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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GKQQESSQYIHCENCGRDVSANRLAAHLQRCLSRGARR
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GKQQESSQYIHCENCGRDVSANRLAAHLQRCLSRGARR

Chain assignments

Content subtype: combined_18191_2lo2.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 38, Sequence coverage: 100.0%

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     GKQQESSQYIHCENCGRDVSANRLAAHLQRCLSRGARR
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     GKQQESSQYIHCENCGRDVSANRLAAHLQRCLSRGARR
     

   • Total number of assignments
     • ¹³C chemical shifts: 144
     • ¹⁵N chemical shifts: 45
     • ¹H chemical shifts: 204
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         11	HIS	HD1	6.98
         11	HIS	HE2	6.98
         11	HIS	ND1	183.038
         11	HIS	NE2	178.476
         27	HIS	HD1	6.858
         27	HIS	ND1	217.387
         27	HIS	NE2	175.014

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	154	144	93.5
         15N chemical shifts	50	41	82.0
         1H chemical shifts	226	201	88.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	76	76	100.0
         15N chemical shifts	38	38	100.0
         1H chemical shifts	79	75	94.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	78	68	87.2
         15N chemical shifts	12	3	25.0
         1H chemical shifts	147	126	85.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	14	14	100.0
         1H chemical shifts	14	14	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	8	0	0.0
         1H chemical shifts	8	8	100.0

   • Redox state of CYS
     • A:12:CYS, CA: 59.0178 ppm, CB: 30.0324 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:15:CYS, CA: 57.767 ppm, CB: 32.8231 ppm
       • Redox_state (pred. by CS): oxidized 34.7%, reduced 65.3%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:31:CYS, CA: 62.2503 ppm, CB: 29.4645 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Tautomeric state of HIS
     • A:11:HIS, CG: None ppm, CD2: None ppm, ND1: 183.038 ppm, ND2: 178.476 ppm
       • Tautomeric_state (pred. by CS): biprotonated
       • Tautomeric_state (coordinates): biprotonated
     • A:27:HIS, CG: None ppm, CD2: None ppm, ND1: 217.387 ppm, ND2: 175.014 ppm
       • Tautomeric_state (pred. by CS): biprotonated
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:10:ILE, CD1: 13.2384 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 68.2%, gauche- 28.4%
       • Rotameric_state (coordinates): gauche+
     • A:19:VAL, CG1: 19.2812 ppm, CG2: 20.5786 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.9%, trans 18.3%, gauche- 16.8%
       • Rotameric_state (coordinates): trans
     • A:24:LEU, CD1: 25.3638 ppm, CD2: 25.7198 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.6%, trans 46.4%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:28:LEU, CD1: 22.2577 ppm, CD2: 23.6476 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.9%, trans 36.1%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:32:LEU, CD1: 22.5055 ppm, CD2: 25.415 ppm
       • Rotameric_state (pred. by CS): gauche+ 79.1%, trans 20.9%, gauche- 0.0%
       • 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_4
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 38, Sequence coverage: 97.4%

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     GKQQESSQYIHCENCGRDVSANRLAAHLQRCLSRGARR
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     .KQQESSQYIHCENCGRDVSANRLAAHLQRCLSRGARR
     

   • Total number of restraints: 1142
     • Intra-residue restraints, i = j : 516
     • Sequential restraints, | i - j | = 1 : 270
       • Backbone-backbone: 112
       • Backbone-side chain: 132
       • Side chain-side chain: 26
     • Medium range restraints, 1 < | i - j | < 5 : 205
       • Backbone-backbone: 65
       • Backbone-side chain: 82
       • Side chain-side chain: 58
     • Long range restraints, | i - j | >= 5 : 151
   • Weight of restraints: 1.0 (1142)
     • Intra-residue restraints, i = j : 1.0 (516)
     • Sequential restraints, | i - j | = 1 : 1.0 (270)
       • Backbone-backbone: 1.0 (112)
       • Backbone-side chain: 1.0 (132)
       • Side chain-side chain: 1.0 (26)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (205)
       • Backbone-backbone: 1.0 (65)
       • Backbone-side chain: 1.0 (82)
       • Side chain-side chain: 1.0 (58)
     • Long range restraints, | i - j | >= 5 : 1.0 (151)
   • Potential type of restraints: square-well-parabolic (1142)
     • Intra-residue restraints, i = j : square-well-parabolic (516)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (270)
       • Backbone-backbone: square-well-parabolic (112)
       • Backbone-side chain: square-well-parabolic (132)
       • Side chain-side chain: square-well-parabolic (26)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (205)
       • Backbone-backbone: square-well-parabolic (65)
       • Backbone-side chain: square-well-parabolic (82)
       • Side chain-side chain: square-well-parabolic (58)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (151)
   • Range of distance target values: 2.9, 4.4 (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
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: OK
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 38, Sequence coverage: 47.4%
     • Total number of restraints: 23
       • Intra-residue restraints, i = j : 1
       • Total hydrogen bond restraints: 22
         • O...H-x: 8
         • O...h-N: 8
         • Long range: 6
           • O...H-x: 3
           • O...h-N: 3
     • Weight of restraints: 1.0 (23)
       • Intra-residue restraints, i = j : 1.0 (1)
       • Total hydrogen bond restraints: 1.0 (22)
         • O...H-x: 1.0 (8)
         • O...h-N: 1.0 (8)
         • Long range: 1.0 (6)
           • O...H-x: 1.0 (3)
           • O...h-N: 1.0 (3)
     • Potential type of restraints: square-well-parabolic (23)
       • Intra-residue restraints, i = j : square-well-parabolic (1)
       • Total hydrogen bond restraints: square-well-parabolic (22)
         • O...H-x: square-well-parabolic (8)
         • O...h-N: square-well-parabolic (8)
         • Long range: square-well-parabolic (6)
           • O...H-x: square-well-parabolic (3)
           • O...h-N: square-well-parabolic (3)
     • Range of distance target values: 1.8, 4.4 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
       • Chain_ID: B
         None
     • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 38, Sequence coverage: 71.1%

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     GKQQESSQYIHCENCGRDVSANRLAAHLQRCLSRGARR
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     .......QYIHCENCGRDVSANRLAAHLQRCLSR    
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   • Total number of restraints: 44
     • Phi angle constraints: 22
     • Psi angle constraints: 22
   • Total number of restraints per polymer type: 44
     • Protein: 44
   • Weight of restraints: 1.0 (44)
     • Phi angle constraints: 1.0 (22)
     • Psi angle constraints: 1.0 (22)
   • Potential type of restraints: square-well-parabolic (44)
     • Phi angle constraints: square-well-parabolic (22)
     • Psi angle constraints: square-well-parabolic (22)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A