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-------
XGCAFEGESCNVQFYPCCPGLGLTCIPGNPDGTCYYL
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XGCAFEGESCNVQFYPCCPGLGLTCIPGNPDGTCYYL

Chain assignments

Content subtype: combined_18300_2lqa.nef

Assigned chemical shifts

1. Saveframe: ABU8-1_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-------
     XGCAFEGESCNVQFYPCCPGLGLTCIPGNPDGTCYYL
     |||||||||||||||||||||||||||||||||||||
     XGCAFEGESCNVQFYPCCPGLGLTCIPGNPDGTCYYL
     

   • Total number of assignments
     • ¹H chemical shifts: 202
     • 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	202	201	99.5
         13C chemical shifts	154	118	76.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	76	75	98.7
         13C chemical shifts	73	37	50.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	126	126	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: 53.485 ppm, CB: 43.302 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:10:CYS, CA: 52.922 ppm, CB: 51.011 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:17:CYS, CA: 55.895 ppm, CB: 40.665 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:18:CYS, CA: 53.001 ppm, CB: 38.709 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:25:CYS, CA: 54.828 ppm, CB: 40.389 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:34:CYS, CA: 56.349 ppm, CB: 42.033 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:16:PRO, CB: 31.993 ppm, CG: 26.462 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:19:PRO, CB: 32.092 ppm, CG: 32.082 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:27:PRO, CB: 33.85 ppm, CG: 25.257 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:30:PRO, CB: 34.734 ppm, CG: 23.584 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
   • Rotameric state of ILE , LEU, and VAL
     • A:12:VAL, CG1: 21.998 ppm, CG2: 18.956 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.0%, trans 12.9%, gauche- 66.1%
       • Rotameric_state (coordinates): gauche-
     • A:21:LEU, CD1: 26.097 ppm, CD2: 22.097 ppm
       • Rotameric_state (pred. by CS): gauche+ 10.0%, trans 90.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:23:LEU, CD1: 26.364 ppm, CD2: 22.857 ppm
       • Rotameric_state (pred. by CS): gauche+ 14.9%, trans 85.1%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:26:ILE, CD1: 11.909 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.2%, trans 45.2%, gauche- 52.6%
       • Rotameric_state (coordinates): trans
     • A:37:LEU, CD1: 24.536 ppm, CD2: 23.569 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.3%, trans 59.7%, 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-------
     XGCAFEGESCNVQFYPCCPGLGLTCIPGNPDGTCYYL
     |||||||||||||||||||||||||||||||||||||
     XGCAFEGESCNVQFYPCCPGLGLTCIPGNPDGTCYYL
     

   • Total number of restraints: 643
     • Intra-residue restraints, i = j : 135
     • Sequential restraints, | i - j | = 1 : 180
       • Backbone-backbone: 56
       • Backbone-side chain: 106
       • Side chain-side chain: 18
     • Medium range restraints, 1 < | i - j | < 5 : 96
       • Backbone-backbone: 33
       • Backbone-side chain: 32
       • Side chain-side chain: 31
     • Long range restraints, | i - j | >= 5 : 232
   • Weight of restraints: 1.0 (643)
     • Intra-residue restraints, i = j : 1.0 (135)
     • Sequential restraints, | i - j | = 1 : 1.0 (180)
       • Backbone-backbone: 1.0 (56)
       • Backbone-side chain: 1.0 (106)
       • Side chain-side chain: 1.0 (18)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (96)
       • Backbone-backbone: 1.0 (33)
       • Backbone-side chain: 1.0 (32)
       • Side chain-side chain: 1.0 (31)
     • Long range restraints, | i - j | >= 5 : 1.0 (232)
   • Potential type of restraints: square-well-parabolic (643)
     • Intra-residue restraints, i = j : square-well-parabolic (135)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (180)
       • Backbone-backbone: square-well-parabolic (56)
       • Backbone-side chain: square-well-parabolic (106)
       • Side chain-side chain: square-well-parabolic (18)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (96)
       • Backbone-backbone: square-well-parabolic (33)
       • Backbone-side chain: square-well-parabolic (32)
       • Side chain-side chain: square-well-parabolic (31)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (232)
   • Range of distance target values: 1.35, 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