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--
XMNWTGLYTLLSRVNRHSTAIGR
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XMNWTGLYTLLSRVNRHSTAIGR
--------10--------20---

Chain assignments

Content subtype: combined_30123_5kk9.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--
     XMNWTGLYTLLSRVNRHSTAIGR
      ||||||||||||||||||||||
     .MNWTGLYTLLSRVNRHSTAIGR
     

   • Total number of assignments
     • ¹H chemical shifts: 113
     • ¹³C chemical shifts: 42
   • 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	7.155

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	134	112	83.6
         13C chemical shifts	102	42	41.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	47	43	91.5
         13C chemical shifts	44	22	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	87	69	79.3
         13C chemical shifts	58	20	34.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	14	87.5
         13C chemical shifts	16	1	6.2

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	12	9	75.0
         13C chemical shifts	11	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--
     XMNWTGLYTLLSRVNRHSTAIGR
      ||||||||||||||||||||||
     .MNWTGLYTLLSRVNRHSTAIGR
     

   • Total number of restraints: 326
     • Intra-residue restraints, i = j : 187
     • Sequential restraints, | i - j | = 1 : 88
       • Backbone-backbone: 28
       • Backbone-side chain: 45
       • Side chain-side chain: 15
     • Medium range restraints, 1 < | i - j | < 5 : 50
       • Backbone-backbone: 3
       • Backbone-side chain: 17
       • Side chain-side chain: 30
     • Long range restraints, | i - j | >= 5 : 1
   • Weight of restraints: 1.0 (326)
     • Intra-residue restraints, i = j : 1.0 (187)
     • Sequential restraints, | i - j | = 1 : 1.0 (88)
       • Backbone-backbone: 1.0 (28)
       • Backbone-side chain: 1.0 (45)
       • Side chain-side chain: 1.0 (15)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (50)
       • Backbone-backbone: 1.0 (3)
       • Backbone-side chain: 1.0 (17)
       • Side chain-side chain: 1.0 (30)
     • Long range restraints, | i - j | >= 5 : 1.0 (1)
   • Potential type of restraints: square-well-parabolic (326)
     • Intra-residue restraints, i = j : square-well-parabolic (187)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (88)
       • Backbone-backbone: square-well-parabolic (28)
       • Backbone-side chain: square-well-parabolic (45)
       • Side chain-side chain: square-well-parabolic (15)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (50)
       • Backbone-backbone: square-well-parabolic (3)
       • Backbone-side chain: square-well-parabolic (17)
       • Side chain-side chain: square-well-parabolic (30)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (1)
   • 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