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
MSDNNGTPEPQVETTSVFRADLLKEMESSTGTAPASTGAENLPAGSALLVVKRGPNAGARFLLDQPTTTAGRHPESDIFLDDVTVSRRHAEFRINEGEFE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MSDNNGTPEPQVETTSVFRADLLKEMESSTGTAPASTGAENLPAGSALLVVKRGPNAGARFLLDQPTTTAGRHPESDIFLDDVTVSRRHAEFRINEGEFE

-------110-------120-------130-------140---
VVDVGSLNGTYVNREPRNAQVMQTGDEIQIGKFRLVFLAGPAE
|||||||||||||||||||||||||||||||||||||||||||
VVDVGSLNGTYVNREPRNAQVMQTGDEIQIGKFRLVFLAGPAE

Chain assignments

Content subtype: combined_16039_2kb4.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 143, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     MSDNNGTPEPQVETTSVFRADLLKEMESSTGTAPASTGAENLPAGSALLVVKRGPNAGARFLLDQPTTTAGRHPESDIFLDDVTVSRRHAEFRINEGEFE
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     MSDNNGTPEPQVETTSVFRADLLKEMESSTGTAPASTGAENLPAGSALLVVKRGPNAGARFLLDQPTTTAGRHPESDIFLDDVTVSRRHAEFRINEGEFE
     
     -------110-------120-------130-------140---
     VVDVGSLNGTYVNREPRNAQVMQTGDEIQIGKFRLVFLAGPAE
     |||||||||||||||||||||||||||||||||||||||||||
     VVDVGSLNGTYVNREPRNAQVMQTGDEIQIGKFRLVFLAGPAE
     

   • Total number of assignments
     • ¹H chemical shifts: 806
     • ¹⁵N chemical shifts: 145
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         89	HIS	HE2	10.941
         89	HIS	NE2	168.311

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	812	804	99.0
         15N chemical shifts	157	144	91.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	290	288	99.3
         15N chemical shifts	134	133	99.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	522	516	98.9
         15N chemical shifts	23	11	47.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	82	82	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	43	43	100.0

   • Tautomeric state of HIS
     • A:89:HIS, CG: None ppm, CD2: None ppm, ND1: None ppm, ND2: 168.311 ppm
       • Tautomeric_state (pred. by CS): tau-tautomer
       • Tautomeric_state (coordinates): tau-tautomer
   • 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: Warning
   • Experiment type: undefined
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 143, Sequence coverage: 92.3%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     MSDNNGTPEPQVETTSVFRADLLKEMESSTGTAPASTGAENLPAGSALLVVKRGPNAGARFLLDQPTTTAGRHPESDIFLDDVTVSRRHAEFRINEGEFE
       ||  ||||||||||||||||||      |||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||
     ..DN..TPEPQVETTSVFRADLLK......GTAPASTGAENLPAGSALLVVKRGPNAGARFLLDQPTTTAGRHPESDIFLDDVTVS.RHAEFRINEGEFE
     
     -------110-------120-------130-------140---
     VVDVGSLNGTYVNREPRNAQVMQTGDEIQIGKFRLVFLAGPAE
     |||||||||||||||||||||||||||||||||||||||||||
     VVDVGSLNGTYVNREPRNAQVMQTGDEIQIGKFRLVFLAGPAE
     

   • Total number of restraints: 1332
     • Intra-residue restraints, i = j : 350
     • Sequential restraints, | i - j | = 1 : 551
       • Backbone-backbone: 159
       • Backbone-side chain: 388
       • Side chain-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 107
       • Backbone-backbone: 27
       • Backbone-side chain: 80
     • Long range restraints, | i - j | >= 5 : 264
     • Total hydrogen bond restraints: 60
       • O...H-x: 5
       • O...h-N: 5
       • Long range: 50
         • O...H-x: 25
         • O...h-N: 25
   • Weight of restraints: 1.0 (1332)
     • Intra-residue restraints, i = j : 1.0 (350)
     • Sequential restraints, | i - j | = 1 : 1.0 (551)
       • Backbone-backbone: 1.0 (159)
       • Backbone-side chain: 1.0 (388)
       • Side chain-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (107)
       • Backbone-backbone: 1.0 (27)
       • Backbone-side chain: 1.0 (80)
     • Long range restraints, | i - j | >= 5 : 1.0 (264)
     • Total hydrogen bond restraints: 1.0 (60)
       • O...H-x: 1.0 (5)
       • O...h-N: 1.0 (5)
       • Long range: 1.0 (50)
         • O...H-x: 1.0 (25)
         • O...h-N: 1.0 (25)
   • Potential type of restraints: square-well-parabolic (1332)
     • Intra-residue restraints, i = j : square-well-parabolic (350)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (551)
       • Backbone-backbone: square-well-parabolic (159)
       • Backbone-side chain: square-well-parabolic (388)
       • Side chain-side chain: square-well-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (107)
       • Backbone-backbone: square-well-parabolic (27)
       • Backbone-side chain: square-well-parabolic (80)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (264)
     • Total hydrogen bond restraints: square-well-parabolic (60)
       • O...H-x: square-well-parabolic (5)
       • O...h-N: square-well-parabolic (5)
       • Long range: square-well-parabolic (50)
         • O...H-x: square-well-parabolic (25)
         • O...h-N: square-well-parabolic (25)
   • Range of distance target values: 2.05, 4.79 (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: 143, Sequence coverage: 70.6%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     MSDNNGTPEPQVETTSVFRADLLKEMESSTGTAPASTGAENLPAGSALLVVKRGPNAGARFLLDQPTTTAGRHPESDIFLDDVTVSRRHAEFRINEGEFE
     |||  ||||| |||     |||        ||||   |||||  |||||||| |||  |||||| ||||   |||  |||   |||   ||||||| |||
     MSD..GTPEP.VET.....ADL........GTAP...GAENL..GSALLVVK.GPN..ARFLLD.PTTT...HPE..IFL...TVS...AEFRINE.EFE
     
     -------110-------120-------130-------140---
     VVDVGSLNGTYVNREPRNAQVMQTGDEIQIGKFRLVFLAGPAE
     |||| ||||||||||| |||||||||||||| ||||||  |||
     VVDV.SLNGTYVNREP.NAQVMQTGDEIQIG.FRLVFL..PAE
     

   • Total number of restraints: 110
     • Phi angle constraints: 55
     • Psi angle constraints: 55
   • Total number of restraints per polymer type: 110
     • Protein: 110
   • Weight of restraints: 1.0 (110)
     • Phi angle constraints: 1.0 (55)
     • Psi angle constraints: 1.0 (55)
   • Potential type of restraints: square-well-parabolic (110)
     • Phi angle constraints: square-well-parabolic (55)
     • Psi angle constraints: square-well-parabolic (55)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A