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

--------10--------20--------30
XRACPRILKKCRRDSDCPGECICKGNGYCG
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XRACPRILKKCRRDSDCPGECICKGNGYCG

Chain assignments

Content subtype: combined_17956_2ljs.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 96.7%

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     XRACPRILKKCRRDSDCPGECICKGNGYCG
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     .RACPRILKKCRRDSDCPGECICKGNGYCG
     

   • 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)
         9	LYS	HZ1	7.501
         9	LYS	HZ2	7.501
         9	LYS	HZ3	7.501
         10	LYS	HZ1	7.346
         10	LYS	HZ2	7.346
         10	LYS	HZ3	7.346

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	178	163	91.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	62	60	96.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	116	103	88.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	5	71.4

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 96.7%

     --------10--------20--------30
     XRACPRILKKCRRDSDCPGECICKGNGYCG
      |||||||||||||||||||||||||||||
     .RACPRILKKCRRDSDCPGECICKGNGYCG
     

   • Total number of restraints: 530
     • Intra-residue restraints, i = j : 129
     • Sequential restraints, | i - j | = 1 : 177
       • Backbone-backbone: 56
       • Backbone-side chain: 113
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 77
       • Backbone-backbone: 15
       • Backbone-side chain: 40
       • Side chain-side chain: 13
     • Long range restraints, | i - j | >= 5 : 147
   • Weight of restraints: 1.0 (530)
     • Intra-residue restraints, i = j : 1.0 (129)
     • Sequential restraints, | i - j | = 1 : 1.0 (177)
       • Backbone-backbone: 1.0 (56)
       • Backbone-side chain: 1.0 (113)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (77)
       • Backbone-backbone: 1.0 (15)
       • Backbone-side chain: 1.0 (40)
       • Side chain-side chain: 1.0 (13)
     • Long range restraints, | i - j | >= 5 : 1.0 (147)
   • Potential type of restraints: square-well-parabolic (530)
     • Intra-residue restraints, i = j : square-well-parabolic (129)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (177)
       • Backbone-backbone: square-well-parabolic (56)
       • Backbone-side chain: square-well-parabolic (113)
       • Side chain-side chain: square-well-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (77)
       • Backbone-backbone: square-well-parabolic (15)
       • Backbone-side chain: square-well-parabolic (40)
       • Side chain-side chain: square-well-parabolic (13)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (147)
   • Range of distance target values: 1.0, 3.65 (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