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-------
XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL
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XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL

Chain assignments

Content subtype: combined_18783_2lzx.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 100.0%

     --------10--------20--------30-------
     XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL
     |||||||||||||||||||||||||||||||||||||
     XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL
     

   • Total number of assignments
     • ¹H chemical shifts: 199
     • ¹³C chemical shifts: 118
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	200	198	99.0
         13C chemical shifts	154	118	76.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	76	74	97.4
         13C chemical shifts	73	37	50.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	124	124	100.0
         13C chemical shifts	81	81	100.0

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	22	100.0
         13C chemical shifts	22	22	100.0

   • Redox state of CYS
     • A:3:CYS, CA: 53.061 ppm, CB: 43.713 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:10:CYS, CA: 52.824 ppm, CB: 49.151 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:17:CYS, CA: 55.788 ppm, CB: 40.604 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:18:CYS, CA: 52.026 ppm, CB: 39.573 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:25:CYS, CA: 54.919 ppm, CB: 39.336 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:34:CYS, CA: 54.902 ppm, CB: 40.91 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:16:PRO, CB: 31.985 ppm, CG: 26.518 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:19:PRO, CB: 31.693 ppm, CG: 27.17 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:27:PRO, CB: 33.966 ppm, CG: 25.475 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:30:PRO, CB: 34.331 ppm, CG: 23.837 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
   • Rotameric state of ILE , LEU, and VAL
     • A:12:VAL, CG1: 19.447 ppm, CG2: 22.484 ppm
       • Rotameric_state (pred. by CS): gauche+ 60.0%, trans 32.9%, gauche- 7.1%
       • Rotameric_state (coordinates): gauche-
     • A:21:LEU, CD1: 20.253 ppm, CD2: 25.979 ppm
       • Rotameric_state (pred. by CS): gauche+ 89.3%, trans 10.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:23:LEU, CD1: 22.663 ppm, CD2: 27.265 ppm
       • Rotameric_state (pred. by CS): gauche+ 96.0%, trans 4.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:26:ILE, CD1: 11.66 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 40.9%, gauche- 57.1%
       • Rotameric_state (coordinates): gauche-
     • A:37:LEU, CD1: 21.882 ppm, CD2: 25.114 ppm
       • Rotameric_state (pred. by CS): gauche+ 82.3%, trans 17.7%, 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: 37, Sequence coverage: 100.0%

     --------10--------20--------30-------
     XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL
     |||||||||||||||||||||||||||||||||||||
     XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL
     

   • Total number of restraints: 749
     • Intra-residue restraints, i = j : 112
     • Sequential restraints, | i - j | = 1 : 235
       • Backbone-backbone: 74
       • Backbone-side chain: 131
       • Side chain-side chain: 30
     • Medium range restraints, 1 < | i - j | < 5 : 115
       • Backbone-backbone: 40
       • Backbone-side chain: 43
       • Side chain-side chain: 32
     • Long range restraints, | i - j | >= 5 : 287
   • Weight of restraints: 1.0 (749)
     • Intra-residue restraints, i = j : 1.0 (112)
     • Sequential restraints, | i - j | = 1 : 1.0 (235)
       • Backbone-backbone: 1.0 (74)
       • Backbone-side chain: 1.0 (131)
       • Side chain-side chain: 1.0 (30)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (115)
       • Backbone-backbone: 1.0 (40)
       • Backbone-side chain: 1.0 (43)
       • Side chain-side chain: 1.0 (32)
     • Long range restraints, | i - j | >= 5 : 1.0 (287)
   • Potential type of restraints: square-well-parabolic (749)
     • Intra-residue restraints, i = j : square-well-parabolic (112)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (235)
       • Backbone-backbone: square-well-parabolic (74)
       • Backbone-side chain: square-well-parabolic (131)
       • Side chain-side chain: square-well-parabolic (30)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (115)
       • Backbone-backbone: square-well-parabolic (40)
       • Backbone-side chain: square-well-parabolic (43)
       • Side chain-side chain: square-well-parabolic (32)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (287)
   • Range of distance target values: 1.28, 2.75 (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