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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CAVTHEKCSDDYDCCGSLCCVGICAKTIAPCK
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CAVTHEKCSDDYDCCGSLCCVGICAKTIAPCK

Chain assignments

Content subtype: combined_30406_6cei.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 100.0%

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     CAVTHEKCSDDYDCCGSLCCVGICAKTIAPCK
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     CAVTHEKCSDDYDCCGSLCCVGICAKTIAPCK
     

   • Total number of assignments
     • ¹H chemical shifts: 144
     • ¹³C chemical shifts: 66
     • ¹⁵N chemical shifts: 29
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	163	144	88.3
         13C chemical shifts	127	66	52.0
         15N chemical shifts	31	29	93.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	65	64	98.5
         13C chemical shifts	64	31	48.4
         15N chemical shifts	31	29	93.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	98	80	81.6
         13C chemical shifts	63	35	55.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	13	86.7
         13C chemical shifts	15	3	20.0

       • 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:1:CYS, CA: 53.958 ppm, CB: 41.813 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:8:CYS, CA: 53.245 ppm, CB: 47.348 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: 53.865 ppm, CB: 40.637 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:15:CYS, CA: 53.956 ppm, CB: 40.185 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:19:CYS, CA: 52.746 ppm, CB: 43.897 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:20:CYS, CA: 55.625 ppm, CB: 41.118 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:24:CYS, CA: 55.897 ppm, CB: 39.449 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:31:CYS, CA: 55.629 ppm, CB: 49.049 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:30:PRO, CB: 32.802 ppm, CG: 27.068 ppm
       • Peptide_bond (pred. by CS): trans
       • 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: hbond
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 62.5%

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     CAVTHEKCSDDYDCCGSLCCVGICAKTIAPCK
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     .AV.HE.CSDDYDCC..LCCVGICA       
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   • Total number of restraints: 42
     • Medium range restraints, 1 < | i - j | < 5 : 24
     • Long range restraints, | i - j | >= 5 : 18
   • Weight of restraints: 1.0 (42)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (24)
     • Long range restraints, | i - j | >= 5 : 1.0 (18)
   • Potential type of restraints: square-well-parabolic (42)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (24)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (18)
   • Range of distance target values: 1.15, 2.15 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 100.0%

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     CAVTHEKCSDDYDCCGSLCCVGICAKTIAPCK
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     CAVTHEKCSDDYDCCGSLCCVGICAKTIAPCK
     

   • Total number of restraints: 55
     • Phi angle constraints: 22
     • Psi angle constraints: 19
     • Chi1 angle constraints: 14
   • Total number of restraints per polymer type: 55
     • Protein: 55
   • Weight of restraints: 1.0 (55)
     • Phi angle constraints: 1.0 (22)
     • Psi angle constraints: 1.0 (19)
     • Chi1 angle constraints: 1.0 (14)
   • Potential type of restraints: square-well-parabolic (55)
     • Phi angle constraints: square-well-parabolic (22)
     • Psi angle constraints: square-well-parabolic (19)
     • Chi1 angle constraints: square-well-parabolic (14)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A