   • Total number of assignments
     • ¹H chemical shifts: 168
     • ¹³C chemical shifts: 86
   • Completeness of assignments
     • Entity_assemble_ID: X
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	177	168	94.9
         13C chemical shifts	145	86	59.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	56	54	96.4
         13C chemical shifts	58	27	46.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	121	114	94.2
         13C chemical shifts	87	59	67.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	28	28	100.0
         13C chemical shifts	28	10	35.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	18	100.0
         13C chemical shifts	17	17	100.0

   • Peptide bond of PRO
     • X:4:PRO, CB: 32.66 ppm, CG: 28.17 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • X:15:PRO, CB: 31.92 ppm, CG: 28.78 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • X:24:PRO, CB: 31.47 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 5.4%, trans 94.6%
       • Peptide_bond (coordinates): trans
     • X:25:PRO, CB: 32.51 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 29.1%, trans 70.9%
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • X:3:VAL, CG1: 20.6 ppm, CG2: 21.83 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.5%, trans 36.6%, gauche- 15.9%
       • Rotameric_state (coordinates): gauche-
     • X:13:VAL, CG1: 20.85 ppm, CG2: 21.56 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.6%, trans 35.6%, gauche- 19.8%
       • Rotameric_state (coordinates): gauche-
   • 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: 29, Sequence coverage: 100.0%

     --------10--------20---------
     RLVPGAAYALYGVWPLLLLLLALPPRAYA
     |||||||||||||||||||||||||||||
     RLVPGAAYALYGVWPLLLLLLALPPRAYA
     

   • Total number of restraints: 224
     • Sequential restraints, | i - j | = 1 : 132
       • Backbone-backbone: 40
       • Backbone-side chain: 64
       • Side chain-side chain: 28
     • Medium range restraints, 1 < | i - j | < 5 : 92
       • Backbone-backbone: 46
       • Backbone-side chain: 25
       • Side chain-side chain: 21
   • Weight of restraints: 1.0 (224)
     • Sequential restraints, | i - j | = 1 : 1.0 (132)
       • Backbone-backbone: 1.0 (40)
       • Backbone-side chain: 1.0 (64)
       • Side chain-side chain: 1.0 (28)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (92)
       • Backbone-backbone: 1.0 (46)
       • Backbone-side chain: 1.0 (25)
       • Side chain-side chain: 1.0 (21)
   • Potential type of restraints: square-well-parabolic (224)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (132)
       • Backbone-backbone: square-well-parabolic (40)
       • Backbone-side chain: square-well-parabolic (64)
       • Side chain-side chain: square-well-parabolic (28)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (92)
       • Backbone-backbone: square-well-parabolic (46)
       • Backbone-side chain: square-well-parabolic (25)
       • Side chain-side chain: square-well-parabolic (21)
   • Range of distance target values: 2.45, 5.15 (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