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--------80--------90-------100
TQPQRTRYSIIQTKTEDEAKAVLDELNKGGDFAALAKEKSADIISARNGGDMGWLEDATIPDELKNAGLKEKGQLSGVIKSSVGFLIVRLDDIQAAHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TQPQRTRYSIIQTKTEDEAKAVLDELNKGGDFAALAKEKSADIISARNGGDMGWLEDATIPDELKNAGLKEKGQLSGVIKSSVGFLIVRLDDIQAAHHHH

--
HH
||
HH

Chain assignments

Content subtype: combined_16211_2kgj.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 96.1%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     TQPQRTRYSIIQTKTEDEAKAVLDELNKGGDFAALAKEKSADIISARNGGDMGWLEDATIPDELKNAGLKEKGQLSGVIKSSVGFLIVRLDDIQAAHHHH
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||   
     TQPQRTRYSIIQTKTEDEAKAVLDELNKGGDFAALAKEKSADIISARNGGDMGWLEDATIPDELKNAGLKEKGQLSGVIKSSVGFLIVRLDDIQAAH...
     
     --
     HH
      |
     .H
     

   • Total number of assignments
     • ¹H chemical shifts: 574
     • ¹⁵N chemical shifts: 108
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         14	LYS	HZ1	7.167
         14	LYS	HZ2	7.167
         14	LYS	HZ3	7.167
         28	LYS	HZ1	7.138
         28	LYS	HZ2	7.138
         28	LYS	HZ3	7.138

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	598	568	95.0
         15N chemical shifts	113	108	95.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	211	202	95.7
         15N chemical shifts	100	95	95.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	387	366	94.6
         15N chemical shifts	13	13	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	59	58	98.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	32	20	62.5
         15N chemical shifts	1	1	100.0

   • 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_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 96.1%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     TQPQRTRYSIIQTKTEDEAKAVLDELNKGGDFAALAKEKSADIISARNGGDMGWLEDATIPDELKNAGLKEKGQLSGVIKSSVGFLIVRLDDIQAAHHHH
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||   
     TQPQRTRYSIIQTKTEDEAKAVLDELNKGGDFAALAKEKSADIISARNGGDMGWLEDATIPDELKNAGLKEKGQLSGVIKSSVGFLIVRLDDIQAAH...
     
     --
     HH
      |
     .H
     

   • Total number of restraints: 3388
     • Intra-residue restraints, i = j : 866
     • Sequential restraints, | i - j | = 1 : 766
       • Backbone-backbone: 260
       • Backbone-side chain: 482
       • Side chain-side chain: 24
     • Medium range restraints, 1 < | i - j | < 5 : 636
       • Backbone-backbone: 228
       • Backbone-side chain: 357
       • Side chain-side chain: 51
     • Long range restraints, | i - j | >= 5 : 1120
   • Weight of restraints: 1.0 (3388)
     • Intra-residue restraints, i = j : 1.0 (866)
     • Sequential restraints, | i - j | = 1 : 1.0 (766)
       • Backbone-backbone: 1.0 (260)
       • Backbone-side chain: 1.0 (482)
       • Side chain-side chain: 1.0 (24)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (636)
       • Backbone-backbone: 1.0 (228)
       • Backbone-side chain: 1.0 (357)
       • Side chain-side chain: 1.0 (51)
     • Long range restraints, | i - j | >= 5 : 1.0 (1120)
   • Potential type of restraints: square-well-parabolic (3388)
     • Intra-residue restraints, i = j : square-well-parabolic (866)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (766)
       • Backbone-backbone: square-well-parabolic (260)
       • Backbone-side chain: square-well-parabolic (482)
       • Side chain-side chain: square-well-parabolic (24)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (636)
       • Backbone-backbone: square-well-parabolic (228)
       • Backbone-side chain: square-well-parabolic (357)
       • Side chain-side chain: square-well-parabolic (51)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (1120)
   • Range of distance target values: 1.58, 7.31 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 92.2%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     TQPQRTRYSIIQTKTEDEAKAVLDELNKGGDFAALAKEKSADIISARNGGDMGWLEDATIPDELKNAGLKEKGQLSGVIKSSVGFLIVRLDDIQAAHHHH
      ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||     
     .QPQRTRYSIIQTKTEDEAKAVLDELNKGGDFAALAKEKSADIISARNGGDMGWLEDATIPDELKNAGLKEKGQLSGVIKSSVGFLIVRLDDIQA     
     --------10--------20--------30--------40--------50--------60--------70--------80--------90-----     
     
     --
     HH
       
       
       
     

   • Total number of restraints: 163
     • Phi angle constraints: 81
     • Psi angle constraints: 82
   • Total number of restraints per polymer type: 163
     • Protein: 163
   • Weight of restraints: 1.0 (163)
     • Phi angle constraints: 1.0 (81)
     • Psi angle constraints: 1.0 (82)
   • Potential type of restraints: square-well-parabolic (163)
     • Phi angle constraints: square-well-parabolic (81)
     • Psi angle constraints: square-well-parabolic (82)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A