data_18148 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18148 _Entry.Title ; VEGFR2-Integrin B3 interaction ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-18 _Entry.Accession_date 2011-12-18 _Entry.Last_release_date 2012-03-02 _Entry.Original_release_date 2012-03-02 _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 . _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 Lalit Deshmukh . . . 18148 2 Olga Vinogradova . . . 18148 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18148 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 58 18148 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 . . 2012-03-02 2011-12-18 original author . 18148 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18148 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22363548 _Citation.Full_citation . _Citation.Title 'Integrin (3) Crosstalk with VEGFR Accommodating Tyrosine Phosphorylation as a Regulatory Switch.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _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 . _Citation.Page_last . _Citation.Year 2012 _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 Xiaoxia West . Z. . 18148 1 2 Nahum Meller . . . 18148 1 3 Nikolay Malinin . L. . 18148 1 4 Lalit Deshmukh . . . 18148 1 5 Julia Meller . . . 18148 1 6 Ganapati Mahabeleshwar . H. . 18148 1 7 Malory Weber . E. . 18148 1 8 Bethany Kerr . A. . 18148 1 9 Olga Vinogradova . . . 18148 1 10 Tatiana Byzova . V. . 18148 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Integrin 18148 1 'Tyrosine Phosphorylation' 18148 1 VEGFR 18148 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18148 _Assembly.ID 1 _Assembly.Name VEGFR-2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 VEGFR-2 1 $cytoplasmic_tail_of_VEGFR-2 A . yes native no no . . . 18148 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytoplasmic_tail_of_VEGFR-2 _Entity.Sf_category entity _Entity.Sf_framecode cytoplasmic_tail_of_VEGFR-2 _Entity.Entry_ID 18148 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cytoplasmic_tail_of_VEGFR-2 _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 ; LRTVKRANGGELKTGYLSIV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _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 no PDB 4AGC . "Crystal Structure Of Vegfr2 (Juxtamembrane And Kinase Domains) In Complex With Axitinib (Ag-013736) (N-Methyl-2-( 3-((E)-2-Pyri" . . . . . 95.00 353 100.00 100.00 7.92e-03 . . . . 18148 1 2 no PDB 4AGD . "Crystal Structure Of Vegfr2 (Juxtamembrane And Kinase Domains) In Complex With Sunitinib (Su11248) (N-2- Diethylaminoethyl)-5-(" . . . . . 95.00 353 100.00 100.00 7.92e-03 . . . . 18148 1 3 no PDB 4ASD . "Crystal Structure Of Vegfr2 (Juxtamembrane And Kinase Domains) In Complex With Sorafenib (Bay 43-9006)" . . . . . 95.00 353 100.00 100.00 7.92e-03 . . . . 18148 1 4 no PDB 4ASE . "Crystal Structure Of Vegfr2 (Juxtamembrane And Kinase Domains) In Complex With Tivozanib (Av-951)" . . . . . 95.00 353 100.00 100.00 7.92e-03 . . . . 18148 1 5 no DBJ BAD93138 . "kinase insert domain receptor (a type III receptor tyrosine kinase) variant [Homo sapiens]" . . . . . 100.00 1451 100.00 100.00 3.60e-03 . . . . 18148 1 6 no EMBL CAO79613 . "Vascular Endothelial Growth Factor Receptor 2 [Spalax judaei]" . . . . . 100.00 1316 100.00 100.00 3.56e-03 . . . . 18148 1 7 no GB AAB88005 . "KDR/flk-1 protein [Homo sapiens]" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 1 8 no GB AAC16450 . "vascular endothelial growth factor receptor 2 [Homo sapiens]" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 1 9 no GB AAI31823 . "Kinase insert domain receptor (a type III receptor tyrosine kinase) [Homo sapiens]" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 1 10 no GB ABB82619 . "VEGFR2 [Canis lupus familiaris]" . . . . . 100.00 1355 100.00 100.00 3.57e-03 . . . . 18148 1 11 no GB ACF37106 . "vascular endothelial growth factor receptor 2 [Sus scrofa]" . . . . . 100.00 648 100.00 100.00 3.26e-03 . . . . 18148 1 12 no REF NP_001041489 . "vascular endothelial growth factor receptor 2 precursor [Canis lupus familiaris]" . . . . . 100.00 1355 100.00 100.00 3.57e-03 . . . . 18148 1 13 no REF NP_001103470 . "vascular endothelial growth factor receptor 2 precursor [Bos taurus]" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 1 14 no REF NP_001182599 . "vascular endothelial growth factor receptor 2 precursor [Oryctolagus cuniculus]" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 1 15 no REF NP_001265494 . "vascular endothelial growth factor receptor 2 precursor [Ovis aries]" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 1 16 no REF NP_002244 . "vascular endothelial growth factor receptor 2 precursor [Homo sapiens]" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 1 17 no SP P35968 . "RecName: Full=Vascular endothelial growth factor receptor 2; Short=VEGFR-2; AltName: Full=Fetal liver kinase 1; Short=FLK-1; Al" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 1 18 no TPG DAA28658 . "TPA: kinase insert domain receptor [Bos taurus]" . . . . . 100.00 1356 100.00 100.00 3.57e-03 . . . . 18148 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 . LEU . 18148 1 2 . ARG . 18148 1 3 . THR . 18148 1 4 . VAL . 18148 1 5 . LYS . 18148 1 6 . ARG . 18148 1 7 . ALA . 18148 1 8 . ASN . 18148 1 9 . GLY . 18148 1 10 . GLY . 18148 1 11 . GLU . 18148 1 12 . LEU . 18148 1 13 . LYS . 18148 1 14 . THR . 18148 1 15 . GLY . 18148 1 16 . TYR . 18148 1 17 . LEU . 18148 1 18 . SER . 18148 1 19 . ILE . 18148 1 20 . VAL . 18148 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 . LEU 1 1 18148 1 . ARG 2 2 18148 1 . THR 3 3 18148 1 . VAL 4 4 18148 1 . LYS 5 5 18148 1 . ARG 6 6 18148 1 . ALA 7 7 18148 1 . ASN 8 8 18148 1 . GLY 9 9 18148 1 . GLY 10 10 18148 1 . GLU 11 11 18148 1 . LEU 12 12 18148 1 . LYS 13 13 18148 1 . THR 14 14 18148 1 . GLY 15 15 18148 1 . TYR 16 16 18148 1 . LEU 17 17 18148 1 . SER 18 18 18148 1 . ILE 19 19 18148 1 . VAL 20 20 18148 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 18148 _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 $cytoplasmic_tail_of_VEGFR-2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18148 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 18148 _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 $cytoplasmic_tail_of_VEGFR-2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18148 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18148 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'cytoplasmic tail of VEGFR-2' 'natural abundance' . . 1 $cytoplasmic_tail_of_VEGFR-2 . . 1 . . mM . . . . 18148 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18148 1 3 H20 'natural abundance' . . . . . . 95 . . % . . . . 18148 1 4 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 18148 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18148 1 6 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18148 1 7 'GST-tagged B3 integrin tail' 'natural abundance' . . . . . . 20 . . uM . . . . 18148 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 18148 _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 pH 6.1 . pH 18148 1 pressure 1 . atm 18148 1 temperature 273 . K 18148 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18148 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18148 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18148 1 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 18148 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with triple resonance cold-probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18148 _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 Varian INOVA . 600 'equipped with triple resonance cold-probe' . . 18148 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 18148 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18148 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18148 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 18148 _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 internal direct 1 . . . . . . . . . 18148 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 18148 _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-1H TOCSY' . . . 18148 1 2 '2D 1H-1H NOESY' . . . 18148 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 THR H H 1 8.358 0.020 . 1 . . . . 3 Thr H . 18148 1 2 . 1 1 3 3 THR HA H 1 4.343 0.002 . 1 . . . . 3 Thr HA . 18148 1 3 . 1 1 3 3 THR HB H 1 4.112 0.020 . 1 . . . . 3 Thr HB . 18148 1 4 . 1 1 3 3 THR HG21 H 1 1.159 0.004 . 1 . . . . 3 Thr HG21 . 18148 1 5 . 1 1 3 3 THR HG22 H 1 1.159 0.004 . 1 . . . . 3 Thr HG22 . 18148 1 6 . 1 1 3 3 THR HG23 H 1 1.159 0.004 . 1 . . . . 3 Thr HG23 . 18148 1 7 . 1 1 4 4 VAL H H 1 8.278 0.001 . 1 . . . . 4 Val H . 18148 1 8 . 1 1 4 4 VAL HA H 1 4.119 0.004 . 1 . . . . 4 Val HA . 18148 1 9 . 1 1 4 4 VAL HB H 1 2.025 0.005 . 1 . . . . 4 Val HB . 18148 1 10 . 1 1 5 5 LYS H H 1 8.426 0.001 . 1 . . . . 5 Lys H . 18148 1 11 . 1 1 5 5 LYS HA H 1 4.305 0.002 . 1 . . . . 5 Lys HA . 18148 1 12 . 1 1 7 7 ALA H H 1 8.480 0.001 . 1 . . . . 7 Ala H . 18148 1 13 . 1 1 7 7 ALA HA H 1 4.303 0.020 . 1 . . . . 7 Ala HA . 18148 1 14 . 1 1 7 7 ALA HB1 H 1 1.360 0.020 . 1 . . . . 7 Ala HB1 . 18148 1 15 . 1 1 7 7 ALA HB2 H 1 1.360 0.020 . 1 . . . . 7 Ala HB2 . 18148 1 16 . 1 1 7 7 ALA HB3 H 1 1.360 0.020 . 1 . . . . 7 Ala HB3 . 18148 1 17 . 1 1 8 8 ASN H H 1 8.517 0.020 . 1 . . . . 8 Asn H . 18148 1 18 . 1 1 8 8 ASN HA H 1 4.678 0.020 . 1 . . . . 8 Asn HA . 18148 1 19 . 1 1 8 8 ASN HD21 H 1 6.916 0.020 . 1 . . . . 8 Asn HD21 . 18148 1 20 . 1 1 8 8 ASN HD22 H 1 7.629 0.002 . 1 . . . . 8 Asn HD22 . 18148 1 21 . 1 1 9 9 GLY H H 1 8.448 0.020 . 1 . . . . 9 Gly H . 18148 1 22 . 1 1 10 10 GLY H H 1 8.281 0.020 . 1 . . . . 10 Gly H . 18148 1 23 . 1 1 11 11 GLU H H 1 8.395 0.001 . 1 . . . . 11 Glu H . 18148 1 24 . 1 1 11 11 GLU HA H 1 4.236 0.003 . 1 . . . . 11 Glu HA . 18148 1 25 . 1 1 12 12 LEU H H 1 8.281 0.001 . 1 . . . . 12 Leu H . 18148 1 26 . 1 1 12 12 LEU HA H 1 4.325 0.010 . 1 . . . . 12 Leu HA . 18148 1 27 . 1 1 13 13 LYS H H 1 8.364 0.006 . 1 . . . . 13 Lys H . 18148 1 28 . 1 1 13 13 LYS HA H 1 4.379 0.001 . 1 . . . . 13 Lys HA . 18148 1 29 . 1 1 14 14 THR H H 1 8.065 0.002 . 1 . . . . 14 Thr H . 18148 1 30 . 1 1 14 14 THR HA H 1 4.295 0.004 . 1 . . . . 14 Thr HA . 18148 1 31 . 1 1 14 14 THR HB H 1 4.160 0.008 . 1 . . . . 14 Thr HB . 18148 1 32 . 1 1 14 14 THR HG21 H 1 1.169 0.001 . 1 . . . . 14 Thr HG21 . 18148 1 33 . 1 1 14 14 THR HG22 H 1 1.169 0.001 . 1 . . . . 14 Thr HG22 . 18148 1 34 . 1 1 14 14 THR HG23 H 1 1.169 0.001 . 1 . . . . 14 Thr HG23 . 18148 1 35 . 1 1 15 15 GLY H H 1 8.395 0.000 . 1 . . . . 15 Gly H . 18148 1 36 . 1 1 16 16 TYR H H 1 8.025 0.001 . 1 . . . . 16 Tyr H . 18148 1 37 . 1 1 16 16 TYR HA H 1 4.526 0.007 . 1 . . . . 16 Tyr HA . 18148 1 38 . 1 1 16 16 TYR HD1 H 1 7.078 0.001 . 3 . . . . 16 Tyr HD1 . 18148 1 39 . 1 1 16 16 TYR HD2 H 1 7.078 0.001 . 3 . . . . 16 Tyr HD2 . 18148 1 40 . 1 1 16 16 TYR HE1 H 1 6.812 0.003 . 3 . . . . 16 Tyr HE1 . 18148 1 41 . 1 1 16 16 TYR HE2 H 1 6.812 0.003 . 3 . . . . 16 Tyr HE2 . 18148 1 42 . 1 1 17 17 LEU H H 1 8.103 0.001 . 1 . . . . 17 Leu H . 18148 1 43 . 1 1 17 17 LEU HA H 1 4.312 0.003 . 1 . . . . 17 Leu HA . 18148 1 44 . 1 1 17 17 LEU HG H 1 1.439 0.005 . 1 . . . . 17 Leu HG . 18148 1 45 . 1 1 18 18 SER H H 1 8.166 0.001 . 1 . . . . 18 Ser H . 18148 1 46 . 1 1 18 18 SER HA H 1 4.427 0.001 . 1 . . . . 18 Ser HA . 18148 1 47 . 1 1 19 19 ILE H H 1 8.126 0.001 . 1 . . . . 19 Ile H . 18148 1 48 . 1 1 19 19 ILE HA H 1 4.218 0.003 . 1 . . . . 19 Ile HA . 18148 1 49 . 1 1 19 19 ILE HB H 1 1.882 0.004 . 1 . . . . 19 Ile HB . 18148 1 50 . 1 1 19 19 ILE HG21 H 1 0.876 0.002 . 1 . . . . 19 Ile HG21 . 18148 1 51 . 1 1 19 19 ILE HG22 H 1 0.876 0.002 . 1 . . . . 19 Ile HG22 . 18148 1 52 . 1 1 19 19 ILE HG23 H 1 0.876 0.002 . 1 . . . . 19 Ile HG23 . 18148 1 53 . 1 1 19 19 ILE HD11 H 1 0.841 0.001 . 1 . . . . 19 Ile HD11 . 18148 1 54 . 1 1 19 19 ILE HD12 H 1 0.841 0.001 . 1 . . . . 19 Ile HD12 . 18148 1 55 . 1 1 19 19 ILE HD13 H 1 0.841 0.001 . 1 . . . . 19 Ile HD13 . 18148 1 56 . 1 1 20 20 VAL H H 1 7.676 0.002 . 1 . . . . 20 Val H . 18148 1 57 . 1 1 20 20 VAL HA H 1 4.025 0.003 . 1 . . . . 20 Val HA . 18148 1 58 . 1 1 20 20 VAL HB H 1 2.034 0.004 . 1 . . . . 20 Val HB . 18148 1 stop_ save_