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

--------10--------20
CVWGGDCTDFLGCGTAWICV
||||||||||||||||||||
CVWGGDCTDFLGCGTAWICV

Chain assignments

Content subtype: combined_18405_2ls1.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 20, Sequence coverage: 100.0%

     --------10--------20
     CVWGGDCTDFLGCGTAWICV
     ||||||||||||||||||||
     CVWGGDCTDFLGCGTAWICV
     

   • Total number of assignments
     • ¹H chemical shifts: 97
     • ¹³C chemical shifts: 58
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	100	96	96.0
         13C chemical shifts	83	58	69.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	44	42	95.5
         13C chemical shifts	40	18	45.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	56	54	96.4
         13C chemical shifts	43	40	93.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0
         13C chemical shifts	11	11	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	15	88.2
         13C chemical shifts	15	13	86.7

   • Redox state of CYS
     • A:1:CYS, CA: None ppm, CB: 44.52 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:7:CYS, CA: 53.21 ppm, CB: 43.9 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:19:CYS, CA: 52.59 ppm, CB: 42.427 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: 16.66 ppm, CG2: 19.558 ppm
       • Rotameric_state (pred. by CS): gauche+ 87.8%, trans 5.3%, gauche- 6.9%
       • Rotameric_state (coordinates): gauche-
     • A:11:LEU, CD1: 22.42 ppm, CD2: 22.51 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.9%, trans 49.1%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:18:ILE, CD1: 10.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.3%, trans 26.0%, gauche- 72.7%
       • Rotameric_state (coordinates): trans
     • A:20:VAL, CG1: 17.88 ppm, CG2: 19.43 ppm
       • Rotameric_state (pred. by CS): gauche+ 77.9%, trans 8.0%, gauche- 14.2%
       • Rotameric_state (coordinates): unspecified gauche+ 35.0%, trans 30.0%, gauche- 35.0%
   • 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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 20, Sequence coverage: 100.0%

     --------10--------20
     CVWGGDCTDFLGCGTAWICV
     ||||||||||||||||||||
     CVWGGDCTDFLGCGTAWICV
     

   • Total number of restraints: 217
     • Intra-residue restraints, i = j : 82
     • Sequential restraints, | i - j | = 1 : 57
       • Backbone-backbone: 22
       • Backbone-side chain: 29
       • Side chain-side chain: 5
     • Medium range restraints, 1 < | i - j | < 5 : 19
       • Backbone-backbone: 3
       • Backbone-side chain: 12
       • Side chain-side chain: 4
     • Long range restraints, | i - j | >= 5 : 59
   • Weight of restraints: 1.0 (217)
     • Intra-residue restraints, i = j : 1.0 (82)
     • Sequential restraints, | i - j | = 1 : 1.0 (57)
       • Backbone-backbone: 1.0 (22)
       • Backbone-side chain: 1.0 (29)
       • Side chain-side chain: 1.0 (5)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (19)
       • Backbone-backbone: 1.0 (3)
       • Backbone-side chain: 1.0 (12)
       • Side chain-side chain: 1.0 (4)
     • Long range restraints, | i - j | >= 5 : 1.0 (59)
   • Potential type of restraints: square-well-parabolic (217)
     • Intra-residue restraints, i = j : square-well-parabolic (82)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (57)
       • Backbone-backbone: square-well-parabolic (22)
       • Backbone-side chain: square-well-parabolic (29)
       • Side chain-side chain: square-well-parabolic (5)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (19)
       • Backbone-backbone: square-well-parabolic (3)
       • Backbone-side chain: square-well-parabolic (12)
       • Side chain-side chain: square-well-parabolic (4)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (59)
   • Range of distance target values: 2.05, 4.5 (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: CNS/XPLOR_distance_constraints_3
     • Status: Warning
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 20, Sequence coverage: 55.0%

       --------10--------20
       CVWGGDCTDFLGCGTAWICV
       ||    ||| |  |||||  
       CV....CTD.L..GTAWI  
       --------10--------  
       

     • Total number of restraints: 17
       • Intra-residue restraints, i = j : 4
       • Sequential restraints, | i - j | = 1 : 3
         • Backbone-backbone: 1
         • Side chain-side chain: 2
       • Medium range restraints, 1 < | i - j | < 5 : 1
         • Backbone-backbone: 1
       • Long range restraints, | i - j | >= 5 : 9
     • Weight of restraints: 1.0 (17)
       • Intra-residue restraints, i = j : 1.0 (4)
       • Sequential restraints, | i - j | = 1 : 1.0 (3)
         • Backbone-backbone: 1.0 (1)
         • Side chain-side chain: 1.0 (2)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (1)
         • Backbone-backbone: 1.0 (1)
       • Long range restraints, | i - j | >= 5 : 1.0 (9)
     • Potential type of restraints: square-well-parabolic (17)
       • Intra-residue restraints, i = j : square-well-parabolic (4)
       • Sequential restraints, | i - j | = 1 : square-well-parabolic (3)
         • Backbone-backbone: square-well-parabolic (1)
         • Side chain-side chain: square-well-parabolic (2)
       • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (1)
         • Backbone-backbone: square-well-parabolic (1)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (9)
     • Range of distance target values: 2.25, 3.6 (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: 20, Sequence coverage: 80.0%

     --------10--------20
     CVWGGDCTDFLGCGTAWICV
     ||| ||||||   |||||||
     CVW.GDCTDF...GTAWICV
     

   • Total number of restraints: 12
     • Phi angle constraints: 12
   • Total number of restraints per polymer type: 12
     • Protein: 12
   • Weight of restraints: 1.0 (12)
     • Phi angle constraints: 1.0 (12)
   • Potential type of restraints: square-well-parabolic (12)
     • Phi angle constraints: square-well-parabolic (12)
   • Dihedral angle restraints per residue
     • Chain_ID: A