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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CYIQNCPLG

Chain assignments

Content subtype: combined_19595_2mgo.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 9, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 52
     • ¹³C chemical shifts: 24
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	54	52	96.3
         13C chemical shifts	39	24	61.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	17	94.4
         13C chemical shifts	18	8	44.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	35	97.2
         13C chemical shifts	21	16	76.2

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	4	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	0	0.0

   • Redox state of CYS
     • A:1:CYS, CA: 55.013 ppm, CB: 42.319 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:6:CYS, CA: 54.068 ppm, CB: 40.983 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:7:PRO, CB: 32.01 ppm, CG: 27.37 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:3:ILE, CD1: 13.315 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 69.6%, gauche- 27.0%
       • Rotameric_state (coordinates): trans
     • A:8:LEU, CD1: 23.417 ppm, CD2: 24.851 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.3%, trans 35.7%, 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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 9, Sequence coverage: 100.0%

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   • Total number of restraints: 67
     • Intra-residue restraints, i = j : 23
     • Sequential restraints, | i - j | = 1 : 36
       • Backbone-backbone: 12
       • Backbone-side chain: 20
       • Side chain-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 4
       • Backbone-side chain: 2
       • Side chain-side chain: 2
     • Long range restraints, | i - j | >= 5 : 4
   • Weight of restraints: 1.0 (67)
     • Intra-residue restraints, i = j : 1.0 (23)
     • Sequential restraints, | i - j | = 1 : 1.0 (36)
       • Backbone-backbone: 1.0 (12)
       • Backbone-side chain: 1.0 (20)
       • Side chain-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (4)
       • Backbone-side chain: 1.0 (2)
       • Side chain-side chain: 1.0 (2)
     • Long range restraints, | i - j | >= 5 : 1.0 (4)
   • Potential type of restraints: square-well-parabolic (67)
     • Intra-residue restraints, i = j : square-well-parabolic (23)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (36)
       • Backbone-backbone: square-well-parabolic (12)
       • Backbone-side chain: square-well-parabolic (20)
       • Side chain-side chain: square-well-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (4)
       • Backbone-side chain: square-well-parabolic (2)
       • Side chain-side chain: square-well-parabolic (2)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (4)
   • Range of distance target values: 2.23, 5.16 (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: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 9, Sequence coverage: 88.9%

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   • Total number of restraints: 8
     • Phi angle constraints: 6
     • Psi angle constraints: 1
     • Chi1 angle constraints: 1
   • Total number of restraints per polymer type: 8
     • Protein: 8
   • Weight of restraints: 1.0 (8)
     • Phi angle constraints: 1.0 (6)
     • Psi angle constraints: 1.0 (1)
     • Chi1 angle constraints: 1.0 (1)
   • Potential type of restraints: square-well-parabolic (8)
     • Phi angle constraints: square-well-parabolic (6)
     • Psi angle constraints: square-well-parabolic (1)
     • Chi1 angle constraints: square-well-parabolic (1)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A