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_25465_2myz.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 91
     • ¹³C chemical shifts: 67
     • ¹⁵N chemical shifts: 19
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         3	CGU
         4	CGU
         7	CGU
         10	CGU
         14	CGU

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	72	66	91.7
         13C chemical shifts	50	48	96.0
         15N chemical shifts	17	14	82.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	23	92.0
         13C chemical shifts	24	22	91.7
         15N chemical shifts	13	11	84.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	47	43	91.5
         13C chemical shifts	26	26	100.0
         15N chemical shifts	4	3	75.0

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	3	60.0
         13C chemical shifts	5	5	100.0

   • Rotameric state of ILE , LEU, and VAL
     • A:5:LEU, CD1: 23.652 ppm, CD2: 24.873 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.2%, trans 37.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:15:LEU, CD1: 23.504 ppm, CD2: 24.775 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.7%, trans 37.3%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
   • 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: 18, Sequence coverage: 88.9%

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   • Total number of restraints: 178
     • Intra-residue restraints, i = j : 112
     • Sequential restraints, | i - j | = 1 : 34
       • Backbone-backbone: 11
       • Backbone-side chain: 21
       • Side chain-side chain: 2
     • Medium range restraints, 1 < | i - j | < 5 : 32
       • Backbone-backbone: 16
       • Backbone-side chain: 12
       • Side chain-side chain: 4
   • Weight of restraints: 1.0 (178)
     • Intra-residue restraints, i = j : 1.0 (112)
     • Sequential restraints, | i - j | = 1 : 1.0 (34)
       • Backbone-backbone: 1.0 (11)
       • Backbone-side chain: 1.0 (21)
       • Side chain-side chain: 1.0 (2)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (32)
       • Backbone-backbone: 1.0 (16)
       • Backbone-side chain: 1.0 (12)
       • Side chain-side chain: 1.0 (4)
   • Potential type of restraints: square-well-parabolic (178)
     • Intra-residue restraints, i = j : square-well-parabolic (112)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (34)
       • Backbone-backbone: square-well-parabolic (11)
       • Backbone-side chain: square-well-parabolic (21)
       • Side chain-side chain: square-well-parabolic (2)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (32)
       • Backbone-backbone: square-well-parabolic (16)
       • Backbone-side chain: square-well-parabolic (12)
       • Side chain-side chain: square-well-parabolic (4)
   • Range of distance target values: 2.4, 4.4 (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: 18, Sequence coverage: 94.4%

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   • Total number of restraints: 30
     • Phi angle constraints: 15
     • Psi angle constraints: 15
   • Total number of restraints per polymer type: 30
     • Protein: 30
   • Weight of restraints: 1.0 (30)
     • Phi angle constraints: 1.0 (15)
     • Psi angle constraints: 1.0 (15)
   • Potential type of restraints: square-well-parabolic (30)
     • Phi angle constraints: square-well-parabolic (15)
     • Psi angle constraints: square-well-parabolic (15)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A