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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SAKDGDVEGPAGCKKYDVECDSGECCQKQYLWYKWRPLDCRCLKSGFFSSKCVCRDV
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SAKDGDVEGPAGCKKYDVECDSGECCQKQYLWYKWRPLDCRCLKSGFFSSKCVCRDV

Chain assignments

Content subtype: combined_19666_2mi5.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 100.0%

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     SAKDGDVEGPAGCKKYDVECDSGECCQKQYLWYKWRPLDCRCLKSGFFSSKCVCRDV
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     SAKDGDVEGPAGCKKYDVECDSGECCQKQYLWYKWRPLDCRCLKSGFFSSKCVCRDV
     

   • Total number of assignments
     • ¹H chemical shifts: 342
     • ¹³C chemical shifts: 245
     • ¹⁵N chemical shifts: 60
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	345	342	99.1
         13C chemical shifts	251	245	97.6
         15N chemical shifts	62	60	96.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	117	115	98.3
         13C chemical shifts	114	110	96.5
         15N chemical shifts	55	53	96.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	228	227	99.6
         13C chemical shifts	137	135	98.5
         15N chemical shifts	7	7	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	16	100.0
         13C chemical shifts	16	16	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	34	33	97.1
         13C chemical shifts	32	31	96.9
         15N chemical shifts	2	2	100.0

   • Redox state of CYS
     • A:13:CYS, CA: 55.412 ppm, CB: 40.858 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:20:CYS, CA: 53.849 ppm, CB: 45.604 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:25:CYS, CA: 56.417 ppm, CB: 40.007 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:26:CYS, CA: 55.441 ppm, CB: 38.977 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:40:CYS, CA: 56.149 ppm, CB: 38.887 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:42:CYS, CA: 55.531 ppm, CB: 44.384 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:52:CYS, CA: 55.786 ppm, CB: 47.5 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:54:CYS, CA: 55.432 ppm, CB: 40.268 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:10:PRO, CB: 32.312 ppm, CG: 27.345 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:37:PRO, CB: 32.149 ppm, CG: 27.813 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:7:VAL, CG1: 22.387 ppm, CG2: 17.855 ppm
       • Rotameric_state (pred. by CS): gauche+ 12.1%, trans 6.3%, gauche- 81.6%
       • Rotameric_state (coordinates): gauche-
     • A:18:VAL, CG1: 22.655 ppm, CG2: 21.259 ppm
       • Rotameric_state (pred. by CS): gauche+ 23.1%, trans 39.3%, gauche- 37.5%
       • Rotameric_state (coordinates): trans
     • A:31:LEU, CD1: 24.531 ppm, CD2: 23.594 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.6%, trans 59.4%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:38:LEU, CD1: 26.406 ppm, CD2: 23.125 ppm
       • Rotameric_state (pred. by CS): gauche+ 17.2%, trans 82.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:43:LEU, CD1: 25.072 ppm, CD2: 23.623 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.5%, trans 64.5%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:53:VAL, CG1: 21.935 ppm, CG2: 18.75 ppm
       • Rotameric_state (pred. by CS): gauche+ 20.4%, trans 11.4%, gauche- 68.1%
       • Rotameric_state (coordinates): gauche-
     • A:57:VAL, CG1: 19.844 ppm, CG2: 22.188 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.3%, trans 33.9%, gauche- 9.8%
       • 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 100.0%

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     SAKDGDVEGPAGCKKYDVECDSGECCQKQYLWYKWRPLDCRCLKSGFFSSKCVCRDV
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     SAKDGDVEGPAGCKKYDVECDSGECCQKQYLWYKWRPLDCRCLKSGFFSSKCVCRDV
     

   • Total number of restraints: 1179
     • Intra-residue restraints, i = j : 367
     • Sequential restraints, | i - j | = 1 : 310
       • Backbone-backbone: 79
       • Backbone-side chain: 210
       • Side chain-side chain: 21
     • Medium range restraints, 1 < | i - j | < 5 : 119
       • Backbone-backbone: 9
       • Backbone-side chain: 38
       • Side chain-side chain: 72
     • Long range restraints, | i - j | >= 5 : 383
   • Weight of restraints: 1.0 (1179)
     • Intra-residue restraints, i = j : 1.0 (367)
     • Sequential restraints, | i - j | = 1 : 1.0 (310)
       • Backbone-backbone: 1.0 (79)
       • Backbone-side chain: 1.0 (210)
       • Side chain-side chain: 1.0 (21)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (119)
       • Backbone-backbone: 1.0 (9)
       • Backbone-side chain: 1.0 (38)
       • Side chain-side chain: 1.0 (72)
     • Long range restraints, | i - j | >= 5 : 1.0 (383)
   • Potential type of restraints: upper-bound-parabolic (1179)
     • Intra-residue restraints, i = j : upper-bound-parabolic (367)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (310)
       • Backbone-backbone: upper-bound-parabolic (79)
       • Backbone-side chain: upper-bound-parabolic (210)
       • Side chain-side chain: upper-bound-parabolic (21)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (119)
       • Backbone-backbone: upper-bound-parabolic (9)
       • Backbone-side chain: upper-bound-parabolic (38)
       • Side chain-side chain: upper-bound-parabolic (72)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (383)
   • Range of distance target values: 2.59, 5.87 (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: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 98.2%

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     SAKDGDVEGPAGCKKYDVECDSGECCQKQYLWYKWRPLDCRCLKSGFFSSKCVCRDV
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     SAKDGDVEGPAGCKKY.VECDSGECCQKQYLWYKWRPLDCRCLKSGFFSSKCVCRDV
     

   • Total number of restraints: 90
     • Phi angle constraints: 44
     • Psi angle constraints: 46
   • Total number of restraints per polymer type: 90
     • Protein: 90
   • Weight of restraints: 1.0 (90)
     • Phi angle constraints: 1.0 (44)
     • Psi angle constraints: 1.0 (46)
   • Potential type of restraints: square-well-parabolic (90)
     • Phi angle constraints: square-well-parabolic (44)
     • Psi angle constraints: square-well-parabolic (46)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A