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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ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH
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ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH

Chain assignments

Content subtype: combined_25223_2mun.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 100.0%

     --------10--------20--------30--------40------
     ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH
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     ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH
     

   • Total number of assignments
     • ¹H chemical shifts: 270
     • ¹³C chemical shifts: 188
     • ¹⁵N chemical shifts: 49
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	276	270	97.8
         13C chemical shifts	199	188	94.5
         15N chemical shifts	53	49	92.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	94	93	98.9
         13C chemical shifts	92	90	97.8
         15N chemical shifts	46	45	97.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	182	177	97.3
         13C chemical shifts	107	98	91.6
         15N chemical shifts	7	4	57.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	15	100.0
         13C chemical shifts	15	15	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	20	100.0
         13C chemical shifts	20	12	60.0

   • Redox state of CYS
     • A:5:CYS, CA: 57.783 ppm, CB: 42.891 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:15:CYS, CA: 57.324 ppm, CB: 36.845 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:18:CYS, CA: 59.727 ppm, CB: 44.857 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:31:CYS, CA: 60.38 ppm, CB: 36.604 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:32:CYS, CA: 56.969 ppm, CB: 40.519 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:41:CYS, CA: 58.131 ppm, CB: 37.021 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Tautomeric state of HIS
     • A:46:HIS, CG: None ppm, CD2: 119.538 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 71.1%, tau-tautomer 27.9%, pi-tautomer 1.0%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:9:LEU, CD1: 23.76 ppm, CD2: 24.875 ppm
       • Rotameric_state (pred. by CS): gauche+ 61.1%, trans 38.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:13:ILE, CD1: 12.865 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 61.8%, gauche- 35.2%
       • Rotameric_state (coordinates): trans
     • A:22:VAL, CG1: 21.587 ppm, CG2: 20.556 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.7%, trans 27.9%, gauche- 38.4%
       • Rotameric_state (coordinates): trans
     • A:44:LEU, CD1: 24.721 ppm, CD2: 24.345 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.2%, trans 53.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:45:LEU, CD1: 25.933 ppm, CD2: 21.614 ppm
       • Rotameric_state (pred. by CS): gauche+ 6.8%, trans 93.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
   • 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_3
   • Status: Warning
   • Experiment type: undefined
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 13.0%
   • Total number of restraints: 18
     • Long range restraints, | i - j | >= 5 : 12
     • Total disulfide bond restraints: 6
   • Weight of restraints: 1.0 (18)
     • Long range restraints, | i - j | >= 5 : 1.0 (12)
     • Total disulfide bond restraints: 1.0 (6)
   • Potential type of restraints: upper-bound-parabolic (18)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (12)
     • Total disulfide bond restraints: upper-bound-parabolic (6)
   • Range of distance target values: 1.98, 3.1 (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
   • Saveframe: DYANA/DIANA_distance_constraints_4
     • Status: OK
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 100.0%

       --------10--------20--------30--------40------
       ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH
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       ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH
       

     • Total number of restraints: 1003
       • Intra-residue restraints, i = j : 310
       • Sequential restraints, | i - j | = 1 : 275
         • Backbone-backbone: 62
         • Backbone-side chain: 185
         • Side chain-side chain: 28
       • Medium range restraints, 1 < | i - j | < 5 : 259
         • Backbone-backbone: 82
         • Backbone-side chain: 125
         • Side chain-side chain: 52
       • Long range restraints, | i - j | >= 5 : 159
     • Weight of restraints: 1.0 (1003)
       • Intra-residue restraints, i = j : 1.0 (310)
       • Sequential restraints, | i - j | = 1 : 1.0 (275)
         • Backbone-backbone: 1.0 (62)
         • Backbone-side chain: 1.0 (185)
         • Side chain-side chain: 1.0 (28)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (259)
         • Backbone-backbone: 1.0 (82)
         • Backbone-side chain: 1.0 (125)
         • Side chain-side chain: 1.0 (52)
       • Long range restraints, | i - j | >= 5 : 1.0 (159)
     • Potential type of restraints: upper-bound-parabolic (1003)
       • Intra-residue restraints, i = j : upper-bound-parabolic (310)
       • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (275)
         • Backbone-backbone: upper-bound-parabolic (62)
         • Backbone-side chain: upper-bound-parabolic (185)
         • Side chain-side chain: upper-bound-parabolic (28)
       • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (259)
         • Backbone-backbone: upper-bound-parabolic (82)
         • Backbone-side chain: upper-bound-parabolic (125)
         • Side chain-side chain: upper-bound-parabolic (52)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (159)
     • Range of distance target values: 2.26, 5.5 (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: DYANA/DIANA_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 97.8%

     --------10--------20--------30--------40------
     ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLLH
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     ADNKCENSLRREIACGQCRDKVKTDGYFYECCTSDSTFKKCQDLL 
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   • Total number of restraints: 84
     • Phi angle constraints: 42
     • Psi angle constraints: 42
   • Total number of restraints per polymer type: 84
     • Protein: 84
   • Weight of restraints: 1.0 (84)
     • Phi angle constraints: 1.0 (42)
     • Psi angle constraints: 1.0 (42)
   • Potential type of restraints: square-well-parabolic (84)
     • Phi angle constraints: square-well-parabolic (42)
     • Psi angle constraints: square-well-parabolic (42)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A