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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TCHIRRKPKFRKFKLYHEGKFWCP
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TCHIRRKPKFRKFKLYHEGKFWCP

Chain assignments

Content subtype: combined_18363_2mdl.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 24, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 144
     • ¹³C chemical shifts: 48
     • ¹⁵N chemical shifts: 22
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	183	144	78.7
         13C chemical shifts	132	48	36.4
         15N chemical shifts	26	22	84.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	47	46	97.9
         13C chemical shifts	48	22	45.8
         15N chemical shifts	22	21	95.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	136	98	72.1
         13C chemical shifts	84	26	31.0
         15N chemical shifts	4	1	25.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	5	100.0
         13C chemical shifts	5	0	0.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	29	15	51.7
         13C chemical shifts	28	2	7.1
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:23:CYS, CA: 49.94 ppm, CB: 38.541 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:8:PRO, CB: 29.255 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:24:PRO, CB: 29.138 ppm, CG: None 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: DYANA/DIANA_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 24, Sequence coverage: 100.0%

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   • Total number of restraints: 795
     • Intra-residue restraints, i = j : 309
     • Sequential restraints, | i - j | = 1 : 247
       • Backbone-backbone: 50
       • Backbone-side chain: 170
       • Side chain-side chain: 27
     • Medium range restraints, 1 < | i - j | < 5 : 78
       • Backbone-backbone: 1
       • Backbone-side chain: 24
       • Side chain-side chain: 53
     • Long range restraints, | i - j | >= 5 : 161
   • Weight of restraints: 1.0 (795)
     • Intra-residue restraints, i = j : 1.0 (309)
     • Sequential restraints, | i - j | = 1 : 1.0 (247)
       • Backbone-backbone: 1.0 (50)
       • Backbone-side chain: 1.0 (170)
       • Side chain-side chain: 1.0 (27)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (78)
       • Backbone-backbone: 1.0 (1)
       • Backbone-side chain: 1.0 (24)
       • Side chain-side chain: 1.0 (53)
     • Long range restraints, | i - j | >= 5 : 1.0 (161)
   • Potential type of restraints: upper-bound-parabolic (795)
     • Intra-residue restraints, i = j : upper-bound-parabolic (309)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (247)
       • Backbone-backbone: upper-bound-parabolic (50)
       • Backbone-side chain: upper-bound-parabolic (170)
       • Side chain-side chain: upper-bound-parabolic (27)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (78)
       • Backbone-backbone: upper-bound-parabolic (1)
       • Backbone-side chain: upper-bound-parabolic (24)
       • Side chain-side chain: upper-bound-parabolic (53)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (161)
   • Range of distance target values: 2.76, 5.6 (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: 24, Sequence coverage: 8.3%
     • Total number of restraints: 3
       • Long range restraints, | i - j | >= 5 : 2
       • Total disulfide bond restraints: 1
     • Weight of restraints: 1.0 (3)
       • Long range restraints, | i - j | >= 5 : 1.0 (2)
       • Total disulfide bond restraints: 1.0 (1)
     • Potential type of restraints: upper-bound-parabolic (3)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (2)
       • Total disulfide bond restraints: upper-bound-parabolic (1)
     • Range of distance target values: 2.1, 3.1 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 24, Sequence coverage: 100.0%

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   • Total number of restraints: 263
     • Phi angle constraints: 62
     • Psi angle constraints: 66
     • Chi1 angle constraints: 63
     • Chi21 angle constraints: 3
     • Chi2 angle constraints: 30
     • Chi3 angle constraints: 24
     • Chi4 angle constraints: 15
   • Total number of restraints per polymer type: 263
     • Protein: 263
   • Weight of restraints: 1.0 (263)
     • Phi angle constraints: 1.0 (62)
     • Psi angle constraints: 1.0 (66)
     • Chi1 angle constraints: 1.0 (63)
     • Chi21 angle constraints: 1.0 (3)
     • Chi2 angle constraints: 1.0 (30)
     • Chi3 angle constraints: 1.0 (24)
     • Chi4 angle constraints: 1.0 (15)
   • Potential type of restraints: square-well-parabolic (263)
     • Phi angle constraints: square-well-parabolic (62)
     • Psi angle constraints: square-well-parabolic (66)
     • Chi1 angle constraints: square-well-parabolic (63)
     • Chi21 angle constraints: square-well-parabolic (3)
     • Chi2 angle constraints: square-well-parabolic (30)
     • Chi3 angle constraints: square-well-parabolic (24)
     • Chi4 angle constraints: square-well-parabolic (15)
   • Plot of Phi-Psi angle restraints
   • Plot of Chi1-Chi2 angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A