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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ISIDPPCRFCYHRDGSGNCVYDAYGCGAV
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ISIDPPCRFCYHRDGSGNCVYDAYGCGAV

Chain assignments

Content subtype: combined_18766_2lzo.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 100.0%

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     ISIDPPCRFCYHRDGSGNCVYDAYGCGAV
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     ISIDPPCRFCYHRDGSGNCVYDAYGCGAV
     

   • Total number of assignments
     • ¹H chemical shifts: 153
     • ¹³C chemical shifts: 77
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	155	153	98.7
         13C chemical shifts	120	77	64.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	60	59	98.3
         13C chemical shifts	58	24	41.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	95	94	98.9
         13C chemical shifts	62	53	85.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	10	10	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	19	18	94.7
         13C chemical shifts	19	10	52.6

   • Redox state of CYS
     • A:7:CYS, CA: None ppm, CB: 39.087 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:10:CYS, CA: 59.059 ppm, CB: 41.365 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:19:CYS, CA: None ppm, CB: 40.248 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:26:CYS, CA: None ppm, CB: 40.284 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:5:PRO, CB: 30.108 ppm, CG: 26.627 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:6:PRO, CB: 31.657 ppm, CG: 26.647 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:12:HIS, CG: None ppm, CD2: 119.31 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 65.1%, tau-tautomer 34.1%, pi-tautomer 0.7%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:1:ILE, CD1: 12.584 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 56.9%, gauche- 40.3%
       • Rotameric_state (coordinates): trans
     • A:3:ILE, CD1: 12.352 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 52.9%, gauche- 44.5%
       • Rotameric_state (coordinates): trans
     • A:20:VAL, CG1: 20.701 ppm, CG2: 18.693 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.9%, trans 10.7%, gauche- 54.4%
       • Rotameric_state (coordinates): gauche-
     • A:29:VAL, CG1: 19.323 ppm, CG2: 20.801 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.6%, trans 19.9%, gauche- 15.5%
       • Rotameric_state (coordinates): unspecified gauche+ 35.0%, trans 30.0%, gauche- 35.0%
   • 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: 29, Sequence coverage: 100.0%

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     ISIDPPCRFCYHRDGSGNCVYDAYGCGAV
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     ISIDPPCRFCYHRDGSGNCVYDAYGCGAV
     

   • Total number of restraints: 306
     • Intra-residue restraints, i = j : 155
     • Sequential restraints, | i - j | = 1 : 83
       • Backbone-backbone: 40
       • Backbone-side chain: 40
       • Side chain-side chain: 3
     • Medium range restraints, 1 < | i - j | < 5 : 27
       • Backbone-backbone: 5
       • Backbone-side chain: 14
       • Side chain-side chain: 8
     • Long range restraints, | i - j | >= 5 : 41
   • Weight of restraints: 1.0 (306)
     • Intra-residue restraints, i = j : 1.0 (155)
     • Sequential restraints, | i - j | = 1 : 1.0 (83)
       • Backbone-backbone: 1.0 (40)
       • Backbone-side chain: 1.0 (40)
       • Side chain-side chain: 1.0 (3)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (27)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (14)
       • Side chain-side chain: 1.0 (8)
     • Long range restraints, | i - j | >= 5 : 1.0 (41)
   • Potential type of restraints: upper-bound-parabolic (306)
     • Intra-residue restraints, i = j : upper-bound-parabolic (155)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (83)
       • Backbone-backbone: upper-bound-parabolic (40)
       • Backbone-side chain: upper-bound-parabolic (40)
       • Side chain-side chain: upper-bound-parabolic (3)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (27)
       • Backbone-backbone: upper-bound-parabolic (5)
       • Backbone-side chain: upper-bound-parabolic (14)
       • Side chain-side chain: upper-bound-parabolic (8)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (41)
   • Range of distance target values: 0.0, 5.5 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A