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--------40--------50--------60--------70-------
AVITGACDKDVQCGSGTCCAASAWSRNIRFCIPLGNSGEDCHPASHKVPYDGKRLSSLCPCKSGLTCSKSGEKFKCS
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AVITGACDKDVQCGSGTCCAASAWSRNIRFCIPLGNSGEDCHPASHKVPYDGKRLSSLCPCKSGLTCSKSGEKFKCS

Chain assignments

Content subtype: combined_16633_2kra.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 77, Sequence coverage: 98.7%

     --------10--------20--------30--------40--------50--------60--------70-------
     AVITGACDKDVQCGSGTCCAASAWSRNIRFCIPLGNSGEDCHPASHKVPYDGKRLSSLCPCKSGLTCSKSGEKFKCS
     ||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||
     AVITGACDKDVQCGSGTCCAASAWSRNIRFCIPLGNSGEDCHPASHKVPYDGK.LSSLCPCKSGLTCSKSGEKFKCS
     

   • Total number of assignments
     • ¹H chemical shifts: 389
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         62	LYS	HZ1	7.494
         62	LYS	HZ2	7.494
         62	LYS	HZ3	7.494

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	423	386	91.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	158	153	96.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	265	233	87.9

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	29	27	93.1

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	24	23	95.8

   • 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: 77, Sequence coverage: 98.7%

     --------10--------20--------30--------40--------50--------60--------70-------
     AVITGACDKDVQCGSGTCCAASAWSRNIRFCIPLGNSGEDCHPASHKVPYDGKRLSSLCPCKSGLTCSKSGEKFKCS
     ||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||
     AVITGACDKDVQCGSGTCCAASAWSRNIRFCIPLGNSGEDCHPASHKVPYDGK.LSSLCPCKSGLTCSKSGEKFKCS
     

   • Total number of restraints: 1185
     • Intra-residue restraints, i = j : 345
     • Sequential restraints, | i - j | = 1 : 349
       • Backbone-backbone: 102
       • Backbone-side chain: 231
       • Side chain-side chain: 16
     • Medium range restraints, 1 < | i - j | < 5 : 163
       • Backbone-backbone: 23
       • Backbone-side chain: 75
       • Side chain-side chain: 65
     • Long range restraints, | i - j | >= 5 : 328
   • Weight of restraints: 1.0 (1185)
     • Intra-residue restraints, i = j : 1.0 (345)
     • Sequential restraints, | i - j | = 1 : 1.0 (349)
       • Backbone-backbone: 1.0 (102)
       • Backbone-side chain: 1.0 (231)
       • Side chain-side chain: 1.0 (16)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (163)
       • Backbone-backbone: 1.0 (23)
       • Backbone-side chain: 1.0 (75)
       • Side chain-side chain: 1.0 (65)
     • Long range restraints, | i - j | >= 5 : 1.0 (328)
   • Potential type of restraints: square-well-parabolic (1185)
     • Intra-residue restraints, i = j : square-well-parabolic (345)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (349)
       • Backbone-backbone: square-well-parabolic (102)
       • Backbone-side chain: square-well-parabolic (231)
       • Side chain-side chain: square-well-parabolic (16)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (163)
       • Backbone-backbone: square-well-parabolic (23)
       • Backbone-side chain: square-well-parabolic (75)
       • Side chain-side chain: square-well-parabolic (65)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (328)
   • Range of distance target values: 2.1, 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
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: OK
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 77, Sequence coverage: 31.2%
     • Total number of restraints: 30
       • Long range restraints, | i - j | >= 5 : 4
       • Total hydrogen bond restraints: 26
         • O...H-x: 5
         • O...h-N: 5
         • Long range: 16
           • O...H-x: 8
           • O...h-N: 8
     • Weight of restraints: 1.0 (30)
       • Long range restraints, | i - j | >= 5 : 1.0 (4)
       • Total hydrogen bond restraints: 1.0 (26)
         • O...H-x: 1.0 (5)
         • O...h-N: 1.0 (5)
         • Long range: 1.0 (16)
           • O...H-x: 1.0 (8)
           • O...h-N: 1.0 (8)
     • Potential type of restraints: square-well-parabolic (30)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (4)
       • Total hydrogen bond restraints: square-well-parabolic (26)
         • O...H-x: square-well-parabolic (5)
         • O...h-N: square-well-parabolic (5)
         • Long range: square-well-parabolic (16)
           • O...H-x: square-well-parabolic (8)
           • O...h-N: square-well-parabolic (8)
     • Range of distance target values: 1.9, 3.15 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map