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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CPDPVYTCRPGQTCARGLHGYGC
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CPDPVYTCRPGQTCARGLHGYGC

Chain assignments

Content subtype: combined_30233_5ujh.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 23, Sequence coverage: 100.0%

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     CPDPVYTCRPGQTCARGLHGYGC
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     CPDPVYTCRPGQTCARGLHGYGC
     

   • Total number of assignments
     • ¹H chemical shifts: 123
     • ¹³C chemical shifts: 45
     • ¹⁵N chemical shifts: 22
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	124	123	99.2
         13C chemical shifts	93	45	48.4
         15N chemical shifts	23	22	95.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	47	46	97.9
         13C chemical shifts	46	15	32.6
         15N chemical shifts	20	19	95.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	77	77	100.0
         13C chemical shifts	47	30	63.8
         15N chemical shifts	3	3	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	7	100.0
         13C chemical shifts	7	7	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	10	0	0.0

   • Redox state of CYS
     • A:8:CYS, CA: 55.482 ppm, CB: 41.397 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: None ppm, CB: 41.991 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:23:CYS, CA: 56.631 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 62.1%, reduced 37.9%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:2:PRO, CB: 31.943 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 11.9%, trans 88.1%
       • Peptide_bond (coordinates): trans
     • A:4:PRO, CB: 32.028 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 13.7%, trans 86.3%
       • Peptide_bond (coordinates): trans
     • A:10:PRO, CB: 31.668 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 7.6%, trans 92.4%
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:5:VAL, CG1: 20.818 ppm, CG2: 21.306 ppm
       • Rotameric_state (pred. by CS): gauche+ 45.1%, trans 32.8%, gauche- 22.1%
       • Rotameric_state (coordinates): gauche-
     • A:18:LEU, CD1: 23.608 ppm, CD2: 24.931 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.2%, trans 36.8%, 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: DYANA/DIANA_distance_constraints_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 23, Sequence coverage: 100.0%

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     CPDPVYTCRPGQTCARGLHGYGC
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     CPDPVYTCRPGQTCARGLHGYGC
     

   • Total number of restraints: 313
     • Intra-residue restraints, i = j : 105
     • Sequential restraints, | i - j | = 1 : 159
       • Backbone-backbone: 39
       • Backbone-side chain: 84
       • Side chain-side chain: 36
     • Medium range restraints, 1 < | i - j | < 5 : 34
       • Backbone-backbone: 4
       • Backbone-side chain: 9
       • Side chain-side chain: 21
     • Long range restraints, | i - j | >= 5 : 15
   • Weight of restraints: 1.0 (313)
     • Intra-residue restraints, i = j : 1.0 (105)
     • Sequential restraints, | i - j | = 1 : 1.0 (159)
       • Backbone-backbone: 1.0 (39)
       • Backbone-side chain: 1.0 (84)
       • Side chain-side chain: 1.0 (36)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (34)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (9)
       • Side chain-side chain: 1.0 (21)
     • Long range restraints, | i - j | >= 5 : 1.0 (15)
   • Potential type of restraints: upper-bound-parabolic (313)
     • Intra-residue restraints, i = j : upper-bound-parabolic (105)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (159)
       • Backbone-backbone: upper-bound-parabolic (39)
       • Backbone-side chain: upper-bound-parabolic (84)
       • Side chain-side chain: upper-bound-parabolic (36)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (34)
       • Backbone-backbone: upper-bound-parabolic (4)
       • Backbone-side chain: upper-bound-parabolic (9)
       • Side chain-side chain: upper-bound-parabolic (21)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (15)
   • 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: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 23, Sequence coverage: 100.0%

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     CPDPVYTCRPGQTCARGLHGYGC
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     CPDPVYTCRPGQTCARGLHGYGC
     

   • Total number of restraints: 39
     • Phi angle constraints: 18
     • Psi angle constraints: 16
     • Chi1 angle constraints: 5
   • Total number of restraints per polymer type: 39
     • Protein: 39
   • Weight of restraints: 1.0 (39)
     • Phi angle constraints: 1.0 (18)
     • Psi angle constraints: 1.0 (16)
     • Chi1 angle constraints: 1.0 (5)
   • Potential type of restraints: square-well-parabolic (39)
     • Phi angle constraints: square-well-parabolic (18)
     • Psi angle constraints: square-well-parabolic (16)
     • Chi1 angle constraints: square-well-parabolic (5)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A