data_5439
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5439
_Entry.Title
;
pKa determinations for P4-Asp OMTKY3 (not salt added)
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2002-07-04
_Entry.Accession_date 2002-07-05
_Entry.Last_release_date 2002-07-05
_Entry.Original_release_date 2002-07-05
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Jikui Song . . . . 5439
2 Michael Laskowski . . Jr. . 5439
3 Mohammad Qasim . A. . . 5439
4 John Markley . L. . . 5439
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'pH NMR parameter values' 80 5439
'pKa values' 6 5439
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2003-03-20 . original BMRB . 5439
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 4864 'Chemical shifts of OMTKY3.' 5439
BMRB 5411 'pKa value of OMTKY3' 5439
BMRB 5412 "pKa value of P2'-Lys OMTKY3" 5439
BMRB 5413 "pKa value of P2'-His OMTKY3" 5439
BMRB 5414 "pKa value of P2'-GLU OMTKY3" 5439
BMRB 5415 "pKa value of P2'-Asp OMTKY3" 5439
BMRB 5416 "pKa value of P3'-Ala OMTKY3" 5439
BMRB 5417 "pKa value of P3'-Asp OMTKY3" 5439
BMRB 5418 "pKa value of P3'-Glu OMTKY3" 5439
BMRB 5419 "pKa value of P3'-His OMTKY3" 5439
BMRB 5420 "pKa value of P3'-Lys OMTKY3" 5439
BMRB 5421 "pKa value of P1'-Asp OMTKY3" 5439
BMRB 5422 "pKa value of P1'-His OMTKY3" 5439
BMRB 5423 "pKa value of P1'-Lys OMTKY3" 5439
BMRB 5424 'pKa value of P1-Asp OMTKY3' 5439
BMRB 5425 'pKa value of P1-Glu OMTKY3' 5439
BMRB 5426 'pKa value of P1-Gly OMTKY3' 5439
BMRB 5427 'pKa value of P1-Ala OMTKY3' 5439
BMRB 5428 'pKa value of P1-His OMTKY3' 5439
BMRB 5429 'pKa value of P1-Lys OMTKY3' 5439
BMRB 5430 'pKa value of P2-Asp OMTKY3' 5439
BMRB 5431 'pKa value of P2-Glu OMTKY3' 5439
BMRB 5432 'pKa value of P2-Val OMTKY3' 5439
BMRB 5433 'pKa value of P2-His OMTKY3' 5439
BMRB 5434 'pKa value of P2-Lys OMTKY3' 5439
BMRB 5435 'pKa value of P4-Asp OMTKY3' 5439
BMRB 5436 'pKa value of P4-Glu OMTKY3' 5439
BMRB 5437 'pKa value of P4-His OMTKY3' 5439
BMRB 5438 'pKa value of P4-Lys OMTKY3' 5439
BMRB 5440 'pKa value of P5-Asp OMTKY3' 5439
BMRB 5441 'pKa value of P5-Glu OMTKY3' 5439
BMRB 5442 'pKa value of P5-His OMTKY3' 5439
BMRB 5443 'pKa value of P6-Asp OMTKY3' 5439
BMRB 5444 'pKa value of P6-Glu OMTKY3' 5439
BMRB 5445 'pKa value of P6-His OMTKY3' 5439
BMRB 5446 "pKa value of P2-Val,P3'-Ala OMTKY3" 5439
BMRB 5447 'pKa value of P8-Phe,P6-Asp OMTKY3' 5439
BMRB 5448 'pKa value of OMTKY3 (no salt added)' 5439
BMRB 5449 'pKa value of P5-His OMTKY3 (no salt added)' 5439
BMRB 5450 'pKa value of P4-Glu OMTKY3 (no salt added)' 5439
BMRB 5451 'pKa value of AAPD' 5439
BMRB 5452 'pKa value of AAPE' 5439
BMRB 5453 'pKa value of AAPK' 5439
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5439
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 22515402
_Citation.DOI .
_Citation.PubMed_ID 12627950
_Citation.Full_citation .
_Citation.Title
;
NMR Determination of pKa Values for Asp, Glu, His, and Lys Mutants at Each Variable
Contiguous Enzyme-inhibitor Contact Position of the Turkey Ovomucoid Third Domain
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 42
_Citation.Journal_issue 10
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 2847
_Citation.Page_last 2856
_Citation.Year 2003
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Jikui Song . . . . 5439 1
2 Michael Laskowski . . Jr. . 5439 1
3 Mohammad Qasim . A. . . 5439 1
4 John Markley . L. . . 5439 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
NMR 5439 1
Ovomucoid 5439 1
pKa 5439 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_OMTKY3
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_OMTKY3
_Assembly.Entry_ID 5439
_Assembly.ID 1
_Assembly.Name 'P4-Asp OMTKY3'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'all disulfide bound'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 5439 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'P4-Asp OMTKY3' 1 $OMTKY3 . . . native . . . . . 5439 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_asym_ID_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 5439 1
2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 5439 1
3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . . . 5439 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
OMTKY3 abbreviation 5439 1
'P4-Asp OMTKY3' system 5439 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_OMTKY3
_Entity.Sf_category entity
_Entity.Sf_framecode OMTKY3
_Entity.Entry_ID 5439
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'P4-Asp Turkey Ovomucoid Third Domain'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
VDCSEYPKPDCTLEYRPLCG
SDNKTYGNKCNFCNAVVESN
GTLTLSHFGKC
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 51
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
. . BMRB 1374 . 'ovomucoid third domain' . . . . . 74.51 38 100.00 100.00 6.58e-14 . . . . 5439 1
. . BMRB 1375 . 'ovomucoid third domain' . . . . . 74.51 38 100.00 100.00 6.58e-14 . . . . 5439 1
. . BMRB 4068 . 'turkey ovomucoid third domain' . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . BMRB 42 . 'ovomucoid third domain' . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . BMRB 4864 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . BMRB 4865 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . BMRB 507 . 'ovomucoid third domain' . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . BMRB 5411 . 'Turkey Ovomucoid Third Domain' . . . . . 100.00 51 98.04 98.04 3.54e-21 . . . . 5439 1
. . BMRB 5435 . 'P4-Asp Turkey Ovomucoid Third Domain' . . . . . 100.00 51 98.04 100.00 1.80e-21 . . . . 5439 1
. . BMRB 5438 . 'P4-Lys Turkey Ovomucoid Third Domain' . . . . . 100.00 51 98.04 98.04 3.29e-21 . . . . 5439 1
. . BMRB 5448 . 'Turkey Ovomucoid Third Domain' . . . . . 100.00 51 98.04 98.04 3.54e-21 . . . . 5439 1
. . BMRB 5518 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . BMRB 5520 . 'Ovomucoid Third Domain from Turkey' . . . . . 74.51 38 100.00 100.00 6.58e-14 . . . . 5439 1
. . PDB 1CHO .
;
Crystal And Molecular Structures Of The Complex Of Alpha- Chymotrypsin With Its Inhibitor Turkey Ovomucoid Third Domain At 1.8 Angstroms Resolution
;
. . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . PDB 1OMT .
;
Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Standard Noesy Analysis)
;
. . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . PDB 1OMU .
;
Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Refined Model Using Network Editing Analysis)
;
. . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . PDB 1PPF .
;
X-Ray Crystal Structure Of The Complex Of Human Leukocyte Elastase (Pmn Elastase) And The Third Domain Of The Turkey Ovomucoid Inhibitor
;
. . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . PDB 1R0R .
;
1.1 Angstrom Resolution Structure Of The Complex Between The Protein Inhibitor, Omtky3, And The Serine Protease, Subtilisin Carlsberg
;
. . . . . 100.00 51 98.04 98.04 3.54e-21 . . . . 5439 1
. . PDB 1SGR . 'Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' . . . . . 100.00 51 98.04 98.04 3.54e-21 . . . . 5439 1
. . PDB 1TUR . 'Solution Structure Of Turkey Ovomucoid Third Domain As Determined From Nuclear Magnetic Resonance Data' . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . PDB 1TUS .
;
Solution Structure Of Reactive-Site Hydrolyzed Turkey Ovomucoid Third Domain By Nuclear Magnetic Resonance And Distance Geometry Methods
;
. . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . PDB 2GKR . 'Crystal Structure Of The N-Terminally Truncated Omtky3- Del(1-5)' . . . . . 100.00 51 98.04 98.04 3.54e-21 . . . . 5439 1
. . PDB 3SGB .
;
Structure Of The Complex Of Streptomyces Griseus Protease B And The Third Domain Of The Turkey Ovomucoid Inhibitor At 1.8 Angstroms Resolution
;
. . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . SWISS-PROT P05589 . Ovomucoid . . . . . 100.00 56 98.04 98.04 1.10e-21 . . . . 5439 1
. . SWISS-PROT P52245 . Ovomucoid . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
. . SWISS-PROT P68436 . Ovomucoid . . . . . 100.00 56 98.04 98.04 1.71e-21 . . . . 5439 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
OMTKY3 abbreviation 5439 1
'P4-Asp Turkey Ovomucoid Third Domain' common 5439 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 6 VAL . 5439 1
2 7 ASP . 5439 1
3 8 CYS . 5439 1
4 9 SER . 5439 1
5 10 GLU . 5439 1
6 11 TYR . 5439 1
7 12 PRO . 5439 1
8 13 LYS . 5439 1
9 14 PRO . 5439 1
10 15 ASP . 5439 1
11 16 CYS . 5439 1
12 17 THR . 5439 1
13 18 LEU . 5439 1
14 19 GLU . 5439 1
15 20 TYR . 5439 1
16 21 ARG . 5439 1
17 22 PRO . 5439 1
18 23 LEU . 5439 1
19 24 CYS . 5439 1
20 25 GLY . 5439 1
21 26 SER . 5439 1
22 27 ASP . 5439 1
23 28 ASN . 5439 1
24 29 LYS . 5439 1
25 30 THR . 5439 1
26 31 TYR . 5439 1
27 32 GLY . 5439 1
28 33 ASN . 5439 1
29 34 LYS . 5439 1
30 35 CYS . 5439 1
31 36 ASN . 5439 1
32 37 PHE . 5439 1
33 38 CYS . 5439 1
34 39 ASN . 5439 1
35 40 ALA . 5439 1
36 41 VAL . 5439 1
37 42 VAL . 5439 1
38 43 GLU . 5439 1
39 44 SER . 5439 1
40 45 ASN . 5439 1
41 46 GLY . 5439 1
42 47 THR . 5439 1
43 48 LEU . 5439 1
44 49 THR . 5439 1
45 50 LEU . 5439 1
46 51 SER . 5439 1
47 52 HIS . 5439 1
48 53 PHE . 5439 1
49 54 GLY . 5439 1
50 55 LYS . 5439 1
51 56 CYS . 5439 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. VAL 1 1 5439 1
. ASP 2 2 5439 1
. CYS 3 3 5439 1
. SER 4 4 5439 1
. GLU 5 5 5439 1
. TYR 6 6 5439 1
. PRO 7 7 5439 1
. LYS 8 8 5439 1
. PRO 9 9 5439 1
. ASP 10 10 5439 1
. CYS 11 11 5439 1
. THR 12 12 5439 1
. LEU 13 13 5439 1
. GLU 14 14 5439 1
. TYR 15 15 5439 1
. ARG 16 16 5439 1
. PRO 17 17 5439 1
. LEU 18 18 5439 1
. CYS 19 19 5439 1
. GLY 20 20 5439 1
. SER 21 21 5439 1
. ASP 22 22 5439 1
. ASN 23 23 5439 1
. LYS 24 24 5439 1
. THR 25 25 5439 1
. TYR 26 26 5439 1
. GLY 27 27 5439 1
. ASN 28 28 5439 1
. LYS 29 29 5439 1
. CYS 30 30 5439 1
. ASN 31 31 5439 1
. PHE 32 32 5439 1
. CYS 33 33 5439 1
. ASN 34 34 5439 1
. ALA 35 35 5439 1
. VAL 36 36 5439 1
. VAL 37 37 5439 1
. GLU 38 38 5439 1
. SER 39 39 5439 1
. ASN 40 40 5439 1
. GLY 41 41 5439 1
. THR 42 42 5439 1
. LEU 43 43 5439 1
. THR 44 44 5439 1
. LEU 45 45 5439 1
. SER 46 46 5439 1
. HIS 47 47 5439 1
. PHE 48 48 5439 1
. GLY 49 49 5439 1
. LYS 50 50 5439 1
. CYS 51 51 5439 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 5439
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $OMTKY3 . 9103 organism . 'Meleagris gallopavo' Turkey . . Eukaryota Metazoa Meleagris gallopavo . . . . . . . . . . . . . 5439 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 5439
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $OMTKY3 . 'recombinant technology' . . . . . . . . . . . . . . . . 5439 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5439
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'P4-Asp Turkey Ovomucoid Third Domain' . . . 1 $OMTKY3 . . 2 . . mM . . . . 5439 1
2 KCl . . . . . . . 0 . . mM . . . . 5439 1
3 DSS . . . . . . . 0.4 . . mM . . . . 5439 1
stop_
save_
#######################
# Sample conditions #
#######################
save_conditions_set_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode conditions_set_1
_Sample_condition_list.Entry_ID 5439
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0 . mM 5439 1
pH . 0.02 n/a 5439 1
temperature 298 1 K 5439 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_one
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_one
_NMR_spectrometer.Entry_ID 5439
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5439
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_one Bruker DMX . 500 . . . 5439 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 5439
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5439 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 5439
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5439 1
stop_
save_
#######################
# pH titration data #
#######################
save_pKa_OMTKY3_wt
_PH_titration_list.Sf_category pH_titration
_PH_titration_list.Sf_framecode pKa_OMTKY3_wt
_PH_titration_list.Entry_ID 5439
_PH_titration_list.ID 1
_PH_titration_list.Sample_condition_list_ID 1
_PH_titration_list.Sample_condition_list_label $conditions_set_1
_PH_titration_list.Expt_observed_param 'chemical shift'
_PH_titration_list.Details .
_PH_titration_list.Text_data_format .
_PH_titration_list.Text_data .
loop_
_PH_titration_experiment.Experiment_ID
_PH_titration_experiment.Experiment_name
_PH_titration_experiment.Sample_ID
_PH_titration_experiment.Sample_label
_PH_titration_experiment.Sample_state
_PH_titration_experiment.Entry_ID
_PH_titration_experiment.PH_titration_list_ID
1 TOCSY 1 $sample_1 . 5439 1
stop_
loop_
_PH_titr_result.ID
_PH_titr_result.Atm_obs_assembly_atom_ID
_PH_titr_result.Atm_obs_entity_assembly_ID
_PH_titr_result.Atm_obs_entity_ID
_PH_titr_result.Atm_obs_comp_index_ID
_PH_titr_result.Atm_obs_seq_ID
_PH_titr_result.Atm_obs_comp_ID
_PH_titr_result.Atm_obs_atom_ID
_PH_titr_result.Atm_obs_atom_type
_PH_titr_result.Atm_obs_atom_isotope_number
_PH_titr_result.Atm_obs_auth_entity_assembly_ID
_PH_titr_result.Atm_obs_auth_seq_ID
_PH_titr_result.Atm_obs_auth_comp_ID
_PH_titr_result.Atm_obs_auth_atom_ID
_PH_titr_result.Atm_titr_assembly_atom_ID
_PH_titr_result.Atm_titr_entity_assembly_ID
_PH_titr_result.Atm_titr_entity_ID
_PH_titr_result.Atm_titr_comp_index_ID
_PH_titr_result.Atm_titr_seq_ID
_PH_titr_result.Atm_titr_comp_ID
_PH_titr_result.Atm_titr_atom_ID
_PH_titr_result.Atm_titr_atom_type
_PH_titr_result.Atm_titr_atom_isotope_number
_PH_titr_result.Atm_titr_auth_entity_assembly_ID
_PH_titr_result.Atm_titr_auth_seq_ID
_PH_titr_result.Atm_titr_auth_comp_ID
_PH_titr_result.Atm_titr_auth_atom_ID
_PH_titr_result.Hill_coeff_val
_PH_titr_result.Hill_coeff_val_fit_err
_PH_titr_result.High_PH_param_fit_val
_PH_titr_result.High_PH_param_fit_val_err
_PH_titr_result.Low_PH_param_fit_val
_PH_titr_result.Low_PH_param_fit_val_err
_PH_titr_result.PKa_val
_PH_titr_result.PKa_val_fit_err
_PH_titr_result.PHmid_val
_PH_titr_result.PHmid_val_fit_err
_PH_titr_result.Entry_ID
_PH_titr_result.PH_titration_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.20 0.12 2.14 . 2.38 . . . 4.18 0.04 5439 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.86 0.11 2.60 . 2.78 . . . 3.92 0.03 5439 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.03 0.05 3.00 . 3.46 . . . 2.43 0.03 5439 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.22 0.09 8.20 . 8.38 . . . 3.54 0.03 5439 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.15 0.04 8.17 . 7.69 . . . 3.43 0.02 5439 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.07 0.14 2.45 . 2.63 . . . 4.45 0.06 5439 1
stop_
save_
save_pKa_chemical_shifts
_PH_param_list.Sf_category pH_param_list
_PH_param_list.Sf_framecode pKa_chemical_shifts
_PH_param_list.Entry_ID 5439
_PH_param_list.ID 1
_PH_param_list.PH_titration_list_ID 1
_PH_param_list.PH_titration_list_label $pKa_OMTKY3_wt
_PH_param_list.Observed_NMR_param .
_PH_param_list.Details .
_PH_param_list.Text_data_format .
_PH_param_list.Text_data .
loop_
_PH_param.ID
_PH_param.PH_titr_result_ID
_PH_param.PH_val
_PH_param.PH_val_err
_PH_param.Observed_NMR_param_val
_PH_param.Observed_NMR_param_val_err
_PH_param.Entry_ID
_PH_param.PH_param_list_ID
1 . . . 2.14 0.02 5439 1
2 . . . 2.141 0.02 5439 1
3 . . . 2.148 0.02 5439 1
4 . . . 2.149 0.02 5439 1
5 . . . 2.194 0.02 5439 1
6 . . . 2.223 0.02 5439 1
7 . . . 2.268 0.02 5439 1
8 . . . 2.32 0.02 5439 1
9 . . . 2.354 0.02 5439 1
10 . . . 2.356 0.02 5439 1
11 . . . 2.384 0.02 5439 1
12 . . . 2.373 0.02 5439 1
13 . . . 2.385 0.02 5439 1
14 . . . 2.602 0.02 5439 1
15 . . . 2.6 0.02 5439 1
16 . . . 2.601 0.02 5439 1
17 . . . 2.598 0.02 5439 1
18 . . . 2.607 0.02 5439 1
19 . . . 2.631 0.02 5439 1
20 . . . 2.659 0.02 5439 1
21 . . . 2.688 0.02 5439 1
22 . . . 2.708 0.02 5439 1
23 . . . 2.728 0.02 5439 1
24 . . . 2.742 0.02 5439 1
25 . . . 2.770 0.02 5439 1
26 . . . 2.768 0.02 5439 1
27 . . . 2.779 0.02 5439 1
28 . . . 2.602 0.02 5439 1
29 . . . 2.6 0.02 5439 1
30 . . . 2.601 0.02 5439 1
31 . . . 2.598 0.02 5439 1
32 . . . 2.607 0.02 5439 1
33 . . . 2.631 0.02 5439 1
34 . . . 2.659 0.02 5439 1
35 . . . 2.705 0.02 5439 1
36 . . . 2.773 0.02 5439 1
37 . . . 2.822 0.02 5439 1
38 . . . 2.852 0.02 5439 1
39 . . . 2.888 0.02 5439 1
40 . . . 2.882 0.02 5439 1
41 . . . 2.897 0.02 5439 1
42 . . . 8.205 0.02 5439 1
43 . . . 8.200 0.02 5439 1
44 . . . 8.202 0.02 5439 1
45 . . . 8.192 0.02 5439 1
46 . . . 8.206 0.02 5439 1
47 . . . 8.212 0.02 5439 1
48 . . . 8.233 0.02 5439 1
49 . . . 8.258 0.02 5439 1
50 . . . 8.297 0.02 5439 1
51 . . . 8.343 0.02 5439 1
52 . . . 8.368 0.02 5439 1
53 . . . 8.376 0.02 5439 1
54 . . . 8.38 0.02 5439 1
55 . . . 8.172 0.02 5439 1
56 . . . 8.171 0.02 5439 1
57 . . . 8.173 0.02 5439 1
58 . . . 8.174 0.02 5439 1
59 . . . 8.162 0.02 5439 1
60 . . . 8.156 0.02 5439 1
61 . . . 8.141 0.02 5439 1
62 . . . 8.109 0.02 5439 1
63 . . . 8.044 0.02 5439 1
64 . . . 7.95 0.02 5439 1
65 . . . 7.824 0.02 5439 1
66 . . . 7.756 0.02 5439 1
67 . . . 7.716 0.02 5439 1
68 . . . 7.699 0.02 5439 1
69 . . . 2.452 0.02 5439 1
70 . . . 2.452 0.02 5439 1
71 . . . 2.483 0.02 5439 1
72 . . . 2.513 0.02 5439 1
73 . . . 2.539 0.02 5439 1
74 . . . 2.579 0.02 5439 1
75 . . . 2.6 0.02 5439 1
76 . . . 2.614 0.02 5439 1
77 . . . 2.62 0.02 5439 1
78 . . . 2.631 0.02 5439 1
79 . . . 2.622 0.02 5439 1
80 . . . 2.631 0.02 5439 1
stop_
save_