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-
GYCATKGIKCNDIHCCSGLKCDSKRKVCVKG
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GYCATKGIKCNDIHCCSGLKCDSKRKVCVKG

Chain assignments

Content subtype: combined_34212_6f61.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 100.0%

     --------10--------20--------30-
     GYCATKGIKCNDIHCCSGLKCDSKRKVCVKG
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     GYCATKGIKCNDIHCCSGLKCDSKRKVCVKG
     

   • Total number of assignments
     • ¹H chemical shifts: 189
     • ¹³C 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)
         6	LYS	HZ1	7.574
         6	LYS	HZ2	7.574
         6	LYS	HZ3	7.574
         9	LYS	HZ1	7.473
         9	LYS	HZ2	7.473
         9	LYS	HZ3	7.473
         20	LYS	HZ1	7.521
         20	LYS	HZ2	7.521
         20	LYS	HZ3	7.521
         24	LYS	HZ1	7.488
         24	LYS	HZ2	7.488
         24	LYS	HZ3	7.488
         26	LYS	HZ1	7.481
         26	LYS	HZ2	7.481
         26	LYS	HZ3	7.481

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	179	174	97.2
         13C chemical shifts	129	78	60.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	66	65	98.5
         13C chemical shifts	62	26	41.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	113	109	96.5
         13C chemical shifts	67	52	77.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	12	12	100.0
         13C chemical shifts	12	12	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0
         13C chemical shifts	6	0	0.0

   • Redox state of CYS
     • A:3:CYS, CA: None ppm, CB: 40.945 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:10:CYS, CA: 52.016 ppm, CB: 40.806 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:15:CYS, CA: 53.043 ppm, CB: 37.855 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 51.284 ppm, CB: 37.411 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:21:CYS, CA: None ppm, CB: 35.683 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:28:CYS, CA: 53.337 ppm, CB: 37.939 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:8:ILE, CD1: 6.785 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): gauche-
     • A:13:ILE, CD1: 10.903 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.4%, trans 27.8%, gauche- 70.9%
       • Rotameric_state (coordinates): trans
     • A:19:LEU, CD1: 20.21 ppm, CD2: 24.182 ppm
       • Rotameric_state (pred. by CS): gauche+ 89.7%, trans 10.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:27:VAL, CG1: 15.629 ppm, CG2: 18.627 ppm
       • Rotameric_state (pred. by CS): gauche+ 91.7%, trans 2.5%, gauche- 5.8%
       • Rotameric_state (coordinates): gauche-
     • A:29:VAL, CG1: 15.829 ppm, CG2: 18.665 ppm
       • Rotameric_state (pred. by CS): gauche+ 90.8%, trans 2.8%, gauche- 6.4%
       • 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 100.0%

     --------10--------20--------30-
     GYCATKGIKCNDIHCCSGLKCDSKRKVCVKG
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     GYCATKGIKCNDIHCCSGLKCDSKRKVCVKG
     

   • Total number of restraints: 330
     • Intra-residue restraints, i = j : 149
     • Sequential restraints, | i - j | = 1 : 97
       • Backbone-backbone: 42
       • Backbone-side chain: 55
     • Medium range restraints, 1 < | i - j | < 5 : 30
       • Backbone-backbone: 5
       • Backbone-side chain: 15
       • Side chain-side chain: 10
     • Long range restraints, | i - j | >= 5 : 54
   • Weight of restraints: 1.0 (330)
     • Intra-residue restraints, i = j : 1.0 (149)
     • Sequential restraints, | i - j | = 1 : 1.0 (97)
       • Backbone-backbone: 1.0 (42)
       • Backbone-side chain: 1.0 (55)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (30)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (15)
       • Side chain-side chain: 1.0 (10)
     • Long range restraints, | i - j | >= 5 : 1.0 (54)
   • Potential type of restraints: upper-bound-parabolic (330)
     • Intra-residue restraints, i = j : upper-bound-parabolic (149)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (97)
       • Backbone-backbone: upper-bound-parabolic (42)
       • Backbone-side chain: upper-bound-parabolic (55)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (30)
       • Backbone-backbone: upper-bound-parabolic (5)
       • Backbone-side chain: upper-bound-parabolic (15)
       • Side chain-side chain: upper-bound-parabolic (10)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (54)
   • Range of distance target values: 2.54, 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