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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GCXSDPRCRYRXR
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GCXSDPRCRYRXR

Chain assignments

Content subtype: combined_25187_2mtu.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 13, Sequence coverage: 100.0%

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     GCXSDPRCRYRXR
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     GCXSDPRCRYRXR
     

   • Total number of assignments
     • ¹H chemical shifts: 68
     • ¹³C chemical shifts: 32
     • 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	80	68	85.0
         13C chemical shifts	52	32	61.5
         15N chemical shifts	16	11	68.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	24	92.3
         13C chemical shifts	24	12	50.0
         15N chemical shifts	12	11	91.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	54	44	81.5
         13C chemical shifts	28	20	71.4
         15N chemical shifts	4	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	2	100.0
         13C chemical shifts	2	2	100.0

       • Aromatic group atoms

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

   • Redox state of CYS
     • A:2:CYS, CA: 55.201 ppm, CB: 39.06 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:8:CYS, CA: 55.25 ppm, CB: 40.851 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:6:PRO, CB: 32.239 ppm, CG: 27.508 ppm
       • Peptide_bond (pred. by CS): trans
       • 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: Warning

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 13, Sequence coverage: 100.0%

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     GCXSDPRCRYRXR
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     GCXSDPRCRYRXR
     

   • Total number of restraints: 117
     • Intra-residue restraints, i = j : 49
     • Sequential restraints, | i - j | = 1 : 41
       • Backbone-backbone: 7
       • Backbone-side chain: 30
       • Side chain-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 21
       • Backbone-backbone: 3
       • Backbone-side chain: 6
       • Side chain-side chain: 12
     • Long range restraints, | i - j | >= 5 : 6
   • Weight of restraints: 1.0 (117)
     • Intra-residue restraints, i = j : 1.0 (49)
     • Sequential restraints, | i - j | = 1 : 1.0 (41)
       • Backbone-backbone: 1.0 (7)
       • Backbone-side chain: 1.0 (30)
       • Side chain-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (21)
       • Backbone-backbone: 1.0 (3)
       • Backbone-side chain: 1.0 (6)
       • Side chain-side chain: 1.0 (12)
     • Long range restraints, | i - j | >= 5 : 1.0 (6)
   • Potential type of restraints: square-well-parabolic (117)
     • Intra-residue restraints, i = j : square-well-parabolic (49)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (41)
       • Backbone-backbone: square-well-parabolic (7)
       • Backbone-side chain: square-well-parabolic (30)
       • Side chain-side chain: square-well-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (21)
       • Backbone-backbone: square-well-parabolic (3)
       • Backbone-side chain: square-well-parabolic (6)
       • Side chain-side chain: square-well-parabolic (12)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (6)
   • Range of distance target values: 2.36, 3.57 (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_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 13, Sequence coverage: 84.6%

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     GCXSDPRCRYRXR
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     GCXSDPRCRYR  
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   • Total number of restraints: 16
     • Phi angle constraints: 8
     • Psi angle constraints: 8
   • Total number of restraints per polymer type: 16
     • Protein: 16
   • Weight of restraints: 1.0 (16)
     • Phi angle constraints: 1.0 (8)
     • Psi angle constraints: 1.0 (8)
   • Potential type of restraints: square-well-parabolic (16)
     • Phi angle constraints: square-well-parabolic (8)
     • Psi angle constraints: square-well-parabolic (8)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A