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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Chain assignments

Content subtype: combined_15267_2jq2.nef

Assigned chemical shifts

1. Saveframe: assignments_pw2
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 78
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         9	ARG	HH21	6.804

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	93	77	82.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	71	56	78.9

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	2	50.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	16	88.9

   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

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: 12, Sequence coverage: 100.0%

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   • Total number of restraints: 484
     • Intra-residue restraints, i = j : 311
     • Sequential restraints, | i - j | = 1 : 122
       • Backbone-backbone: 18
       • Backbone-side chain: 63
       • Side chain-side chain: 41
     • Medium range restraints, 1 < | i - j | < 5 : 51
       • Backbone-backbone: 15
       • Backbone-side chain: 19
       • Side chain-side chain: 17
   • Weight of restraints: 1.0 (484)
     • Intra-residue restraints, i = j : 1.0 (311)
     • Sequential restraints, | i - j | = 1 : 1.0 (122)
       • Backbone-backbone: 1.0 (18)
       • Backbone-side chain: 1.0 (63)
       • Side chain-side chain: 1.0 (41)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (51)
       • Backbone-backbone: 1.0 (15)
       • Backbone-side chain: 1.0 (19)
       • Side chain-side chain: 1.0 (17)
   • Potential type of restraints: square-well-parabolic (484)
     • Intra-residue restraints, i = j : square-well-parabolic (311)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (122)
       • Backbone-backbone: square-well-parabolic (18)
       • Backbone-side chain: square-well-parabolic (63)
       • Side chain-side chain: square-well-parabolic (41)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (51)
       • Backbone-backbone: square-well-parabolic (15)
       • Backbone-side chain: square-well-parabolic (19)
       • Side chain-side chain: square-well-parabolic (17)
   • Range of distance target values: 2.6, 3.4 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 50.0%

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   • Total number of restraints: 5
     • Phi angle constraints: 5
   • Total number of restraints per polymer type: 5
     • Protein: 5
   • Weight of restraints: 1.0 (5)
     • Phi angle constraints: 1.0 (5)
   • Potential type of restraints: square-well-parabolic (5)
     • Phi angle constraints: square-well-parabolic (5)
   • Dihedral angle restraints per residue
     • Chain_ID: A