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): 1 vs Auth_asym_ID (model): 1

Chain assignments

Content subtype: combined_18510_2lu6.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 14, Sequence coverage: 100.0%

     --------10----
     CNCSRWARDHSRCC
     ||||||||||||||
     CNCSRWARDHSRCC
     

   • Total number of assignments
     • ¹H chemical shifts: 74
     • ¹³C chemical shifts: 39
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         10	HIS	HD1	9.673

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	80	73	91.2
         13C chemical shifts	55	39	70.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	28	27	96.4
         13C chemical shifts	28	14	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	52	46	88.5
         13C chemical shifts	27	25	92.6

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	5	62.5
         13C chemical shifts	7	5	71.4

   • Redox state of CYS
     • 1:1:CYS, CA: 50.68 ppm, CB: 40.0 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • 1:3:CYS, CA: 51.53 ppm, CB: 37.6 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • 1:13:CYS, CA: 53.66 ppm, CB: 40.1 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • 1:14:CYS, CA: 52.66 ppm, CB: 40.1 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Tautomeric state of HIS
     • 1:10:HIS, CG: None ppm, CD2: 111.3 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): tau-tautomer
       • Tautomeric_state (coordinates): pi-tautomer
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1

Covalent bonds

1. Saveframe: assembly
   • Status: OK
   • Total number of restraints: 2
     • Total disulfide bond restraints: 2
   • Covelent bonds on contact map
     • Chain_ID_1: 1 - Chain_ID_2: 1

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 14, Sequence coverage: 100.0%

     --------10----
     CNCSRWARDHSRCC
     ||||||||||||||
     CNCSRWARDHSRCC
     

   • Total number of restraints: 194
     • Intra-residue restraints, i = j : 151
     • Sequential restraints, | i - j | = 1 : 32
       • Backbone-backbone: 16
       • Backbone-side chain: 16
     • Medium range restraints, 1 < | i - j | < 5 : 6
       • Backbone-backbone: 1
       • Backbone-side chain: 5
     • Long range restraints, | i - j | >= 5 : 5
   • Weight of restraints: 1.0 (194)
     • Intra-residue restraints, i = j : 1.0 (151)
     • Sequential restraints, | i - j | = 1 : 1.0 (32)
       • Backbone-backbone: 1.0 (16)
       • Backbone-side chain: 1.0 (16)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (6)
       • Backbone-backbone: 1.0 (1)
       • Backbone-side chain: 1.0 (5)
     • Long range restraints, | i - j | >= 5 : 1.0 (5)
   • Potential type of restraints: square-well-parabolic (194)
     • Intra-residue restraints, i = j : square-well-parabolic (151)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (32)
       • Backbone-backbone: square-well-parabolic (16)
       • Backbone-side chain: square-well-parabolic (16)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (6)
       • Backbone-backbone: square-well-parabolic (1)
       • Backbone-side chain: square-well-parabolic (5)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (5)
   • Range of distance target values: 1.6, 5.5 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: 1
   • Distance restraints on contact map
     • Chain_ID_1: 1 - Chain_ID_2: 1

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 14, Sequence coverage: 100.0%

     --------10----
     CNCSRWARDHSRCC
     ||||||||||||||
     CNCSRWARDHSRCC
     

   • Total number of restraints: 29
     • Undefined angle constraints: 17
     • Omega angle constraints: 12
   • Total number of restraints per polymer type: 29
     • Protein: 29
   • Weight of restraints: 1.0 (29)
     • Undefined angle constraints: 1.0 (17)
     • Omega angle constraints: 1.0 (12)
   • Potential type of restraints: square-well-parabolic (29)
     • Undefined angle constraints: square-well-parabolic (17)
     • Omega angle constraints: square-well-parabolic (12)
   • Dihedral angle restraints per residue
     • Chain_ID: 1