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

--------10--------20--------30--------40--------50-----
AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD
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AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD

Chain assignments

Content subtype: combined_16087_2kcn.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 55, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50-----
     AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD
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     AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD
     

   • Total number of assignments
     • ¹H chemical shifts: 110
     • ¹³C chemical shifts: 63
     • ¹⁵N chemical shifts: 53
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	339	110	32.4
         13C chemical shifts	240	63	26.3
         15N chemical shifts	61	53	86.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	111	110	99.1
         13C chemical shifts	110	53	48.2
         15N chemical shifts	54	53	98.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	228	0	0.0
         13C chemical shifts	130	10	7.7
         15N chemical shifts	7	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	0	0.0
         13C chemical shifts	15	3	20.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	0	0.0
         13C chemical shifts	22	0	0.0

   • Redox state of CYS
     • A:7:CYS, CA: 50.542 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 88.3%, reduced 11.7%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:28:CYS, CA: 54.049 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 80.6%, reduced 19.4%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:36:CYS, CA: 49.49 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 88.7%, reduced 11.3%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:43:CYS, CA: 51.081 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 87.9%, reduced 12.1%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:54:CYS, CA: 53.462 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 82.9%, reduced 17.1%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 55, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50-----
     AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD
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     AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD
     

   • Total number of restraints: 828
     • Intra-residue restraints, i = j : 155
     • Sequential restraints, | i - j | = 1 : 268
       • Backbone-backbone: 94
       • Backbone-side chain: 148
       • Side chain-side chain: 26
     • Medium range restraints, 1 < | i - j | < 5 : 87
       • Backbone-backbone: 21
       • Backbone-side chain: 40
       • Side chain-side chain: 26
     • Long range restraints, | i - j | >= 5 : 318
   • Weight of restraints: 1.0 (828)
     • Intra-residue restraints, i = j : 1.0 (155)
     • Sequential restraints, | i - j | = 1 : 1.0 (268)
       • Backbone-backbone: 1.0 (94)
       • Backbone-side chain: 1.0 (148)
       • Side chain-side chain: 1.0 (26)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (87)
       • Backbone-backbone: 1.0 (21)
       • Backbone-side chain: 1.0 (40)
       • Side chain-side chain: 1.0 (26)
     • Long range restraints, | i - j | >= 5 : 1.0 (318)
   • Potential type of restraints: upper-bound-parabolic (828)
     • Intra-residue restraints, i = j : upper-bound-parabolic (155)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (268)
       • Backbone-backbone: upper-bound-parabolic (94)
       • Backbone-side chain: upper-bound-parabolic (148)
       • Side chain-side chain: upper-bound-parabolic (26)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (87)
       • Backbone-backbone: upper-bound-parabolic (21)
       • Backbone-side chain: upper-bound-parabolic (40)
       • Side chain-side chain: upper-bound-parabolic (26)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (318)
   • Range of distance target values: 2.4, 5.5 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A