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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XGAIAKLVAKFGWPFIKKFYKQIMQFIGQGWTIDQIEKWLKRH
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XGAIAKLVAKFGWPFIKKFYKQIMQFIGQGWTIDQIEKWLKRH

Chain assignments

Content subtype: combined_19101_2m60.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 100.0%

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     XGAIAKLVAKFGWPFIKKFYKQIMQFIGQGWTIDQIEKWLKRH
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     XGAIAKLVAKFGWPFIKKFYKQIMQFIGQGWTIDQIEKWLKRH
     

   • Total number of assignments
     • ¹H chemical shifts: 257
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         1	FME

       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         43	HIS	HD1	6.9275

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	301	251	83.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	87	84	96.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	214	167	78.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	23	21	91.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	44	33	75.0

   • 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: 43, Sequence coverage: 97.7%

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     XGAIAKLVAKFGWPFIKKFYKQIMQFIGQGWTIDQIEKWLKRH
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     .GAIAKLVAKFGWPFIKKFYKQIMQFIGQGWTIDQIEKWLKRH
     

   • Total number of restraints: 808
     • Intra-residue restraints, i = j : 237
     • Sequential restraints, | i - j | = 1 : 225
       • Backbone-backbone: 44
       • Backbone-side chain: 148
       • Side chain-side chain: 33
     • Medium range restraints, 1 < | i - j | < 5 : 211
       • Backbone-backbone: 61
       • Backbone-side chain: 95
       • Side chain-side chain: 55
     • Long range restraints, | i - j | >= 5 : 135
   • Weight of restraints: 1.0 (808)
     • Intra-residue restraints, i = j : 1.0 (237)
     • Sequential restraints, | i - j | = 1 : 1.0 (225)
       • Backbone-backbone: 1.0 (44)
       • Backbone-side chain: 1.0 (148)
       • Side chain-side chain: 1.0 (33)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (211)
       • Backbone-backbone: 1.0 (61)
       • Backbone-side chain: 1.0 (95)
       • Side chain-side chain: 1.0 (55)
     • Long range restraints, | i - j | >= 5 : 1.0 (135)
   • Potential type of restraints: upper-bound-parabolic (808)
     • Intra-residue restraints, i = j : upper-bound-parabolic (237)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (225)
       • Backbone-backbone: upper-bound-parabolic (44)
       • Backbone-side chain: upper-bound-parabolic (148)
       • Side chain-side chain: upper-bound-parabolic (33)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (211)
       • Backbone-backbone: upper-bound-parabolic (61)
       • Backbone-side chain: upper-bound-parabolic (95)
       • Side chain-side chain: upper-bound-parabolic (55)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (135)
   • Range of distance target values: 2.36, 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