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

--------10---
GCXSDPRCRYRXR
|||||||||||||
GCXSDPRCRYRXR

Chain assignments

Content subtype: combined_25186_2mtt.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%

     --------10---
     GCXSDPRCRYRXR
     |||||||||||||
     GCXSDPRCRYRXR
     

   • Total number of assignments
     • ¹H chemical shifts: 69
     • ¹³C chemical shifts: 41
     • 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	69	86.3
         13C chemical shifts	52	41	78.8
         15N chemical shifts	16	11	68.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	25	96.2
         13C chemical shifts	24	13	54.2
         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	28	100.0
         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: 55.539 ppm, CB: 38.472 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:8:CYS, CA: 55.565 ppm, CB: 40.575 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:6:PRO, CB: 32.325 ppm, CG: 27.376 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%

     --------10---
     GCXSDPRCRYRXR
     |||||||||||||
     GCXSDPRCRYRXR
     

   • Total number of restraints: 196
     • Intra-residue restraints, i = j : 113
     • Sequential restraints, | i - j | = 1 : 57
       • Backbone-backbone: 12
       • Backbone-side chain: 33
       • Side chain-side chain: 12
     • Medium range restraints, 1 < | i - j | < 5 : 24
       • Backbone-backbone: 4
       • Backbone-side chain: 12
       • Side chain-side chain: 8
     • Long range restraints, | i - j | >= 5 : 2
   • Weight of restraints: 1.0 (196)
     • Intra-residue restraints, i = j : 1.0 (113)
     • Sequential restraints, | i - j | = 1 : 1.0 (57)
       • Backbone-backbone: 1.0 (12)
       • Backbone-side chain: 1.0 (33)
       • Side chain-side chain: 1.0 (12)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (24)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (12)
       • Side chain-side chain: 1.0 (8)
     • Long range restraints, | i - j | >= 5 : 1.0 (2)
   • Potential type of restraints: square-well-parabolic (196)
     • Intra-residue restraints, i = j : square-well-parabolic (113)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (57)
       • Backbone-backbone: square-well-parabolic (12)
       • Backbone-side chain: square-well-parabolic (33)
       • Side chain-side chain: square-well-parabolic (12)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (24)
       • Backbone-backbone: square-well-parabolic (4)
       • Backbone-side chain: square-well-parabolic (12)
       • Side chain-side chain: square-well-parabolic (8)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (2)
   • Range of distance target values: 2.1, 3.65 (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: 92.3%

     --------10---
     GCXSDPRCRYRXR
      ||||||||||||
     .CXSDPRCRYRXR
     

   • Total number of restraints: 13
     • Psi angle constraints: 5
     • Phi angle constraints: 8
   • Total number of restraints per polymer type: 13
     • Protein: 13
   • Weight of restraints: 1.0 (13)
     • Psi angle constraints: 1.0 (5)
     • Phi angle constraints: 1.0 (8)
   • Potential type of restraints: square-well-parabolic (13)
     • Psi angle constraints: square-well-parabolic (5)
     • Phi angle constraints: square-well-parabolic (8)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A