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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WCASGCRKKRHGGCSCX
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WCASGCRKKRHGGCSCX

Chain assignments

Content subtype: combined_25971_2nbc.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 100.0%

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     WCASGCRKKRHGGCSCX
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     WCASGCRKKRHGGCSCX
     

   • Total number of assignments
     • ¹H chemical shifts: 91
     • ¹³C chemical shifts: 46
     • ¹⁵N chemical shifts: 19
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	92	91	98.9
         13C chemical shifts	62	46	74.2
         15N chemical shifts	20	19	95.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	35	34	97.1
         13C chemical shifts	32	16	50.0
         15N chemical shifts	17	16	94.1

       • 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
         15N chemical shifts	3	3	100.0

       • 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	8	100.0
         13C chemical shifts	7	7	100.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:2:CYS, CA: 53.107 ppm, CB: 40.932 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:6:CYS, CA: 55.916 ppm, CB: 47.041 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: 54.878 ppm, CB: 43.567 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 54.756 ppm, CB: 44.121 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Tautomeric state of HIS
     • A:11:HIS, CG: None ppm, CD2: 119.842 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 77.4%, tau-tautomer 21.3%, pi-tautomer 1.3%
       • Tautomeric_state (coordinates): pi-tautomer
   • 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

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     WCASGCRKKRHGGCSCX
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     WCASGCRKKRHGGCSC 
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   • Total number of restraints: 230
     • Intra-residue restraints, i = j : 74
     • Sequential restraints, | i - j | = 1 : 72
       • Backbone-backbone: 16
       • Backbone-side chain: 45
       • Side chain-side chain: 11
     • Medium range restraints, 1 < | i - j | < 5 : 31
       • Backbone-side chain: 23
       • Side chain-side chain: 8
     • Long range restraints, | i - j | >= 5 : 53
   • Weight of restraints: 1.0 (230)
     • Intra-residue restraints, i = j : 1.0 (74)
     • Sequential restraints, | i - j | = 1 : 1.0 (72)
       • Backbone-backbone: 1.0 (16)
       • Backbone-side chain: 1.0 (45)
       • Side chain-side chain: 1.0 (11)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (31)
       • Backbone-side chain: 1.0 (23)
       • Side chain-side chain: 1.0 (8)
     • Long range restraints, | i - j | >= 5 : 1.0 (53)
   • Potential type of restraints: upper-bound-parabolic (230)
     • Intra-residue restraints, i = j : upper-bound-parabolic (74)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (72)
       • Backbone-backbone: upper-bound-parabolic (16)
       • Backbone-side chain: upper-bound-parabolic (45)
       • Side chain-side chain: upper-bound-parabolic (11)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (31)
       • Backbone-side chain: upper-bound-parabolic (23)
       • Side chain-side chain: upper-bound-parabolic (8)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (53)
   • Range of distance target values: 2.51, 5.5 (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
   • Saveframe: DYANA/DIANA_distance_constraints_3
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 23.5%
     • Total number of restraints: 12
       • Long range restraints, | i - j | >= 5 : 8
       • Total disulfide bond restraints: 4
     • Weight of restraints: 1.0 (12)
       • Long range restraints, | i - j | >= 5 : 1.0 (8)
       • Total disulfide bond restraints: 1.0 (4)
     • Potential type of restraints: upper-bound-parabolic (12)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (8)
       • Total disulfide bond restraints: upper-bound-parabolic (4)
     • Range of distance target values: 1.98, 3.5 (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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_5
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

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     WCASGCRKKRHGGCSCX
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     WCASGCRKKRHGGCSC 
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   • Total number of restraints: 27
     • Phi angle constraints: 13
     • Psi angle constraints: 14
   • Total number of restraints per polymer type: 27
     • Protein: 27
   • Weight of restraints: 1.0 (27)
     • Phi angle constraints: 1.0 (13)
     • Psi angle constraints: 1.0 (14)
   • Potential type of restraints: square-well-parabolic (27)
     • Phi angle constraints: square-well-parabolic (13)
     • Psi angle constraints: square-well-parabolic (14)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A