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-------
MSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKARVL
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKARVL

Chain assignments

Content subtype: combined_15137_2jo0.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 94.3%

     --------10--------20--------30--------40--------50--------60--------70--------80-------
     MSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKARVL
        |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||| |||||||
     ...TSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAMTETLLVQNANPDCKTILKALGPAATLEEMMTACQ.VGG.GHKARVL
     

   • Total number of assignments
     • ¹H chemical shifts: 432
     • ¹⁵N chemical shifts: 68
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         20	TYR	HH	9.061
         25	TYR	HH	9.277

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	520	430	82.7
         15N chemical shifts	94	68	72.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	174	142	81.6
         15N chemical shifts	81	68	84.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	346	288	83.2
         15N chemical shifts	13	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	52	47	90.4

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	19	95.0

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

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 88.5%

     --------10--------20--------30--------40--------50--------60--------70--------80-------
     MSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKARVL
         ||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||| ||  ||| || 
     ....SILDIRQGPKEPFRDYVDRFYKTLRAEQA.QEVKNAMTETLLVQNANPDCKTILKALGPAATLEEMMTACQ.VG..GHK.RV 
     --------10--------20--------30--------40--------50--------60--------70--------80------ 
     

   • Total number of restraints: 512
     • Intra-residue restraints, i = j : 184
     • Sequential restraints, | i - j | = 1 : 140
       • Backbone-backbone: 50
       • Backbone-side chain: 82
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 111
       • Backbone-backbone: 45
       • Backbone-side chain: 53
       • Side chain-side chain: 13
     • Long range restraints, | i - j | >= 5 : 77
   • Weight of restraints: 1.0 (512)
     • Intra-residue restraints, i = j : 1.0 (184)
     • Sequential restraints, | i - j | = 1 : 1.0 (140)
       • Backbone-backbone: 1.0 (50)
       • Backbone-side chain: 1.0 (82)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (111)
       • Backbone-backbone: 1.0 (45)
       • Backbone-side chain: 1.0 (53)
       • Side chain-side chain: 1.0 (13)
     • Long range restraints, | i - j | >= 5 : 1.0 (77)
   • Potential type of restraints: upper-bound-parabolic (512)
     • Intra-residue restraints, i = j : upper-bound-parabolic (184)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (140)
       • Backbone-backbone: upper-bound-parabolic (50)
       • Backbone-side chain: upper-bound-parabolic (82)
       • Side chain-side chain: upper-bound-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (111)
       • Backbone-backbone: upper-bound-parabolic (45)
       • Backbone-side chain: upper-bound-parabolic (53)
       • Side chain-side chain: upper-bound-parabolic (13)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (77)
   • Range of distance target values: 2.4, 8.15 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: DYANA/DIANA_distance_constraints_5
     • Status: Warning
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 74.7%

       --------10--------20--------30--------40--------50--------60--------70--------80-------
       MSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKARVL
           ||  ||||||| |||||||||| || ||| ||||| |||||||||||||||||||| |||| ||||||||| |    ||    
       ....SI..IRQGPKE.FRDYVDRFYK.LR.EQA.QEVKN.MTETLLVQNANPDCKTILKA.GPAA.LEEMMTACQ.V....HK    
       --------10--------20--------30--------40--------50--------60--------70--------80---    
       

     • Total number of restraints: 567
       • Intra-residue restraints, i = j : 164
       • Sequential restraints, | i - j | = 1 : 112
         • Backbone-side chain: 82
         • Side chain-side chain: 30
       • Medium range restraints, 1 < | i - j | < 5 : 118
         • Backbone-backbone: 4
         • Backbone-side chain: 58
         • Side chain-side chain: 56
       • Long range restraints, | i - j | >= 5 : 173
     • Weight of restraints: 1.0 (567)
       • Intra-residue restraints, i = j : 1.0 (164)
       • Sequential restraints, | i - j | = 1 : 1.0 (112)
         • Backbone-side chain: 1.0 (82)
         • Side chain-side chain: 1.0 (30)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (118)
         • Backbone-backbone: 1.0 (4)
         • Backbone-side chain: 1.0 (58)
         • Side chain-side chain: 1.0 (56)
       • Long range restraints, | i - j | >= 5 : 1.0 (173)
     • Potential type of restraints: upper-bound-parabolic (567)
       • Intra-residue restraints, i = j : upper-bound-parabolic (164)
       • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (112)
         • Backbone-side chain: upper-bound-parabolic (82)
         • Side chain-side chain: upper-bound-parabolic (30)
       • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (118)
         • Backbone-backbone: upper-bound-parabolic (4)
         • Backbone-side chain: upper-bound-parabolic (58)
         • Side chain-side chain: upper-bound-parabolic (56)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (173)
     • Range of distance target values: 2.3, 7.97 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
       • Chain_ID_1: A - Chain_ID_2: A
     • Saveframe: DYANA/DIANA_distance_constraints_4
       • Status: OK
       • Experiment type: hbond
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 36.8%
       • Total number of restraints: 44
         • Total hydrogen bond restraints: 44
           • O...H-x: 22
           • O...h-N: 22
       • Weight of restraints: 1.0 (44)
         • Total hydrogen bond restraints: 1.0 (44)
           • O...H-x: 1.0 (22)
           • O...h-N: 1.0 (22)
       • Potential type of restraints: upper-bound-parabolic (44)
         • Total hydrogen bond restraints: upper-bound-parabolic (44)
           • O...H-x: upper-bound-parabolic (22)
           • O...h-N: upper-bound-parabolic (22)
       • Range of distance target values: 2.4, 3.3 (Å)
       • Histogram of distance target values
       • Distance restraints per residue
         • Chain_ID: A
       • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 43.7%
   • Total number of restraints: 61
     • Psi angle constraints: 31
     • Phi angle constraints: 30
   • Total number of restraints per polymer type: 61
     • Protein: 61
   • Weight of restraints: 1.0 (61)
     • Psi angle constraints: 1.0 (31)
     • Phi angle constraints: 1.0 (30)
   • Potential type of restraints: square-well-parabolic (61)
     • Psi angle constraints: square-well-parabolic (31)
     • Phi angle constraints: square-well-parabolic (30)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue