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--------30--------40-------
KTCENLSDSFKGPCIPDGNCNKHCKEKEHLLSGRCRDDFRCWCTRNC
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KTCENLSDSFKGPCIPDGNCNKHCKEKEHLLSGRCRDDFRCWCTRNC

Chain assignments

Content subtype: combined_17923_2lj7.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 95.7%

     --------10--------20--------30--------40-------
     KTCENLSDSFKGPCIPDGNCNKHCKEKEHLLSGRCRDDFRCWCTRNC
     ||||||||||||| || ||||||||||||||||||||||||||||||
     KTCENLSDSFKGP.IP.GNCNKHCKEKEHLLSGRCRDDFRCWCTRNC
     

   • Total number of assignments
     • ¹H chemical shifts: 266
     • ¹³C chemical shifts: 54
     • ¹⁵N chemical shifts: 45
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         32	SER	HG	5.01

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	287	265	92.3
         13C chemical shifts	201	54	26.9
         15N chemical shifts	54	45	83.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	95	86	90.5
         13C chemical shifts	94	8	8.5
         15N chemical shifts	45	38	84.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	192	179	93.2
         13C chemical shifts	107	46	43.0
         15N chemical shifts	9	7	77.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	10	8	80.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	16	80.0
         13C chemical shifts	19	0	0.0
         15N chemical shifts	1	0	0.0

   • Redox state of CYS
     • A:43:CYS, CA: 49.049 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 88.6%, reduced 11.4%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:47:CYS, CA: None ppm, CB: 40.698 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: 22.106 ppm, CD2: 21.572 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.7%, trans 55.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:15:ILE, CD1: 10.772 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.3%, trans 25.5%, gauche- 73.2%
       • Rotameric_state (coordinates): trans
     • A:31:LEU, CD1: 22.911 ppm, CD2: 19.897 ppm
       • Rotameric_state (pred. by CS): gauche+ 19.9%, trans 80.1%, 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: DYANA/DIANA_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 93.6%

     --------10--------20--------30--------40-------
     KTCENLSDSFKGPCIPDGNCNKHCKEKEHLLSGRCRDDFRCWCTRNC
     ||||||||||||| || | ||||||||||||||||||||||||||||
     KTCENLSDSFKGP.IP.G.CNKHCKEKEHLLSGRCRDDFRCWCTRNC
     

   • Total number of restraints: 436
     • Intra-residue restraints, i = j : 202
     • Sequential restraints, | i - j | = 1 : 96
       • Backbone-backbone: 35
       • Backbone-side chain: 55
       • Side chain-side chain: 6
     • Medium range restraints, 1 < | i - j | < 5 : 30
       • Backbone-backbone: 7
       • Backbone-side chain: 16
       • Side chain-side chain: 7
     • Long range restraints, | i - j | >= 5 : 108
   • Weight of restraints: 1.0 (436)
     • Intra-residue restraints, i = j : 1.0 (202)
     • Sequential restraints, | i - j | = 1 : 1.0 (96)
       • Backbone-backbone: 1.0 (35)
       • Backbone-side chain: 1.0 (55)
       • Side chain-side chain: 1.0 (6)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (30)
       • Backbone-backbone: 1.0 (7)
       • Backbone-side chain: 1.0 (16)
       • Side chain-side chain: 1.0 (7)
     • Long range restraints, | i - j | >= 5 : 1.0 (108)
   • Potential type of restraints: upper-bound-parabolic (436)
     • Intra-residue restraints, i = j : upper-bound-parabolic (202)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (96)
       • Backbone-backbone: upper-bound-parabolic (35)
       • Backbone-side chain: upper-bound-parabolic (55)
       • Side chain-side chain: upper-bound-parabolic (6)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (30)
       • Backbone-backbone: upper-bound-parabolic (7)
       • Backbone-side chain: upper-bound-parabolic (16)
       • Side chain-side chain: upper-bound-parabolic (7)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (108)
   • Range of distance target values: 0.0, 6.0 (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