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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GVCCGVSFCYXC
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GVCCGVSFCYXC

Chain assignments

Content subtype: combined_19103_2m62.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%

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     GVCCGVSFCYXC
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     GVCCGVSFCYXC
     

   • Total number of assignments
     • ¹H chemical shifts: 58
     • ¹³C chemical shifts: 36
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	59	58	98.3
         13C chemical shifts	49	36	73.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	24	96.0
         13C chemical shifts	24	11	45.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	34	34	100.0
         13C chemical shifts	25	25	100.0

       • 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	9	9	100.0
         13C chemical shifts	9	9	100.0

   • Redox state of CYS
     • A:3:CYS, CA: 56.97 ppm, CB: 36.7 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:4:CYS, CA: 54.8 ppm, CB: 45.97 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:9:CYS, CA: 54.84 ppm, CB: 46.33 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:12:CYS, CA: 54.75 ppm, CB: 42.68 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:2:VAL, CG1: 19.08 ppm, CG2: 19.78 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.2%, trans 13.1%, gauche- 21.7%
       • Rotameric_state (coordinates): gauche+
     • A:6:VAL, CG1: 18.78 ppm, CG2: 19.15 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.1%, trans 9.5%, gauche- 24.4%
       • 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_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%

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     GVCCGVSFCYXC
     

   • Total number of restraints: 99
     • Intra-residue restraints, i = j : 49
     • Sequential restraints, | i - j | = 1 : 26
       • Backbone-backbone: 14
       • Backbone-side chain: 11
       • Side chain-side chain: 1
     • Medium range restraints, 1 < | i - j | < 5 : 7
       • Backbone-backbone: 1
       • Side chain-side chain: 6
     • Long range restraints, | i - j | >= 5 : 9
     • Total hydrogen bond restraints: 8
       • O...H-x: 2
       • O...h-N: 2
       • Long range: 4
         • O...H-x: 2
         • O...h-N: 2
   • Weight of restraints: 1.0 (99)
     • Intra-residue restraints, i = j : 1.0 (49)
     • Sequential restraints, | i - j | = 1 : 1.0 (26)
       • Backbone-backbone: 1.0 (14)
       • Backbone-side chain: 1.0 (11)
       • Side chain-side chain: 1.0 (1)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (7)
       • Backbone-backbone: 1.0 (1)
       • Side chain-side chain: 1.0 (6)
     • Long range restraints, | i - j | >= 5 : 1.0 (9)
     • Total hydrogen bond restraints: 1.0 (8)
       • O...H-x: 1.0 (2)
       • O...h-N: 1.0 (2)
       • Long range: 1.0 (4)
         • O...H-x: 1.0 (2)
         • O...h-N: 1.0 (2)
   • Potential type of restraints: upper-bound-parabolic (99)
     • Intra-residue restraints, i = j : upper-bound-parabolic (49)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (26)
       • Backbone-backbone: upper-bound-parabolic (14)
       • Backbone-side chain: upper-bound-parabolic (11)
       • Side chain-side chain: upper-bound-parabolic (1)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (7)
       • Backbone-backbone: upper-bound-parabolic (1)
       • Side chain-side chain: upper-bound-parabolic (6)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (9)
     • Total hydrogen bond restraints: upper-bound-parabolic (8)
       • O...H-x: upper-bound-parabolic (2)
       • O...h-N: upper-bound-parabolic (2)
       • Long range: upper-bound-parabolic (4)
         • O...H-x: upper-bound-parabolic (2)
         • O...h-N: upper-bound-parabolic (2)
   • Range of distance target values: 0.0, 6.5 (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
   • Saveframe: DYANA/DIANA_distance_constraints_3
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 33.3%
     • Total number of restraints: 6
       • Long range restraints, | i - j | >= 5 : 4
       • Total disulfide bond restraints: 2
         • S...S (too close!): 1
         • Long range: 1
           • S...S (too close!): 1
     • Weight of restraints: 1.0 (6)
       • Long range restraints, | i - j | >= 5 : 1.0 (4)
       • Total disulfide bond restraints: 1.0 (2)
         • S...S (too close!): 1.0 (1)
         • Long range: 1.0 (1)
           • S...S (too close!): 1.0 (1)
     • Potential type of restraints: upper-bound-parabolic (6)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (4)
       • Total disulfide bond restraints: upper-bound-parabolic (2)
         • S...S (too close!): upper-bound-parabolic (1)
         • Long range: upper-bound-parabolic (1)
           • S...S (too close!): upper-bound-parabolic (1)
     • Range of distance target values: 2.05, 3.05 (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: 12, Sequence coverage: 100.0%

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     GVCCGVSFCYXC
     

   • Total number of restraints: 29
     • Psi angle constraints: 10
     • Phi angle constraints: 10
     • Chi1 angle constraints: 9
   • Total number of restraints per polymer type: 29
     • Protein: 29
   • Weight of restraints: 1.0 (29)
     • Psi angle constraints: 1.0 (10)
     • Phi angle constraints: 1.0 (10)
     • Chi1 angle constraints: 1.0 (9)
   • Potential type of restraints: square-well-parabolic (29)
     • Psi angle constraints: square-well-parabolic (10)
     • Phi angle constraints: square-well-parabolic (10)
     • Chi1 angle constraints: square-well-parabolic (9)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A