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--
XMDWGTLQTILGRVNKHSTSIGK
|||||||||||||||||||||||
XMDWGTLQTILGRVNKHSTSIGK
--------10--------20---

Chain assignments

Content subtype: combined_30120_5kjg.nef

Assigned chemical shifts

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

     0--------10--------20--
     XMDWGTLQTILGRVNKHSTSIGK
      ||||||||||||||||||||||
     .MDWGTLQTILGRVNKHSTSIGK
     

   • Total number of assignments
     • ¹H chemical shifts: 120
     • ¹³C chemical shifts: 41
   • 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	7.051
         16	HIS	HE2	7.898

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	134	116	86.6
         13C chemical shifts	100	41	41.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	48	45	93.8
         13C chemical shifts	44	22	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	86	71	82.6
         13C chemical shifts	56	19	33.9

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	13	86.7
         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--
     XMDWGTLQTILGRVNKHSTSIGK
      ||||||||||||||||||||||
     .MDWGTLQTILGRVNKHSTSIGK
     

   • Total number of restraints: 189
     • Intra-residue restraints, i = j : 113
     • Sequential restraints, | i - j | = 1 : 52
       • Backbone-backbone: 28
       • Backbone-side chain: 22
       • Side chain-side chain: 2
     • Medium range restraints, 1 < | i - j | < 5 : 20
       • Backbone-backbone: 4
       • Backbone-side chain: 9
       • Side chain-side chain: 7
     • Long range restraints, | i - j | >= 5 : 4
   • Weight of restraints: 1.0 (189)
     • Intra-residue restraints, i = j : 1.0 (113)
     • Sequential restraints, | i - j | = 1 : 1.0 (52)
       • Backbone-backbone: 1.0 (28)
       • Backbone-side chain: 1.0 (22)
       • Side chain-side chain: 1.0 (2)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (20)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (9)
       • Side chain-side chain: 1.0 (7)
     • Long range restraints, | i - j | >= 5 : 1.0 (4)
   • Potential type of restraints: square-well-parabolic (189)
     • Intra-residue restraints, i = j : square-well-parabolic (113)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (52)
       • Backbone-backbone: square-well-parabolic (28)
       • Backbone-side chain: square-well-parabolic (22)
       • Side chain-side chain: square-well-parabolic (2)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (20)
       • Backbone-backbone: square-well-parabolic (4)
       • Backbone-side chain: square-well-parabolic (9)
       • Side chain-side chain: square-well-parabolic (7)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (4)
   • Range of distance target values: 2.4, 3.65 (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