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----
GFCHRSYPPECWPN
||||||||||||||
GFCHRSYPPECWPN

Chain assignments

Content subtype: combined_30562_6nox.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 100.0%

     --------10----
     GFCHRSYPPECWPN
     ||||||||||||||
     GFCHRSYPPECWPN
     

   • Total number of assignments
     • ¹H chemical shifts: 88
     • ¹³C chemical shifts: 36
     • ¹⁵N chemical shifts: 14
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	90	87	96.7
         13C chemical shifts	66	36	54.5
         15N chemical shifts	14	14	100.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	25	96.2
         13C chemical shifts	28	14	50.0
         15N chemical shifts	11	11	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	64	62	96.9
         13C chemical shifts	38	22	57.9
         15N chemical shifts	3	3	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	15	88.2
         13C chemical shifts	16	0	0.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:3:CYS, CA: 53.226 ppm, CB: 44.043 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:11:CYS, CA: 53.334 ppm, CB: 44.185 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:8:PRO, CB: 29.894 ppm, CG: 22.139 ppm
       • Peptide_bond (pred. by CS): cis 99.9%, trans 0.1%
       • Peptide_bond (coordinates): cis
     • A:9:PRO, CB: 29.257 ppm, CG: 25.005 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:13:PRO, CB: 29.111 ppm, CG: 25.005 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: OK

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: Error
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 92.9%

     --------10----
     GFCHRSYPPECWPN
      |||||||||||||
     .FCHRSYPPECWPN
     

   • Total number of restraints: 96
     • Intra-residue restraints, i = j : 31
     • Sequential restraints, | i - j | = 1 : 42
       • Backbone-backbone: 9
       • Backbone-side chain: 21
       • Side chain-side chain: 12
     • Medium range restraints, 1 < | i - j | < 5 : 15
       • Backbone-backbone: 1
       • Backbone-side chain: 8
       • Side chain-side chain: 6
     • Long range restraints, | i - j | >= 5 : 8
   • Weight of restraints: 1.0 (96)
     • Intra-residue restraints, i = j : 1.0 (31)
     • Sequential restraints, | i - j | = 1 : 1.0 (42)
       • Backbone-backbone: 1.0 (9)
       • Backbone-side chain: 1.0 (21)
       • Side chain-side chain: 1.0 (12)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (15)
       • Backbone-backbone: 1.0 (1)
       • Backbone-side chain: 1.0 (8)
       • Side chain-side chain: 1.0 (6)
     • Long range restraints, | i - j | >= 5 : 1.0 (8)
   • Potential type of restraints: square-well-parabolic (96)
     • Intra-residue restraints, i = j : square-well-parabolic (31)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (42)
       • Backbone-backbone: square-well-parabolic (9)
       • Backbone-side chain: square-well-parabolic (21)
       • Side chain-side chain: square-well-parabolic (12)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (15)
       • Backbone-backbone: square-well-parabolic (1)
       • Backbone-side chain: square-well-parabolic (8)
       • Side chain-side chain: square-well-parabolic (6)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
   • Range of distance target values: 2.4, 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: 14, Sequence coverage: 85.7%

     --------10----
     GFCHRSYPPECWPN
      |||||||||||| 
     .FCHRSYPPECWP 
     --------10--- 
     

   • Total number of restraints: 19
     • Phi angle constraints: 7
     • Psi angle constraints: 9
     • Chi1 angle constraints: 3
   • Total number of restraints per polymer type: 19
     • Protein: 19
   • Weight of restraints: 1.0 (19)
     • Phi angle constraints: 1.0 (7)
     • Psi angle constraints: 1.0 (9)
     • Chi1 angle constraints: 1.0 (3)
   • Potential type of restraints: square-well-parabolic (19)
     • Phi angle constraints: square-well-parabolic (7)
     • Psi angle constraints: square-well-parabolic (9)
     • Chi1 angle constraints: square-well-parabolic (3)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A