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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SKCRQWQSKIRRTNPIFCIRRASPT
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SKCRQWQSKIRRTNPIFCIRRASPT

Chain assignments

Content subtype: combined_30022_5id5.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 169
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         2	LYS	HZ1	7.125
         2	LYS	HZ2	7.125
         2	LYS	HZ3	7.125
         9	LYS	HZ1	7.035
         9	LYS	HZ2	7.035
         9	LYS	HZ3	7.035

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	172	163	94.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	48	42	87.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	124	121	97.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	7	77.8

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0

   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

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: 25, Sequence coverage: 84.0%

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     SKCRQWQSKIRRTNPIFCI.RA   
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   • Total number of restraints: 455
     • Intra-residue restraints, i = j : 199
     • Sequential restraints, | i - j | = 1 : 130
       • Backbone-backbone: 18
       • Backbone-side chain: 80
       • Side chain-side chain: 32
     • Medium range restraints, 1 < | i - j | < 5 : 126
       • Backbone-backbone: 23
       • Backbone-side chain: 70
       • Side chain-side chain: 33
   • Weight of restraints: 1.0 (455)
     • Intra-residue restraints, i = j : 1.0 (199)
     • Sequential restraints, | i - j | = 1 : 1.0 (130)
       • Backbone-backbone: 1.0 (18)
       • Backbone-side chain: 1.0 (80)
       • Side chain-side chain: 1.0 (32)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (126)
       • Backbone-backbone: 1.0 (23)
       • Backbone-side chain: 1.0 (70)
       • Side chain-side chain: 1.0 (33)
   • Potential type of restraints: upper-bound-parabolic (455)
     • Intra-residue restraints, i = j : upper-bound-parabolic (199)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (130)
       • Backbone-backbone: upper-bound-parabolic (18)
       • Backbone-side chain: upper-bound-parabolic (80)
       • Side chain-side chain: upper-bound-parabolic (32)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (126)
       • Backbone-backbone: upper-bound-parabolic (23)
       • Backbone-side chain: upper-bound-parabolic (70)
       • Side chain-side chain: upper-bound-parabolic (33)
   • Range of distance target values: 2.95, 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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 100.0%

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   • Total number of restraints: 249
     • Psi angle constraints: 60
     • Phi angle constraints: 60
     • Chi1 angle constraints: 66
     • Chi2 angle constraints: 27
     • Chi3 angle constraints: 21
     • Chi4 angle constraints: 6
     • Chi21 angle constraints: 9
   • Total number of restraints per polymer type: 249
     • Protein: 249
   • Weight of restraints: 1.0 (249)
     • Psi angle constraints: 1.0 (60)
     • Phi angle constraints: 1.0 (60)
     • Chi1 angle constraints: 1.0 (66)
     • Chi2 angle constraints: 1.0 (27)
     • Chi3 angle constraints: 1.0 (21)
     • Chi4 angle constraints: 1.0 (6)
     • Chi21 angle constraints: 1.0 (9)
   • Potential type of restraints: square-well-parabolic (249)
     • Psi angle constraints: square-well-parabolic (60)
     • Phi angle constraints: square-well-parabolic (60)
     • Chi1 angle constraints: square-well-parabolic (66)
     • Chi2 angle constraints: square-well-parabolic (27)
     • Chi3 angle constraints: square-well-parabolic (21)
     • Chi4 angle constraints: square-well-parabolic (6)
     • Chi21 angle constraints: square-well-parabolic (9)
   • Plot of Phi-Psi angle restraints
   • Plot of Chi1-Chi2 angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A