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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Chain assignments

Content subtype: combined_17661_2lde.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_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: 159
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         17	LYS	HZ1	7.489
         17	LYS	HZ2	7.489
         17	LYS	HZ3	7.489

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	146	145	99.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	50	49	98.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	96	96	100.0

       • Methyl group atoms

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

       • Aromatic group atoms

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

   • 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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 100.0%

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   • Total number of restraints: 516
     • Intra-residue restraints, i = j : 213
     • Sequential restraints, | i - j | = 1 : 159
       • Backbone-backbone: 46
       • Backbone-side chain: 82
       • Side chain-side chain: 31
     • Medium range restraints, 1 < | i - j | < 5 : 117
       • Backbone-backbone: 21
       • Backbone-side chain: 49
       • Side chain-side chain: 47
     • Long range restraints, | i - j | >= 5 : 27
   • Weight of restraints: 1.0 (516)
     • Intra-residue restraints, i = j : 1.0 (213)
     • Sequential restraints, | i - j | = 1 : 1.0 (159)
       • Backbone-backbone: 1.0 (46)
       • Backbone-side chain: 1.0 (82)
       • Side chain-side chain: 1.0 (31)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (117)
       • Backbone-backbone: 1.0 (21)
       • Backbone-side chain: 1.0 (49)
       • Side chain-side chain: 1.0 (47)
     • Long range restraints, | i - j | >= 5 : 1.0 (27)
   • Potential type of restraints: square-well-parabolic (516)
     • Intra-residue restraints, i = j : square-well-parabolic (213)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (159)
       • Backbone-backbone: square-well-parabolic (46)
       • Backbone-side chain: square-well-parabolic (82)
       • Side chain-side chain: square-well-parabolic (31)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (117)
       • Backbone-backbone: square-well-parabolic (21)
       • Backbone-side chain: square-well-parabolic (49)
       • Side chain-side chain: square-well-parabolic (47)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (27)
   • Range of distance target values: 1.8, 4.0 (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
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: Warning
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 25, Sequence coverage: 24.0%
     • Total number of restraints: 6
       • Total hydrogen bond restraints: 6
         • O...H-x: 3
         • O...h-N: 3
     • Weight of restraints: 1.0 (6)
       • Total hydrogen bond restraints: 1.0 (6)
         • O...H-x: 1.0 (3)
         • O...h-N: 1.0 (3)
     • Potential type of restraints: square-well-parabolic (6)
       • Total hydrogen bond restraints: square-well-parabolic (6)
         • O...H-x: square-well-parabolic (3)
         • O...h-N: square-well-parabolic (3)
     • Range of distance target values: 1.9, 2.9 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map