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_30110_5ki0.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 89
     • ¹³C chemical shifts: 44
     • ¹⁵N chemical shifts: 18
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         18	LYS	HZ1	7.4166
         18	LYS	HZ2	7.4166
         18	LYS	HZ3	7.4166

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	94	86	91.5
         13C chemical shifts	72	44	61.1
         15N chemical shifts	20	18	90.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	44	41	93.2
         13C chemical shifts	38	19	50.0
         15N chemical shifts	19	18	94.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	50	45	90.0
         13C chemical shifts	34	25	73.5
         15N chemical shifts	1	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	10	9	90.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	2	50.0
         13C chemical shifts	4	2	50.0

   • Rotameric state of ILE , LEU, and VAL
     • A:3:ILE, CD1: 13.4663 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.6%, trans 72.2%, gauche- 24.2%
       • Rotameric_state (coordinates): trans
     • A:7:LEU, CD1: 23.874 ppm, CD2: 25.4605 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.9%, trans 34.1%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:10:VAL, CG1: 21.2051 ppm, CG2: 21.5299 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.0%, trans 37.4%, gauche- 22.6%
       • Rotameric_state (coordinates): gauche+
     • A:17:ILE, CD1: 13.2359 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 68.2%, gauche- 28.4%
       • Rotameric_state (coordinates): gauche+
   • 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_3
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 100.0%

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   • Total number of restraints: 160
     • Intra-residue restraints, i = j : 44
     • Sequential restraints, | i - j | = 1 : 86
       • Backbone-backbone: 31
       • Backbone-side chain: 43
       • Side chain-side chain: 12
     • Medium range restraints, 1 < | i - j | < 5 : 30
       • Backbone-backbone: 7
       • Backbone-side chain: 17
       • Side chain-side chain: 6
   • Weight of restraints: 1.0 (160)
     • Intra-residue restraints, i = j : 1.0 (44)
     • Sequential restraints, | i - j | = 1 : 1.0 (86)
       • Backbone-backbone: 1.0 (31)
       • Backbone-side chain: 1.0 (43)
       • Side chain-side chain: 1.0 (12)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (30)
       • Backbone-backbone: 1.0 (7)
       • Backbone-side chain: 1.0 (17)
       • Side chain-side chain: 1.0 (6)
   • Potential type of restraints: square-well-parabolic (160)
     • Intra-residue restraints, i = j : square-well-parabolic (44)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (86)
       • Backbone-backbone: square-well-parabolic (31)
       • Backbone-side chain: square-well-parabolic (43)
       • Side chain-side chain: square-well-parabolic (12)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (30)
       • Backbone-backbone: square-well-parabolic (7)
       • Backbone-side chain: square-well-parabolic (17)
       • Side chain-side chain: square-well-parabolic (6)
   • Range of distance target values: 2.35, 5.15 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 78.9%

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   • Total number of restraints: 18
     • Phi angle constraints: 9
     • Psi angle constraints: 9
   • Total number of restraints per polymer type: 18
     • Protein: 18
   • Weight of restraints: 1.0 (18)
     • Phi angle constraints: 1.0 (9)
     • Psi angle constraints: 1.0 (9)
   • Potential type of restraints: square-well-parabolic (18)
     • Phi angle constraints: square-well-parabolic (9)
     • Psi angle constraints: square-well-parabolic (9)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A