data_11004 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11004 _Entry.Title ; NMR Structure of Ebola fusion peptide in SDS micelles at pH 7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-05 _Entry.Accession_date 2007-07-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Monica Freitas . 'Santos de' . 11004 2 Luciane Gaspar . Pinto . 11004 3 Marcos Lorenzoni . . . 11004 4 Fabio Almeida . Ceneviva . 11004 5 Luzineide Tinoco . Wanderley . 11004 6 Marcius Almeida . Silva . 11004 7 Lenize Maia . Fernandes . 11004 8 Leo Degreve . . . 11004 9 'Ana Paula' Valente . . . 11004 10 Jerson Silva . Lima . 11004 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Ebola virus' . 11004 Filovirus . 11004 'Fusion Peptide' . 11004 'SDS micelles' . 11004 'Solution NMR' . 11004 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11004 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 95 11004 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 . . 2010-05-25 2007-07-05 update BMRB 'update entity name' 11004 1 . . 2008-06-25 2007-07-05 original author 'original release' 11004 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RLJ 'BMRB Entry Tracking System' 11004 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11004 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17545161 _Citation.Full_citation . _Citation.Title ; Structure of the Ebola fusion peptide in a membrane-mimetic environment and the interaction with lipid rafts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 37 _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 27306 _Citation.Page_last 27314 _Citation.Year 2007 _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 Monica Freitas . 'Santos de' . 11004 1 2 Luciane Gaspar . Pinto . 11004 1 3 Marcos Lorenzoni . . . 11004 1 4 Fabio Almeida . Ceneviva . 11004 1 5 Luzineide Tinoco . Wanderley . 11004 1 6 Marcius Almeida . Silva . 11004 1 7 Lenize Maia . Fernandes . 11004 1 8 Leo Degreve . . . 11004 1 9 'Ana Paula' Valente . . . 11004 1 10 Jerson Silva . Lima . 11004 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11004 _Assembly.ID 1 _Assembly.Name 'Ebola fusion peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'fusion peptide' 1 $entity A . yes native no no . . . 11004 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Membrane fusion' 11004 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11004 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'fusion peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GAAIGLAWIPYFGPAA _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Ebola fusion peptide' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1576.854 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 BMRB 17638 . Ebolavirus_Fusion_Loop_pH_5.5 . . . . . 100.00 54 100.00 100.00 6.05e-01 . . . . 11004 1 2 no BMRB 17639 . Ebolavirus_Fusion_Loop_pH_7.0 . . . . . 100.00 54 100.00 100.00 6.05e-01 . . . . 11004 1 3 no BMRB 19383 . entity . . . . . 100.00 54 100.00 100.00 6.17e-01 . . . . 11004 1 4 no PDB 2LCY . "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 5.5" . . . . . 100.00 54 100.00 100.00 6.05e-01 . . . . 11004 1 5 no PDB 2LCZ . "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 7.0" . . . . . 100.00 54 100.00 100.00 6.05e-01 . . . . 11004 1 6 no PDB 2MB1 . "Nmr Structure Of The Complete Internal Fusion Loop Mutant I544a From Ebolavirus Gp2 At Ph 5.5" . . . . . 100.00 54 100.00 100.00 6.17e-01 . . . . 11004 1 7 no PDB 2RLJ . "Nmr Structure Of Ebola Fusion Peptide In Sds Micelles At Ph 7" . . . . . 100.00 16 100.00 100.00 1.86e+00 . . . . 11004 1 8 no PDB 3CSY . "Crystal Structure Of The Trimeric Prefusion Ebola Virus Glycoprotein In Complex With A Neutralizing Antibody From A Human Survi" . . . . . 100.00 131 100.00 100.00 3.84e-01 . . . . 11004 1 9 no GB AAA96744 . "envelope glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 8.25e-02 . . . . 11004 1 10 no GB AAB37093 . "virion spike glycoprotein [Tai Forest ebolavirus]" . . . . . 100.00 676 100.00 100.00 1.29e-01 . . . . 11004 1 11 no GB AAB37095 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 1.05e-01 . . . . 11004 1 12 no GB AAB81004 . "glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 8.33e-02 . . . . 11004 1 13 no GB AAC54887 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 8.33e-02 . . . . 11004 1 14 no REF NP_066246 . "spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 8.33e-02 . . . . 11004 1 15 no REF YP_003815426 . "spike glycoprotein [Tai Forest ebolavirus]" . . . . . 100.00 676 100.00 100.00 1.27e-01 . . . . 11004 1 16 no REF YP_003815435 . "spike glycoprotein [Bundibugyo virus]" . . . . . 100.00 676 100.00 100.00 6.57e-02 . . . . 11004 1 17 no SP O11457 . "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" . . . . . 100.00 676 100.00 100.00 9.33e-02 . . . . 11004 1 18 no SP P87666 . "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" . . . . . 100.00 676 100.00 100.00 1.05e-01 . . . . 11004 1 19 no SP P87671 . "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" . . . . . 100.00 676 100.00 100.00 8.33e-02 . . . . 11004 1 20 no SP Q05320 . "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" . . . . . 100.00 676 100.00 100.00 8.33e-02 . . . . 11004 1 21 no SP Q66810 . "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" . . . . . 100.00 676 100.00 100.00 1.29e-01 . . . . 11004 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 . GLY . 11004 1 2 . ALA . 11004 1 3 . ALA . 11004 1 4 . ILE . 11004 1 5 . GLY . 11004 1 6 . LEU . 11004 1 7 . ALA . 11004 1 8 . TRP . 11004 1 9 . ILE . 11004 1 10 . PRO . 11004 1 11 . TYR . 11004 1 12 . PHE . 11004 1 13 . GLY . 11004 1 14 . PRO . 11004 1 15 . ALA . 11004 1 16 . ALA . 11004 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 11004 1 . ALA 2 2 11004 1 . ALA 3 3 11004 1 . ILE 4 4 11004 1 . GLY 5 5 11004 1 . LEU 6 6 11004 1 . ALA 7 7 11004 1 . TRP 8 8 11004 1 . ILE 9 9 11004 1 . PRO 10 10 11004 1 . TYR 11 11 11004 1 . PHE 12 12 11004 1 . GLY 13 13 11004 1 . PRO 14 14 11004 1 . ALA 15 15 11004 1 . ALA 16 16 11004 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 11004 _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 $entity . 205488 virus . 'Ebola virus' 'Ebola virus' . . Viruses . 'Ebola-like viruses' 'Ebola virus sp.' . . . . . . . . . . . . . . . . . . . . . 11004 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 11004 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'The Ebola fusion domain was purchased from Genemed' . . 11004 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11004 _Sample.ID 1 _Sample.Type micelle _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 'Ebola fusion peptide' 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 11004 1 2 SDS 'natural abundance' . . . . . . 400 . . mM . . . . 11004 1 3 'potassium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 11004 1 4 D2O . . . . . . . 10 . . % . . . . 11004 1 5 H2O . . . . . . . 90 . . % . . . . 11004 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 11004 _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' 0.015 . M 11004 1 pH 7 . pH 11004 1 pressure 1 . atm 11004 1 temperature 298 . K 11004 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 11004 _Software.ID 1 _Software.Name NMRDraw _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' . . 11004 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11004 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11004 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 11004 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11004 2 'peak picking' 11004 2 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 11004 _Software.ID 3 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 11004 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11004 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 11004 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 11004 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11004 4 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 11004 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 11004 _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 AMX . 600 . . . 11004 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 11004 _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 . . . . . . . . . . . . . . . . 11004 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11004 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 11004 _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 1.0 . . . . . . . . . 11004 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 11004 _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' 1 $sample_1 isotropic 11004 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11004 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 1 1 GLY HA2 H 1 4.005 . . 2 . . . . 1 GLY HA1 . 11004 1 2 . 1 1 1 1 GLY HA3 H 1 3.936 . . 2 . . . . 1 GLY HA2 . 11004 1 3 . 1 1 2 2 ALA H H 1 8.532 . . 1 . . . . 2 ALA HN . 11004 1 4 . 1 1 2 2 ALA HA H 1 4.409 . . 1 . . . . 2 ALA HA . 11004 1 5 . 1 1 2 2 ALA HB1 H 1 1.477 . . 1 . . . . 2 ALA HB1 . 11004 1 6 . 1 1 2 2 ALA HB2 H 1 1.477 . . 1 . . . . 2 ALA HB1 . 11004 1 7 . 1 1 2 2 ALA HB3 H 1 1.477 . . 1 . . . . 2 ALA HB1 . 11004 1 8 . 1 1 3 3 ALA H H 1 8.316 . . 1 . . . . 3 ALA HN . 11004 1 9 . 1 1 3 3 ALA HA H 1 4.392 . . 1 . . . . 3 ALA HA . 11004 1 10 . 1 1 3 3 ALA HB1 H 1 1.472 . . 1 . . . . 3 ALA HB1 . 11004 1 11 . 1 1 3 3 ALA HB2 H 1 1.472 . . 1 . . . . 3 ALA HB1 . 11004 1 12 . 1 1 3 3 ALA HB3 H 1 1.472 . . 1 . . . . 3 ALA HB1 . 11004 1 13 . 1 1 4 4 ILE H H 1 7.733 . . 1 . . . . 4 ILE HN . 11004 1 14 . 1 1 4 4 ILE HA H 1 4.190 . . 1 . . . . 4 ILE HA . 11004 1 15 . 1 1 4 4 ILE HB H 1 1.982 . . 1 . . . . 4 ILE HB . 11004 1 16 . 1 1 4 4 ILE HG12 H 1 1.593 . . 1 . . . . 4 ILE HG11 . 11004 1 17 . 1 1 4 4 ILE HD11 H 1 1.011 . . 1 . . . . 4 ILE HD11 . 11004 1 18 . 1 1 4 4 ILE HD12 H 1 1.011 . . 1 . . . . 4 ILE HD11 . 11004 1 19 . 1 1 4 4 ILE HD13 H 1 1.011 . . 1 . . . . 4 ILE HD11 . 11004 1 20 . 1 1 4 4 ILE HG21 H 1 1.270 . . 1 . . . . 4 ILE HG21 . 11004 1 21 . 1 1 4 4 ILE HG22 H 1 1.270 . . 1 . . . . 4 ILE HG21 . 11004 1 22 . 1 1 4 4 ILE HG23 H 1 1.270 . . 1 . . . . 4 ILE HG21 . 11004 1 23 . 1 1 5 5 GLY H H 1 7.961 . . 1 . . . . 5 GLY HN . 11004 1 24 . 1 1 5 5 GLY HA2 H 1 4.064 . . 2 . . . . 5 GLY HA1 . 11004 1 25 . 1 1 5 5 GLY HA3 H 1 3.988 . . 2 . . . . 5 GLY HA2 . 11004 1 26 . 1 1 6 6 LEU H H 1 7.868 . . 1 . . . . 6 LEU HN . 11004 1 27 . 1 1 6 6 LEU HA H 1 4.298 . . 1 . . . . 6 LEU HA . 11004 1 28 . 1 1 6 6 LEU HB2 H 1 1.672 . . 2 . . . . 6 LEU HB1 . 11004 1 29 . 1 1 6 6 LEU HB3 H 1 1.600 . . 2 . . . . 6 LEU HB2 . 11004 1 30 . 1 1 6 6 LEU HG H 1 1.500 . . 1 . . . . 6 LEU HG . 11004 1 31 . 1 1 6 6 LEU HD11 H 1 0.899 . . 2 . . . . 6 LEU HD11 . 11004 1 32 . 1 1 6 6 LEU HD12 H 1 0.899 . . 2 . . . . 6 LEU HD11 . 11004 1 33 . 1 1 6 6 LEU HD13 H 1 0.899 . . 2 . . . . 6 LEU HD11 . 11004 1 34 . 1 1 7 7 ALA H H 1 8.153 . . 1 . . . . 7 ALA HN . 11004 1 35 . 1 1 7 7 ALA HA H 1 4.184 . . 1 . . . . 7 ALA HA . 11004 1 36 . 1 1 7 7 ALA HB1 H 1 1.437 . . 1 . . . . 7 ALA HB1 . 11004 1 37 . 1 1 7 7 ALA HB2 H 1 1.437 . . 1 . . . . 7 ALA HB1 . 11004 1 38 . 1 1 7 7 ALA HB3 H 1 1.437 . . 1 . . . . 7 ALA HB1 . 11004 1 39 . 1 1 8 8 TRP H H 1 7.415 . . 1 . . . . 8 TRP HN . 11004 1 40 . 1 1 8 8 TRP HA H 1 4.551 . . 1 . . . . 8 TRP HA . 11004 1 41 . 1 1 8 8 TRP HB2 H 1 3.512 . . 2 . . . . 8 TRP HB1 . 11004 1 42 . 1 1 8 8 TRP HB3 H 1 3.299 . . 2 . . . . 8 TRP HB2 . 11004 1 43 . 1 1 8 8 TRP HD1 H 1 7.394 . . 1 . . . . 8 TRP HD1 . 11004 1 44 . 1 1 8 8 TRP HE1 H 1 9.970 . . 1 . . . . 8 TRP HE1 . 11004 1 45 . 1 1 8 8 TRP HZ2 H 1 7.422 . . 1 . . . . 8 TRP HZ2 . 11004 1 46 . 1 1 8 8 TRP HH2 H 1 7.137 . . 1 . . . . 8 TRP HH2 . 11004 1 47 . 1 1 8 8 TRP HZ3 H 1 7.039 . . 1 . . . . 8 TRP HZ3 . 11004 1 48 . 1 1 8 8 TRP HE3 H 1 7.549 . . 1 . . . . 8 TRP HE3 . 11004 1 49 . 1 1 9 9 ILE H H 1 7.179 . . 1 . . . . 9 ILE HN . 11004 1 50 . 1 1 9 9 ILE HA H 1 4.068 . . 1 . . . . 9 ILE HA . 11004 1 51 . 1 1 9 9 ILE HB H 1 1.833 . . 1 . . . . 9 ILE HB . 11004 1 52 . 1 1 9 9 ILE HG12 H 1 0.956 . . 1 . . . . 9 ILE HG11 . 11004 1 53 . 1 1 9 9 ILE HG13 H 1 0.887 . . 1 . . . . 9 ILE HG12 . 11004 1 54 . 1 1 9 9 ILE HD11 H 1 0.622 . . 1 . . . . 9 ILE HD11 . 11004 1 55 . 1 1 9 9 ILE HD12 H 1 0.622 . . 1 . . . . 9 ILE HD11 . 11004 1 56 . 1 1 9 9 ILE HD13 H 1 0.622 . . 1 . . . . 9 ILE HD11 . 11004 1 57 . 1 1 9 9 ILE HG21 H 1 0.773 . . 1 . . . . 9 ILE HG21 . 11004 1 58 . 1 1 9 9 ILE HG22 H 1 0.773 . . 1 . . . . 9 ILE HG21 . 11004 1 59 . 1 1 9 9 ILE HG23 H 1 0.773 . . 1 . . . . 9 ILE HG21 . 11004 1 60 . 1 1 10 10 PRO HA H 1 4.372 . . 1 . . . . 10 PRO HA . 11004 1 61 . 1 1 10 10 PRO HB2 H 1 2.464 . . 2 . . . . 10 PRO HB1 . 11004 1 62 . 1 1 10 10 PRO HB3 H 1 2.267 . . 2 . . . . 10 PRO HB2 . 11004 1 63 . 1 1 10 10 PRO HG2 H 1 1.997 . . 2 . . . . 10 PRO HG1 . 11004 1 64 . 1 1 10 10 PRO HG3 H 1 1.789 . . 2 . . . . 10 PRO HG2 . 11004 1 65 . 1 1 10 10 PRO HD2 H 1 3.986 . . 2 . . . . 10 PRO HD1 . 11004 1 66 . 1 1 10 10 PRO HD3 H 1 3.583 . . 2 . . . . 10 PRO HD2 . 11004 1 67 . 1 1 11 11 TYR H H 1 7.562 . . 1 . . . . 11 TYR HN . 11004 1 68 . 1 1 11 11 TYR HA H 1 4.208 . . 1 . . . . 11 TYR HA . 11004 1 69 . 1 1 11 11 TYR HB2 H 1 2.801 . . 2 . . . . 11 TYR HB1 . 11004 1 70 . 1 1 11 11 TYR HB3 H 1 2.826 . . 2 . . . . 11 TYR HB2 . 11004 1 71 . 1 1 11 11 TYR HD1 H 1 6.776 . . 3 . . . . 11 TYR HD1 . 11004 1 72 . 1 1 12 12 PHE H H 1 7.992 . . 1 . . . . 12 PHE HN . 11004 1 73 . 1 1 12 12 PHE HA H 1 4.647 . . 1 . . . . 12 PHE HA . 11004 1 74 . 1 1 12 12 PHE HB2 H 1 2.924 . . 2 . . . . 12 PHE HB1 . 11004 1 75 . 1 1 12 12 PHE HB3 H 1 3.309 . . 2 . . . . 12 PHE HB2 . 11004 1 76 . 1 1 12 12 PHE HD1 H 1 7.373 . . 3 . . . . 12 PHE HD1 . 11004 1 77 . 1 1 12 12 PHE HE1 H 1 7.245 . . 3 . . . . 12 PHE HE1 . 11004 1 78 . 1 1 13 13 GLY H H 1 7.735 . . 1 . . . . 13 GLY HN . 11004 1 79 . 1 1 13 13 GLY HA2 H 1 4.079 . . 2 . . . . 13 GLY HA2 . 11004 1 80 . 1 1 14 14 PRO HA H 1 4.490 . . 1 . . . . 14 PRO HA . 11004 1 81 . 1 1 14 14 PRO HB2 H 1 2.349 . . 2 . . . . 14 PRO HB1 . 11004 1 82 . 1 1 14 14 PRO HB3 H 1 2.061 . . 2 . . . . 14 PRO HB2 . 11004 1 83 . 1 1 14 14 PRO HG2 H 1 1.999 . . 2 . . . . 14 PRO HG2 . 11004 1 84 . 1 1 14 14 PRO HD2 H 1 4.082 . . 2 . . . . 14 PRO HD1 . 11004 1 85 . 1 1 14 14 PRO HD3 H 1 3.647 . . 2 . . . . 14 PRO HD2 . 11004 1 86 . 1 1 15 15 ALA H H 1 8.386 . . 1 . . . . 15 ALA HN . 11004 1 87 . 1 1 15 15 ALA HA H 1 4.362 . . 1 . . . . 15 ALA HA . 11004 1 88 . 1 1 15 15 ALA HB1 H 1 1.437 . . 1 . . . . 15 ALA HB1 . 11004 1 89 . 1 1 15 15 ALA HB2 H 1 1.437 . . 1 . . . . 15 ALA HB1 . 11004 1 90 . 1 1 15 15 ALA HB3 H 1 1.437 . . 1 . . . . 15 ALA HB1 . 11004 1 91 . 1 1 16 16 ALA H H 1 7.901 . . 1 . . . . 16 ALA HN . 11004 1 92 . 1 1 16 16 ALA HA H 1 4.132 . . 1 . . . . 16 ALA HA . 11004 1 93 . 1 1 16 16 ALA HB1 H 1 1.360 . . 1 . . . . 16 ALA HB1 . 11004 1 94 . 1 1 16 16 ALA HB2 H 1 1.360 . . 1 . . . . 16 ALA HB1 . 11004 1 95 . 1 1 16 16 ALA HB3 H 1 1.360 . . 1 . . . . 16 ALA HB1 . 11004 1 stop_ save_