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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GCCSHPACNVDHPEICX
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GCCSHPACNVDHPEICX

Chain assignments

Content subtype: combined_19501_2mdq.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

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     GCCSHPACNVDHPEICX
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     GCCSHPACNVDHPEIC 
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   • Total number of assignments
     • ¹H chemical shifts: 73
     • ¹³C chemical shifts: 40
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	82	73	89.0
         13C chemical shifts	61	40	65.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	31	30	96.8
         13C chemical shifts	32	16	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	51	43	84.3
         13C chemical shifts	29	24	82.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	5	100.0
         13C chemical shifts	5	4	80.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	0	0.0
         13C chemical shifts	4	0	0.0

   • Redox state of CYS
     • A:2:CYS, CA: 57.748 ppm, CB: 41.793 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:3:CYS, CA: 55.749 ppm, CB: 36.486 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:8:CYS, CA: 55.872 ppm, CB: 41.086 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 53.566 ppm, CB: 38.612 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:6:PRO, CB: 32.134 ppm, CG: 27.289 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:13:PRO, CB: 31.442 ppm, CG: 27.294 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:10:VAL, CG1: None ppm, CG2: 20.91 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.0%, trans 29.9%, gauche- 33.0%
       • Rotameric_state (coordinates): trans
     • A:15:ILE, CD1: 12.534 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 56.0%, gauche- 41.2%
       • 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: Warning

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

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     GCCSHPACNVDHPEIC 
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   • Total number of restraints: 143
     • Intra-residue restraints, i = j : 45
     • Sequential restraints, | i - j | = 1 : 66
       • Backbone-backbone: 15
       • Backbone-side chain: 43
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 28
       • Backbone-backbone: 5
       • Backbone-side chain: 16
       • Side chain-side chain: 7
     • Long range restraints, | i - j | >= 5 : 4
   • Weight of restraints: 1.0 (143)
     • Intra-residue restraints, i = j : 1.0 (45)
     • Sequential restraints, | i - j | = 1 : 1.0 (66)
       • Backbone-backbone: 1.0 (15)
       • Backbone-side chain: 1.0 (43)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (28)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (16)
       • Side chain-side chain: 1.0 (7)
     • Long range restraints, | i - j | >= 5 : 1.0 (4)
   • Potential type of restraints: square-well-parabolic (143)
     • Intra-residue restraints, i = j : square-well-parabolic (45)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (66)
       • Backbone-backbone: square-well-parabolic (15)
       • Backbone-side chain: square-well-parabolic (43)
       • Side chain-side chain: square-well-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (28)
       • Backbone-backbone: square-well-parabolic (5)
       • Backbone-side chain: square-well-parabolic (16)
       • Side chain-side chain: square-well-parabolic (7)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (4)
   • Range of distance target values: 2.07, 4.49 (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