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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ADDRCERMCQRYHDRREKKQCMKGCRYG
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ADDRCERMCQRYHDRREKKQCMKGCRYG

Chain assignments

Content subtype: combined_19124_2m6a.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 28, Sequence coverage: 100.0%

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     ADDRCERMCQRYHDRREKKQCMKGCRYG
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     ADDRCERMCQRYHDRREKKQCMKGCRYG
     

   • Total number of assignments
     • ¹H chemical shifts: 175
     • ¹³C chemical shifts: 76
     • ¹⁵N chemical shifts: 31
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	185	175	94.6
         13C chemical shifts	121	76	62.8
         15N chemical shifts	36	31	86.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	58	54	93.1
         13C chemical shifts	56	23	41.1
         15N chemical shifts	28	25	89.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	127	121	95.3
         13C chemical shifts	65	53	81.5
         15N chemical shifts	8	6	75.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	3	1	33.3
         13C chemical shifts	3	1	33.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	8	80.0
         13C chemical shifts	10	0	0.0

   • Redox state of CYS
     • A:5:CYS, CA: 56.737 ppm, CB: 36.976 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:9:CYS, CA: 53.529 ppm, CB: 37.987 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:21:CYS, CA: 59.017 ppm, CB: 36.741 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:25:CYS, CA: 56.48 ppm, CB: 40.435 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 28, Sequence coverage: 92.9%

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     ADDRCERMCQRYHDRREKKQCMKGCRYG
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     ADDRCERMCQRY..RREKKQCMKGCRYG
     

   • Total number of restraints: 385
     • Intra-residue restraints, i = j : 250
     • Sequential restraints, | i - j | = 1 : 83
       • Backbone-backbone: 35
       • Backbone-side chain: 48
     • Medium range restraints, 1 < | i - j | < 5 : 47
       • Backbone-backbone: 22
       • Backbone-side chain: 20
       • Side chain-side chain: 5
     • Long range restraints, | i - j | >= 5 : 5
   • Weight of restraints: 1.0 (385)
     • Intra-residue restraints, i = j : 1.0 (250)
     • Sequential restraints, | i - j | = 1 : 1.0 (83)
       • Backbone-backbone: 1.0 (35)
       • Backbone-side chain: 1.0 (48)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (47)
       • Backbone-backbone: 1.0 (22)
       • Backbone-side chain: 1.0 (20)
       • Side chain-side chain: 1.0 (5)
     • Long range restraints, | i - j | >= 5 : 1.0 (5)
   • Potential type of restraints: upper-bound-parabolic (385)
     • Intra-residue restraints, i = j : upper-bound-parabolic (250)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (83)
       • Backbone-backbone: upper-bound-parabolic (35)
       • Backbone-side chain: upper-bound-parabolic (48)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (47)
       • Backbone-backbone: upper-bound-parabolic (22)
       • Backbone-side chain: upper-bound-parabolic (20)
       • Side chain-side chain: upper-bound-parabolic (5)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (5)
   • Range of distance target values: 2.4, 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: Warning
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 28, Sequence coverage: 100.0%

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     ADDRCERMCQRYHDRREKKQCMKGCRYG
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     ADDRCERMCQRYHDRREKKQCMKGCRYG
     

   • Total number of restraints: 261
     • Chi1 angle constraints: 86
     • Chi3 angle constraints: 28
     • Psi angle constraints: 38
     • Phi angle constraints: 55
     • Chi2 angle constraints: 45
     • Chi4 angle constraints: 9
   • Total number of restraints per polymer type: 261
     • Protein: 261
   • Weight of restraints: 1.0 (261)
     • Chi1 angle constraints: 1.0 (86)
     • Chi3 angle constraints: 1.0 (28)
     • Psi angle constraints: 1.0 (38)
     • Phi angle constraints: 1.0 (55)
     • Chi2 angle constraints: 1.0 (45)
     • Chi4 angle constraints: 1.0 (9)
   • Potential type of restraints: square-well-parabolic (261)
     • Chi1 angle constraints: square-well-parabolic (86)
     • Chi3 angle constraints: square-well-parabolic (28)
     • Psi angle constraints: square-well-parabolic (38)
     • Phi angle constraints: square-well-parabolic (55)
     • Chi2 angle constraints: square-well-parabolic (45)
     • Chi4 angle constraints: square-well-parabolic (9)
   • Plot of Phi-Psi angle restraints
   • Plot of Chi1-Chi2 angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A