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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EGCCSNPACRTNHPEVCD
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EGCCSNPACRTNHPEVCD

Chain assignments

Content subtype: combined_19476_2md6.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%

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     EGCCSNPACRTNHPEVCD
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     EGCCSNPACRTNHPEVCD
     

   • Total number of assignments
     • ¹H chemical shifts: 95
     • ¹³C chemical shifts: 48
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         10	ARG	HH11	7.159
         10	ARG	HH12	7.537
         10	ARG	HH21	6.639
         10	ARG	HH22	6.969

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	92	91	98.9
         13C chemical shifts	66	48	72.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	35	34	97.1
         13C chemical shifts	36	18	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	57	57	100.0
         13C chemical shifts	30	30	100.0

       • Methyl 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

       • Aromatic 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

   • Redox state of CYS
     • A:3:CYS, CA: 55.63 ppm, CB: 39.502 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:4:CYS, CA: 53.092 ppm, CB: 33.22 ppm
       • Redox_state (pred. by CS): oxidized 84.3%, reduced 15.7%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:9:CYS, CA: 58.098 ppm, CB: 38.385 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:17:CYS, CA: 51.785 ppm, CB: 36.608 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:7:PRO, CB: 29.278 ppm, CG: 24.557 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:14:PRO, CB: 28.367 ppm, CG: 24.309 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:13:HIS, CG: None ppm, CD2: 117.813 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 15.1%, tau-tautomer 84.8%, pi-tautomer 0.1%
       • Tautomeric_state (coordinates): biprotonated
   • Rotameric state of ILE , LEU, and VAL
     • A:16:VAL, CG1: 18.795 ppm, CG2: 18.404 ppm
       • Rotameric_state (pred. by CS): gauche+ 60.8%, trans 7.0%, gauche- 32.2%
       • Rotameric_state (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: 18, Sequence coverage: 88.9%

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     EGCCSNPACRTNHPEVCD
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     E.CCSNP.CRTNHPEVCD
     

   • Total number of restraints: 105
     • Intra-residue restraints, i = j : 39
     • Sequential restraints, | i - j | = 1 : 25
       • Backbone-side chain: 11
       • Side chain-side chain: 14
     • Medium range restraints, 1 < | i - j | < 5 : 23
       • Backbone-side chain: 15
       • Side chain-side chain: 8
     • Long range restraints, | i - j | >= 5 : 18
   • Weight of restraints: 1.0 (105)
     • Intra-residue restraints, i = j : 1.0 (39)
     • Sequential restraints, | i - j | = 1 : 1.0 (25)
       • Backbone-side chain: 1.0 (11)
       • Side chain-side chain: 1.0 (14)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (23)
       • Backbone-side chain: 1.0 (15)
       • Side chain-side chain: 1.0 (8)
     • Long range restraints, | i - j | >= 5 : 1.0 (18)
   • Potential type of restraints: square-well-parabolic (105)
     • Intra-residue restraints, i = j : square-well-parabolic (39)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (25)
       • Backbone-side chain: square-well-parabolic (11)
       • Side chain-side chain: square-well-parabolic (14)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (23)
       • Backbone-side chain: square-well-parabolic (15)
       • Side chain-side chain: square-well-parabolic (8)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (18)
   • Range of distance target values: 2.7, 5.0 (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_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 77.8%

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     EGCCSNPACRTNHPEVCD
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     EGCCSNPACRT.HPE   
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   • Total number of restraints: 10
     • Phi angle constraints: 8
     • Omega angle constraints: 2
   • Total number of restraints per polymer type: 10
     • Protein: 10
   • Weight of restraints: 1.0 (10)
     • Phi angle constraints: 1.0 (8)
     • Omega angle constraints: 1.0 (2)
   • Potential type of restraints: square-well-parabolic (10)
     • Phi angle constraints: square-well-parabolic (8)
     • Omega angle constraints: square-well-parabolic (2)
   • Dihedral angle restraints per residue
     • Chain_ID: A