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_15439_2juc.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 59, Sequence coverage: 98.3%

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   • Total number of assignments
     • ¹H chemical shifts: 355
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         18	ARG	HH21	6.789
         23	LYS	HZ1	6.961
         23	LYS	HZ2	6.961
         23	LYS	HZ3	6.961

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	385	351	91.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	120	114	95.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	265	237	89.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	50	44	88.0

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

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 59, Sequence coverage: 98.3%

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   • Total number of restraints: 953
     • Sequential restraints, | i - j | = 1 : 357
       • Backbone-backbone: 127
       • Backbone-side chain: 191
       • Side chain-side chain: 39
     • Medium range restraints, 1 < | i - j | < 5 : 258
       • Backbone-backbone: 102
       • Backbone-side chain: 124
       • Side chain-side chain: 32
     • Long range restraints, | i - j | >= 5 : 338
   • Weight of restraints: 1.0 (953)
     • Sequential restraints, | i - j | = 1 : 1.0 (357)
       • Backbone-backbone: 1.0 (127)
       • Backbone-side chain: 1.0 (191)
       • Side chain-side chain: 1.0 (39)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (258)
       • Backbone-backbone: 1.0 (102)
       • Backbone-side chain: 1.0 (124)
       • Side chain-side chain: 1.0 (32)
     • Long range restraints, | i - j | >= 5 : 1.0 (338)
   • Potential type of restraints: square-well-parabolic (953)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (357)
       • Backbone-backbone: square-well-parabolic (127)
       • Backbone-side chain: square-well-parabolic (191)
       • Side chain-side chain: square-well-parabolic (39)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (258)
       • Backbone-backbone: square-well-parabolic (102)
       • Backbone-side chain: square-well-parabolic (124)
       • Side chain-side chain: square-well-parabolic (32)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (338)
   • Range of distance target values: 1.5, 6.0 (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_2
     • Status: Warning
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 59, Sequence coverage: 8.5%
     • Total number of restraints: 3
       • Long range restraints, | i - j | >= 5 : 1
       • Total hydrogen bond restraints: 2
         • O...H-x (too far!): 1
         • Long range: 1
           • O...H-x (too far!): 1
     • Weight of restraints: 1.0 (3)
       • Long range restraints, | i - j | >= 5 : 1.0 (1)
       • Total hydrogen bond restraints: 1.0 (2)
         • O...H-x (too far!): 1.0 (1)
         • Long range: 1.0 (1)
           • O...H-x (too far!): 1.0 (1)
     • Potential type of restraints: square-well-parabolic (3)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (1)
       • Total hydrogen bond restraints: square-well-parabolic (2)
         • O...H-x (too far!): square-well-parabolic (1)
         • Long range: square-well-parabolic (1)
           • O...H-x (too far!): square-well-parabolic (1)
     • Range of distance target values: 1.8, 3.0 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map