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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XWCAEEGESCEVYPCCDGLICYPTFPEPICGV
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XWCAEEGESCEVYPCCDGLICYPTFPEPICGV

Chain assignments

Content subtype: combined_25653_2n3p.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 100.0%

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     XWCAEEGESCEVYPCCDGLICYPTFPEPICGV
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     XWCAEEGESCEVYPCCDGLICYPTFPEPICGV
     

   • Total number of assignments
     • ¹H chemical shifts: 176
     • ¹³C chemical shifts: 107
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	178	176	98.9
         13C chemical shifts	138	107	77.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	63	61	96.8
         13C chemical shifts	63	32	50.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	115	115	100.0
         13C chemical shifts	75	75	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	12	12	100.0
         13C chemical shifts	12	12	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	19	19	100.0
         13C chemical shifts	18	18	100.0

   • Redox state of CYS
     • A:3:CYS, CA: 52.524 ppm, CB: 43.609 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:10:CYS, CA: 53.695 ppm, CB: 45.676 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:15:CYS, CA: 54.229 ppm, CB: 39.173 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 52.994 ppm, CB: 40.662 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:21:CYS, CA: 53.258 ppm, CB: 38.612 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:30:CYS, CA: 54.566 ppm, CB: 40.404 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:14:PRO, CB: 31.595 ppm, CG: 26.312 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:23:PRO, CB: 27.705 ppm, CG: 26.999 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:26:PRO, CB: 33.648 ppm, CG: 24.162 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:28:PRO, CB: 32.209 ppm, CG: 26.117 ppm
       • Peptide_bond (pred. by CS): cis 0.6%, trans 99.4%
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:12:VAL, CG1: 20.839 ppm, CG2: 21.577 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.7%, trans 35.7%, gauche- 19.6%
       • Rotameric_state (coordinates): gauche+
     • A:19:LEU, CD1: 22.505 ppm, CD2: 25.648 ppm
       • Rotameric_state (pred. by CS): gauche+ 81.4%, trans 18.6%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:20:ILE, CD1: 17.439 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:29:ILE, CD1: 13.117 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 66.1%, gauche- 30.6%
       • Rotameric_state (coordinates): gauche-
     • A:32:VAL, CG1: 19.87 ppm, CG2: 21.547 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.5%, trans 28.8%, gauche- 13.8%
       • 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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 100.0%

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     XWCAEEGESCEVYPCCDGLICYPTFPEPICGV
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     XWCAEEGESCEVYPCCDGLICYPTFPEPICGV
     

   • Total number of restraints: 713
     • Intra-residue restraints, i = j : 121
     • Sequential restraints, | i - j | = 1 : 227
       • Backbone-backbone: 60
       • Backbone-side chain: 129
       • Side chain-side chain: 38
     • Medium range restraints, 1 < | i - j | < 5 : 97
       • Backbone-backbone: 14
       • Backbone-side chain: 49
       • Side chain-side chain: 34
     • Long range restraints, | i - j | >= 5 : 268
   • Weight of restraints: 1.0 (713)
     • Intra-residue restraints, i = j : 1.0 (121)
     • Sequential restraints, | i - j | = 1 : 1.0 (227)
       • Backbone-backbone: 1.0 (60)
       • Backbone-side chain: 1.0 (129)
       • Side chain-side chain: 1.0 (38)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (97)
       • Backbone-backbone: 1.0 (14)
       • Backbone-side chain: 1.0 (49)
       • Side chain-side chain: 1.0 (34)
     • Long range restraints, | i - j | >= 5 : 1.0 (268)
   • Potential type of restraints: square-well-parabolic (713)
     • Intra-residue restraints, i = j : square-well-parabolic (121)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (227)
       • Backbone-backbone: square-well-parabolic (60)
       • Backbone-side chain: square-well-parabolic (129)
       • Side chain-side chain: square-well-parabolic (38)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (97)
       • Backbone-backbone: square-well-parabolic (14)
       • Backbone-side chain: square-well-parabolic (49)
       • Side chain-side chain: square-well-parabolic (34)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (268)
   • Range of distance target values: 1.2, 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