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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CPDPVYTCRPGQTCCRGLHGYGCC
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CPDPVYTCRPGQTCCRGLHGYGCC

Chain assignments

Content subtype: combined_30232_5ujg.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 24, Sequence coverage: 91.7%

     --------10--------20----
     CPDPVYTCRPGQTCCRGLHGYGCC
       ||||||||||||||||||||||
     ..DPVYTCRPGQTCCRGLHGYGCC
     

   • Total number of assignments
     • ¹H chemical shifts: 115
     • ¹³C chemical shifts: 32
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	129	115	89.1
         13C chemical shifts	96	32	33.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	49	46	93.9
         13C chemical shifts	48	13	27.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	80	69	86.3
         13C chemical shifts	48	19	39.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0
         13C chemical shifts	6	6	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:14:CYS, CA: 53.952 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 81.0%, reduced 19.0%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:23:CYS, CA: 52.179 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 86.3%, reduced 13.7%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:5:VAL, CG1: 18.215 ppm, CG2: 18.215 ppm
       • Rotameric_state (pred. by CS): gauche+ 67.5%, trans 5.6%, gauche- 27.0%
       • Rotameric_state (coordinates): trans
     • A:18:LEU, CD1: 21.776 ppm, CD2: 21.776 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, 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: 24, Sequence coverage: 91.7%

     --------10--------20----
     CPDPVYTCRPGQTCCRGLHGYGCC
       ||||||||||||||||||||||
     ..DPVYTCRPGQTCCRGLHGYGCC
     

   • Total number of restraints: 147
     • Intra-residue restraints, i = j : 67
     • Sequential restraints, | i - j | = 1 : 67
       • Backbone-backbone: 20
       • Backbone-side chain: 37
       • Side chain-side chain: 10
     • Medium range restraints, 1 < | i - j | < 5 : 3
       • Backbone-backbone: 1
       • Backbone-side chain: 2
     • Long range restraints, | i - j | >= 5 : 10
   • Weight of restraints: 1.0 (147)
     • Intra-residue restraints, i = j : 1.0 (67)
     • Sequential restraints, | i - j | = 1 : 1.0 (67)
       • Backbone-backbone: 1.0 (20)
       • Backbone-side chain: 1.0 (37)
       • Side chain-side chain: 1.0 (10)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (3)
       • Backbone-backbone: 1.0 (1)
       • Backbone-side chain: 1.0 (2)
     • Long range restraints, | i - j | >= 5 : 1.0 (10)
   • Potential type of restraints: upper-bound-parabolic (147)
     • Intra-residue restraints, i = j : upper-bound-parabolic (67)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (67)
       • Backbone-backbone: upper-bound-parabolic (20)
       • Backbone-side chain: upper-bound-parabolic (37)
       • Side chain-side chain: upper-bound-parabolic (10)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (3)
       • Backbone-backbone: upper-bound-parabolic (1)
       • Backbone-side chain: upper-bound-parabolic (2)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (10)
   • Range of distance target values: 2.68, 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
   • Saveframe: DYANA/DIANA_distance_constraints_2
     • Status: Warning
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 24, Sequence coverage: 25.0%
     • Total number of restraints: 8
       • Total hydrogen bond restraints: 8
         • O...H-x: 1
         • O...h-N: 1
         • Long range: 6
           • O...H-x: 3
           • O...h-N: 3
     • Weight of restraints: 1.0 (8)
       • Total hydrogen bond restraints: 1.0 (8)
         • O...H-x: 1.0 (1)
         • O...h-N: 1.0 (1)
         • Long range: 1.0 (6)
           • O...H-x: 1.0 (3)
           • O...h-N: 1.0 (3)
     • Potential type of restraints: upper-bound-parabolic (8)
       • Total hydrogen bond restraints: upper-bound-parabolic (8)
         • O...H-x: upper-bound-parabolic (1)
         • O...h-N: upper-bound-parabolic (1)
         • Long range: upper-bound-parabolic (6)
           • O...H-x: upper-bound-parabolic (3)
           • O...h-N: upper-bound-parabolic (3)
     • Range of distance target values: 2.2, 3.2 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 24, Sequence coverage: 95.8%

     --------10--------20----
     CPDPVYTCRPGQTCCRGLHGYGCC
      |||||||||||||||||||||||
     .PDPVYTCRPGQTCCRGLHGYGCC
     

   • Total number of restraints: 35
     • Phi angle constraints: 19
     • Psi angle constraints: 11
     • Chi1 angle constraints: 5
   • Total number of restraints per polymer type: 35
     • Protein: 35
   • Weight of restraints: 1.0 (35)
     • Phi angle constraints: 1.0 (19)
     • Psi angle constraints: 1.0 (11)
     • Chi1 angle constraints: 1.0 (5)
   • Potential type of restraints: square-well-parabolic (35)
     • Phi angle constraints: square-well-parabolic (19)
     • Psi angle constraints: square-well-parabolic (11)
     • Chi1 angle constraints: square-well-parabolic (5)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A