data_17194 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17194 _Entry.Title ; Oxki4a, spider derived antimicrobial peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-14 _Entry.Accession_date 2010-09-14 _Entry.Last_release_date 2012-08-01 _Entry.Original_release_date 2012-08-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Alexander Vassilevski . A. . 17194 2 Peter Dubovskii . V. . 17194 3 Olga Samsonova . V. . 17194 4 Natalya Egorova . S. . 17194 5 Sergey Kozlov . A. . 17194 6 Alexei Feofanov . V. . 17194 7 Alexander Arseniev . S. . 17194 8 Eugene Grishin . V. . 17194 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' . 17194 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 17194 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17194 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 233 17194 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-08-01 2010-09-14 original author . 17194 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L3I 'BMRB Entry Tracking System' 17194 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17194 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21933345 _Citation.Full_citation . _Citation.Title 'Novel lynx spider toxin shares common molecular architecture with defense peptides from frog skin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 22 _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 4382 _Citation.Page_last 4393 _Citation.Year 2011 _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 Peter Dubovskii . V. . 17194 1 2 Alexander Vassilevski . A. . 17194 1 3 Olga Samsonova . V. . 17194 1 4 Natalya Egorova . S. . 17194 1 5 Sergey Kozlov . A. . 17194 1 6 Alexei Feofanov . V. . 17194 1 7 Alexander Arseniev . S. . 17194 1 8 Eugene Grishin . V. . 17194 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17194 _Assembly.ID 1 _Assembly.Name Oxki4a _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 Oxki4a 1 $Oxki4a A . yes native no no . . . 17194 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 10 10 SG . . . . . . . . . . 17194 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Oxki4a _Entity.Sf_category entity _Entity.Sf_framecode Oxki4a _Entity.Entry_ID 17194 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GIRCPKSWKCKAFKQRVLKR LLAMLRQHAF ; _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 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3624.556 _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 2L3I . "Oxki4a, Spider Derived Antimicrobial Peptide" . . . . . 100.00 30 100.00 100.00 1.87e-11 . . . . 17194 1 2 no EMBL CBQ82558 . "oxyopinin 4a precursor [Oxyopes takobius]" . . . . . 100.00 77 100.00 100.00 3.53e-12 . . . . 17194 1 3 no SP F8J4S0 . "RecName: Full=Oxyopinin-4a; Short=Oxt-4a; Flags: Precursor [Oxyopes takobius]" . . . . . 100.00 77 100.00 100.00 3.53e-12 . . . . 17194 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 . 17194 1 2 . ILE . 17194 1 3 . ARG . 17194 1 4 . CYS . 17194 1 5 . PRO . 17194 1 6 . LYS . 17194 1 7 . SER . 17194 1 8 . TRP . 17194 1 9 . LYS . 17194 1 10 . CYS . 17194 1 11 . LYS . 17194 1 12 . ALA . 17194 1 13 . PHE . 17194 1 14 . LYS . 17194 1 15 . GLN . 17194 1 16 . ARG . 17194 1 17 . VAL . 17194 1 18 . LEU . 17194 1 19 . LYS . 17194 1 20 . ARG . 17194 1 21 . LEU . 17194 1 22 . LEU . 17194 1 23 . ALA . 17194 1 24 . MET . 17194 1 25 . LEU . 17194 1 26 . ARG . 17194 1 27 . GLN . 17194 1 28 . HIS . 17194 1 29 . ALA . 17194 1 30 . PHE . 17194 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 17194 1 . ILE 2 2 17194 1 . ARG 3 3 17194 1 . CYS 4 4 17194 1 . PRO 5 5 17194 1 . LYS 6 6 17194 1 . SER 7 7 17194 1 . TRP 8 8 17194 1 . LYS 9 9 17194 1 . CYS 10 10 17194 1 . LYS 11 11 17194 1 . ALA 12 12 17194 1 . PHE 13 13 17194 1 . LYS 14 14 17194 1 . GLN 15 15 17194 1 . ARG 16 16 17194 1 . VAL 17 17 17194 1 . LEU 18 18 17194 1 . LYS 19 19 17194 1 . ARG 20 20 17194 1 . LEU 21 21 17194 1 . LEU 22 22 17194 1 . ALA 23 23 17194 1 . MET 24 24 17194 1 . LEU 25 25 17194 1 . ARG 26 26 17194 1 . GLN 27 27 17194 1 . HIS 28 28 17194 1 . ALA 29 29 17194 1 . PHE 30 30 17194 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 17194 _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 $Oxki4a . 666126 venom . 'Oxyopes takobius' 'lynx spider' . . Eukaryota Metazoa Oxyopes takobius . . . . . . . . . . . . . . . . FN997582 . 'lynx spider Oxyopes takobius' . . 17194 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 17194 _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 $Oxki4a . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17194 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17194 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Oxki4a/dodecylphosphocholine-d38, H2O/D2O, pH 4.0, 30oC' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Oxki4a 'natural abundance' . . 1 $Oxki4a . . 1 . . mM 0.1 . . . 17194 1 2 dodecylphosphocholine-d38 'natural abundance' . . . . . . 60 . . mM 1 . . . 17194 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17194 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17194 1 stop_ save_ save_sample-2 _Sample.Sf_category sample _Sample.Sf_framecode sample-2 _Sample.Entry_ID 17194 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Oxki4a/dodecylphosphocholine-d38(1:60), 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Oxki4a 'natural abundance' . . 1 $Oxki4a . . 1 . . mM . . . . 17194 2 2 dodecylphosphocholine-d38 'natural abundance' . . . . . . 60 . . mM . . . . 17194 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17194 2 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 17194 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH 4.0' 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 17194 1 pH 4.0 0.1 pH 17194 1 pressure 1 . atm 17194 1 temperature 273 . K 17194 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17194 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels C., Xia T., Billeter M., Guntert P., Wuthrich K.' . . 17194 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17194 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17194 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17194 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17194 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17194 _Software.ID 3 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17194 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17194 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 17194 _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 17194 _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 . . . 17194 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 17194 _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 . . . . . . . . . . . . . . . . 17194 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17194 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17194 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17194 1 5 '2D DQF-COSY' no . . . . . . . . . . 2 $sample-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17194 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 17194 _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 water protons . . . . ppm 4.75 internal direct 1.000000000 . . . . . . . . . 17194 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 17194 _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 . _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' . . . 17194 1 2 '2D 1H-1H NOESY' . . . 17194 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XEASY . . 17194 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 3.80989 0.01 . 1 . . . . 1 GLY QA . 17194 1 2 . 1 1 1 1 GLY HA3 H 1 3.80989 0.01 . 1 . . . . 1 GLY QA . 17194 1 3 . 1 1 2 2 ILE H H 1 8.84112 0.00176 . 1 . . . . 2 ILE H . 17194 1 4 . 1 1 2 2 ILE HA H 1 4.03698 0.01 . 1 . . . . 2 ILE HA . 17194 1 5 . 1 1 2 2 ILE HB H 1 1.74644 0.00254 . 1 . . . . 2 ILE HB . 17194 1 6 . 1 1 2 2 ILE HD11 H 1 0.85580 0.01 . 1 . . . . 2 ILE QD1 . 17194 1 7 . 1 1 2 2 ILE HD12 H 1 0.85580 0.01 . 1 . . . . 2 ILE QD1 . 17194 1 8 . 1 1 2 2 ILE HD13 H 1 0.85580 0.01 . 1 . . . . 2 ILE QD1 . 17194 1 9 . 1 1 2 2 ILE HG12 H 1 1.51098 0.01 . 2 . . . . 2 ILE HG12 . 17194 1 10 . 1 1 2 2 ILE HG13 H 1 1.63206 0.01 . 2 . . . . 2 ILE HG13 . 17194 1 11 . 1 1 2 2 ILE HG21 H 1 1.15689 0.01 . 1 . . . . 2 ILE QG2 . 17194 1 12 . 1 1 2 2 ILE HG22 H 1 1.15689 0.01 . 1 . . . . 2 ILE QG2 . 17194 1 13 . 1 1 2 2 ILE HG23 H 1 1.15689 0.01 . 1 . . . . 2 ILE QG2 . 17194 1 14 . 1 1 3 3 ARG H H 1 7.73727 0.01 . 1 . . . . 3 ARG H . 17194 1 15 . 1 1 3 3 ARG HA H 1 4.07130 0.01 . 1 . . . . 3 ARG HA . 17194 1 16 . 1 1 3 3 ARG HB2 H 1 1.90066 0.01 . 2 . . . . 3 ARG HB2 . 17194 1 17 . 1 1 3 3 ARG HB3 H 1 2.01413 0.01 . 2 . . . . 3 ARG HB3 . 17194 1 18 . 1 1 4 4 CYS H H 1 8.34308 0.01 . 1 . . . . 4 CYS H . 17194 1 19 . 1 1 4 4 CYS HA H 1 4.19742 0.01 . 1 . . . . 4 CYS HA . 17194 1 20 . 1 1 4 4 CYS HB2 H 1 3.64605 0.01 . 1 . . . . 4 CYS QB . 17194 1 21 . 1 1 4 4 CYS HB3 H 1 3.64605 0.01 . 1 . . . . 4 CYS QB . 17194 1 22 . 1 1 5 5 PRO HA H 1 4.00162 0.01635 . 1 . . . . 5 PRO HA . 17194 1 23 . 1 1 5 5 PRO HB2 H 1 1.80480 0.00833 . 1 . . . . 5 PRO QB . 17194 1 24 . 1 1 5 5 PRO HB3 H 1 1.80480 0.00833 . 1 . . . . 5 PRO QB . 17194 1 25 . 1 1 5 5 PRO HD2 H 1 2.99936 0.01 . 2 . . . . 5 PRO HD2 . 17194 1 26 . 1 1 5 5 PRO HD3 H 1 3.12329 0.01 . 2 . . . . 5 PRO HD3 . 17194 1 27 . 1 1 5 5 PRO HG2 H 1 1.50541 0.00494 . 1 . . . . 5 PRO QG . 17194 1 28 . 1 1 5 5 PRO HG3 H 1 1.50541 0.00494 . 1 . . . . 5 PRO QG . 17194 1 29 . 1 1 6 6 LYS H H 1 8.65929 0.01 . 1 . . . . 6 LYS H . 17194 1 30 . 1 1 6 6 LYS HA H 1 4.12721 0.00278 . 1 . . . . 6 LYS HA . 17194 1 31 . 1 1 6 6 LYS HB2 H 1 1.78341 0.01 . 1 . . . . 6 LYS QB . 17194 1 32 . 1 1 6 6 LYS HB3 H 1 1.78341 0.01 . 1 . . . . 6 LYS QB . 17194 1 33 . 1 1 6 6 LYS HD2 H 1 1.19986 0.01 . 1 . . . . 6 LYS QD . 17194 1 34 . 1 1 6 6 LYS HD3 H 1 1.19986 0.01 . 1 . . . . 6 LYS QD . 17194 1 35 . 1 1 6 6 LYS HG2 H 1 1.46933 0.01 . 1 . . . . 6 LYS QG . 17194 1 36 . 1 1 6 6 LYS HG3 H 1 1.46933 0.01 . 1 . . . . 6 LYS QG . 17194 1 37 . 1 1 7 7 SER H H 1 8.35578 0.00896 . 1 . . . . 7 SER H . 17194 1 38 . 1 1 7 7 SER HA H 1 4.32025 0.01 . 1 . . . . 7 SER HA . 17194 1 39 . 1 1 7 7 SER HB2 H 1 3.93648 0.01 . 2 . . . . 7 SER HB2 . 17194 1 40 . 1 1 7 7 SER HB3 H 1 4.20843 0.01 . 2 . . . . 7 SER HB3 . 17194 1 41 . 1 1 8 8 TRP H H 1 8.17787 0.00576 . 1 . . . . 8 TRP H . 17194 1 42 . 1 1 8 8 TRP HA H 1 4.94584 0.01 . 1 . . . . 8 TRP HA . 17194 1 43 . 1 1 8 8 TRP HB2 H 1 3.20801 0.01 . 1 . . . . 8 TRP HB2 . 17194 1 44 . 1 1 8 8 TRP HB3 H 1 3.53297 0.01 . 1 . . . . 8 TRP HB3 . 17194 1 45 . 1 1 8 8 TRP HD1 H 1 7.19005 0.00548 . 1 . . . . 8 TRP HD1 . 17194 1 46 . 1 1 8 8 TRP HE1 H 1 10.65709 0.01 . 1 . . . . 8 TRP HE1 . 17194 1 47 . 1 1 8 8 TRP HE3 H 1 7.40709 0.01 . 1 . . . . 8 TRP HE3 . 17194 1 48 . 1 1 8 8 TRP HH2 H 1 6.98300 0.00527 . 1 . . . . 8 TRP HH2 . 17194 1 49 . 1 1 8 8 TRP HZ2 H 1 7.40682 0.01 . 1 . . . . 8 TRP HZ2 . 17194 1 50 . 1 1 8 8 TRP HZ3 H 1 6.81128 0.01 . 1 . . . . 8 TRP HZ3 . 17194 1 51 . 1 1 9 9 LYS H H 1 9.28744 0.00547 . 1 . . . . 9 LYS H . 17194 1 52 . 1 1 9 9 LYS HA H 1 4.69338 0.01 . 1 . . . . 9 LYS HA . 17194 1 53 . 1 1 9 9 LYS HB2 H 1 1.90700 0.01 . 1 . . . . 9 LYS QB . 17194 1 54 . 1 1 9 9 LYS HB3 H 1 1.90700 0.01 . 1 . . . . 9 LYS QB . 17194 1 55 . 1 1 9 9 LYS HD2 H 1 1.13323 0.01 . 1 . . . . 9 LYS QD . 17194 1 56 . 1 1 9 9 LYS HD3 H 1 1.13323 0.01 . 1 . . . . 9 LYS QD . 17194 1 57 . 1 1 9 9 LYS HE2 H 1 3.20047 0.01 . 2 . . . . 9 LYS HE2 . 17194 1 58 . 1 1 9 9 LYS HE3 H 1 3.54501 0.01 . 2 . . . . 9 LYS HE3 . 17194 1 59 . 1 1 9 9 LYS HG2 H 1 1.36989 0.01 . 2 . . . . 9 LYS HG2 . 17194 1 60 . 1 1 9 9 LYS HG3 H 1 1.45843 0.01 . 2 . . . . 9 LYS HG3 . 17194 1 61 . 1 1 10 10 CYS H H 1 8.84360 0.01 . 1 . . . . 10 CYS H . 17194 1 62 . 1 1 10 10 CYS HA H 1 4.51952 0.01 . 1 . . . . 10 CYS HA . 17194 1 63 . 1 1 10 10 CYS HB2 H 1 3.23991 0.01 . 1 . . . . 10 CYS QB . 17194 1 64 . 1 1 10 10 CYS HB3 H 1 3.23991 0.01 . 1 . . . . 10 CYS QB . 17194 1 65 . 1 1 11 11 LYS H H 1 7.73516 0.00720 . 1 . . . . 11 LYS H . 17194 1 66 . 1 1 11 11 LYS HA H 1 4.08672 0.01 . 1 . . . . 11 LYS HA . 17194 1 67 . 1 1 11 11 LYS HB2 H 1 1.66000 0.01 . 2 . . . . 11 LYS HB2 . 17194 1 68 . 1 1 11 11 LYS HB3 H 1 1.77130 0.01 . 2 . . . . 11 LYS HB3 . 17194 1 69 . 1 1 11 11 LYS HD2 H 1 0.90000 0.01 . 1 . . . . 11 LYS QD . 17194 1 70 . 1 1 11 11 LYS HD3 H 1 0.90000 0.01 . 1 . . . . 11 LYS QD . 17194 1 71 . 1 1 11 11 LYS HE2 H 1 2.88000 0.01 . 1 . . . . 11 LYS QE . 17194 1 72 . 1 1 11 11 LYS HE3 H 1 2.88000 0.01 . 1 . . . . 11 LYS QE . 17194 1 73 . 1 1 11 11 LYS HG2 H 1 1.50000 0.01 . 1 . . . . 11 LYS QG . 17194 1 74 . 1 1 11 11 LYS HG3 H 1 1.50000 0.01 . 1 . . . . 11 LYS QG . 17194 1 75 . 1 1 12 12 ALA H H 1 8.22803 0.01 . 1 . . . . 12 ALA H . 17194 1 76 . 1 1 12 12 ALA HA H 1 4.20132 0.00759 . 1 . . . . 12 ALA HA . 17194 1 77 . 1 1 12 12 ALA HB1 H 1 1.46293 0.01 . 1 . . . . 12 ALA QB . 17194 1 78 . 1 1 12 12 ALA HB2 H 1 1.46293 0.01 . 1 . . . . 12 ALA QB . 17194 1 79 . 1 1 12 12 ALA HB3 H 1 1.46293 0.01 . 1 . . . . 12 ALA QB . 17194 1 80 . 1 1 13 13 PHE H H 1 7.89016 0.01 . 1 . . . . 13 PHE H . 17194 1 81 . 1 1 13 13 PHE HA H 1 4.18607 0.01204 . 1 . . . . 13 PHE HA . 17194 1 82 . 1 1 13 13 PHE HB2 H 1 3.13707 0.01 . 1 . . . . 13 PHE HB2 . 17194 1 83 . 1 1 13 13 PHE HB3 H 1 3.33535 0.01 . 1 . . . . 13 PHE HB3 . 17194 1 84 . 1 1 13 13 PHE HD1 H 1 7.16702 0.00821 . 1 . . . . 13 PHE QD . 17194 1 85 . 1 1 13 13 PHE HD2 H 1 7.16702 0.00821 . 1 . . . . 13 PHE QD . 17194 1 86 . 1 1 13 13 PHE HE1 H 1 7.06552 0.00058 . 1 . . . . 13 PHE QE . 17194 1 87 . 1 1 13 13 PHE HE2 H 1 7.06552 0.00058 . 1 . . . . 13 PHE QE . 17194 1 88 . 1 1 14 14 LYS H H 1 8.33118 0.01 . 1 . . . . 14 LYS H . 17194 1 89 . 1 1 14 14 LYS HA H 1 3.98056 0.01 . 1 . . . . 14 LYS HA . 17194 1 90 . 1 1 14 14 LYS HB2 H 1 1.95835 0.01 . 2 . . . . 14 LYS HB2 . 17194 1 91 . 1 1 14 14 LYS HB3 H 1 2.10285 0.01 . 2 . . . . 14 LYS HB3 . 17194 1 92 . 1 1 14 14 LYS HD2 H 1 1.17000 0.01 . 1 . . . . 14 LYS QD . 17194 1 93 . 1 1 14 14 LYS HD3 H 1 1.17000 0.01 . 1 . . . . 14 LYS QD . 17194 1 94 . 1 1 14 14 LYS HE2 H 1 3.13000 0.01 . 2 . . . . 14 LYS HE2 . 17194 1 95 . 1 1 14 14 LYS HE3 H 1 3.30000 0.01 . 2 . . . . 14 LYS HE3 . 17194 1 96 . 1 1 14 14 LYS HG2 H 1 1.79470 0.00692 . 1 . . . . 14 LYS QG . 17194 1 97 . 1 1 14 14 LYS HG3 H 1 1.79470 0.00692 . 1 . . . . 14 LYS QG . 17194 1 98 . 1 1 15 15 GLN H H 1 8.12021 0.04299 . 1 . . . . 15 GLN H . 17194 1 99 . 1 1 15 15 GLN HA H 1 4.13973 0.01 . 1 . . . . 15 GLN HA . 17194 1 100 . 1 1 15 15 GLN HB2 H 1 1.77382 0.01 . 2 . . . . 15 GLN HB2 . 17194 1 101 . 1 1 15 15 GLN HB3 H 1 1.88032 0.01 . 2 . . . . 15 GLN HB3 . 17194 1 102 . 1 1 15 15 GLN HE21 H 1 6.92645 0.01 . 2 . . . . 15 GLN HE21 . 17194 1 103 . 1 1 15 15 GLN HE22 H 1 7.62221 0.01 . 2 . . . . 15 GLN HE22 . 17194 1 104 . 1 1 15 15 GLN HG2 H 1 2.09033 0.01 . 2 . . . . 15 GLN HG2 . 17194 1 105 . 1 1 15 15 GLN HG3 H 1 2.16797 0.01 . 2 . . . . 15 GLN HG3 . 17194 1 106 . 1 1 16 16 ARG H H 1 8.73936 0.01 . 1 . . . . 16 ARG H . 17194 1 107 . 1 1 16 16 ARG HA H 1 4.01510 0.01 . 1 . . . . 16 ARG HA . 17194 1 108 . 1 1 16 16 ARG HB2 H 1 1.79054 0.01 . 2 . . . . 16 ARG HB2 . 17194 1 109 . 1 1 16 16 ARG HB3 H 1 1.88498 0.01 . 2 . . . . 16 ARG HB3 . 17194 1 110 . 1 1 16 16 ARG HD2 H 1 3.41544 0.01 . 2 . . . . 16 ARG HD2 . 17194 1 111 . 1 1 16 16 ARG HD3 H 1 3.41544 0.01 . 2 . . . . 16 ARG HD3 . 17194 1 112 . 1 1 16 16 ARG HE H 1 7.19000 0.01 . 1 . . . . 16 ARG HE . 17194 1 113 . 1 1 16 16 ARG HG2 H 1 1.62978 0.01 . 1 . . . . 16 ARG QG . 17194 1 114 . 1 1 16 16 ARG HG3 H 1 1.62978 0.01 . 1 . . . . 16 ARG QG . 17194 1 115 . 1 1 17 17 VAL H H 1 8.08144 0.01 . 1 . . . . 17 VAL H . 17194 1 116 . 1 1 17 17 VAL HA H 1 3.45135 0.01 . 1 . . . . 17 VAL HA . 17194 1 117 . 1 1 17 17 VAL HB H 1 1.88348 0.00862 . 1 . . . . 17 VAL HB . 17194 1 118 . 1 1 17 17 VAL HG11 H 1 0.56781 0.01 . 2 . . . . 17 VAL QG1 . 17194 1 119 . 1 1 17 17 VAL HG12 H 1 0.56781 0.01 . 2 . . . . 17 VAL QG1 . 17194 1 120 . 1 1 17 17 VAL HG13 H 1 0.56781 0.01 . 2 . . . . 17 VAL QG1 . 17194 1 121 . 1 1 17 17 VAL HG21 H 1 0.74158 0.01 . 2 . . . . 17 VAL QG2 . 17194 1 122 . 1 1 17 17 VAL HG22 H 1 0.74158 0.01 . 2 . . . . 17 VAL QG2 . 17194 1 123 . 1 1 17 17 VAL HG23 H 1 0.74158 0.01 . 2 . . . . 17 VAL QG2 . 17194 1 124 . 1 1 18 18 LEU H H 1 8.17361 0.01 . 1 . . . . 18 LEU H . 17194 1 125 . 1 1 18 18 LEU HA H 1 3.93114 0.00292 . 1 . . . . 18 LEU HA . 17194 1 126 . 1 1 18 18 LEU HB2 H 1 1.61379 0.00145 . 2 . . . . 18 LEU HB2 . 17194 1 127 . 1 1 18 18 LEU HB3 H 1 1.90001 0.01 . 2 . . . . 18 LEU HB3 . 17194 1 128 . 1 1 18 18 LEU HD11 H 1 0.85126 0.01 . 2 . . . . 18 LEU QD1 . 17194 1 129 . 1 1 18 18 LEU HD12 H 1 0.85126 0.01 . 2 . . . . 18 LEU QD1 . 17194 1 130 . 1 1 18 18 LEU HD13 H 1 0.85126 0.01 . 2 . . . . 18 LEU QD1 . 17194 1 131 . 1 1 18 18 LEU HD21 H 1 0.90998 0.01 . 2 . . . . 18 LEU QD2 . 17194 1 132 . 1 1 18 18 LEU HD22 H 1 0.90998 0.01 . 2 . . . . 18 LEU QD2 . 17194 1 133 . 1 1 18 18 LEU HD23 H 1 0.90998 0.01 . 2 . . . . 18 LEU QD2 . 17194 1 134 . 1 1 18 18 LEU HG H 1 1.59000 0.01 . 1 . . . . 18 LEU HG . 17194 1 135 . 1 1 19 19 LYS H H 1 7.93576 0.01 . 1 . . . . 19 LYS H . 17194 1 136 . 1 1 19 19 LYS HA H 1 3.92678 0.00601 . 1 . . . . 19 LYS HA . 17194 1 137 . 1 1 19 19 LYS HB2 H 1 1.96023 0.01 . 2 . . . . 19 LYS HB2 . 17194 1 138 . 1 1 19 19 LYS HB3 H 1 2.10137 0.01 . 2 . . . . 19 LYS HB3 . 17194 1 139 . 1 1 19 19 LYS HD2 H 1 1.38458 0.01 . 2 . . . . 19 LYS HD2 . 17194 1 140 . 1 1 19 19 LYS HD3 H 1 1.53476 0.01 . 2 . . . . 19 LYS HD3 . 17194 1 141 . 1 1 19 19 LYS HE2 H 1 2.99240 0.01 . 2 . . . . 19 LYS HE2 . 17194 1 142 . 1 1 19 19 LYS HE3 H 1 3.13460 0.01 . 2 . . . . 19 LYS HE3 . 17194 1 143 . 1 1 19 19 LYS HG2 H 1 1.76342 0.01 . 2 . . . . 19 LYS HG2 . 17194 1 144 . 1 1 19 19 LYS HG3 H 1 1.89374 0.01 . 2 . . . . 19 LYS HG3 . 17194 1 145 . 1 1 20 20 ARG H H 1 7.54373 0.01 . 1 . . . . 20 ARG H . 17194 1 146 . 1 1 20 20 ARG HA H 1 4.19197 0.01 . 1 . . . . 20 ARG HA . 17194 1 147 . 1 1 20 20 ARG HB2 H 1 1.95459 0.00821 . 1 . . . . 20 ARG QB . 17194 1 148 . 1 1 20 20 ARG HB3 H 1 1.95459 0.00821 . 1 . . . . 20 ARG QB . 17194 1 149 . 1 1 20 20 ARG HD2 H 1 2.96053 0.01 . 1 . . . . 20 ARG QD . 17194 1 150 . 1 1 20 20 ARG HD3 H 1 2.96053 0.01 . 1 . . . . 20 ARG QD . 17194 1 151 . 1 1 20 20 ARG HE H 1 7.16000 0.01 . 1 . . . . 20 ARG HE . 17194 1 152 . 1 1 20 20 ARG HG2 H 1 1.57030 0.01 . 2 . . . . 20 ARG HG2 . 17194 1 153 . 1 1 20 20 ARG HG3 H 1 1.67021 0.01 . 2 . . . . 20 ARG HG3 . 17194 1 154 . 1 1 21 21 LEU H H 1 8.47328 0.01 . 1 . . . . 21 LEU H . 17194 1 155 . 1 1 21 21 LEU HA H 1 4.07397 0.01 . 1 . . . . 21 LEU HA . 17194 1 156 . 1 1 21 21 LEU HB2 H 1 1.79060 0.01 . 2 . . . . 21 LEU HB2 . 17194 1 157 . 1 1 21 21 LEU HB3 H 1 1.65352 0.01 . 2 . . . . 21 LEU HB3 . 17194 1 158 . 1 1 21 21 LEU HD11 H 1 0.74353 0.01 . 2 . . . . 21 LEU QD1 . 17194 1 159 . 1 1 21 21 LEU HD12 H 1 0.74353 0.01 . 2 . . . . 21 LEU QD1 . 17194 1 160 . 1 1 21 21 LEU HD13 H 1 0.74353 0.01 . 2 . . . . 21 LEU QD1 . 17194 1 161 . 1 1 21 21 LEU HD21 H 1 0.84435 0.00400 . 2 . . . . 21 LEU QD2 . 17194 1 162 . 1 1 21 21 LEU HD22 H 1 0.84435 0.00400 . 2 . . . . 21 LEU QD2 . 17194 1 163 . 1 1 21 21 LEU HD23 H 1 0.84435 0.00400 . 2 . . . . 21 LEU QD2 . 17194 1 164 . 1 1 21 21 LEU HG H 1 1.63010 0.00101 . 1 . . . . 21 LEU HG . 17194 1 165 . 1 1 22 22 LEU H H 1 8.49854 0.00039 . 1 . . . . 22 LEU H . 17194 1 166 . 1 1 22 22 LEU HA H 1 3.97529 0.00173 . 1 . . . . 22 LEU HA . 17194 1 167 . 1 1 22 22 LEU HB2 H 1 1.60700 0.01 . 2 . . . . 22 LEU HB2 . 17194 1 168 . 1 1 22 22 LEU HB3 H 1 1.76388 0.01 . 2 . . . . 22 LEU HB3 . 17194 1 169 . 1 1 22 22 LEU HD11 H 1 0.87610 0.01 . 1 . . . . 22 LEU QQD . 17194 1 170 . 1 1 22 22 LEU HD12 H 1 0.87610 0.01 . 1 . . . . 22 LEU QQD . 17194 1 171 . 1 1 22 22 LEU HD13 H 1 0.87610 0.01 . 1 . . . . 22 LEU QQD . 17194 1 172 . 1 1 22 22 LEU HD21 H 1 0.87610 0.01 . 1 . . . . 22 LEU QQD . 17194 1 173 . 1 1 22 22 LEU HD22 H 1 0.87610 0.01 . 1 . . . . 22 LEU QQD . 17194 1 174 . 1 1 22 22 LEU HD23 H 1 0.87610 0.01 . 1 . . . . 22 LEU QQD . 17194 1 175 . 1 1 22 22 LEU HG H 1 1.60730 0.01 . 1 . . . . 22 LEU HG . 17194 1 176 . 1 1 23 23 ALA H H 1 7.63510 0.00105 . 1 . . . . 23 ALA H . 17194 1 177 . 1 1 23 23 ALA HA H 1 4.09888 0.01 . 1 . . . . 23 ALA HA . 17194 1 178 . 1 1 23 23 ALA HB1 H 1 1.50825 0.00754 . 1 . . . . 23 ALA QB . 17194 1 179 . 1 1 23 23 ALA HB2 H 1 1.50825 0.00754 . 1 . . . . 23 ALA QB . 17194 1 180 . 1 1 23 23 ALA HB3 H 1 1.50825 0.00754 . 1 . . . . 23 ALA QB . 17194 1 181 . 1 1 24 24 MET H H 1 7.93594 0.01 . 1 . . . . 24 MET H . 17194 1 182 . 1 1 24 24 MET HA H 1 4.19710 0.01 . 1 . . . . 24 MET HA . 17194 1 183 . 1 1 24 24 MET HB2 H 1 2.17832 0.01 . 1 . . . . 24 MET HB2 . 17194 1 184 . 1 1 24 24 MET HB3 H 1 2.29463 0.01 . 1 . . . . 24 MET HB3 . 17194 1 185 . 1 1 24 24 MET HE1 H 1 2.08107 0.01 . 1 . . . . 24 MET QE . 17194 1 186 . 1 1 24 24 MET HE2 H 1 2.08107 0.01 . 1 . . . . 24 MET QE . 17194 1 187 . 1 1 24 24 MET HE3 H 1 2.08107 0.01 . 1 . . . . 24 MET QE . 17194 1 188 . 1 1 24 24 MET HG2 H 1 2.59100 0.00005 . 2 . . . . 24 MET HG2 . 17194 1 189 . 1 1 24 24 MET HG3 H 1 2.79702 0.00004 . 2 . . . . 24 MET HG3 . 17194 1 190 . 1 1 25 25 LEU H H 1 7.94794 0.00579 . 1 . . . . 25 LEU H . 17194 1 191 . 1 1 25 25 LEU HA H 1 4.17157 0.01 . 1 . . . . 25 LEU HA . 17194 1 192 . 1 1 25 25 LEU HB2 H 1 1.90973 0.00479 . 1 . . . . 25 LEU QB . 17194 1 193 . 1 1 25 25 LEU HB3 H 1 1.90973 0.00479 . 1 . . . . 25 LEU QB . 17194 1 194 . 1 1 25 25 LEU HD11 H 1 0.83557 0.01 . 1 . . . . 25 LEU QQD . 17194 1 195 . 1 1 25 25 LEU HD12 H 1 0.83557 0.01 . 1 . . . . 25 LEU QQD . 17194 1 196 . 1 1 25 25 LEU HD13 H 1 0.83557 0.01 . 1 . . . . 25 LEU QQD . 17194 1 197 . 1 1 25 25 LEU HD21 H 1 0.83557 0.01 . 1 . . . . 25 LEU QQD . 17194 1 198 . 1 1 25 25 LEU HD22 H 1 0.83557 0.01 . 1 . . . . 25 LEU QQD . 17194 1 199 . 1 1 25 25 LEU HD23 H 1 0.83557 0.01 . 1 . . . . 25 LEU QQD . 17194 1 200 . 1 1 25 25 LEU HG H 1 1.63051 0.01 . 1 . . . . 25 LEU HG . 17194 1 201 . 1 1 26 26 ARG H H 1 7.78817 0.01 . 1 . . . . 26 ARG H . 17194 1 202 . 1 1 26 26 ARG HA H 1 4.14878 0.01 . 1 . . . . 26 ARG HA . 17194 1 203 . 1 1 26 26 ARG HB2 H 1 1.97822 0.01 . 2 . . . . 26 ARG HB2 . 17194 1 204 . 1 1 26 26 ARG HB3 H 1 2.03867 0.01 . 2 . . . . 26 ARG HB3 . 17194 1 205 . 1 1 26 26 ARG HD2 H 1 3.28556 0.01 . 2 . . . . 26 ARG HD2 . 17194 1 206 . 1 1 26 26 ARG HD3 H 1 3.28556 0.01 . 2 . . . . 26 ARG HD3 . 17194 1 207 . 1 1 26 26 ARG HE H 1 7.05000 0.01 . 1 . . . . 26 ARG HE . 17194 1 208 . 1 1 26 26 ARG HG2 H 1 2.26268 0.01 . 1 . . . . 26 ARG QG . 17194 1 209 . 1 1 26 26 ARG HG3 H 1 2.26268 0.01 . 1 . . . . 26 ARG QG . 17194 1 210 . 1 1 27 27 GLN H H 1 8.12133 0.01 . 1 . . . . 27 GLN H . 17194 1 211 . 1 1 27 27 GLN HA H 1 4.08221 0.01 . 1 . . . . 27 GLN HA . 17194 1 212 . 1 1 27 27 GLN HB2 H 1 1.80449 0.01 . 2 . . . . 27 GLN HB2 . 17194 1 213 . 1 1 27 27 GLN HB3 H 1 1.88789 0.01 . 2 . . . . 27 GLN HB3 . 17194 1 214 . 1 1 27 27 GLN HE21 H 1 6.86229 0.01 . 2 . . . . 27 GLN HE21 . 17194 1 215 . 1 1 27 27 GLN HE22 H 1 7.52999 0.01 . 2 . . . . 27 GLN HE22 . 17194 1 216 . 1 1 27 27 GLN HG2 H 1 2.02074 0.01 . 2 . . . . 27 GLN HG2 . 17194 1 217 . 1 1 27 27 GLN HG3 H 1 2.10110 0.01 . 2 . . . . 27 GLN HG3 . 17194 1 218 . 1 1 28 28 HIS H H 1 7.79652 0.01 . 1 . . . . 28 HIS H . 17194 1 219 . 1 1 28 28 HIS HA H 1 4.49867 0.01 . 1 . . . . 28 HIS HA . 17194 1 220 . 1 1 28 28 HIS HB2 H 1 2.98160 0.01 . 1 . . . . 28 HIS HB2 . 17194 1 221 . 1 1 28 28 HIS HB3 H 1 3.27636 0.00821 . 1 . . . . 28 HIS HB3 . 17194 1 222 . 1 1 28 28 HIS HD1 H 1 8.12000 0.01 . 1 . . . . 28 HIS HD1 . 17194 1 223 . 1 1 28 28 HIS HD2 H 1 7.22000 0.01 . 1 . . . . 28 HIS HD2 . 17194 1 224 . 1 1 28 28 HIS HE1 H 1 8.46000 0.01 . 1 . . . . 28 HIS HE1 . 17194 1 225 . 1 1 29 29 ALA H H 1 7.92813 0.01 . 1 . . . . 29 ALA H . 17194 1 226 . 1 1 29 29 ALA HA H 1 4.28363 0.01 . 1 . . . . 29 ALA HA . 17194 1 227 . 1 1 29 29 ALA HB1 H 1 1.26241 0.00190 . 1 . . . . 29 ALA QB . 17194 1 228 . 1 1 29 29 ALA HB2 H 1 1.26241 0.00190 . 1 . . . . 29 ALA QB . 17194 1 229 . 1 1 29 29 ALA HB3 H 1 1.26241 0.00190 . 1 . . . . 29 ALA QB . 17194 1 230 . 1 1 30 30 PHE H H 1 7.73568 0.01 . 1 . . . . 30 PHE H . 17194 1 231 . 1 1 30 30 PHE HA H 1 4.48171 0.01 . 1 . . . . 30 PHE HA . 17194 1 232 . 1 1 30 30 PHE HB2 H 1 2.94111 0.02137 . 1 . . . . 30 PHE HB2 . 17194 1 233 . 1 1 30 30 PHE HB3 H 1 3.18489 0.02313 . 1 . . . . 30 PHE HB3 . 17194 1 234 . 1 1 30 30 PHE HD1 H 1 7.26697 0.01 . 1 . . . . 30 PHE HB3 . 17194 1 235 . 1 1 30 30 PHE HD2 H 1 7.26697 0.01 . 1 . . . . 30 PHE HB3 . 17194 1 236 . 1 1 30 30 PHE HE1 H 1 7.26697 0.01 . 1 . . . . 30 PHE HB3 . 17194 1 237 . 1 1 30 30 PHE HE2 H 1 7.26697 0.01 . 1 . . . . 30 PHE HB3 . 17194 1 stop_ save_