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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VGERCCKNGKRGCGRWCRDHSRCCX
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VGERCCKNGKRGCGRWCRDHSRCCX

Chain assignments

Content subtype: combined_18203_2lo9.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 96.0%

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     VGERCCKNGKRGCGRWCRDHSRCCX
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     VGERCCKNGKRGCGRWCRDHSRCC 
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   • Total number of assignments
     • ¹H chemical shifts: 141
     • ¹³C chemical shifts: 70
     • ¹⁵N chemical shifts: 30
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	144	141	97.9
         13C chemical shifts	94	70	74.5
         15N chemical shifts	32	30	93.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	52	51	98.1
         13C chemical shifts	48	24	50.0
         15N chemical shifts	25	23	92.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	92	90	97.8
         13C chemical shifts	46	46	100.0
         15N chemical shifts	7	7	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	2	100.0
         13C chemical shifts	2	2	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	7	7	100.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:5:CYS, CA: 56.003 ppm, CB: 39.191 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:6:CYS, CA: 56.808 ppm, CB: 42.915 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:13:CYS, CA: 56.393 ppm, CB: 43.53 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:17:CYS, CA: 59.097 ppm, CB: 38.378 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:23:CYS, CA: 56.75 ppm, CB: 44.086 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:24:CYS, CA: 55.445 ppm, CB: 41.605 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Tautomeric state of HIS
     • A:20:HIS, CG: None ppm, CD2: 119.865 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 77.8%, tau-tautomer 20.9%, pi-tautomer 1.4%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:1:VAL, CG1: 19.879 ppm, CG2: 20.266 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.2%, trans 19.1%, gauche- 24.7%
       • Rotameric_state (coordinates): gauche+
   • 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: 25, Sequence coverage: 96.0%

     --------10--------20-----
     VGERCCKNGKRGCGRWCRDHSRCCX
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     VGERCCKNGKRGCGRWCRDHSRCC 
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   • Total number of restraints: 532
     • Intra-residue restraints, i = j : 265
     • Sequential restraints, | i - j | = 1 : 133
       • Backbone-backbone: 48
       • Backbone-side chain: 70
       • Side chain-side chain: 15
     • Medium range restraints, 1 < | i - j | < 5 : 81
       • Backbone-backbone: 22
       • Backbone-side chain: 38
       • Side chain-side chain: 21
     • Long range restraints, | i - j | >= 5 : 53
   • Weight of restraints: 1.0 (532)
     • Intra-residue restraints, i = j : 1.0 (265)
     • Sequential restraints, | i - j | = 1 : 1.0 (133)
       • Backbone-backbone: 1.0 (48)
       • Backbone-side chain: 1.0 (70)
       • Side chain-side chain: 1.0 (15)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (81)
       • Backbone-backbone: 1.0 (22)
       • Backbone-side chain: 1.0 (38)
       • Side chain-side chain: 1.0 (21)
     • Long range restraints, | i - j | >= 5 : 1.0 (53)
   • Potential type of restraints: square-well-parabolic (532)
     • Intra-residue restraints, i = j : square-well-parabolic (265)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (133)
       • Backbone-backbone: square-well-parabolic (48)
       • Backbone-side chain: square-well-parabolic (70)
       • Side chain-side chain: square-well-parabolic (15)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (81)
       • Backbone-backbone: square-well-parabolic (22)
       • Backbone-side chain: square-well-parabolic (38)
       • Side chain-side chain: square-well-parabolic (21)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (53)
   • Range of distance target values: 1.2, 2.75 (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_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 88.0%

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     VGERCCKNGKRGCGRWCRDHSRCCX
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     .GERCCKNGKRGCGRWCRDHSRC  
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   • Total number of restraints: 34
     • Phi angle constraints: 16
     • Psi angle constraints: 16
     • Chi1 angle constraints: 2
   • Total number of restraints per polymer type: 34
     • Protein: 34
   • Weight of restraints: 1.0 (34)
     • Phi angle constraints: 1.0 (16)
     • Psi angle constraints: 1.0 (16)
     • Chi1 angle constraints: 1.0 (2)
   • Potential type of restraints: square-well-parabolic (34)
     • Phi angle constraints: square-well-parabolic (16)
     • Psi angle constraints: square-well-parabolic (16)
     • Chi1 angle constraints: square-well-parabolic (2)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A