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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IRDECCSNPACRYNNXHVC
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IRDECCSNPACRYNNXHVC

Chain assignments

Content subtype: combined_30226_5ug5.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 100
     • ¹³C chemical shifts: 34
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         16	HYP	HD1	3.477

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	108	99	91.7
         13C chemical shifts	77	34	44.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	35	97.2
         13C chemical shifts	38	15	39.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	72	64	88.9
         13C chemical shifts	39	19	48.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	5	100.0
         13C chemical shifts	5	1	20.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	4	66.7
         13C chemical shifts	6	0	0.0

   • Redox state of CYS
     • A:5:CYS, CA: 58.193 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 43.2%, reduced 56.8%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:6:CYS, CA: 56.256 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 65.8%, reduced 34.2%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:9:PRO, CB: 32.221 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 18.8%, trans 81.2%
       • Peptide_bond (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: CNS/XPLOR_distance_constraints_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 100.0%

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   • Total number of restraints: 461
     • Intra-residue restraints, i = j : 319
     • Sequential restraints, | i - j | = 1 : 98
       • Backbone-backbone: 44
       • Backbone-side chain: 48
       • Side chain-side chain: 6
     • Medium range restraints, 1 < | i - j | < 5 : 36
       • Backbone-backbone: 10
       • Backbone-side chain: 14
       • Side chain-side chain: 12
     • Long range restraints, | i - j | >= 5 : 8
   • Weight of restraints: 1.0 (461)
     • Intra-residue restraints, i = j : 1.0 (319)
     • Sequential restraints, | i - j | = 1 : 1.0 (98)
       • Backbone-backbone: 1.0 (44)
       • Backbone-side chain: 1.0 (48)
       • Side chain-side chain: 1.0 (6)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (36)
       • Backbone-backbone: 1.0 (10)
       • Backbone-side chain: 1.0 (14)
       • Side chain-side chain: 1.0 (12)
     • Long range restraints, | i - j | >= 5 : 1.0 (8)
   • Potential type of restraints: square-well-parabolic (461)
     • Intra-residue restraints, i = j : square-well-parabolic (319)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (98)
       • Backbone-backbone: square-well-parabolic (44)
       • Backbone-side chain: square-well-parabolic (48)
       • Side chain-side chain: square-well-parabolic (6)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (36)
       • Backbone-backbone: square-well-parabolic (10)
       • Backbone-side chain: square-well-parabolic (14)
       • Side chain-side chain: square-well-parabolic (12)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
   • Range of distance target values: 1.24, 4.61 (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
   • Saveframe: CNS/XPLOR_distance_constraints_2
     • Status: Warning
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 26.3%
     • Total number of restraints: 3
       • Total hydrogen bond restraints: 3
         • O...H-x: 3
     • Weight of restraints: 1.0 (3)
       • Total hydrogen bond restraints: 1.0 (3)
         • O...H-x: 1.0 (3)
     • Potential type of restraints: square-well-parabolic (3)
       • Total hydrogen bond restraints: square-well-parabolic (3)
         • O...H-x: square-well-parabolic (3)
     • Range of distance target values: 2.21, 2.21 (Å)
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 73.7%

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     ..DECCSNPACRYNNX   
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   • Total number of restraints: 24
     • Phi angle constraints: 12
     • Psi angle constraints: 12
   • Total number of restraints per polymer type: 24
     • Protein: 24
   • Weight of restraints: 1.0 (24)
     • Phi angle constraints: 1.0 (12)
     • Psi angle constraints: 1.0 (12)
   • Potential type of restraints: square-well-parabolic (24)
     • Phi angle constraints: square-well-parabolic (12)
     • Psi angle constraints: square-well-parabolic (12)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A