data_17442 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17442 _Entry.Title ; LAK160-P12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-03 _Entry.Accession_date 2011-02-03 _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 'synthetic cationic antimicrobial peptide LAK160-P12' _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 Louic Vermeer . S. . 17442 2 Tam Bui . T. . 17442 3 Yun Lan . . . 17442 4 Elmira Jumagulova . . . 17442 5 Justyna Kozlowska . . . 17442 6 Caitlin McIntyre . . . 17442 7 Alex Drake . F. . 17442 8 James Mason . A. . 17442 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' . 17442 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ampiphatic . 17442 anti-microbial . 17442 cationic . 17442 proline . 17442 synthetic . 17442 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17442 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 49 17442 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-04-23 2011-02-03 update author 'update entry citation' 17442 1 . . 2012-02-14 2011-02-03 original author 'original release' 17442 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17438 LAK160-P7 17442 BMRB 17441 LAK160-P710 17442 PDB 2l96 LAK160-P7 17442 PDB 2l99 LAK160-P710 17442 PDB 2L9A 'BMRB Entry Tracking System' 17442 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17442 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22869378 _Citation.Full_citation . _Citation.Title 'Conformational flexibility determines selectivity and antibacterial, antiplasmodial, and anticancer potency of cationic alpha-helical peptides' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 287 _Citation.Journal_issue 41 _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 34120 _Citation.Page_last 34133 _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 Louic Vermeer . S. . 17442 1 2 Yun Lan . . . 17442 1 3 Vincenzo Abbate . . . 17442 1 4 Emrah Ruh . . . 17442 1 5 Tam Bui . T. . 17442 1 6 Louise Wilkinson . J. . 17442 1 7 Tokuwa Kanno . . . 17442 1 8 Elmira Jumagulova . . . 17442 1 9 Justyna Kozlowska . . . 17442 1 10 Jayneil Patel . . . 17442 1 11 Caitlin McIntyre . A. . 17442 1 12 W. Yam . C. . 17442 1 13 Gilman Siu . . . 17442 1 14 R. Atkinson . Andrew . 17442 1 15 Jenny Lam . K.W. . 17442 1 16 Sukhvinder Bansal . S. . 17442 1 17 Alex Drake . F. . 17442 1 18 Graham Mitchell . H. . 17442 1 19 A. Mason . James . 17442 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17442 _Assembly.ID 1 _Assembly.Name LAK160-P12 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 LAK160-P12 1 $LAK160-P12 A . yes native no no . . . 17442 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LAK160-P12 _Entity.Sf_category entity _Entity.Sf_framecode LAK160-P12 _Entity.Entry_ID 17442 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LAK160-P12 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KKLKLALAKLAPLWKALALK LKKA ; _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 24 _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 2666.540 _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 2L9A . "Solution Structure Of Lak160-P12" . . . . . 100.00 24 100.00 100.00 3.13e-02 . . . . 17442 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 . LYS . 17442 1 2 . LYS . 17442 1 3 . LEU . 17442 1 4 . LYS . 17442 1 5 . LEU . 17442 1 6 . ALA . 17442 1 7 . LEU . 17442 1 8 . ALA . 17442 1 9 . LYS . 17442 1 10 . LEU . 17442 1 11 . ALA . 17442 1 12 . PRO . 17442 1 13 . LEU . 17442 1 14 . TRP . 17442 1 15 . LYS . 17442 1 16 . ALA . 17442 1 17 . LEU . 17442 1 18 . ALA . 17442 1 19 . LEU . 17442 1 20 . LYS . 17442 1 21 . LEU . 17442 1 22 . LYS . 17442 1 23 . LYS . 17442 1 24 . ALA . 17442 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 . LYS 1 1 17442 1 . LYS 2 2 17442 1 . LEU 3 3 17442 1 . LYS 4 4 17442 1 . LEU 5 5 17442 1 . ALA 6 6 17442 1 . LEU 7 7 17442 1 . ALA 8 8 17442 1 . LYS 9 9 17442 1 . LEU 10 10 17442 1 . ALA 11 11 17442 1 . PRO 12 12 17442 1 . LEU 13 13 17442 1 . TRP 14 14 17442 1 . LYS 15 15 17442 1 . ALA 16 16 17442 1 . LEU 17 17 17442 1 . ALA 18 18 17442 1 . LEU 19 19 17442 1 . LYS 20 20 17442 1 . LEU 21 21 17442 1 . LYS 22 22 17442 1 . LYS 23 23 17442 1 . ALA 24 24 17442 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 17442 _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 $LAK160-P12 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17442 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 17442 _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 $LAK160-P12 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17442 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17442 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LAK160-P12 'natural abundance' . . 1 $LAK160-P12 . . 1 . . mM . . . . 17442 1 2 SDS 'natural abundance' . . . . . . 100 . . mM . . . . 17442 1 3 TRIS 'natural abundance' . . . . . . 5 . . mM . . . . 17442 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17442 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17442 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 17442 _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' 100 . mM 17442 1 pH 7 . pH 17442 1 pressure 1 . atm 17442 1 temperature 310 . K 17442 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17442 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17442 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17442 1 'peak picking' 17442 1 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 17442 _Software.ID 2 _Software.Name CNSSOLVE _Software.Version 1.21 _Software.Details 'With ARIA modifications, software was used by Aria and not directly.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17442 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17442 2 stop_ save_ save_Python _Software.Sf_category software _Software.Sf_framecode Python _Software.Entry_ID 17442 _Software.ID 3 _Software.Name Python _Software.Version 2.6.5 _Software.Details 'Home made Python scripts using numpy, scipy, matplotlib and some other libraries for data analysis.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Python Software Foundation' . . 17442 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17442 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17442 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version 3.5.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17442 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17442 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17442 _Software.ID 5 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17442 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17442 5 'structure solution' 17442 5 stop_ save_ save_AQUA _Software.Sf_category software _Software.Sf_framecode AQUA _Software.Entry_ID 17442 _Software.ID 6 _Software.Name AQUA _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rullmann, Doreleijers and Kaptein' . . 17442 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17442 6 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17442 _Software.ID 7 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17442 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17442 7 processing 17442 7 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 17442 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17442 _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 . 500 Cryoprobe . . 17442 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 17442 _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 . . . . . . . . . . . . . . . . 17442 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17442 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 17442 _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 TSP 'methyl carbons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 17442 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 17442 _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 2 '2D 1H-1H NOESY' . . . 17442 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 LYS H H 1 8.089 0.000 . 1 . . . X 1 LYS H1 . 17442 1 2 . 1 1 1 1 LYS HA H 1 4.419 0.001 . 1 . . . X 1 LYS HA . 17442 1 3 . 1 1 2 2 LYS H H 1 8.021 0.001 . 1 . . . X 2 LYS H . 17442 1 4 . 1 1 2 2 LYS HA H 1 4.288 0.009 . 1 . . . X 2 LYS HA . 17442 1 5 . 1 1 3 3 LEU H H 1 8.090 0.002 . 1 . . . X 3 LEU H . 17442 1 6 . 1 1 3 3 LEU HA H 1 4.115 0.000 . 1 . . . X 3 LEU HA . 17442 1 7 . 1 1 4 4 LYS H H 1 8.020 0.000 . 1 . . . X 4 LYS H . 17442 1 8 . 1 1 4 4 LYS HA H 1 3.933 0.002 . 1 . . . X 4 LYS HA . 17442 1 9 . 1 1 5 5 LEU H H 1 7.435 0.001 . 1 . . . X 5 LEU H . 17442 1 10 . 1 1 5 5 LEU HA H 1 4.171 0.001 . 1 . . . X 5 LEU HA . 17442 1 11 . 1 1 6 6 ALA H H 1 7.934 0.002 . 1 . . . X 6 ALA H . 17442 1 12 . 1 1 6 6 ALA HA H 1 4.198 0.000 . 1 . . . X 6 ALA HA . 17442 1 13 . 1 1 7 7 LEU H H 1 8.128 0.007 . 1 . . . X 7 LEU H . 17442 1 14 . 1 1 7 7 LEU HA H 1 4.106 0.000 . 1 . . . X 7 LEU HA . 17442 1 15 . 1 1 8 8 ALA H H 1 7.931 0.001 . 1 . . . X 8 ALA H . 17442 1 16 . 1 1 8 8 ALA HA H 1 4.155 0.000 . 1 . . . X 8 ALA HA . 17442 1 17 . 1 1 9 9 LYS H H 1 7.788 0.004 . 1 . . . X 9 LYS H . 17442 1 18 . 1 1 9 9 LYS HA H 1 4.204 0.000 . 1 . . . X 9 LYS HA . 17442 1 19 . 1 1 10 10 LEU H H 1 7.655 0.001 . 1 . . . X 10 LEU H . 17442 1 20 . 1 1 10 10 LEU HA H 1 4.332 0.003 . 1 . . . X 10 LEU HA . 17442 1 21 . 1 1 11 11 ALA H H 1 7.520 0.005 . 1 . . . X 11 ALA H . 17442 1 22 . 1 1 11 11 ALA HA H 1 4.170 0.000 . 1 . . . X 11 ALA HA . 17442 1 23 . 1 1 12 12 PRO HA H 1 4.329 0.010 . 1 . . . X 12 PRO HA . 17442 1 24 . 1 1 12 12 PRO HD2 H 1 3.663 0.056 . 2 . . . X 12 PRO HD2 . 17442 1 25 . 1 1 12 12 PRO HD3 H 1 3.663 0.056 . 2 . . . X 12 PRO HD3 . 17442 1 26 . 1 1 13 13 LEU H H 1 7.729 0.002 . 1 . . . X 13 LEU H . 17442 1 27 . 1 1 13 13 LEU HA H 1 4.186 0.000 . 1 . . . X 13 LEU HA . 17442 1 28 . 1 1 14 14 TRP H H 1 7.810 0.004 . 1 . . . X 14 TRP H . 17442 1 29 . 1 1 14 14 TRP HA H 1 4.565 0.005 . 1 . . . X 14 TRP HA . 17442 1 30 . 1 1 15 15 LYS H H 1 8.125 0.001 . 1 . . . X 15 LYS H . 17442 1 31 . 1 1 15 15 LYS HA H 1 3.819 0.001 . 1 . . . X 15 LYS HA . 17442 1 32 . 1 1 16 16 ALA H H 1 7.513 0.002 . 1 . . . X 16 ALA H . 17442 1 33 . 1 1 16 16 ALA HA H 1 4.145 0.002 . 1 . . . X 16 ALA HA . 17442 1 34 . 1 1 17 17 LEU H H 1 8.189 0.002 . 1 . . . X 17 LEU H . 17442 1 35 . 1 1 17 17 LEU HA H 1 4.024 0.001 . 1 . . . X 17 LEU HA . 17442 1 36 . 1 1 18 18 ALA H H 1 8.430 0.000 . 1 . . . X 18 ALA H . 17442 1 37 . 1 1 18 18 ALA HA H 1 3.839 0.003 . 1 . . . X 18 ALA HA . 17442 1 38 . 1 1 19 19 LEU H H 1 7.623 0.002 . 1 . . . X 19 LEU H . 17442 1 39 . 1 1 19 19 LEU HA H 1 4.048 0.008 . 1 . . . X 19 LEU HA . 17442 1 40 . 1 1 20 20 LYS H H 1 7.709 0.008 . 1 . . . X 20 LYS H . 17442 1 41 . 1 1 20 20 LYS HA H 1 4.118 0.004 . 1 . . . X 20 LYS HA . 17442 1 42 . 1 1 21 21 LEU H H 1 8.044 0.002 . 1 . . . X 21 LEU H . 17442 1 43 . 1 1 21 21 LEU HA H 1 4.138 0.000 . 1 . . . X 21 LEU HA . 17442 1 44 . 1 1 22 22 LYS H H 1 7.958 0.003 . 1 . . . X 22 LYS H . 17442 1 45 . 1 1 22 22 LYS HA H 1 4.121 0.000 . 1 . . . X 22 LYS HA . 17442 1 46 . 1 1 23 23 LYS H H 1 7.826 0.002 . 1 . . . X 23 LYS H . 17442 1 47 . 1 1 23 23 LYS HA H 1 4.161 0.000 . 1 . . . X 23 LYS HA . 17442 1 48 . 1 1 24 24 ALA H H 1 7.825 0.000 . 1 . . . X 24 ALA H . 17442 1 49 . 1 1 24 24 ALA HA H 1 4.201 0.000 . 1 . . . X 24 ALA HA . 17442 1 stop_ save_