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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GTNECLDNNGGCSHVCNDLKIGYECLX
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GTNECLDNNGGCSHVCNDLKIGYECLX

Chain assignments

Content subtype: combined_19593_2mg9.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 27, Sequence coverage: 96.3%

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     GTNECLDNNGGCSHVCNDLKIGYECLX
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     GTNECLDNNGGCSHVCNDLKIGYECL 
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   • Total number of assignments
     • ¹H chemical shifts: 136
     • ¹³C chemical shifts: 62
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	139	136	97.8
         13C chemical shifts	100	62	62.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	56	55	98.2
         13C chemical shifts	52	24	46.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	83	81	97.6
         13C chemical shifts	48	38	79.2

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0
         13C chemical shifts	11	8	72.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0
         13C chemical shifts	6	0	0.0

   • Redox state of CYS
     • A:5:CYS, CA: 53.331 ppm, CB: 36.002 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:12:CYS, CA: 56.269 ppm, CB: 33.663 ppm
       • Redox_state (pred. by CS): oxidized 79.5%, reduced 20.5%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 55.676 ppm, CB: 38.073 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:25:CYS, CA: 51.053 ppm, CB: 38.286 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:6:LEU, CD1: 21.165 ppm, CD2: 25.193 ppm
       • Rotameric_state (pred. by CS): gauche+ 90.3%, trans 9.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:15:VAL, CG1: 21.076 ppm, CG2: 22.463 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.9%, trans 46.7%, gauche- 13.4%
       • Rotameric_state (coordinates): trans
     • A:19:LEU, CD1: 25.219 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 47.1%, trans 52.9%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:26:LEU, CD1: 22.731 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 64.6%, trans 35.4%, 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: CNS/XPLOR_distance_constraints_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 27, Sequence coverage: 92.6%

     --------10--------20-------
     GTNECLDNNGGCSHVCNDLKIGYECLX
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     .TNECLDNNGGCSHVCNDLKIGYECL 
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   • Total number of restraints: 285
     • Intra-residue restraints, i = j : 4
     • Sequential restraints, | i - j | = 1 : 116
       • Backbone-backbone: 40
       • Backbone-side chain: 68
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 76
       • Backbone-backbone: 13
       • Backbone-side chain: 29
       • Side chain-side chain: 34
     • Long range restraints, | i - j | >= 5 : 89
   • Weight of restraints: 1.0 (285)
     • Intra-residue restraints, i = j : 1.0 (4)
     • Sequential restraints, | i - j | = 1 : 1.0 (116)
       • Backbone-backbone: 1.0 (40)
       • Backbone-side chain: 1.0 (68)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (76)
       • Backbone-backbone: 1.0 (13)
       • Backbone-side chain: 1.0 (29)
       • Side chain-side chain: 1.0 (34)
     • Long range restraints, | i - j | >= 5 : 1.0 (89)
   • Potential type of restraints: square-well-parabolic (285)
     • Intra-residue restraints, i = j : square-well-parabolic (4)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (116)
       • Backbone-backbone: square-well-parabolic (40)
       • Backbone-side chain: square-well-parabolic (68)
       • Side chain-side chain: square-well-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (76)
       • Backbone-backbone: square-well-parabolic (13)
       • Backbone-side chain: square-well-parabolic (29)
       • Side chain-side chain: square-well-parabolic (34)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (89)
   • Range of distance target values: 1.2, 4.25 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • 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: 27, Sequence coverage: 85.2%

     --------10--------20-------
     GTNECLDNNGGCSHVCNDLKIGYECLX
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     GTNECLDNN..CSHVCNDLKI.YECL 
     --------10--------20------ 
     

   • Total number of restraints: 97
     • Phi angle constraints: 19
     • Chi1 angle constraints: 49
     • Psi angle constraints: 8
     • Chi2 angle constraints: 15
     • Chi3 angle constraints: 3
     • Chi4 angle constraints: 3
   • Total number of restraints per polymer type: 97
     • Protein: 97
   • Weight of restraints: 1.0 (97)
     • Phi angle constraints: 1.0 (19)
     • Chi1 angle constraints: 1.0 (49)
     • Psi angle constraints: 1.0 (8)
     • Chi2 angle constraints: 1.0 (15)
     • Chi3 angle constraints: 1.0 (3)
     • Chi4 angle constraints: 1.0 (3)
   • Potential type of restraints: square-well-parabolic (97)
     • Phi angle constraints: square-well-parabolic (19)
     • Chi1 angle constraints: square-well-parabolic (49)
     • Psi angle constraints: square-well-parabolic (8)
     • Chi2 angle constraints: square-well-parabolic (15)
     • Chi3 angle constraints: square-well-parabolic (3)
     • Chi4 angle constraints: square-well-parabolic (3)
   • Plot of Phi-Psi angle restraints
   • Plot of Chi1-Chi2 angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A