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

90------100-------110-------120-------130-------140-------150-------160-------170-------180-------19
GQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITIKQHTV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITIKQHTV
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

0-------200-------210-------220-------230----
TTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYGGHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||
TTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYGGHHHHHH
-------110-------120-------130-------140-----

Chain assignments

Content subtype: combined_34003_5l6r.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 145, Sequence coverage: 92.4%

     90------100-------110-------120-------130-------140-------150-------160-------170-------180-------19
     GQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITIKQHTV
     ||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||| |||  | ||||||||||||||||||
     GQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSR.IIHFGSDYEDRYYRENMHRYPNQVYY.PMD..S.QNNFVHDCVNITIKQHTV
     90------100-------110-------120-------130-------140-------150-------160-------170-------180-------19
     
     0-------200-------210-------220-------230----
     TTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYGGHHHHHH
     |||||||||||||||||||||||||||||||||||||||      
     TTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYGG      
     0-------200-------210-------220--------      
     

   • Total number of assignments
     • ¹H chemical shifts: 745
     • ¹³C chemical shifts: 427
     • ¹⁵N chemical shifts: 143
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	863	744	86.2
         13C chemical shifts	638	427	66.9
         15N chemical shifts	165	143	86.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	300	270	90.0
         13C chemical shifts	290	127	43.8
         15N chemical shifts	140	129	92.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	563	474	84.2
         13C chemical shifts	348	300	86.2
         15N chemical shifts	25	14	56.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	60	60	100.0
         13C chemical shifts	60	60	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	89	67	75.3
         13C chemical shifts	88	66	75.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:179:CYS, CA: 58.599 ppm, CB: 40.615 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:214:CYS, CA: 59.898 ppm, CB: 41.992 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:102:PRO, CB: 32.103 ppm, CG: 27.346 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:105:PRO, CB: 34.501 ppm, CG: 27.346 ppm
       • Peptide_bond (pred. by CS): cis 71.1%, trans 28.9%
       • Peptide_bond (coordinates): trans
     • A:158:PRO, CB: 32.063 ppm, CG: 27.24 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:165:PRO, CB: 32.417 ppm, CG: 28.754 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:96:HIS, CG: None ppm, CD2: 119.887 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 78.2%, tau-tautomer 20.5%, pi-tautomer 1.4%
       • Tautomeric_state (coordinates): biprotonated
     • A:111:HIS, CG: None ppm, CD2: 119.972 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 79.5%, tau-tautomer 19.0%, pi-tautomer 1.5%
       • Tautomeric_state (coordinates): biprotonated
     • A:140:HIS, CG: None ppm, CD2: 120.146 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 81.8%, tau-tautomer 16.3%, pi-tautomer 1.8%
       • Tautomeric_state (coordinates): biprotonated
     • A:155:HIS, CG: None ppm, CD2: 119.873 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 77.9%, tau-tautomer 20.7%, pi-tautomer 1.4%
       • Tautomeric_state (coordinates): biprotonated
     • A:187:HIS, CG: None ppm, CD2: 118.199 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 26.2%, tau-tautomer 73.6%, pi-tautomer 0.2%
       • Tautomeric_state (coordinates): biprotonated
   • Rotameric state of ILE , LEU, and VAL
     • A:121:VAL, CG1: 20.603 ppm, CG2: 21.165 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.9%, trans 30.1%, gauche- 21.9%
       • Rotameric_state (coordinates): trans
     • A:122:VAL, CG1: 20.619 ppm, CG2: 21.177 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.7%, trans 30.3%, gauche- 21.9%
       • Rotameric_state (coordinates): gauche-
     • A:125:LEU, CD1: 23.406 ppm, CD2: 24.596 ppm
       • Rotameric_state (pred. by CS): gauche+ 61.9%, trans 38.1%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:130:LEU, CD1: 21.634 ppm, CD2: 25.68 ppm
       • Rotameric_state (pred. by CS): gauche+ 90.5%, trans 9.5%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:138:ILE, CD1: 11.28 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.7%, trans 34.3%, gauche- 64.0%
       • Rotameric_state (coordinates): gauche-
     • A:139:ILE, CD1: 12.5 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 55.4%, gauche- 41.8%
       • Rotameric_state (coordinates): gauche-
     • A:161:VAL, CG1: 18.501 ppm, CG2: 23.481 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.9%, trans 31.5%, gauche- 2.7%
       • Rotameric_state (coordinates): gauche-
     • A:176:VAL, CG1: 21.79 ppm, CG2: 24.664 ppm
       • Rotameric_state (pred. by CS): gauche+ 22.6%, trans 73.1%, gauche- 4.3%
       • Rotameric_state (coordinates): trans
     • A:180:VAL, CG1: 21.757 ppm, CG2: 23.436 ppm
       • Rotameric_state (pred. by CS): gauche+ 28.5%, trans 62.1%, gauche- 9.4%
       • Rotameric_state (coordinates): gauche-
     • A:182:ILE, CD1: 11.373 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.8%, trans 35.9%, gauche- 62.3%
       • Rotameric_state (coordinates): gauche+
     • A:184:ILE, CD1: 13.361 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.4%, gauche- 26.2%
       • Rotameric_state (coordinates): gauche+
     • A:189:VAL, CG1: 20.983 ppm, CG2: 21.953 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.4%, trans 40.6%, gauche- 17.0%
       • Rotameric_state (coordinates): trans
     • A:203:VAL, CG1: 21.128 ppm, CG2: 22.679 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.5%, trans 49.4%, gauche- 12.1%
       • Rotameric_state (coordinates): gauche-
     • A:209:VAL, CG1: 20.829 ppm, CG2: 23.999 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.5%, trans 59.5%, gauche- 5.0%
       • Rotameric_state (coordinates): gauche-
     • A:210:VAL, CG1: 21.757 ppm, CG2: 24.842 ppm
       • Rotameric_state (pred. by CS): gauche+ 22.1%, trans 74.2%, gauche- 3.7%
       • Rotameric_state (coordinates): gauche+
     • A:215:ILE, CD1: 14.017 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 81.7%, gauche- 14.2%
       • Rotameric_state (coordinates): trans
   • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 145, Sequence coverage: 90.3%

     90------100-------110-------120-------130-------140-------150-------160-------170-------180-------19
     GQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITIKQHTV
     ||  ||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||| |||    ||||||||||||||||||
     GQ..GTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSR.IIHFGSDYEDRYYRENMHRYPNQVYY.PMD....QNNFVHDCVNITIKQHTV
     90------100-------110-------120-------130-------140-------150-------160-------170-------180-------19
     
     0-------200-------210-------220-------230----
     TTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYGGHHHHHH
     |||||||||||||||||||||||||||||||||||||||      
     TTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYGG      
     0-------200-------210-------220--------      
     

   • Total number of restraints: 2358
     • Intra-residue restraints, i = j : 580
     • Sequential restraints, | i - j | = 1 : 673
       • Backbone-backbone: 167
       • Backbone-side chain: 369
       • Side chain-side chain: 137
     • Medium range restraints, 1 < | i - j | < 5 : 585
       • Backbone-backbone: 143
       • Backbone-side chain: 270
       • Side chain-side chain: 172
     • Long range restraints, | i - j | >= 5 : 520
   • Weight of restraints: 1.0 (2358)
     • Intra-residue restraints, i = j : 1.0 (580)
     • Sequential restraints, | i - j | = 1 : 1.0 (673)
       • Backbone-backbone: 1.0 (167)
       • Backbone-side chain: 1.0 (369)
       • Side chain-side chain: 1.0 (137)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (585)
       • Backbone-backbone: 1.0 (143)
       • Backbone-side chain: 1.0 (270)
       • Side chain-side chain: 1.0 (172)
     • Long range restraints, | i - j | >= 5 : 1.0 (520)
   • Potential type of restraints: square-well-parabolic (2358)
     • Intra-residue restraints, i = j : square-well-parabolic (580)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (673)
       • Backbone-backbone: square-well-parabolic (167)
       • Backbone-side chain: square-well-parabolic (369)
       • Side chain-side chain: square-well-parabolic (137)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (585)
       • Backbone-backbone: square-well-parabolic (143)
       • Backbone-side chain: square-well-parabolic (270)
       • Side chain-side chain: square-well-parabolic (172)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (520)
   • Range of distance target values: 1.11, 3.1 (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: 145, Sequence coverage: 62.1%

     90------100-------110-------120-------130-------140-------150-------160-------170-------180-------19
     GQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITIKQHTV
                                          |||||||||||||||||||||||||||||||||||||||           |||||||||||||
     .....................................GYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRP...........HDCVNITIKQHTV
     90------100-------110-------120-------130-------140-------150-------160-------170-------180-------19
     
     0-------200-------210-------220-------230----
     TTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYGGHHHHHH
     |||||| ||||||||||||||||||||||||||||||||      
     TTTTKG.NFTETDVKMMERVVEQMCITQYERESQAYYGG      
     0-------200-------210-------220--------      
     

   • Total number of restraints: 152
     • Phi angle constraints: 76
     • Psi angle constraints: 76
   • Total number of restraints per polymer type: 152
     • Protein: 152
   • Weight of restraints: 1.0 (152)
     • Phi angle constraints: 1.0 (76)
     • Psi angle constraints: 1.0 (76)
   • Potential type of restraints: square-well-parabolic (152)
     • Phi angle constraints: square-well-parabolic (76)
     • Psi angle constraints: square-well-parabolic (76)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A