data_18617 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18617 _Entry.Title ; Conformational ensemble for the G8A mutant of the influenza hemagglutinin fusion peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-26 _Entry.Accession_date 2012-07-26 _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 'The 3-conformer ensemble for the G8A mutant of the hemagglutinin fusion peptide refined with chemical shift dihedral restraints, RDCs and NOEs.' _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 Justin Lorieau . L. . 18617 2 John Louis . M. . 18617 3 Charles Schwieters . D. . 18617 4 Ad Bax . . . 18617 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18617 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID conformations . 18617 ensemble . 18617 'fusion peptide' . 18617 'G8A mutant' . 18617 hemagglutinin . 18617 'membrane protein' . 18617 'Solution NMR' . 18617 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18617 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 18617 '15N chemical shifts' 21 18617 '1H chemical shifts' 51 18617 'heteronuclear NOE values' 21 18617 'H exchange rates' 21 18617 'T1 relaxation values' 42 18617 'T2 relaxation values' 42 18617 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 4 . . 2013-09-13 2012-07-26 update author 'add R1, R2, NOE, and hydrogen exchange, data' 18617 3 . . 2013-03-11 2012-07-26 update BMRB 'update formula weight' 18617 2 . . 2013-01-16 2012-07-26 update BMRB 'update residue sequence based on PDB entry, and citation' 18617 1 . . 2012-12-04 2012-07-26 original author 'original release' 18617 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16907 'The hemagglutinin fusion peptide (H1 subtype) at pH 7.4' 18617 PDB 2KXA . 18617 PDB 2LWA 'BMRB Entry Tracking System' 18617 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18617 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23169643 _Citation.Full_citation . _Citation.Title 'pH-triggered, activated-state conformations of the influenza hemagglutinin fusion peptide revealed by NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 109 _Citation.Journal_issue 49 _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 19994 _Citation.Page_last 19999 _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 Justin Lorieau . L. . 18617 1 2 John Louis . M. . 18617 1 3 Charles Schwieters . D. . 18617 1 4 Ad Bax . . . 18617 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18617 _Assembly.ID 1 _Assembly.Name 'G8A mutant of the influenza hemagglutinin fusion peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'Hemagglutinin_Fusion_Peptide_G8A_mutant, strand 1' 1 $Hemagglutinin_Fusion_Peptide_G8A_mutant A . yes native no no . . . 18617 1 2 'Hemagglutinin_Fusion_Peptide_G8A_mutant, strand 2' 1 $Hemagglutinin_Fusion_Peptide_G8A_mutant B . yes native no no . . . 18617 1 3 'Hemagglutinin_Fusion_Peptide_G8A_mutant, strand 3' 1 $Hemagglutinin_Fusion_Peptide_G8A_mutant C . yes native no no . . . 18617 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hemagglutinin_Fusion_Peptide_G8A_mutant _Entity.Sf_category entity _Entity.Sf_framecode Hemagglutinin_Fusion_Peptide_G8A_mutant _Entity.Entry_ID 18617 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hemagglutinin_Fusion_Peptide_G8A_mutant _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLFGAIAAFIEGGWTGMIDG WYGSGKKKKD ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3165.648 _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 2LWA . "Conformational Ensemble For The G8a Mutant Of The Influenza Hemagglutinin Fusion Peptide" . . . . . 100.00 30 100.00 100.00 3.00e-10 . . . . 18617 1 2 no GB AEL63841 . "hemagglutinin [Influenza A virus (A/Muscovy duck/New York/99159/2005(H1N1))]" . . . . . 50.00 566 100.00 100.00 3.20e-02 . . . . 18617 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 . 18617 1 2 . LEU . 18617 1 3 . PHE . 18617 1 4 . GLY . 18617 1 5 . ALA . 18617 1 6 . ILE . 18617 1 7 . ALA . 18617 1 8 . ALA . 18617 1 9 . PHE . 18617 1 10 . ILE . 18617 1 11 . GLU . 18617 1 12 . GLY . 18617 1 13 . GLY . 18617 1 14 . TRP . 18617 1 15 . THR . 18617 1 16 . GLY . 18617 1 17 . MET . 18617 1 18 . ILE . 18617 1 19 . ASP . 18617 1 20 . GLY . 18617 1 21 . TRP . 18617 1 22 . TYR . 18617 1 23 . GLY . 18617 1 24 . SER . 18617 1 25 . GLY . 18617 1 26 . LYS . 18617 1 27 . LYS . 18617 1 28 . LYS . 18617 1 29 . LYS . 18617 1 30 . ASP . 18617 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 18617 1 . LEU 2 2 18617 1 . PHE 3 3 18617 1 . GLY 4 4 18617 1 . ALA 5 5 18617 1 . ILE 6 6 18617 1 . ALA 7 7 18617 1 . ALA 8 8 18617 1 . PHE 9 9 18617 1 . ILE 10 10 18617 1 . GLU 11 11 18617 1 . GLY 12 12 18617 1 . GLY 13 13 18617 1 . TRP 14 14 18617 1 . THR 15 15 18617 1 . GLY 16 16 18617 1 . MET 17 17 18617 1 . ILE 18 18 18617 1 . ASP 19 19 18617 1 . GLY 20 20 18617 1 . TRP 21 21 18617 1 . TYR 22 22 18617 1 . GLY 23 23 18617 1 . SER 24 24 18617 1 . GLY 25 25 18617 1 . LYS 26 26 18617 1 . LYS 27 27 18617 1 . LYS 28 28 18617 1 . LYS 29 29 18617 1 . ASP 30 30 18617 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 18617 _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 $Hemagglutinin_Fusion_Peptide_G8A_mutant . 11320 virus . 'Influenzavirus A Influenza A virus' 'Influenza A virus' . . Viruses . 'Influenzavirus A' 'Influenza A virus' H1 . . . . . . . . . . . . . . . . . 'G8A mutant of the fusion peptide' . . 18617 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 18617 _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 $Hemagglutinin_Fusion_Peptide_G8A_mutant . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . pET11a . . . . . . 18617 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18617 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Hemagglutinin Fusion Peptide G8A mutant' '[U-100% 13C; U-100% 15N]' . . 1 $Hemagglutinin_Fusion_Peptide_G8A_mutant . . . 0.3 0.6 mM 0.1 . . . 18617 1 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 18617 1 3 DPC '[U-100% 2H]' . . . . . . . 130 160 mM . . . . 18617 1 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18617 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18617 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 18617 _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 . M 18617 1 pH 7.3 0.1 pH 18617 1 pressure 1 . atm 18617 1 temperature 305.0 0.1 K 18617 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18617 _Sample_condition_list.ID 2 _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 . M 18617 2 pH 7.4 0.1 pH 18617 2 pressure 1 . atm 18617 2 temperature 305.0 0.1 K 18617 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18617 _Software.ID 1 _Software.Name NMRPipe _Software.Version 7.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18617 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18617 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18617 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18617 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18617 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18617 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.31 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18617 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18617 3 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 18617 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18617 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18617 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 18617 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 18617 _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 Avance . 900 . . . 18617 1 2 spectrometer_2 Bruker Avance . 600 . . . 18617 1 3 spectrometer_3 Bruker Avance . 500 . . . 18617 1 4 spectrometer_4 Bruker Avance . 750 . . . 18617 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 18617 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 18617 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18617 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18617 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18617 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18617 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 18617 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18617 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18617 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18617 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 18617 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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-13C HSQC' . . . 18617 1 2 '2D 1H-15N HSQC' . . . 18617 1 3 '3D HNCA' . . . 18617 1 4 '3D 1H-15N NOESY' . . . 18617 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 4.03 0.01 . 2 . . . A 1 GLY HA2 . 18617 1 2 . 1 1 1 1 GLY HA3 H 1 3.8 0.01 . 2 . . . A 1 GLY HA3 . 18617 1 3 . 1 1 1 1 GLY CA C 13 43.9 0.1 . 1 . . . A 1 GLY CA . 18617 1 4 . 1 1 2 2 LEU HA H 1 4.12 0.01 . 1 . . . A 2 LEU HA . 18617 1 5 . 1 1 2 2 LEU CA C 13 58.6 0.1 . 1 . . . A 2 LEU CA . 18617 1 6 . 1 1 3 3 PHE H H 1 8.94 0.01 . 1 . . . A 3 PHE H . 18617 1 7 . 1 1 3 3 PHE HA H 1 4.26 0.01 . 1 . . . A 3 PHE HA . 18617 1 8 . 1 1 3 3 PHE CA C 13 61.6 0.1 . 1 . . . A 3 PHE CA . 18617 1 9 . 1 1 3 3 PHE N N 15 117.1 0.1 . 1 . . . A 3 PHE N . 18617 1 10 . 1 1 4 4 GLY H H 1 8.52 0.01 . 1 . . . A 4 GLY H . 18617 1 11 . 1 1 4 4 GLY HA2 H 1 4.01 0.01 . 2 . . . A 4 GLY HA2 . 18617 1 12 . 1 1 4 4 GLY HA3 H 1 3.84 0.01 . 2 . . . A 4 GLY HA3 . 18617 1 13 . 1 1 4 4 GLY CA C 13 46.9 0.1 . 1 . . . A 4 GLY CA . 18617 1 14 . 1 1 4 4 GLY N N 15 107.3 0.1 . 1 . . . A 4 GLY N . 18617 1 15 . 1 1 5 5 ALA H H 1 8.12 0.01 . 1 . . . A 5 ALA H . 18617 1 16 . 1 1 5 5 ALA HA H 1 4.26 0.01 . 1 . . . A 5 ALA HA . 18617 1 17 . 1 1 5 5 ALA CA C 13 55.1 0.1 . 1 . . . A 5 ALA CA . 18617 1 18 . 1 1 5 5 ALA N N 15 124.9 0.1 . 1 . . . A 5 ALA N . 18617 1 19 . 1 1 6 6 ILE H H 1 8.04 0.01 . 1 . . . A 6 ILE H . 18617 1 20 . 1 1 6 6 ILE HA H 1 3.76 0.01 . 1 . . . A 6 ILE HA . 18617 1 21 . 1 1 6 6 ILE CA C 13 65.1 0.1 . 1 . . . A 6 ILE CA . 18617 1 22 . 1 1 6 6 ILE N N 15 117.7 0.1 . 1 . . . A 6 ILE N . 18617 1 23 . 1 1 7 7 ALA H H 1 8.34 0.01 . 1 . . . A 7 ALA H . 18617 1 24 . 1 1 7 7 ALA HA H 1 3.97 0.01 . 1 . . . A 7 ALA HA . 18617 1 25 . 1 1 7 7 ALA CA C 13 55.5 0.1 . 1 . . . A 7 ALA CA . 18617 1 26 . 1 1 7 7 ALA N N 15 121.4 0.1 . 1 . . . A 7 ALA N . 18617 1 27 . 1 1 8 8 ALA H H 1 7.87 0.01 . 1 . . . A 8 ALA H . 18617 1 28 . 1 1 8 8 ALA HA H 1 4.23 0.01 . 1 . . . A 8 ALA HA . 18617 1 29 . 1 1 8 8 ALA CA C 13 54.6 0.1 . 1 . . . A 8 ALA CA . 18617 1 30 . 1 1 8 8 ALA N N 15 118.5 0.1 . 1 . . . A 8 ALA N . 18617 1 31 . 1 1 9 9 PHE H H 1 8.06 0.01 . 1 . . . A 9 PHE H . 18617 1 32 . 1 1 9 9 PHE HA H 1 4.4 0.01 . 1 . . . A 9 PHE HA . 18617 1 33 . 1 1 9 9 PHE CA C 13 60.6 0.1 . 1 . . . A 9 PHE CA . 18617 1 34 . 1 1 9 9 PHE N N 15 120 0.1 . 1 . . . A 9 PHE N . 18617 1 35 . 1 1 10 10 ILE H H 1 8.14 0.01 . 1 . . . A 10 ILE H . 18617 1 36 . 1 1 10 10 ILE HA H 1 3.74 0.01 . 1 . . . A 10 ILE HA . 18617 1 37 . 1 1 10 10 ILE CA C 13 64.1 0.1 . 1 . . . A 10 ILE CA . 18617 1 38 . 1 1 10 10 ILE N N 15 117.8 0.1 . 1 . . . A 10 ILE N . 18617 1 39 . 1 1 11 11 GLU H H 1 7.93 0.01 . 1 . . . A 11 GLU H . 18617 1 40 . 1 1 11 11 GLU HA H 1 4.12 0.01 . 1 . . . A 11 GLU HA . 18617 1 41 . 1 1 11 11 GLU CA C 13 58.6 0.1 . 1 . . . A 11 GLU CA . 18617 1 42 . 1 1 11 11 GLU N N 15 118.8 0.1 . 1 . . . A 11 GLU N . 18617 1 43 . 1 1 12 12 GLY H H 1 8.06 0.01 . 1 . . . A 12 GLY H . 18617 1 44 . 1 1 12 12 GLY HA2 H 1 4.16 0.01 . 2 . . . A 12 GLY HA2 . 18617 1 45 . 1 1 12 12 GLY HA3 H 1 3.87 0.01 . 2 . . . A 12 GLY HA3 . 18617 1 46 . 1 1 12 12 GLY CA C 13 45.8 0.1 . 1 . . . A 12 GLY CA . 18617 1 47 . 1 1 12 12 GLY N N 15 105.3 0.1 . 1 . . . A 12 GLY N . 18617 1 48 . 1 1 13 13 GLY H H 1 8.22 0.01 . 1 . . . A 13 GLY H . 18617 1 49 . 1 1 13 13 GLY HA2 H 1 4.01 0.01 . 2 . . . A 13 GLY HA2 . 18617 1 50 . 1 1 13 13 GLY HA3 H 1 3.69 0.01 . 2 . . . A 13 GLY HA3 . 18617 1 51 . 1 1 13 13 GLY CA C 13 45.6 0.1 . 1 . . . A 13 GLY CA . 18617 1 52 . 1 1 13 13 GLY N N 15 109.5 0.1 . 1 . . . A 13 GLY N . 18617 1 53 . 1 1 14 14 TRP H H 1 8.47 0.01 . 1 . . . A 14 TRP H . 18617 1 54 . 1 1 14 14 TRP HA H 1 4.47 0.01 . 1 . . . A 14 TRP HA . 18617 1 55 . 1 1 14 14 TRP CA C 13 59.7 0.1 . 1 . . . A 14 TRP CA . 18617 1 56 . 1 1 14 14 TRP N N 15 121.5 0.1 . 1 . . . A 14 TRP N . 18617 1 57 . 1 1 15 15 THR H H 1 8.16 0.01 . 1 . . . A 15 THR H . 18617 1 58 . 1 1 15 15 THR HA H 1 3.91 0.01 . 1 . . . A 15 THR HA . 18617 1 59 . 1 1 15 15 THR CA C 13 65.4 0.1 . 1 . . . A 15 THR CA . 18617 1 60 . 1 1 15 15 THR N N 15 112.2 0.1 . 1 . . . A 15 THR N . 18617 1 61 . 1 1 16 16 GLY H H 1 7.82 0.01 . 1 . . . A 16 GLY H . 18617 1 62 . 1 1 16 16 GLY HA2 H 1 3.98 0.01 . 2 . . . A 16 GLY HA2 . 18617 1 63 . 1 1 16 16 GLY HA3 H 1 3.79 0.01 . 2 . . . A 16 GLY HA3 . 18617 1 64 . 1 1 16 16 GLY CA C 13 46.6 0.1 . 1 . . . A 16 GLY CA . 18617 1 65 . 1 1 16 16 GLY N N 15 109.3 0.1 . 1 . . . A 16 GLY N . 18617 1 66 . 1 1 17 17 MET H H 1 7.95 0.01 . 1 . . . A 17 MET H . 18617 1 67 . 1 1 17 17 MET HA H 1 4.23 0.01 . 1 . . . A 17 MET HA . 18617 1 68 . 1 1 17 17 MET CA C 13 58.3 0.1 . 1 . . . A 17 MET CA . 18617 1 69 . 1 1 17 17 MET N N 15 120.8 0.1 . 1 . . . A 17 MET N . 18617 1 70 . 1 1 18 18 ILE H H 1 7.89 0.01 . 1 . . . A 18 ILE H . 18617 1 71 . 1 1 18 18 ILE HA H 1 3.93 0.01 . 1 . . . A 18 ILE HA . 18617 1 72 . 1 1 18 18 ILE CA C 13 63.5 0.1 . 1 . . . A 18 ILE CA . 18617 1 73 . 1 1 18 18 ILE N N 15 117.5 0.1 . 1 . . . A 18 ILE N . 18617 1 74 . 1 1 19 19 ASP H H 1 8.15 0.01 . 1 . . . A 19 ASP H . 18617 1 75 . 1 1 19 19 ASP HA H 1 4.54 0.01 . 1 . . . A 19 ASP HA . 18617 1 76 . 1 1 19 19 ASP CA C 13 57 0.1 . 1 . . . A 19 ASP CA . 18617 1 77 . 1 1 19 19 ASP N N 15 120.7 0.1 . 1 . . . A 19 ASP N . 18617 1 78 . 1 1 20 20 GLY H H 1 8.17 0.01 . 1 . . . A 20 GLY H . 18617 1 79 . 1 1 20 20 GLY HA2 H 1 3.94 0.01 . 2 . . . A 20 GLY HA2 . 18617 1 80 . 1 1 20 20 GLY HA3 H 1 3.86 0.01 . 2 . . . A 20 GLY HA3 . 18617 1 81 . 1 1 20 20 GLY CA C 13 46.4 0.1 . 1 . . . A 20 GLY CA . 18617 1 82 . 1 1 20 20 GLY N N 15 107 0.1 . 1 . . . A 20 GLY N . 18617 1 83 . 1 1 21 21 TRP H H 1 8.13 0.01 . 1 . . . A 21 TRP H . 18617 1 84 . 1 1 21 21 TRP HA H 1 4.5 0.01 . 1 . . . A 21 TRP HA . 18617 1 85 . 1 1 21 21 TRP CA C 13 59.2 0.1 . 1 . . . A 21 TRP CA . 18617 1 86 . 1 1 21 21 TRP N N 15 121.7 0.1 . 1 . . . A 21 TRP N . 18617 1 87 . 1 1 22 22 TYR H H 1 8.16 0.01 . 1 . . . A 22 TYR H . 18617 1 88 . 1 1 22 22 TYR HA H 1 4.35 0.01 . 1 . . . A 22 TYR HA . 18617 1 89 . 1 1 22 22 TYR CA C 13 59.4 0.1 . 1 . . . A 22 TYR CA . 18617 1 90 . 1 1 22 22 TYR N N 15 116.1 0.1 . 1 . . . A 22 TYR N . 18617 1 91 . 1 1 23 23 GLY H H 1 8.04 0.01 . 1 . . . A 23 GLY H . 18617 1 92 . 1 1 23 23 GLY HA2 H 1 4.03 0.01 . 1 . . . A 23 GLY HA2 . 18617 1 93 . 1 1 23 23 GLY HA3 H 1 4.03 0.01 . 1 . . . A 23 GLY HA3 . 18617 1 94 . 1 1 23 23 GLY CA C 13 45.8 0.1 . 1 . . . A 23 GLY CA . 18617 1 95 . 1 1 23 23 GLY N N 15 108.4 0.1 . 1 . . . A 23 GLY N . 18617 1 stop_ save_ ######################## # Kinetic parameters # ######################## ############################# # Hydrogen exchange rates # ############################# save_H_exch_rates _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates _H_exch_rate_list.Entry_ID 18617 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 2 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_2 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 2 '2D 1H-15N HSQC' . . . 18617 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 3 3 PHE H H 1 1.6597264 . . . . . . . . 18617 1 2 . 1 1 4 4 GLY H H 1 3.2605001 . . . . . . . . 18617 1 3 . 1 1 5 5 ALA H H 1 0.81270791 . . . . . . . . 18617 1 4 . 1 1 6 6 ILE H H 1 0.044882883 . . . . . . . . 18617 1 5 . 1 1 7 7 ALA H H 1 0.039288683 . . . . . . . . 18617 1 6 . 1 1 8 8 ALA H H 1 0.15703976 . . . . . . . . 18617 1 7 . 1 1 9 9 PHE H H 1 0.0081507474 . . . . . . . . 18617 1 8 . 1 1 10 10 ILE H H 1 0.010926358 . . . . . . . . 18617 1 9 . 1 1 11 11 GLU H H 1 0.093062416 . . . . . . . . 18617 1 10 . 1 1 12 12 GLY H H 1 1.5324392 . . . . . . . . 18617 1 11 . 1 1 13 13 GLY H H 1 3.5926749 . . . . . . . . 18617 1 12 . 1 1 14 14 TRP H H 1 1.06435 . . . . . . . . 18617 1 13 . 1 1 15 15 THR H H 1 2.2184766 . . . . . . . . 18617 1 14 . 1 1 16 16 GLY H H 1 3.5827107 . . . . . . . . 18617 1 15 . 1 1 17 17 MET H H 1 0.77382589 . . . . . . . . 18617 1 16 . 1 1 18 18 ILE H H 1 0.25436735 . . . . . . . . 18617 1 17 . 1 1 19 19 ASP H H 1 0.53750551 . . . . . . . . 18617 1 18 . 1 1 20 20 GLY H H 1 2.1645875 . . . . . . . . 18617 1 19 . 1 1 21 21 TRP H H 1 0.57969072 . . . . . . . . 18617 1 20 . 1 1 22 22 TYR H H 1 0.84076207 . . . . . . . . 18617 1 21 . 1 1 23 23 GLY H H 1 3.6351243 . . . . . . . . 18617 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 18617 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 2 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description 'amide 15N NOE' _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 2 '2D 1H-15N HSQC' . . . 18617 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 PHE N N 15 . 1 1 3 3 PHE H H 1 0.74 0.03 . . . . . . . . . . 18617 1 2 . 1 1 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.68 0.06 . . . . . . . . . . 18617 1 3 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.69 0.03 . . . . . . . . . . 18617 1 4 . 1 1 6 6 ILE N N 15 . 1 1 6 6 ILE H H 1 0.66 0.04 . . . . . . . . . . 18617 1 5 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.67 0.03 . . . . . . . . . . 18617 1 6 . 1 1 8 8 ALA N N 15 . 1 1 8 8 ALA H H 1 0.77 0.03 . . . . . . . . . . 18617 1 7 . 1 1 9 9 PHE N N 15 . 1 1 9 9 PHE H H 1 0.68 0.04 . . . . . . . . . . 18617 1 8 . 1 1 10 10 ILE N N 15 . 1 1 10 10 ILE H H 1 0.67 0.04 . . . . . . . . . . 18617 1 9 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.63 0.04 . . . . . . . . . . 18617 1 10 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.63 0.04 . . . . . . . . . . 18617 1 11 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.64 0.06 . . . . . . . . . . 18617 1 12 . 1 1 14 14 TRP N N 15 . 1 1 14 14 TRP H H 1 0.76 0.04 . . . . . . . . . . 18617 1 13 . 1 1 15 15 THR N N 15 . 1 1 15 15 THR H H 1 0.68 0.04 . . . . . . . . . . 18617 1 14 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.68 0.05 . . . . . . . . . . 18617 1 15 . 1 1 17 17 MET N N 15 . 1 1 17 17 MET H H 1 0.68 0.03 . . . . . . . . . . 18617 1 16 . 1 1 18 18 ILE N N 15 . 1 1 18 18 ILE H H 1 0.66 0.03 . . . . . . . . . . 18617 1 17 . 1 1 19 19 ASP N N 15 . 1 1 19 19 ASP H H 1 0.69 0.03 . . . . . . . . . . 18617 1 18 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.71 0.04 . . . . . . . . . . 18617 1 19 . 1 1 21 21 TRP N N 15 . 1 1 21 21 TRP H H 1 0.69 0.03 . . . . . . . . . . 18617 1 20 . 1 1 22 22 TYR N N 15 . 1 1 22 22 TYR H H 1 0.64 0.03 . . . . . . . . . . 18617 1 21 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.52 0.06 . . . . . . . . . . 18617 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 18617 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type NzHz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 '2D 1H-15N HSQC' . . . 18617 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 PHE N N 15 1.51 0.03 . . . . . 18617 1 2 . 1 1 4 4 GLY N N 15 1.46 0.01 . . . . . 18617 1 3 . 1 1 5 5 ALA N N 15 1.5 0.01 . . . . . 18617 1 4 . 1 1 6 6 ILE N N 15 1.43 0 . . . . . 18617 1 5 . 1 1 7 7 ALA N N 15 1.47 0.01 . . . . . 18617 1 6 . 1 1 8 8 ALA N N 15 1.44 0.01 . . . . . 18617 1 7 . 1 1 9 9 PHE N N 15 1.37 0.01 . . . . . 18617 1 8 . 1 1 10 10 ILE N N 15 1.44 0.01 . . . . . 18617 1 9 . 1 1 11 11 GLU N N 15 1.45 0 . . . . . 18617 1 10 . 1 1 12 12 GLY N N 15 1.4 0.02 . . . . . 18617 1 11 . 1 1 13 13 GLY N N 15 1.42 0.01 . . . . . 18617 1 12 . 1 1 14 14 TRP N N 15 1.49 0.01 . . . . . 18617 1 13 . 1 1 15 15 THR N N 15 1.48 0.01 . . . . . 18617 1 14 . 1 1 16 16 GLY N N 15 1.46 0.02 . . . . . 18617 1 15 . 1 1 17 17 MET N N 15 1.51 0 . . . . . 18617 1 16 . 1 1 18 18 ILE N N 15 1.52 0.01 . . . . . 18617 1 17 . 1 1 19 19 ASP N N 15 1.53 0 . . . . . 18617 1 18 . 1 1 20 20 GLY N N 15 1.55 0.04 . . . . . 18617 1 19 . 1 1 21 21 TRP N N 15 1.55 0.01 . . . . . 18617 1 20 . 1 1 22 22 TYR N N 15 1.61 0.01 . . . . . 18617 1 21 . 1 1 23 23 GLY N N 15 1.51 0.01 . . . . . 18617 1 stop_ save_ save_heteronuclear_T1_list_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_2 _Heteronucl_T1_list.Entry_ID 18617 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 900 _Heteronucl_T1_list.T1_coherence_type NzHz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 '2D 1H-15N HSQC' . . . 18617 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 PHE N N 15 1.11 0.015 . . . . . 18617 2 2 . 1 1 4 4 GLY N N 15 1.05 0.010 . . . . . 18617 2 3 . 1 1 5 5 ALA N N 15 1.11 0.010 . . . . . 18617 2 4 . 1 1 6 6 ILE N N 15 0.98 0.005 . . . . . 18617 2 5 . 1 1 7 7 ALA N N 15 1.05 0.002 . . . . . 18617 2 6 . 1 1 8 8 ALA N N 15 1.01 0.002 . . . . . 18617 2 7 . 1 1 9 9 PHE N N 15 0.98 0.004 . . . . . 18617 2 8 . 1 1 10 10 ILE N N 15 1.01 0.002 . . . . . 18617 2 9 . 1 1 11 11 GLU N N 15 1.03 0.005 . . . . . 18617 2 10 . 1 1 12 12 GLY N N 15 1.04 0.013 . . . . . 18617 2 11 . 1 1 13 13 GLY N N 15 1.08 0.025 . . . . . 18617 2 12 . 1 1 14 14 TRP N N 15 1.07 0.008 . . . . . 18617 2 13 . 1 1 15 15 THR N N 15 1.08 0.035 . . . . . 18617 2 14 . 1 1 16 16 GLY N N 15 1.08 0.019 . . . . . 18617 2 15 . 1 1 17 17 MET N N 15 1.1 0.006 . . . . . 18617 2 16 . 1 1 18 18 ILE N N 15 1.09 0.003 . . . . . 18617 2 17 . 1 1 19 19 ASP N N 15 1.12 0.009 . . . . . 18617 2 18 . 1 1 20 20 GLY N N 15 1.13 0.018 . . . . . 18617 2 19 . 1 1 21 21 TRP N N 15 1.15 0.012 . . . . . 18617 2 20 . 1 1 22 22 TYR N N 15 1.18 0.010 . . . . . 18617 2 21 . 1 1 23 23 GLY N N 15 1.19 0.021 . . . . . 18617 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 18617 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 '2D 1H-15N HSQC' . . . 18617 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 PHE N N 15 9.26 0.07 . . . . . . . 18617 1 2 . 1 1 4 4 GLY N N 15 9.87 0.09 . . . . . . . 18617 1 3 . 1 1 5 5 ALA N N 15 10.75 0.17 . . . . . . . 18617 1 4 . 1 1 6 6 ILE N N 15 10.12 0.09 . . . . . . . 18617 1 5 . 1 1 7 7 ALA N N 15 10.43 0.06 . . . . . . . 18617 1 6 . 1 1 8 8 ALA N N 15 10.51 0.03 . . . . . . . 18617 1 7 . 1 1 9 9 PHE N N 15 10.67 0.03 . . . . . . . 18617 1 8 . 1 1 10 10 ILE N N 15 10.5 0.2 . . . . . . . 18617 1 9 . 1 1 11 11 GLU N N 15 10.55 0.08 . . . . . . . 18617 1 10 . 1 1 12 12 GLY N N 15 9.57 0.08 . . . . . . . 18617 1 11 . 1 1 13 13 GLY N N 15 9.94 0.08 . . . . . . . 18617 1 12 . 1 1 14 14 TRP N N 15 9.83 0.15 . . . . . . . 18617 1 13 . 1 1 15 15 THR N N 15 9.83 0.11 . . . . . . . 18617 1 14 . 1 1 16 16 GLY N N 15 9.96 0.23 . . . . . . . 18617 1 15 . 1 1 17 17 MET N N 15 9.86 0.1 . . . . . . . 18617 1 16 . 1 1 18 18 ILE N N 15 9.46 0.03 . . . . . . . 18617 1 17 . 1 1 19 19 ASP N N 15 9.52 0.09 . . . . . . . 18617 1 18 . 1 1 20 20 GLY N N 15 9.05 0.1 . . . . . . . 18617 1 19 . 1 1 21 21 TRP N N 15 8.84 0.12 . . . . . . . 18617 1 20 . 1 1 22 22 TYR N N 15 8.47 0.02 . . . . . . . 18617 1 21 . 1 1 23 23 GLY N N 15 6.89 0.11 . . . . . . . 18617 1 stop_ save_ save_heteronuclear_T2_list_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_2 _Heteronucl_T2_list.Entry_ID 18617 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 900 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 '2D 1H-15N HSQC' . . . 18617 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 PHE N N 15 12.23 0.19 . . . . . . . 18617 2 2 . 1 1 4 4 GLY N N 15 13.66 0.11 . . . . . . . 18617 2 3 . 1 1 5 5 ALA N N 15 14.38 0.19 . . . . . . . 18617 2 4 . 1 1 6 6 ILE N N 15 13.13 0.10 . . . . . . . 18617 2 5 . 1 1 7 7 ALA N N 15 13.78 0.09 . . . . . . . 18617 2 6 . 1 1 8 8 ALA N N 15 13.88 0.07 . . . . . . . 18617 2 7 . 1 1 9 9 PHE N N 15 14.25 0.09 . . . . . . . 18617 2 8 . 1 1 10 10 ILE N N 15 13.72 0.15 . . . . . . . 18617 2 9 . 1 1 11 11 GLU N N 15 14.77 0.07 . . . . . . . 18617 2 10 . 1 1 12 12 GLY N N 15 12.68 0.13 . . . . . . . 18617 2 11 . 1 1 13 13 GLY N N 15 13.17 0.08 . . . . . . . 18617 2 12 . 1 1 14 14 TRP N N 15 13.17 0.12 . . . . . . . 18617 2 13 . 1 1 15 15 THR N N 15 13.29 0.16 . . . . . . . 18617 2 14 . 1 1 16 16 GLY N N 15 13.37 0.12 . . . . . . . 18617 2 15 . 1 1 17 17 MET N N 15 13.40 0.02 . . . . . . . 18617 2 16 . 1 1 18 18 ILE N N 15 12.69 0.06 . . . . . . . 18617 2 17 . 1 1 19 19 ASP N N 15 12.99 0.08 . . . . . . . 18617 2 18 . 1 1 20 20 GLY N N 15 11.87 0.15 . . . . . . . 18617 2 19 . 1 1 21 21 TRP N N 15 11.93 0.06 . . . . . . . 18617 2 20 . 1 1 22 22 TYR N N 15 11.34 0.03 . . . . . . . 18617 2 21 . 1 1 23 23 GLY N N 15 9.57 0.11 . . . . . . . 18617 2 stop_ save_