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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CPGEGEECDVEFNPCCPPLTCIPGDPYGICYII
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CPGEGEECDVEFNPCCPPLTCIPGDPYGICYII

Chain assignments

Content subtype: combined_25598_2n2g.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%

     --------10--------20--------30---
     CPGEGEECDVEFNPCCPPLTCIPGDPYGICYII
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     CPGEGEECDVEFNPCCPPLTCIPGDPYGICYII
     

   • Total number of assignments
     • ¹H chemical shifts: 184
     • ¹³C chemical shifts: 96
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	185	184	99.5
         13C chemical shifts	142	96	67.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	64	63	98.4
         13C chemical shifts	66	33	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	121	121	100.0
         13C chemical shifts	76	63	82.9

       • 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	13	13	100.0
         13C chemical shifts	13	0	0.0

   • Redox state of CYS
     • A:1:CYS, CA: 49.336 ppm, CB: 38.76 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:8:CYS, CA: 50.716 ppm, CB: 48.652 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:15:CYS, CA: 53.245 ppm, CB: 40.022 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 49.737 ppm, CB: 35.241 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:21:CYS, CA: 52.354 ppm, CB: 37.262 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:30:CYS, CA: 52.79 ppm, CB: 39.006 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:2:PRO, CB: 30.24 ppm, CG: 25.403 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:14:PRO, CB: 29.402 ppm, CG: 24.126 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:17:PRO, CB: 28.075 ppm, CG: 25.114 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:18:PRO, CB: 28.734 ppm, CG: 21.458 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:23:PRO, CB: 31.468 ppm, CG: 22.696 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:26:PRO, CB: 31.683 ppm, CG: 20.478 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
   • Rotameric state of ILE , LEU, and VAL
     • A:10:VAL, CG1: 17.067 ppm, CG2: 19.381 ppm
       • Rotameric_state (pred. by CS): gauche+ 84.8%, trans 5.8%, gauche- 9.4%
       • Rotameric_state (coordinates): gauche-
     • A:19:LEU, CD1: 22.247 ppm, CD2: 23.209 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.6%, trans 40.4%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:22:ILE, CD1: 9.41 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.1%, trans 1.9%, gauche- 98.0%
       • Rotameric_state (coordinates): trans
     • A:29:ILE, CD1: 9.204 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): gauche-
     • A:32:ILE, CD1: 10.563 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.1%, trans 21.9%, gauche- 77.0%
       • Rotameric_state (coordinates): gauche+
     • A:33:ILE, CD1: 10.649 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.2%, trans 23.4%, gauche- 75.5%
       • 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: 33, Sequence coverage: 100.0%

     --------10--------20--------30---
     CPGEGEECDVEFNPCCPPLTCIPGDPYGICYII
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     CPGEGEECDVEFNPCCPPLTCIPGDPYGICYII
     

   • Total number of restraints: 665
     • Intra-residue restraints, i = j : 140
     • Sequential restraints, | i - j | = 1 : 206
       • Backbone-backbone: 52
       • Backbone-side chain: 117
       • Side chain-side chain: 37
     • Medium range restraints, 1 < | i - j | < 5 : 81
       • Backbone-backbone: 28
       • Backbone-side chain: 35
       • Side chain-side chain: 18
     • Long range restraints, | i - j | >= 5 : 238
   • Weight of restraints: 1.0 (665)
     • Intra-residue restraints, i = j : 1.0 (140)
     • Sequential restraints, | i - j | = 1 : 1.0 (206)
       • Backbone-backbone: 1.0 (52)
       • Backbone-side chain: 1.0 (117)
       • Side chain-side chain: 1.0 (37)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (81)
       • Backbone-backbone: 1.0 (28)
       • Backbone-side chain: 1.0 (35)
       • Side chain-side chain: 1.0 (18)
     • Long range restraints, | i - j | >= 5 : 1.0 (238)
   • Potential type of restraints: square-well-parabolic (665)
     • Intra-residue restraints, i = j : square-well-parabolic (140)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (206)
       • Backbone-backbone: square-well-parabolic (52)
       • Backbone-side chain: square-well-parabolic (117)
       • Side chain-side chain: square-well-parabolic (37)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (81)
       • Backbone-backbone: square-well-parabolic (28)
       • Backbone-side chain: square-well-parabolic (35)
       • Side chain-side chain: square-well-parabolic (18)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (238)
   • 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