data_18719 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18719 _Entry.Title ; Beta2 Integrin Cytoplasmic Tail 1H and 15N Chemical Shift ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-09-17 _Entry.Accession_date 2012-09-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'backbone 1H and 15N chemical shift assignments at pH 6.5 for the cytoplasmic tail of the beta2 integrin' _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.Entry_ID 1 Roman Bonet . . . 18719 2 Iain Campbell . D. . 18719 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18719 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 44 18719 '1H chemical shifts' 44 18719 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 2 . . 2014-02-17 2012-09-17 update BMRB 'update entry citation' 18719 1 . . 2013-07-25 2012-09-17 original author 'original release' 18719 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18718 'alpha 4 integrin tail' 18719 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18719 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23763993 _Citation.Full_citation . _Citation.Title 'Characterization of 14-3-3- Interactions with integrin tails.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 425 _Citation.Journal_issue 17 _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 3060 _Citation.Page_last 3072 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Roman Bonet . . . 18719 1 2 Ioannis Vakonakis . . . 18719 1 3 Iain Campbell . D. . 18719 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18719 _Assembly.ID 1 _Assembly.Name 'beta 2 integrin tail' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'beta 2 integrin tail' 1 $beta_2_integrin A . yes native no no . . . 18719 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta_2_integrin _Entity.Sf_category entity _Entity.Sf_framecode beta_2_integrin _Entity.Entry_ID 18719 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta_2_integrin _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 ; GPKALIHLSDLREYRRFEKE KLKSQWNNDNPLFKSATTTV MNPKFAES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Numbering should be 724-768 starting from the 3rd residue' _Entity.Polymer_author_seq_details 'This is the cytoplasmic tail of the alpha 4 integrin tail. The first two residues (GP) are a cloning artifact' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'integrin cytoplasmic domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5637.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 yes UNP P05107 . "Integrin beta-2" . . . . . . . . . . . . . . 18719 1 2 yes PIR IJHULM . "leukocyte adhesion protein beta chain (CD18) precursor - human" . . . . . . . . . . . . . . 18719 1 3 yes GB X64072.1 . "integrin beta-2 subunit" . . . . . . . . . . . . . . 18719 1 4 no PDB 2JF1 . "Crystal Structure Of The Filamin A Repeat 21 Complexed With The Integrin Beta2 Cytoplasmic Tail Peptide" . . . . . 72.92 35 100.00 100.00 1.11e-15 . . . . 18719 1 5 no DBJ BAD96225 . "integrin beta chain, beta 2 precursor variant [Homo sapiens]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 6 no DBJ BAG53190 . "unnamed protein product [Homo sapiens]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 7 no DBJ BAG64523 . "unnamed protein product [Homo sapiens]" . . . . . 95.83 700 100.00 100.00 2.91e-23 . . . . 18719 1 8 no DBJ BAI45957 . "integrin, beta 2 [synthetic construct]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 9 no EMBL CAA45427 . "integrin beta-2 subunit [Homo sapiens]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 10 no EMBL CAA68266 . "unnamed protein product [Homo sapiens]" . . . . . 95.83 761 100.00 100.00 3.32e-23 . . . . 18719 1 11 no EMBL CAB90553 . "cell surface adhesion glycoprotein (LFA-1/CR3/P150,959 beta subunit precursor) [Homo sapiens]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 12 no GB AAA59490 . "leukocyte adhesion protein beta-subunit precursor [Homo sapiens]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 13 no GB AAH05861 . "ITGB2 protein [Homo sapiens]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 14 no GB AAH21077 . "ITGB2 protein, partial [Homo sapiens]" . . . . . 95.83 758 100.00 100.00 3.30e-23 . . . . 18719 1 15 no GB AAP88748 . "integrin, beta 2 (antigen CD18 (p95), lymphocyte function-associated antigen 1; macrophage antigen 1 (mac-1) beta subunit) [syn" . . . . . 95.83 770 100.00 100.00 3.38e-23 . . . . 18719 1 16 no GB AAQ14924 . "leukocyte-associated molecule-1 beta subunit [Pan troglodytes]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 17 no REF NP_000202 . "integrin beta-2 isoform 1 precursor [Homo sapiens]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 18 no REF NP_001029294 . "integrin beta-2 precursor [Pan troglodytes]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 19 no REF NP_001120963 . "integrin beta-2 isoform 1 precursor [Homo sapiens]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 20 no REF NP_001290167 . "integrin beta-2 isoform 2 [Homo sapiens]" . . . . . 95.83 700 100.00 100.00 2.91e-23 . . . . 18719 1 21 no REF XP_003823870 . "PREDICTED: integrin beta-2 [Pan paniscus]" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 22 no SP P05107 . "RecName: Full=Integrin beta-2; AltName: Full=Cell surface adhesion glycoproteins LFA-1/CR3/p150,95 subunit beta; AltName: Full=" . . . . . 95.83 769 100.00 100.00 3.37e-23 . . . . 18719 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell adhesion' 18719 1 'cell migration' 18719 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 1 722 GLY . 18719 1 2 723 PRO . 18719 1 3 724 LYS . 18719 1 4 725 ALA . 18719 1 5 726 LEU . 18719 1 6 727 ILE . 18719 1 7 728 HIS . 18719 1 8 729 LEU . 18719 1 9 730 SER . 18719 1 10 731 ASP . 18719 1 11 732 LEU . 18719 1 12 733 ARG . 18719 1 13 734 GLU . 18719 1 14 735 TYR . 18719 1 15 736 ARG . 18719 1 16 737 ARG . 18719 1 17 738 PHE . 18719 1 18 739 GLU . 18719 1 19 740 LYS . 18719 1 20 741 GLU . 18719 1 21 742 LYS . 18719 1 22 743 LEU . 18719 1 23 744 LYS . 18719 1 24 745 SER . 18719 1 25 746 GLN . 18719 1 26 747 TRP . 18719 1 27 748 ASN . 18719 1 28 749 ASN . 18719 1 29 750 ASP . 18719 1 30 751 ASN . 18719 1 31 752 PRO . 18719 1 32 753 LEU . 18719 1 33 754 PHE . 18719 1 34 755 LYS . 18719 1 35 756 SER . 18719 1 36 757 ALA . 18719 1 37 758 THR . 18719 1 38 759 THR . 18719 1 39 760 THR . 18719 1 40 761 VAL . 18719 1 41 762 MET . 18719 1 42 763 ASN . 18719 1 43 764 PRO . 18719 1 44 765 LYS . 18719 1 45 766 PHE . 18719 1 46 767 ALA . 18719 1 47 768 GLU . 18719 1 48 769 SER . 18719 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 . GLY 1 1 18719 1 . PRO 2 2 18719 1 . LYS 3 3 18719 1 . ALA 4 4 18719 1 . LEU 5 5 18719 1 . ILE 6 6 18719 1 . HIS 7 7 18719 1 . LEU 8 8 18719 1 . SER 9 9 18719 1 . ASP 10 10 18719 1 . LEU 11 11 18719 1 . ARG 12 12 18719 1 . GLU 13 13 18719 1 . TYR 14 14 18719 1 . ARG 15 15 18719 1 . ARG 16 16 18719 1 . PHE 17 17 18719 1 . GLU 18 18 18719 1 . LYS 19 19 18719 1 . GLU 20 20 18719 1 . LYS 21 21 18719 1 . LEU 22 22 18719 1 . LYS 23 23 18719 1 . SER 24 24 18719 1 . GLN 25 25 18719 1 . TRP 26 26 18719 1 . ASN 27 27 18719 1 . ASN 28 28 18719 1 . ASP 29 29 18719 1 . ASN 30 30 18719 1 . PRO 31 31 18719 1 . LEU 32 32 18719 1 . PHE 33 33 18719 1 . LYS 34 34 18719 1 . SER 35 35 18719 1 . ALA 36 36 18719 1 . THR 37 37 18719 1 . THR 38 38 18719 1 . THR 39 39 18719 1 . VAL 40 40 18719 1 . MET 41 41 18719 1 . ASN 42 42 18719 1 . PRO 43 43 18719 1 . LYS 44 44 18719 1 . PHE 45 45 18719 1 . ALA 46 46 18719 1 . GLU 47 47 18719 1 . SER 48 48 18719 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 18719 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $beta_2_integrin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18719 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 18719 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $beta_2_integrin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET16-b . . . ; N-terminal His tag + 3C protease cleavage site ; . . 18719 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18719 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'beta 2 integrin' '[U-100% 13C; U-100% 15N]' . . 1 $beta_2_integrin . . 0.6 . . mM . . . . 18719 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18719 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18719 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 18719 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18719 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18719 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18719 _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' 70 . mM 18719 1 pH 6.5 . pH 18719 1 pressure 1 . atm 18719 1 temperature 298 . K 18719 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18719 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18719 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18719 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18719 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18719 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18719 2 'peak picking' 18719 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18719 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18719 _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_1 Bruker DMX . 500 'equipped with cryoprobe' . . 18719 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 18719 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18719 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18719 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18719 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18719 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18719 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18719 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18719 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18719 1 2 '3D CBCA(CO)NH' . . . 18719 1 3 '3D HNCACB' . . . 18719 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LYS H H 1 8.171 0.100 . 1 . . . . 724 LYS HN . 18719 1 2 . 1 1 3 3 LYS N N 15 120.236 0.300 . 1 . . . . 724 LYS N . 18719 1 3 . 1 1 4 4 ALA H H 1 8.273 0.100 . 1 . . . . 725 ALA HN . 18719 1 4 . 1 1 4 4 ALA N N 15 125.356 0.300 . 1 . . . . 725 ALA N . 18719 1 5 . 1 1 5 5 LEU H H 1 8.180 0.100 . 1 . . . . 726 LEU HN . 18719 1 6 . 1 1 5 5 LEU N N 15 121.874 0.300 . 1 . . . . 726 LEU N . 18719 1 7 . 1 1 6 6 ILE H H 1 7.961 0.100 . 1 . . . . 727 ILE HN . 18719 1 8 . 1 1 6 6 ILE N N 15 121.408 0.300 . 1 . . . . 727 ILE N . 18719 1 9 . 1 1 7 7 HIS H H 1 8.438 0.100 . 1 . . . . 728 HIS HN . 18719 1 10 . 1 1 7 7 HIS N N 15 123.703 0.300 . 1 . . . . 728 HIS N . 18719 1 11 . 1 1 8 8 LEU H H 1 8.218 0.100 . 1 . . . . 729 LEU HN . 18719 1 12 . 1 1 8 8 LEU N N 15 124.315 0.300 . 1 . . . . 729 LEU N . 18719 1 13 . 1 1 9 9 SER H H 1 8.308 0.100 . 1 . . . . 730 SER HN . 18719 1 14 . 1 1 9 9 SER N N 15 115.534 0.300 . 1 . . . . 730 SER N . 18719 1 15 . 1 1 10 10 ASP H H 1 8.194 0.100 . 1 . . . . 731 ASP HN . 18719 1 16 . 1 1 10 10 ASP N N 15 122.153 0.300 . 1 . . . . 731 ASP N . 18719 1 17 . 1 1 11 11 LEU H H 1 8.240 0.100 . 1 . . . . 732 LEU HN . 18719 1 18 . 1 1 11 11 LEU N N 15 120.556 0.300 . 1 . . . . 732 LEU N . 18719 1 19 . 1 1 12 12 ARG H H 1 8.139 0.100 . 1 . . . . 733 ARG HN . 18719 1 20 . 1 1 12 12 ARG N N 15 122.922 0.300 . 1 . . . . 733 ARG N . 18719 1 21 . 1 1 13 13 GLU H H 1 8.036 0.100 . 1 . . . . 734 GLU HN . 18719 1 22 . 1 1 13 13 GLU N N 15 121.333 0.300 . 1 . . . . 734 GLU N . 18719 1 23 . 1 1 14 14 TYR H H 1 8.081 0.100 . 1 . . . . 735 TYR HN . 18719 1 24 . 1 1 14 14 TYR N N 15 121.145 0.300 . 1 . . . . 735 TYR N . 18719 1 25 . 1 1 15 15 ARG H H 1 8.147 0.100 . 1 . . . . 736 ARG HN . 18719 1 26 . 1 1 15 15 ARG N N 15 121.534 0.300 . 1 . . . . 736 ARG N . 18719 1 27 . 1 1 16 16 ARG H H 1 8.253 0.100 . 1 . . . . 737 ARG HN . 18719 1 28 . 1 1 16 16 ARG N N 15 120.381 0.300 . 1 . . . . 737 ARG N . 18719 1 29 . 1 1 17 17 PHE H H 1 8.161 0.100 . 1 . . . . 738 PHE HN . 18719 1 30 . 1 1 17 17 PHE N N 15 120.296 0.300 . 1 . . . . 738 PHE N . 18719 1 31 . 1 1 18 18 GLU H H 1 8.180 0.100 . 1 . . . . 739 GLU HN . 18719 1 32 . 1 1 18 18 GLU N N 15 121.534 0.300 . 1 . . . . 739 GLU N . 18719 1 33 . 1 1 20 20 GLU H H 1 8.298 0.100 . 1 . . . . 741 GLU HN . 18719 1 34 . 1 1 20 20 GLU N N 15 120.582 0.300 . 1 . . . . 741 GLU N . 18719 1 35 . 1 1 21 21 LYS H H 1 8.151 0.100 . 1 . . . . 742 LYS HN . 18719 1 36 . 1 1 21 21 LYS N N 15 121.025 0.300 . 1 . . . . 742 LYS N . 18719 1 37 . 1 1 22 22 LEU H H 1 7.987 0.100 . 1 . . . . 743 LEU HN . 18719 1 38 . 1 1 22 22 LEU N N 15 121.806 0.300 . 1 . . . . 743 LEU N . 18719 1 39 . 1 1 23 23 LYS H H 1 8.102 0.100 . 1 . . . . 744 LYS HN . 18719 1 40 . 1 1 23 23 LYS N N 15 121.331 0.300 . 1 . . . . 744 LYS N . 18719 1 41 . 1 1 24 24 SER H H 1 8.140 0.100 . 1 . . . . 745 SER HN . 18719 1 42 . 1 1 24 24 SER N N 15 115.901 0.300 . 1 . . . . 745 SER N . 18719 1 43 . 1 1 25 25 GLN H H 1 8.208 0.100 . 1 . . . . 746 GLN HN . 18719 1 44 . 1 1 25 25 GLN N N 15 121.674 0.300 . 1 . . . . 746 GLN N . 18719 1 45 . 1 1 26 26 TRP H H 1 8.047 0.100 . 1 . . . . 747 TRP HN . 18719 1 46 . 1 1 26 26 TRP HE1 H 1 10.084 0.100 . 1 . . . . 747 TRP HE1 . 18719 1 47 . 1 1 26 26 TRP N N 15 121.436 0.300 . 1 . . . . 747 TRP N . 18719 1 48 . 1 1 26 26 TRP NE1 N 15 129.332 0.300 . 1 . . . . 747 TRP NE1 . 18719 1 49 . 1 1 27 27 ASN H H 1 8.085 0.100 . 1 . . . . 748 ASN HN . 18719 1 50 . 1 1 27 27 ASN N N 15 120.186 0.300 . 1 . . . . 748 ASN N . 18719 1 51 . 1 1 28 28 ASN H H 1 8.134 0.100 . 1 . . . . 749 ASN HN . 18719 1 52 . 1 1 28 28 ASN N N 15 118.869 0.300 . 1 . . . . 749 ASN N . 18719 1 53 . 1 1 29 29 ASP H H 1 8.195 0.100 . 1 . . . . 750 ASP HN . 18719 1 54 . 1 1 29 29 ASP N N 15 119.727 0.300 . 1 . . . . 750 ASP N . 18719 1 55 . 1 1 30 30 ASN H H 1 8.076 0.100 . 1 . . . . 751 ASN HN . 18719 1 56 . 1 1 30 30 ASN N N 15 119.511 0.300 . 1 . . . . 751 ASN N . 18719 1 57 . 1 1 32 32 LEU H H 1 8.069 0.100 . 1 . . . . 753 LEU HN . 18719 1 58 . 1 1 32 32 LEU N N 15 119.630 0.300 . 1 . . . . 753 LEU N . 18719 1 59 . 1 1 33 33 PHE H H 1 7.789 0.100 . 1 . . . . 754 PHE HN . 18719 1 60 . 1 1 33 33 PHE N N 15 119.358 0.300 . 1 . . . . 754 PHE N . 18719 1 61 . 1 1 34 34 LYS H H 1 7.938 0.100 . 1 . . . . 755 LYS HN . 18719 1 62 . 1 1 34 34 LYS N N 15 122.602 0.300 . 1 . . . . 755 LYS N . 18719 1 63 . 1 1 35 35 SER H H 1 8.186 0.100 . 1 . . . . 756 SER HN . 18719 1 64 . 1 1 35 35 SER N N 15 116.933 0.300 . 1 . . . . 756 SER N . 18719 1 65 . 1 1 36 36 ALA H H 1 8.369 0.100 . 1 . . . . 757 ALA HN . 18719 1 66 . 1 1 36 36 ALA N N 15 126.089 0.300 . 1 . . . . 757 ALA N . 18719 1 67 . 1 1 37 37 THR H H 1 8.133 0.100 . 1 . . . . 758 THR HN . 18719 1 68 . 1 1 37 37 THR N N 15 112.902 0.300 . 1 . . . . 758 THR N . 18719 1 69 . 1 1 38 38 THR H H 1 8.103 0.100 . 1 . . . . 759 THR HN . 18719 1 70 . 1 1 38 38 THR N N 15 116.363 0.300 . 1 . . . . 759 THR N . 18719 1 71 . 1 1 39 39 THR H H 1 8.168 0.100 . 1 . . . . 760 THR HN . 18719 1 72 . 1 1 39 39 THR N N 15 117.419 0.300 . 1 . . . . 760 THR N . 18719 1 73 . 1 1 40 40 VAL H H 1 8.145 0.100 . 1 . . . . 761 VAL HN . 18719 1 74 . 1 1 40 40 VAL N N 15 122.782 0.300 . 1 . . . . 761 VAL N . 18719 1 75 . 1 1 41 41 MET H H 1 8.398 0.100 . 1 . . . . 762 MET HN . 18719 1 76 . 1 1 41 41 MET N N 15 124.285 0.300 . 1 . . . . 762 MET N . 18719 1 77 . 1 1 42 42 ASN H H 1 8.410 0.100 . 1 . . . . 763 ASN HN . 18719 1 78 . 1 1 42 42 ASN N N 15 121.213 0.300 . 1 . . . . 763 ASN N . 18719 1 79 . 1 1 44 44 LYS H H 1 8.461 0.100 . 1 . . . . 765 LYS HN . 18719 1 80 . 1 1 44 44 LYS N N 15 122.082 0.300 . 1 . . . . 765 LYS N . 18719 1 81 . 1 1 45 45 PHE H H 1 8.038 0.100 . 1 . . . . 766 PHE HN . 18719 1 82 . 1 1 45 45 PHE N N 15 120.755 0.300 . 1 . . . . 766 PHE N . 18719 1 83 . 1 1 46 46 ALA H H 1 8.071 0.100 . 1 . . . . 767 ALA HN . 18719 1 84 . 1 1 46 46 ALA N N 15 125.101 0.300 . 1 . . . . 767 ALA N . 18719 1 85 . 1 1 47 47 GLU H H 1 8.272 0.100 . 1 . . . . 768 GLU HN . 18719 1 86 . 1 1 47 47 GLU N N 15 120.583 0.300 . 1 . . . . 768 GLU N . 18719 1 87 . 1 1 48 48 SER H H 1 7.910 0.100 . 1 . . . . 769 SER HN . 18719 1 88 . 1 1 48 48 SER N N 15 121.953 0.300 . 1 . . . . 769 SER N . 18719 1 stop_ save_