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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EASVRYITYPAIDRGDHAVHCDKAHPNTCKKKQANPYRRGCGVLEGCHRETGPKPT
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EASVRYITYPAIDRGDHAVHCDKAHPNTCKKKQANPYRRGCGVLEGCHRETGPKPT

Chain assignments

Content subtype: combined_30565_6nu4.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50------
     EASVRYITYPAIDRGDHAVHCDKAHPNTCKKKQANPYRRGCGVLEGCHRETGPKPT
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     EASVRYITYPAIDRGDHAVHCDKAHPNTCKKKQANPYRRGCGVLEGCHRETGPKPT
     

   • Total number of assignments
     • ¹H chemical shifts: 265
     • ¹³C chemical shifts: 221
     • ¹⁵N chemical shifts: 50
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	330	265	80.3
         13C chemical shifts	241	221	91.7
         15N chemical shifts	59	50	84.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	112	108	96.4
         13C chemical shifts	112	112	100.0
         15N chemical shifts	51	50	98.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	218	157	72.0
         13C chemical shifts	129	109	84.5
         15N chemical shifts	8	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	21	100.0
         13C chemical shifts	21	21	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	0	0.0
         13C chemical shifts	20	0	0.0

   • Redox state of CYS
     • A:21:CYS, CA: 55.526 ppm, CB: 40.391 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:29:CYS, CA: 56.61 ppm, CB: 43.214 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:41:CYS, CA: 56.196 ppm, CB: 42.732 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:47:CYS, CA: 56.311 ppm, CB: 41.918 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:10:PRO, CB: 32.095 ppm, CG: 27.366 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:26:PRO, CB: 31.981 ppm, CG: 27.151 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:36:PRO, CB: 32.014 ppm, CG: 26.88 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:53:PRO, CB: 32.208 ppm, CG: 27.157 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:55:PRO, CB: 32.046 ppm, CG: 27.372 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:4:VAL, CG1: 20.456 ppm, CG2: 21.051 ppm
       • Rotameric_state (pred. by CS): gauche+ 49.9%, trans 28.2%, gauche- 21.9%
       • Rotameric_state (coordinates): gauche-
     • A:7:ILE, CD1: 12.808 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 60.8%, gauche- 36.2%
       • Rotameric_state (coordinates): trans
     • A:12:ILE, CD1: 13.063 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.2%, trans 65.2%, gauche- 31.6%
       • Rotameric_state (coordinates): trans
     • A:19:VAL, CG1: 20.743 ppm, CG2: 21.249 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.1%, trans 31.8%, gauche- 22.2%
       • Rotameric_state (coordinates): unspecified gauche+ 30.0%, trans 35.0%, gauche- 35.0%
     • A:43:VAL, CG1: 20.324 ppm, CG2: 21.282 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.7%, trans 29.6%, gauche- 18.7%
       • Rotameric_state (coordinates): gauche-
     • A:44:LEU, CD1: 23.283 ppm, CD2: 24.892 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.1%, trans 33.9%, 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_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50------
     EASVRYITYPAIDRGDHAVHCDKAHPNTCKKKQANPYRRGCGVLEGCHRETGPKPT
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     EASVRYITYPAIDRGDHAVHCDKAHPNTCKKKQANPYRRGCGVLEGCHRETGPKPT
     

   • Total number of restraints: 942
     • Intra-residue restraints, i = j : 526
     • Sequential restraints, | i - j | = 1 : 331
       • Backbone-backbone: 105
       • Backbone-side chain: 205
       • Side chain-side chain: 21
     • Medium range restraints, 1 < | i - j | < 5 : 69
       • Backbone-backbone: 19
       • Backbone-side chain: 35
       • Side chain-side chain: 15
     • Long range restraints, | i - j | >= 5 : 16
   • Weight of restraints: 1.0 (942)
     • Intra-residue restraints, i = j : 1.0 (526)
     • Sequential restraints, | i - j | = 1 : 1.0 (331)
       • Backbone-backbone: 1.0 (105)
       • Backbone-side chain: 1.0 (205)
       • Side chain-side chain: 1.0 (21)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (69)
       • Backbone-backbone: 1.0 (19)
       • Backbone-side chain: 1.0 (35)
       • Side chain-side chain: 1.0 (15)
     • Long range restraints, | i - j | >= 5 : 1.0 (16)
   • Potential type of restraints: square-well-parabolic (942)
     • Intra-residue restraints, i = j : square-well-parabolic (526)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (331)
       • Backbone-backbone: square-well-parabolic (105)
       • Backbone-side chain: square-well-parabolic (205)
       • Side chain-side chain: square-well-parabolic (21)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (69)
       • Backbone-backbone: square-well-parabolic (19)
       • Backbone-side chain: square-well-parabolic (35)
       • Side chain-side chain: square-well-parabolic (15)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (16)
   • Range of distance target values: 2.04, 4.82 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in 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: 56, Sequence coverage: 32.1%
   • Total number of restraints: 20
     • Phi angle constraints: 10
     • Psi angle constraints: 10
   • Total number of restraints per polymer type: 20
     • Protein: 20
   • Weight of restraints: 1.0 (20)
     • Phi angle constraints: 1.0 (10)
     • Psi angle constraints: 1.0 (10)
   • Potential type of restraints: square-well-parabolic (20)
     • Phi angle constraints: square-well-parabolic (10)
     • Psi angle constraints: square-well-parabolic (10)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue