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--------50------
KFGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV
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KFGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV

Chain assignments

Content subtype: combined_26001_2nc2.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 98.2%

     --------10--------20--------30--------40--------50------
     KFGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .FGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV
     

   • Total number of assignments
     • ¹H chemical shifts: 296
     • ¹³C chemical shifts: 195
     • ¹⁵N chemical shifts: 58
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         54	THR	HG1	4.974

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	331	295	89.1
         13C chemical shifts	239	195	81.6
         15N chemical shifts	62	58	93.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	116	113	97.4
         13C chemical shifts	112	102	91.1
         15N chemical shifts	55	53	96.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	215	182	84.7
         13C chemical shifts	127	93	73.2
         15N chemical shifts	7	5	71.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	17	100.0
         13C chemical shifts	17	16	94.1

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	16	64.0
         13C chemical shifts	25	0	0.0

   • Redox state of CYS
     • A:6:CYS, CA: 53.015 ppm, CB: 42.825 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:13:CYS, CA: 53.595 ppm, CB: 43.035 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:26:CYS, CA: 58.84 ppm, CB: 42.965 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:34:CYS, CA: 56.178 ppm, CB: 38.187 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:41:CYS, CA: 53.209 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 83.7%, reduced 16.3%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:52:CYS, CA: 53.708 ppm, CB: 40.627 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:55:PRO, CB: 31.705 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 8.0%, trans 92.0%
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:8:LEU, CD1: 23.736 ppm, CD2: 23.736 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:16:LEU, CD1: None ppm, CD2: 24.298 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.2%, trans 58.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:23:VAL, CG1: 20.845 ppm, CG2: 20.845 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.3%, trans 28.3%, gauche- 27.5%
       • Rotameric_state (coordinates): trans
     • A:24:VAL, CG1: 20.903 ppm, CG2: 19.731 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.2%, trans 18.2%, gauche- 42.6%
       • Rotameric_state (coordinates): gauche-
     • A:50:VAL, CG1: 21.876 ppm, CG2: 21.876 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.6%, trans 45.0%, gauche- 23.3%
       • Rotameric_state (coordinates): trans
     • A:56:VAL, CG1: 21.36 ppm, CG2: 20.225 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.4%, trans 23.8%, gauche- 40.8%
       • 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: 56, Sequence coverage: 98.2%

     --------10--------20--------30--------40--------50------
     KFGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .FGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV
     

   • Total number of restraints: 1128
     • Intra-residue restraints, i = j : 217
     • Sequential restraints, | i - j | = 1 : 346
       • Backbone-backbone: 95
       • Backbone-side chain: 195
       • Side chain-side chain: 56
     • Medium range restraints, 1 < | i - j | < 5 : 133
       • Backbone-backbone: 28
       • Backbone-side chain: 74
       • Side chain-side chain: 31
     • Long range restraints, | i - j | >= 5 : 432
   • Weight of restraints: 1.0 (1128)
     • Intra-residue restraints, i = j : 1.0 (217)
     • Sequential restraints, | i - j | = 1 : 1.0 (346)
       • Backbone-backbone: 1.0 (95)
       • Backbone-side chain: 1.0 (195)
       • Side chain-side chain: 1.0 (56)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (133)
       • Backbone-backbone: 1.0 (28)
       • Backbone-side chain: 1.0 (74)
       • Side chain-side chain: 1.0 (31)
     • Long range restraints, | i - j | >= 5 : 1.0 (432)
   • Potential type of restraints: upper-bound-parabolic (1128)
     • Intra-residue restraints, i = j : upper-bound-parabolic (217)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (346)
       • Backbone-backbone: upper-bound-parabolic (95)
       • Backbone-side chain: upper-bound-parabolic (195)
       • Side chain-side chain: upper-bound-parabolic (56)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (133)
       • Backbone-backbone: upper-bound-parabolic (28)
       • Backbone-side chain: upper-bound-parabolic (74)
       • Side chain-side chain: upper-bound-parabolic (31)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (432)
   • Range of distance target values: 2.4, 5.5 (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: 56, Sequence coverage: 98.2%

     --------10--------20--------30--------40--------50------
     KFGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .FGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV
     

   • Total number of restraints: 95
     • Phi angle constraints: 47
     • Psi angle constraints: 48
   • Total number of restraints per polymer type: 95
     • Protein: 95
   • Weight of restraints: 1.0 (95)
     • Phi angle constraints: 1.0 (47)
     • Psi angle constraints: 1.0 (48)
   • Potential type of restraints: square-well-parabolic (95)
     • Phi angle constraints: square-well-parabolic (47)
     • Psi angle constraints: square-well-parabolic (48)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A