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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CKQRRRYRGSEEECRKYAEELSRRTGCEVEVECET
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CKQRRRYRGSEEECRKYAEELSRRTGCEVEVECET

Chain assignments

Content subtype: combined_30067_5jhi.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 100.0%

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     CKQRRRYRGSEEECRKYAEELSRRTGCEVEVECET
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     CKQRRRYRGSEEECRKYAEELSRRTGCEVEVECET
     

   • Total number of assignments
     • ¹H chemical shifts: 200
     • ¹³C chemical shifts: 76
     • ¹⁵N chemical shifts: 41
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	219	200	91.3
         13C chemical shifts	150	76	50.7
         15N chemical shifts	43	41	95.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	72	69	95.8
         13C chemical shifts	70	29	41.4
         15N chemical shifts	35	34	97.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	147	131	89.1
         13C chemical shifts	80	47	58.8
         15N chemical shifts	8	7	87.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	9	100.0
         13C chemical shifts	9	9	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	8	0	0.0

   • Redox state of CYS
     • A:1:CYS, CA: 55.0 ppm, CB: 48.3 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: 59.0 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 32.5%, reduced 67.5%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:27:CYS, CA: 52.4 ppm, CB: 41.8 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:33:CYS, CA: 55.2 ppm, CB: 39.8 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:21:LEU, CD1: 24.2 ppm, CD2: 24.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:29:VAL, CG1: 20.8 ppm, CG2: 21.6 ppm
       • Rotameric_state (pred. by CS): gauche+ 45.2%, trans 35.7%, gauche- 19.1%
       • Rotameric_state (coordinates): gauche+
     • A:31:VAL, CG1: 22.2 ppm, CG2: 23.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.4%, trans 64.8%, gauche- 10.8%
       • 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: 35, Sequence coverage: 100.0%

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     CKQRRRYRGSEEECRKYAEELSRRTGCEVEVECET
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     CKQRRRYRGSEEECRKYAEELSRRTGCEVEVECET
     

   • Total number of restraints: 475
     • Intra-residue restraints, i = j : 161
     • Sequential restraints, | i - j | = 1 : 138
       • Backbone-backbone: 24
       • Backbone-side chain: 110
       • Side chain-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 75
       • Backbone-backbone: 11
       • Backbone-side chain: 46
       • Side chain-side chain: 18
     • Long range restraints, | i - j | >= 5 : 101
   • Weight of restraints: 1.0 (475)
     • Intra-residue restraints, i = j : 1.0 (161)
     • Sequential restraints, | i - j | = 1 : 1.0 (138)
       • Backbone-backbone: 1.0 (24)
       • Backbone-side chain: 1.0 (110)
       • Side chain-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (75)
       • Backbone-backbone: 1.0 (11)
       • Backbone-side chain: 1.0 (46)
       • Side chain-side chain: 1.0 (18)
     • Long range restraints, | i - j | >= 5 : 1.0 (101)
   • Potential type of restraints: square-well-parabolic (475)
     • Intra-residue restraints, i = j : square-well-parabolic (161)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (138)
       • Backbone-backbone: square-well-parabolic (24)
       • Backbone-side chain: square-well-parabolic (110)
       • Side chain-side chain: square-well-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (75)
       • Backbone-backbone: square-well-parabolic (11)
       • Backbone-side chain: square-well-parabolic (46)
       • Side chain-side chain: square-well-parabolic (18)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (101)
   • Range of distance target values: 2.28, 3.67 (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: DYANA/DIANA_distance_constraints_5
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 11.4%
     • Total number of restraints: 12
       • Long range restraints, | i - j | >= 5 : 8
       • Total disulfide bond restraints: 4
     • Weight of restraints: 1.0 (12)
       • Long range restraints, | i - j | >= 5 : 1.0 (8)
       • Total disulfide bond restraints: 1.0 (4)
     • Potential type of restraints: upper-bound-parabolic (12)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (8)
       • Total disulfide bond restraints: upper-bound-parabolic (4)
     • Range of distance target values: 2.0, 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: CNS/XPLOR_distance_constraints_3
       • Status: OK
       • Experiment type: hbond
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 71.4%

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         CKQRRRYRGSEEECRKYAEELSRRTGCEVEVECET
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         C.Q.R.Y.GSEEECRKYAEELSRRT..E.E.E.E 
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       • Total number of restraints: 40
         • Total hydrogen bond restraints: 40
           • O...H-x: 12
           • O...h-N: 12
           • Long range: 16
             • O...H-x: 8
             • O...h-N: 8
       • Weight of restraints: 1.0 (40)
         • Total hydrogen bond restraints: 1.0 (40)
           • O...H-x: 1.0 (12)
           • O...h-N: 1.0 (12)
           • Long range: 1.0 (16)
             • O...H-x: 1.0 (8)
             • O...h-N: 1.0 (8)
       • Potential type of restraints: square-well-parabolic (40)
         • Total hydrogen bond restraints: square-well-parabolic (40)
           • O...H-x: square-well-parabolic (12)
           • O...h-N: square-well-parabolic (12)
           • Long range: square-well-parabolic (16)
             • O...H-x: square-well-parabolic (8)
             • O...h-N: square-well-parabolic (8)
       • Range of distance target values: 1.9, 2.85 (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_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 94.3%

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     .KQRRRYRGSEEECRKYAEELSRRT.CEVEVECET
     

   • Total number of restraints: 54
     • Phi angle constraints: 27
     • Psi angle constraints: 27
   • Total number of restraints per polymer type: 54
     • Protein: 54
   • Weight of restraints: 1.0 (54)
     • Phi angle constraints: 1.0 (27)
     • Psi angle constraints: 1.0 (27)
   • Potential type of restraints: square-well-parabolic (54)
     • Phi angle constraints: square-well-parabolic (27)
     • Psi angle constraints: square-well-parabolic (27)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A