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

0--------10--------20--
XMDWGTLQTILGGVNKHSTSIGK
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XMDWGTLQTILGGVNKHSTSIGK
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Chain assignments

Content subtype: combined_30119_5kj3.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 23, Sequence coverage: 95.7%

     0--------10--------20--
     XMDWGTLQTILGGVNKHSTSIGK
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     .MDWGTLQTILGGVNKHSTSIGK
     

   • Total number of assignments
     • ¹H chemical shifts: 109
     • ¹³C chemical shifts: 40
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         16	HIS	HD1	7.162

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	128	108	84.4
         13C chemical shifts	97	40	41.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	49	44	89.8
         13C chemical shifts	44	22	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	79	64	81.0
         13C chemical shifts	53	18	34.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	12	80.0
         13C chemical shifts	15	0	0.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	7	0	0.0

   • 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_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 23, Sequence coverage: 95.7%

     0--------10--------20--
     XMDWGTLQTILGGVNKHSTSIGK
      ||||||||||||||||||||||
     .MDWGTLQTILGGVNKHSTSIGK
     

   • Total number of restraints: 275
     • Intra-residue restraints, i = j : 109
     • Sequential restraints, | i - j | = 1 : 89
       • Backbone-backbone: 29
       • Backbone-side chain: 51
       • Side chain-side chain: 9
     • Medium range restraints, 1 < | i - j | < 5 : 72
       • Backbone-backbone: 4
       • Backbone-side chain: 35
       • Side chain-side chain: 33
     • Long range restraints, | i - j | >= 5 : 5
   • Weight of restraints: 1.0 (275)
     • Intra-residue restraints, i = j : 1.0 (109)
     • Sequential restraints, | i - j | = 1 : 1.0 (89)
       • Backbone-backbone: 1.0 (29)
       • Backbone-side chain: 1.0 (51)
       • Side chain-side chain: 1.0 (9)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (72)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (35)
       • Side chain-side chain: 1.0 (33)
     • Long range restraints, | i - j | >= 5 : 1.0 (5)
   • Potential type of restraints: square-well-parabolic (275)
     • Intra-residue restraints, i = j : square-well-parabolic (109)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (89)
       • Backbone-backbone: square-well-parabolic (29)
       • Backbone-side chain: square-well-parabolic (51)
       • Side chain-side chain: square-well-parabolic (9)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (72)
       • Backbone-backbone: square-well-parabolic (4)
       • Backbone-side chain: square-well-parabolic (35)
       • Side chain-side chain: square-well-parabolic (33)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (5)
   • Range of distance target values: 2.4, 4.15 (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