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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GCXSDPRCNYDHPEIXX
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GCXSDPRCNYDHPEIXX

Chain assignments

Content subtype: combined_19587_2mg6.nef

Assigned chemical shifts

1. Saveframe: ctx21-09_chemicalshifts
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

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     GCXSDPRCNYDHPEIXX
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     GCXSDPRCNYDHPEIX 
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   • Total number of assignments
     • ¹H chemical shifts: 30
     • ¹³C chemical shifts: 31
     • ¹⁵N chemical shifts: 11
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	91	30	33.0
         13C chemical shifts	63	31	49.2
         15N chemical shifts	17	11	64.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	31	30	96.8
         13C chemical shifts	30	16	53.3
         15N chemical shifts	15	11	73.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	60	0	0.0
         13C chemical shifts	33	15	45.5
         15N chemical shifts	2	0	0.0

       • Methyl 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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	0	0.0
         13C chemical shifts	6	0	0.0

   • Redox state of CYS
     • A:2:CYS, CA: 56.6571 ppm, CB: 42.1431 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:8:CYS, CA: 57.0157 ppm, CB: 41.7323 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:6:PRO, CB: 32.3553 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 23.1%, trans 76.9%
       • Peptide_bond (coordinates): trans
     • A:13:PRO, CB: 32.0254 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 13.7%, trans 86.3%
       • Peptide_bond (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_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 82.4%

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     GCXSDPRCNYDHPEIXX
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     .CXSDPRCNYDHPEI  
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   • Total number of restraints: 209
     • Intra-residue restraints, i = j : 72
     • Sequential restraints, | i - j | = 1 : 77
       • Backbone-backbone: 8
       • Backbone-side chain: 55
       • Side chain-side chain: 14
     • Medium range restraints, 1 < | i - j | < 5 : 54
       • Backbone-backbone: 13
       • Backbone-side chain: 27
       • Side chain-side chain: 14
     • Long range restraints, | i - j | >= 5 : 6
   • Weight of restraints: 1.0 (209)
     • Intra-residue restraints, i = j : 1.0 (72)
     • Sequential restraints, | i - j | = 1 : 1.0 (77)
       • Backbone-backbone: 1.0 (8)
       • Backbone-side chain: 1.0 (55)
       • Side chain-side chain: 1.0 (14)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (54)
       • Backbone-backbone: 1.0 (13)
       • Backbone-side chain: 1.0 (27)
       • Side chain-side chain: 1.0 (14)
     • Long range restraints, | i - j | >= 5 : 1.0 (6)
   • Potential type of restraints: square-well-parabolic (209)
     • Intra-residue restraints, i = j : square-well-parabolic (72)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (77)
       • Backbone-backbone: square-well-parabolic (8)
       • Backbone-side chain: square-well-parabolic (55)
       • Side chain-side chain: square-well-parabolic (14)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (54)
       • Backbone-backbone: square-well-parabolic (13)
       • Backbone-side chain: square-well-parabolic (27)
       • Side chain-side chain: square-well-parabolic (14)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (6)
   • Range of distance target values: 2.12, 4.12 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 70.6%

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     GCXSDPRCNYDH     
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   • Total number of restraints: 20
     • Phi angle constraints: 10
     • Psi angle constraints: 8
     • Chi1 angle constraints: 2
   • Total number of restraints per polymer type: 20
     • Protein: 20
   • Weight of restraints: 1.0 (20)
     • Phi angle constraints: 1.0 (10)
     • Psi angle constraints: 1.0 (8)
     • Chi1 angle constraints: 1.0 (2)
   • Potential type of restraints: square-well-parabolic (20)
     • Phi angle constraints: square-well-parabolic (10)
     • Psi angle constraints: square-well-parabolic (8)
     • Chi1 angle constraints: square-well-parabolic (2)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A