data_19729 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19729 _Entry.Title ; NMR STRUCTURE OF HEN EGG BETA-DEFENSIN GALLIN (CHICKEN OVO-DEFENSIN) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-10 _Entry.Accession_date 2014-01-10 _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 NMR' _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 C. Landon . . . 19729 2 H. Meudal . . . 19729 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' . 19729 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 19729 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19729 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 289 19729 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 . . 2014-04-30 2014-01-10 update BMRB 'update entry citation' 19729 1 . . 2014-01-21 2014-01-10 original author 'original release' 19729 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MJK 'BMRB Entry Tracking System' 19729 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19729 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24443564 _Citation.Full_citation . _Citation.Title '3D NMR structure of hen egg gallin (chicken ovo-defensin) reveals a new variation of the beta-defensin fold.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2014 _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 Virginie Herve . . . 19729 1 2 Herve Meudal . . . 19729 1 3 Valerie Labas . . . 19729 1 4 Sophie 'Rehault Godbert' . . . 19729 1 5 Joel Gautron . . . 19729 1 6 Magali Berges . . . 19729 1 7 Nicolas Guyot . . . 19729 1 8 Agnes Delmas . F. . 19729 1 9 Yves Nys . . . 19729 1 10 Celine Landon . . . 19729 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19729 _Assembly.ID 1 _Assembly.Name 'HEN EGG BETA-DEFENSIN GALLIN (CHICKEN OVO-DEFENSIN)' _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 'GALLIN PROTEIN' 1 $GALLIN_PROTEIN A . yes native no no . . . 19729 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GALLIN_PROTEIN _Entity.Sf_category entity _Entity.Sf_framecode GALLIN_PROTEIN _Entity.Entry_ID 19729 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GALLIN_PROTEIN _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 ; LVLKYCPKIGYCSNTCSKTQ IWATSHGCKMYCCLPASWKW K ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4738.724 _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 BMRB 17823 . entity . . . . . 100.00 41 100.00 100.00 6.89e-20 . . . . 19729 1 2 no PDB 2MJK . "Nmr Structure Of Hen Egg Beta-defensin Gallin (chicken Ovo-defensin)" . . . . . 100.00 41 100.00 100.00 6.89e-20 . . . . 19729 1 3 no EMBL CBE70275 . "Gallin protein precursor, partial [Gallus gallus]" . . . . . 100.00 43 100.00 100.00 6.98e-20 . . . . 19729 1 4 no EMBL CBE70276 . "Gallin protein precursor, partial [Gallus gallus]" . . . . . 100.00 43 100.00 100.00 6.98e-20 . . . . 19729 1 5 no EMBL CBE70277 . "Gallin protein precursor, partial [Gallus gallus]" . . . . . 100.00 43 100.00 100.00 6.98e-20 . . . . 19729 1 6 no EMBL CBE70278 . "Gallin protein precursor [Gallus gallus]" . . . . . 100.00 63 100.00 100.00 1.81e-20 . . . . 19729 1 7 no EMBL CBE70279 . "Gallin protein precursor [Gallus gallus]" . . . . . 100.00 63 100.00 100.00 1.81e-20 . . . . 19729 1 8 no REF XP_429907 . "PREDICTED: uncharacterized protein LOC422030 [Gallus gallus]" . . . . . 100.00 174 100.00 100.00 1.13e-20 . . . . 19729 1 9 no REF XP_429908 . "PREDICTED: uncharacterized protein LOC422031 [Gallus gallus]" . . . . . 100.00 112 100.00 100.00 1.53e-20 . . . . 19729 1 10 no REF XP_429909 . "PREDICTED: uncharacterized protein LOC422032 [Gallus gallus]" . . . . . 100.00 91 97.56 100.00 3.26e-20 . . . . 19729 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 19729 1 2 . VAL . 19729 1 3 . LEU . 19729 1 4 . LYS . 19729 1 5 . TYR . 19729 1 6 . CYS . 19729 1 7 . PRO . 19729 1 8 . LYS . 19729 1 9 . ILE . 19729 1 10 . GLY . 19729 1 11 . TYR . 19729 1 12 . CYS . 19729 1 13 . SER . 19729 1 14 . ASN . 19729 1 15 . THR . 19729 1 16 . CYS . 19729 1 17 . SER . 19729 1 18 . LYS . 19729 1 19 . THR . 19729 1 20 . GLN . 19729 1 21 . ILE . 19729 1 22 . TRP . 19729 1 23 . ALA . 19729 1 24 . THR . 19729 1 25 . SER . 19729 1 26 . HIS . 19729 1 27 . GLY . 19729 1 28 . CYS . 19729 1 29 . LYS . 19729 1 30 . MET . 19729 1 31 . TYR . 19729 1 32 . CYS . 19729 1 33 . CYS . 19729 1 34 . LEU . 19729 1 35 . PRO . 19729 1 36 . ALA . 19729 1 37 . SER . 19729 1 38 . TRP . 19729 1 39 . LYS . 19729 1 40 . TRP . 19729 1 41 . LYS . 19729 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 19729 1 . VAL 2 2 19729 1 . LEU 3 3 19729 1 . LYS 4 4 19729 1 . TYR 5 5 19729 1 . CYS 6 6 19729 1 . PRO 7 7 19729 1 . LYS 8 8 19729 1 . ILE 9 9 19729 1 . GLY 10 10 19729 1 . TYR 11 11 19729 1 . CYS 12 12 19729 1 . SER 13 13 19729 1 . ASN 14 14 19729 1 . THR 15 15 19729 1 . CYS 16 16 19729 1 . SER 17 17 19729 1 . LYS 18 18 19729 1 . THR 19 19 19729 1 . GLN 20 20 19729 1 . ILE 21 21 19729 1 . TRP 22 22 19729 1 . ALA 23 23 19729 1 . THR 24 24 19729 1 . SER 25 25 19729 1 . HIS 26 26 19729 1 . GLY 27 27 19729 1 . CYS 28 28 19729 1 . LYS 29 29 19729 1 . MET 30 30 19729 1 . TYR 31 31 19729 1 . CYS 32 32 19729 1 . CYS 33 33 19729 1 . LEU 34 34 19729 1 . PRO 35 35 19729 1 . ALA 36 36 19729 1 . SER 37 37 19729 1 . TRP 38 38 19729 1 . LYS 39 39 19729 1 . TRP 40 40 19729 1 . LYS 41 41 19729 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 19729 _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 $GALLIN_PROTEIN . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 19729 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 19729 _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 $GALLIN_PROTEIN . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19729 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19729 _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 'GALLIN PROTEIN' 'natural abundance' . . 1 $GALLIN_PROTEIN . . 1 . . mM . . . . 19729 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19729 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'GALLIN PROTEIN' 'natural abundance' . . 1 $GALLIN_PROTEIN . . 1 . . mM . . . . 19729 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 19729 _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 . mM 19729 1 pH 5.5 . pH 19729 1 pressure 1 . atm 19729 1 temperature 293 . K 19729 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA1.1 _Software.Sf_category software _Software.Sf_framecode ARIA1.1 _Software.Entry_ID 19729 _Software.ID 1 _Software.Name ARIA1.1 _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'LINGE, O'DONOGHUE' . . 19729 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19729 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19729 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19729 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19729 2 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 19729 _Software.ID 3 _Software.Name NMRVIEW _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19729 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19729 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 19729 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19729 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 VARIAN INOVA . 600 . 1 $citations 19729 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 19729 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19729 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19729 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19729 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19729 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19729 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19729 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19729 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 19729 _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 4.8 internal direct 1.0 . . . . . . . . . 19729 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 19729 _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 TOCSY' . . . 19729 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 LEU HA H 1 3.979 0.01 . 1 . . . A 1 LEU HA . 19729 1 2 . 1 1 1 1 LEU HB2 H 1 1.586 0.01 . 2 . . . A 1 LEU HB2 . 19729 1 3 . 1 1 1 1 LEU HB3 H 1 1.691 0.01 . 2 . . . A 1 LEU HB3 . 19729 1 4 . 1 1 1 1 LEU HG H 1 1.430 0.01 . 1 . . . A 1 LEU HG . 19729 1 5 . 1 1 1 1 LEU HD11 H 1 0.870 0.01 . 2 . . . A 1 LEU HD11 . 19729 1 6 . 1 1 1 1 LEU HD12 H 1 0.870 0.01 . 2 . . . A 1 LEU HD12 . 19729 1 7 . 1 1 1 1 LEU HD13 H 1 0.870 0.01 . 2 . . . A 1 LEU HD13 . 19729 1 8 . 1 1 1 1 LEU HD21 H 1 0.840 0.01 . 2 . . . A 1 LEU HD21 . 19729 1 9 . 1 1 1 1 LEU HD22 H 1 0.840 0.01 . 2 . . . A 1 LEU HD22 . 19729 1 10 . 1 1 1 1 LEU HD23 H 1 0.840 0.01 . 2 . . . A 1 LEU HD23 . 19729 1 11 . 1 1 2 2 VAL H H 1 8.658 0.01 . 1 . . . A 2 VAL H . 19729 1 12 . 1 1 2 2 VAL HA H 1 4.431 0.01 . 1 . . . A 2 VAL HA . 19729 1 13 . 1 1 2 2 VAL HB H 1 1.868 0.01 . 1 . . . A 2 VAL HB . 19729 1 14 . 1 1 2 2 VAL HG11 H 1 0.697 0.01 . 2 . . . A 2 VAL HG11 . 19729 1 15 . 1 1 2 2 VAL HG12 H 1 0.697 0.01 . 2 . . . A 2 VAL HG12 . 19729 1 16 . 1 1 2 2 VAL HG13 H 1 0.697 0.01 . 2 . . . A 2 VAL HG13 . 19729 1 17 . 1 1 2 2 VAL HG21 H 1 0.869 0.01 . 2 . . . A 2 VAL HG21 . 19729 1 18 . 1 1 2 2 VAL HG22 H 1 0.869 0.01 . 2 . . . A 2 VAL HG22 . 19729 1 19 . 1 1 2 2 VAL HG23 H 1 0.869 0.01 . 2 . . . A 2 VAL HG23 . 19729 1 20 . 1 1 3 3 LEU H H 1 8.823 0.01 . 1 . . . A 3 LEU H . 19729 1 21 . 1 1 3 3 LEU HA H 1 4.592 0.01 . 1 . . . A 3 LEU HA . 19729 1 22 . 1 1 3 3 LEU HB2 H 1 1.450 0.01 . 2 . . . A 3 LEU HB2 . 19729 1 23 . 1 1 3 3 LEU HB3 H 1 1.655 0.01 . 4 . . . A 3 LEU HB3 . 19729 1 24 . 1 1 3 3 LEU HG H 1 1.655 0.01 . 4 . . . A 3 LEU HG . 19729 1 25 . 1 1 3 3 LEU HD11 H 1 0.936 0.01 . 2 . . . A 3 LEU HD11 . 19729 1 26 . 1 1 3 3 LEU HD12 H 1 0.936 0.01 . 2 . . . A 3 LEU HD12 . 19729 1 27 . 1 1 3 3 LEU HD13 H 1 0.936 0.01 . 2 . . . A 3 LEU HD13 . 19729 1 28 . 1 1 3 3 LEU HD21 H 1 0.696 0.01 . 2 . . . A 3 LEU HD21 . 19729 1 29 . 1 1 3 3 LEU HD22 H 1 0.696 0.01 . 2 . . . A 3 LEU HD22 . 19729 1 30 . 1 1 3 3 LEU HD23 H 1 0.696 0.01 . 2 . . . A 3 LEU HD23 . 19729 1 31 . 1 1 4 4 LYS H H 1 8.943 0.01 . 1 . . . A 4 LYS H . 19729 1 32 . 1 1 4 4 LYS HA H 1 3.989 0.01 . 1 . . . A 4 LYS HA . 19729 1 33 . 1 1 4 4 LYS HB2 H 1 1.733 0.01 . 2 . . . A 4 LYS HB2 . 19729 1 34 . 1 1 4 4 LYS HB3 H 1 1.858 0.01 . 2 . . . A 4 LYS HB3 . 19729 1 35 . 1 1 4 4 LYS HG2 H 1 1.415 0.01 . 2 . . . A 4 LYS HG2 . 19729 1 36 . 1 1 4 4 LYS HG3 H 1 1.415 0.01 . 2 . . . A 4 LYS HG3 . 19729 1 37 . 1 1 4 4 LYS HD2 H 1 1.548 0.01 . 2 . . . A 4 LYS HD2 . 19729 1 38 . 1 1 4 4 LYS HD3 H 1 1.548 0.01 . 2 . . . A 4 LYS HD3 . 19729 1 39 . 1 1 4 4 LYS HE2 H 1 3.023 0.01 . 2 . . . A 4 LYS HE2 . 19729 1 40 . 1 1 4 4 LYS HE3 H 1 3.023 0.01 . 2 . . . A 4 LYS HE3 . 19729 1 41 . 1 1 5 5 TYR H H 1 7.196 0.01 . 1 . . . A 5 TYR H . 19729 1 42 . 1 1 5 5 TYR HA H 1 4.649 0.01 . 1 . . . A 5 TYR HA . 19729 1 43 . 1 1 5 5 TYR HB2 H 1 2.851 0.01 . 2 . . . A 5 TYR HB2 . 19729 1 44 . 1 1 5 5 TYR HB3 H 1 3.199 0.01 . 2 . . . A 5 TYR HB3 . 19729 1 45 . 1 1 5 5 TYR HD1 H 1 6.844 0.01 . 4 . . . A 5 TYR HD1 . 19729 1 46 . 1 1 5 5 TYR HD2 H 1 6.844 0.01 . 4 . . . A 5 TYR HD2 . 19729 1 47 . 1 1 5 5 TYR HE1 H 1 6.844 0.01 . 4 . . . A 5 TYR HE1 . 19729 1 48 . 1 1 5 5 TYR HE2 H 1 6.844 0.01 . 4 . . . A 5 TYR HE2 . 19729 1 49 . 1 1 6 6 CYS H H 1 9.152 0.01 . 1 . . . A 6 CYS H . 19729 1 50 . 1 1 6 6 CYS HA H 1 5.044 0.01 . 1 . . . A 6 CYS HA . 19729 1 51 . 1 1 6 6 CYS HB2 H 1 2.791 0.01 . 2 . . . A 6 CYS HB2 . 19729 1 52 . 1 1 6 6 CYS HB3 H 1 3.138 0.01 . 2 . . . A 6 CYS HB3 . 19729 1 53 . 1 1 7 7 PRO HA H 1 4.524 0.01 . 2 . . . A 7 PRO HA . 19729 1 54 . 1 1 7 7 PRO HB2 H 1 1.879 0.01 . 2 . . . A 7 PRO HB2 . 19729 1 55 . 1 1 7 7 PRO HB3 H 1 2.471 0.01 . 2 . . . A 7 PRO HB3 . 19729 1 56 . 1 1 7 7 PRO HG2 H 1 1.414 0.01 . 2 . . . A 7 PRO HG2 . 19729 1 57 . 1 1 7 7 PRO HG3 H 1 1.754 0.01 . 2 . . . A 7 PRO HG3 . 19729 1 58 . 1 1 7 7 PRO HD2 H 1 3.234 0.01 . 2 . . . A 7 PRO HD2 . 19729 1 59 . 1 1 7 7 PRO HD3 H 1 4.079 0.01 . 2 . . . A 7 PRO HD3 . 19729 1 60 . 1 1 8 8 LYS H H 1 8.703 0.01 . 1 . . . A 8 LYS H . 19729 1 61 . 1 1 8 8 LYS HA H 1 4.143 0.01 . 1 . . . A 8 LYS HA . 19729 1 62 . 1 1 8 8 LYS HB2 H 1 1.933 0.01 . 2 . . . A 8 LYS HB2 . 19729 1 63 . 1 1 8 8 LYS HB3 H 1 1.933 0.01 . 2 . . . A 8 LYS HB3 . 19729 1 64 . 1 1 8 8 LYS HG2 H 1 1.588 0.01 . 2 . . . A 8 LYS HG2 . 19729 1 65 . 1 1 8 8 LYS HG3 H 1 1.588 0.01 . 2 . . . A 8 LYS HG3 . 19729 1 66 . 1 1 8 8 LYS HD2 H 1 1.719 0.01 . 2 . . . A 8 LYS HD2 . 19729 1 67 . 1 1 8 8 LYS HD3 H 1 1.719 0.01 . 2 . . . A 8 LYS HD3 . 19729 1 68 . 1 1 8 8 LYS HE2 H 1 3.038 0.01 . 2 . . . A 8 LYS HE2 . 19729 1 69 . 1 1 8 8 LYS HE3 H 1 3.038 0.01 . 2 . . . A 8 LYS HE3 . 19729 1 70 . 1 1 9 9 ILE H H 1 7.171 0.01 . 1 . . . A 9 ILE H . 19729 1 71 . 1 1 9 9 ILE HA H 1 4.341 0.01 . 1 . . . A 9 ILE HA . 19729 1 72 . 1 1 9 9 ILE HB H 1 2.025 0.01 . 1 . . . A 9 ILE HB . 19729 1 73 . 1 1 9 9 ILE HG12 H 1 1.337 0.01 . 2 . . . A 9 ILE HG12 . 19729 1 74 . 1 1 9 9 ILE HG13 H 1 1.337 0.01 . 2 . . . A 9 ILE HG13 . 19729 1 75 . 1 1 9 9 ILE HG21 H 1 0.871 0.01 . 1 . . . A 9 ILE HG21 . 19729 1 76 . 1 1 9 9 ILE HG22 H 1 0.871 0.01 . 1 . . . A 9 ILE HG22 . 19729 1 77 . 1 1 9 9 ILE HG23 H 1 0.871 0.01 . 1 . . . A 9 ILE HG23 . 19729 1 78 . 1 1 9 9 ILE HD11 H 1 0.977 0.01 . 1 . . . A 9 ILE HD11 . 19729 1 79 . 1 1 9 9 ILE HD12 H 1 0.977 0.01 . 1 . . . A 9 ILE HD12 . 19729 1 80 . 1 1 9 9 ILE HD13 H 1 0.977 0.01 . 1 . . . A 9 ILE HD13 . 19729 1 81 . 1 1 10 10 GLY H H 1 8.237 0.01 . 1 . . . A 10 GLY H . 19729 1 82 . 1 1 10 10 GLY HA2 H 1 3.257 0.01 . 2 . . . A 10 GLY HA2 . 19729 1 83 . 1 1 10 10 GLY HA3 H 1 4.655 0.01 . 2 . . . A 10 GLY HA3 . 19729 1 84 . 1 1 11 11 TYR H H 1 7.230 0.01 . 1 . . . A 11 TYR H . 19729 1 85 . 1 1 11 11 TYR HA H 1 4.767 0.01 . 1 . . . A 11 TYR HA . 19729 1 86 . 1 1 11 11 TYR HB2 H 1 2.862 0.01 . 2 . . . A 11 TYR HB2 . 19729 1 87 . 1 1 11 11 TYR HB3 H 1 3.129 0.01 . 2 . . . A 11 TYR HB3 . 19729 1 88 . 1 1 11 11 TYR HD1 H 1 6.837 0.01 . 3 . . . A 11 TYR HD1 . 19729 1 89 . 1 1 11 11 TYR HD2 H 1 6.837 0.01 . 3 . . . A 11 TYR HD2 . 19729 1 90 . 1 1 11 11 TYR HE1 H 1 6.724 0.01 . 3 . . . A 11 TYR HE1 . 19729 1 91 . 1 1 11 11 TYR HE2 H 1 6.724 0.01 . 3 . . . A 11 TYR HE2 . 19729 1 92 . 1 1 12 12 CYS H H 1 8.956 0.01 . 1 . . . A 12 CYS H . 19729 1 93 . 1 1 12 12 CYS HA H 1 5.897 0.01 . 1 . . . A 12 CYS HA . 19729 1 94 . 1 1 12 12 CYS HB2 H 1 2.774 0.01 . 2 . . . A 12 CYS HB2 . 19729 1 95 . 1 1 12 12 CYS HB3 H 1 3.431 0.01 . 2 . . . A 12 CYS HB3 . 19729 1 96 . 1 1 13 13 SER HA H 1 4.692 0.01 . 1 . . . A 13 SER HA . 19729 1 97 . 1 1 13 13 SER HB2 H 1 3.771 0.01 . 2 . . . A 13 SER HB2 . 19729 1 98 . 1 1 13 13 SER HB3 H 1 3.924 0.01 . 2 . . . A 13 SER HB3 . 19729 1 99 . 1 1 14 14 ASN H H 1 8.721 0.01 . 1 . . . A 14 ASN H . 19729 1 100 . 1 1 14 14 ASN HA H 1 4.757 0.01 . 1 . . . A 14 ASN HA . 19729 1 101 . 1 1 14 14 ASN HB2 H 1 2.983 0.01 . 2 . . . A 14 ASN HB2 . 19729 1 102 . 1 1 14 14 ASN HB3 H 1 2.983 0.01 . 2 . . . A 14 ASN HB3 . 19729 1 103 . 1 1 14 14 ASN HD21 H 1 7.733 0.01 . 2 . . . A 14 ASN HD21 . 19729 1 104 . 1 1 14 14 ASN HD22 H 1 6.980 0.01 . 2 . . . A 14 ASN HD22 . 19729 1 105 . 1 1 15 15 THR H H 1 7.640 0.01 . 1 . . . A 15 THR H . 19729 1 106 . 1 1 15 15 THR HA H 1 4.111 0.01 . 1 . . . A 15 THR HA . 19729 1 107 . 1 1 15 15 THR HB H 1 4.046 0.01 . 1 . . . A 15 THR HB . 19729 1 108 . 1 1 15 15 THR HG21 H 1 1.237 0.01 . 1 . . . A 15 THR HG21 . 19729 1 109 . 1 1 15 15 THR HG22 H 1 1.237 0.01 . 1 . . . A 15 THR HG22 . 19729 1 110 . 1 1 15 15 THR HG23 H 1 1.237 0.01 . 1 . . . A 15 THR HG23 . 19729 1 111 . 1 1 16 16 CYS H H 1 4.379 0.01 . 1 . . . A 16 CYS H . 19729 1 112 . 1 1 16 16 CYS HA H 1 4.858 0.01 . 1 . . . A 16 CYS HA . 19729 1 113 . 1 1 16 16 CYS HB2 H 1 -0.488 0.01 . 2 . . . A 16 CYS HB2 . 19729 1 114 . 1 1 16 16 CYS HB3 H 1 2.730 0.01 . 2 . . . A 16 CYS HB3 . 19729 1 115 . 1 1 17 17 SER H H 1 8.375 0.01 . 1 . . . A 17 SER H . 19729 1 116 . 1 1 17 17 SER HA H 1 4.639 0.01 . 1 . . . A 17 SER HA . 19729 1 117 . 1 1 17 17 SER HB2 H 1 3.782 0.01 . 2 . . . A 17 SER HB2 . 19729 1 118 . 1 1 17 17 SER HB3 H 1 4.076 0.01 . 2 . . . A 17 SER HB3 . 19729 1 119 . 1 1 18 18 LYS H H 1 8.794 0.01 . 1 . . . A 18 LYS H . 19729 1 120 . 1 1 18 18 LYS HA H 1 4.406 0.01 . 1 . . . A 18 LYS HA . 19729 1 121 . 1 1 18 18 LYS HB2 H 1 2.011 0.01 . 2 . . . A 18 LYS HB2 . 19729 1 122 . 1 1 18 18 LYS HB3 H 1 2.011 0.01 . 2 . . . A 18 LYS HB3 . 19729 1 123 . 1 1 18 18 LYS HG2 H 1 1.639 0.01 . 2 . . . A 18 LYS HG2 . 19729 1 124 . 1 1 18 18 LYS HG3 H 1 1.639 0.01 . 2 . . . A 18 LYS HG3 . 19729 1 125 . 1 1 18 18 LYS HD2 H 1 1.754 0.01 . 2 . . . A 18 LYS HD2 . 19729 1 126 . 1 1 18 18 LYS HD3 H 1 1.754 0.01 . 2 . . . A 18 LYS HD3 . 19729 1 127 . 1 1 18 18 LYS HE2 H 1 3.060 0.01 . 2 . . . A 18 LYS HE2 . 19729 1 128 . 1 1 18 18 LYS HE3 H 1 3.060 0.01 . 2 . . . A 18 LYS HE3 . 19729 1 129 . 1 1 19 19 THR H H 1 8.057 0.01 . 1 . . . A 19 THR H . 19729 1 130 . 1 1 19 19 THR HA H 1 4.471 0.01 . 1 . . . A 19 THR HA . 19729 1 131 . 1 1 19 19 THR HB H 1 4.586 0.01 . 1 . . . A 19 THR HB . 19729 1 132 . 1 1 19 19 THR HG21 H 1 1.227 0.01 . 1 . . . A 19 THR HG21 . 19729 1 133 . 1 1 19 19 THR HG22 H 1 1.227 0.01 . 1 . . . A 19 THR HG22 . 19729 1 134 . 1 1 19 19 THR HG23 H 1 1.227 0.01 . 1 . . . A 19 THR HG23 . 19729 1 135 . 1 1 20 20 GLN H H 1 7.264 0.01 . 1 . . . A 20 GLN H . 19729 1 136 . 1 1 20 20 GLN HA H 1 4.577 0.01 . 1 . . . A 20 GLN HA . 19729 1 137 . 1 1 20 20 GLN HB2 H 1 1.844 0.01 . 2 . . . A 20 GLN HB2 . 19729 1 138 . 1 1 20 20 GLN HB3 H 1 1.925 0.01 . 2 . . . A 20 GLN HB3 . 19729 1 139 . 1 1 20 20 GLN HG2 H 1 2.253 0.01 . 2 . . . A 20 GLN HG2 . 19729 1 140 . 1 1 20 20 GLN HG3 H 1 2.374 0.01 . 2 . . . A 20 GLN HG3 . 19729 1 141 . 1 1 20 20 GLN HE21 H 1 7.642 0.01 . 2 . . . A 20 GLN HE21 . 19729 1 142 . 1 1 20 20 GLN HE22 H 1 6.991 0.01 . 2 . . . A 20 GLN HE22 . 19729 1 143 . 1 1 21 21 ILE H H 1 9.161 0.01 . 1 . . . A 21 ILE H . 19729 1 144 . 1 1 21 21 ILE HA H 1 4.267 0.01 . 1 . . . A 21 ILE HA . 19729 1 145 . 1 1 21 21 ILE HB H 1 1.707 0.01 . 1 . . . A 21 ILE HB . 19729 1 146 . 1 1 21 21 ILE HG12 H 1 1.289 0.01 . 2 . . . A 21 ILE HG12 . 19729 1 147 . 1 1 21 21 ILE HG13 H 1 1.643 0.01 . 2 . . . A 21 ILE HG13 . 19729 1 148 . 1 1 21 21 ILE HG21 H 1 0.967 0.01 . 1 . . . A 21 ILE HG21 . 19729 1 149 . 1 1 21 21 ILE HG22 H 1 0.967 0.01 . 1 . . . A 21 ILE HG22 . 19729 1 150 . 1 1 21 21 ILE HG23 H 1 0.967 0.01 . 1 . . . A 21 ILE HG23 . 19729 1 151 . 1 1 21 21 ILE HD11 H 1 1.114 0.01 . 1 . . . A 21 ILE HD11 . 19729 1 152 . 1 1 21 21 ILE HD12 H 1 1.114 0.01 . 1 . . . A 21 ILE HD12 . 19729 1 153 . 1 1 21 21 ILE HD13 H 1 1.114 0.01 . 1 . . . A 21 ILE HD13 . 19729 1 154 . 1 1 22 22 TRP H H 1 9.220 0.01 . 1 . . . A 22 TRP H . 19729 1 155 . 1 1 22 22 TRP HA H 1 4.894 0.01 . 1 . . . A 22 TRP HA . 19729 1 156 . 1 1 22 22 TRP HB2 H 1 2.534 0.01 . 2 . . . A 22 TRP HB2 . 19729 1 157 . 1 1 22 22 TRP HB3 H 1 2.979 0.01 . 2 . . . A 22 TRP HB3 . 19729 1 158 . 1 1 22 22 TRP HD1 H 1 7.370 0.01 . 1 . . . A 22 TRP HD1 . 19729 1 159 . 1 1 22 22 TRP HE1 H 1 9.569 0.01 . 1 . . . A 22 TRP HE1 . 19729 1 160 . 1 1 22 22 TRP HE3 H 1 5.686 0.01 . 1 . . . A 22 TRP HE3 . 19729 1 161 . 1 1 22 22 TRP HZ2 H 1 7.281 0.01 . 1 . . . A 22 TRP HZ2 . 19729 1 162 . 1 1 22 22 TRP HZ3 H 1 6.925 0.01 . 1 . . . A 22 TRP HZ3 . 19729 1 163 . 1 1 22 22 TRP HH2 H 1 7.225 0.01 . 1 . . . A 22 TRP HH2 . 19729 1 164 . 1 1 23 23 ALA H H 1 8.124 0.01 . 1 . . . A 23 ALA H . 19729 1 165 . 1 1 23 23 ALA HA H 1 4.857 0.01 . 1 . . . A 23 ALA HA . 19729 1 166 . 1 1 23 23 ALA HB1 H 1 1.400 0.01 . 1 . . . A 23 ALA HB1 . 19729 1 167 . 1 1 23 23 ALA HB2 H 1 1.400 0.01 . 1 . . . A 23 ALA HB2 . 19729 1 168 . 1 1 23 23 ALA HB3 H 1 1.400 0.01 . 1 . . . A 23 ALA HB3 . 19729 1 169 . 1 1 24 24 THR H H 1 8.577 0.01 . 1 . . . A 24 THR H . 19729 1 170 . 1 1 24 24 THR HA H 1 4.686 0.01 . 1 . . . A 24 THR HA . 19729 1 171 . 1 1 24 24 THR HB H 1 4.214 0.01 . 1 . . . A 24 THR HB . 19729 1 172 . 1 1 24 24 THR HG21 H 1 1.257 0.01 . 1 . . . A 24 THR HG21 . 19729 1 173 . 1 1 24 24 THR HG22 H 1 1.257 0.01 . 1 . . . A 24 THR HG22 . 19729 1 174 . 1 1 24 24 THR HG23 H 1 1.257 0.01 . 1 . . . A 24 THR HG23 . 19729 1 175 . 1 1 25 25 SER H H 1 9.536 0.01 . 1 . . . A 25 SER H . 19729 1 176 . 1 1 25 25 SER HA H 1 5.093 0.01 . 1 . . . A 25 SER HA . 19729 1 177 . 1 1 25 25 SER HB2 H 1 3.172 0.01 . 2 . . . A 25 SER HB2 . 19729 1 178 . 1 1 25 25 SER HB3 H 1 3.370 0.01 . 2 . . . A 25 SER HB3 . 19729 1 179 . 1 1 26 26 HIS H H 1 7.845 0.01 . 1 . . . A 26 HIS H . 19729 1 180 . 1 1 26 26 HIS HA H 1 4.497 0.01 . 1 . . . A 26 HIS HA . 19729 1 181 . 1 1 26 26 HIS HB2 H 1 3.190 0.01 . 2 . . . A 26 HIS HB2 . 19729 1 182 . 1 1 26 26 HIS HB3 H 1 3.251 0.01 . 2 . . . A 26 HIS HB3 . 19729 1 183 . 1 1 27 27 GLY HA2 H 1 3.717 0.01 . 2 . . . A 27 GLY HA2 . 19729 1 184 . 1 1 27 27 GLY HA3 H 1 4.121 0.01 . 2 . . . A 27 GLY HA3 . 19729 1 185 . 1 1 28 28 CYS H H 1 7.329 0.01 . 1 . . . A 28 CYS H . 19729 1 186 . 1 1 28 28 CYS HA H 1 5.139 0.01 . 1 . . . A 28 CYS HA . 19729 1 187 . 1 1 28 28 CYS HB2 H 1 2.582 0.01 . 2 . . . A 28 CYS HB2 . 19729 1 188 . 1 1 28 28 CYS HB3 H 1 3.024 0.01 . 2 . . . A 28 CYS HB3 . 19729 1 189 . 1 1 29 29 LYS H H 1 9.020 0.01 . 1 . . . A 29 LYS H . 19729 1 190 . 1 1 29 29 LYS HA H 1 4.061 0.01 . 1 . . . A 29 LYS HA . 19729 1 191 . 1 1 29 29 LYS HB2 H 1 1.784 0.01 . 2 . . . A 29 LYS HB2 . 19729 1 192 . 1 1 29 29 LYS HB3 H 1 1.784 0.01 . 2 . . . A 29 LYS HB3 . 19729 1 193 . 1 1 29 29 LYS HG2 H 1 1.413 0.01 . 2 . . . A 29 LYS HG2 . 19729 1 194 . 1 1 29 29 LYS HG3 H 1 1.490 0.01 . 2 . . . A 29 LYS HG3 . 19729 1 195 . 1 1 29 29 LYS HD2 H 1 1.684 0.01 . 2 . . . A 29 LYS HD2 . 19729 1 196 . 1 1 29 29 LYS HD3 H 1 1.684 0.01 . 2 . . . A 29 LYS HD3 . 19729 1 197 . 1 1 29 29 LYS HE2 H 1 2.990 0.01 . 2 . . . A 29 LYS HE2 . 19729 1 198 . 1 1 29 29 LYS HE3 H 1 2.990 0.01 . 2 . . . A 29 LYS HE3 . 19729 1 199 . 1 1 30 30 MET HA H 1 4.501 0.01 . 1 . . . A 30 MET HA . 19729 1 200 . 1 1 30 30 MET HB2 H 1 1.910 0.01 . 2 . . . A 30 MET HB2 . 19729 1 201 . 1 1 30 30 MET HB3 H 1 1.910 0.01 . 2 . . . A 30 MET HB3 . 19729 1 202 . 1 1 30 30 MET HG2 H 1 2.364 0.01 . 2 . . . A 30 MET HG2 . 19729 1 203 . 1 1 30 30 MET HG3 H 1 2.364 0.01 . 2 . . . A 30 MET HG3 . 19729 1 204 . 1 1 30 30 MET HE1 H 1 2.080 0.01 . 1 . . . A 30 MET HE1 . 19729 1 205 . 1 1 30 30 MET HE2 H 1 2.080 0.01 . 1 . . . A 30 MET HE2 . 19729 1 206 . 1 1 30 30 MET HE3 H 1 2.080 0.01 . 1 . . . A 30 MET HE3 . 19729 1 207 . 1 1 31 31 TYR H H 1 7.863 0.01 . 1 . . . A 31 TYR H . 19729 1 208 . 1 1 31 31 TYR HA H 1 5.115 0.01 . 1 . . . A 31 TYR HA . 19729 1 209 . 1 1 31 31 TYR HB2 H 1 2.516 0.01 . 2 . . . A 31 TYR HB2 . 19729 1 210 . 1 1 31 31 TYR HB3 H 1 2.804 0.01 . 2 . . . A 31 TYR HB3 . 19729 1 211 . 1 1 31 31 TYR HD1 H 1 7.001 0.01 . 4 . . . A 31 TYR HD1 . 19729 1 212 . 1 1 31 31 TYR HD2 H 1 7.001 0.01 . 4 . . . A 31 TYR HD2 . 19729 1 213 . 1 1 31 31 TYR HE1 H 1 7.001 0.01 . 4 . . . A 31 TYR HE1 . 19729 1 214 . 1 1 31 31 TYR HE2 H 1 7.001 0.01 . 4 . . . A 31 TYR HE2 . 19729 1 215 . 1 1 32 32 CYS H H 1 8.876 0.01 . 1 . . . A 32 CYS H . 19729 1 216 . 1 1 32 32 CYS HA H 1 4.880 0.01 . 1 . . . A 32 CYS HA . 19729 1 217 . 1 1 32 32 CYS HB2 H 1 2.266 0.01 . 2 . . . A 32 CYS HB2 . 19729 1 218 . 1 1 32 32 CYS HB3 H 1 2.828 0.01 . 2 . . . A 32 CYS HB3 . 19729 1 219 . 1 1 33 33 CYS H H 1 8.657 0.01 . 1 . . . A 33 CYS H . 19729 1 220 . 1 1 33 33 CYS HA H 1 4.890 0.01 . 1 . . . A 33 CYS HA . 19729 1 221 . 1 1 33 33 CYS HB2 H 1 1.461 0.01 . 2 . . . A 33 CYS HB2 . 19729 1 222 . 1 1 33 33 CYS HB3 H 1 2.361 0.01 . 2 . . . A 33 CYS HB3 . 19729 1 223 . 1 1 34 34 LEU H H 1 8.783 0.01 . 1 . . . A 34 LEU H . 19729 1 224 . 1 1 34 34 LEU HA H 1 4.703 0.01 . 1 . . . A 34 LEU HA . 19729 1 225 . 1 1 34 34 LEU HB2 H 1 1.005 0.01 . 2 . . . A 34 LEU HB2 . 19729 1 226 . 1 1 34 34 LEU HB3 H 1 1.295 0.01 . 2 . . . A 34 LEU HB3 . 19729 1 227 . 1 1 34 34 LEU HG H 1 1.227 0.01 . 1 . . . A 34 LEU HG . 19729 1 228 . 1 1 34 34 LEU HD11 H 1 -0.027 0.01 . 2 . . . A 34 LEU HD11 . 19729 1 229 . 1 1 34 34 LEU HD12 H 1 -0.027 0.01 . 2 . . . A 34 LEU HD12 . 19729 1 230 . 1 1 34 34 LEU HD13 H 1 -0.027 0.01 . 2 . . . A 34 LEU HD13 . 19729 1 231 . 1 1 34 34 LEU HD21 H 1 -0.272 0.01 . 2 . . . A 34 LEU HD21 . 19729 1 232 . 1 1 34 34 LEU HD22 H 1 -0.272 0.01 . 2 . . . A 34 LEU HD22 . 19729 1 233 . 1 1 34 34 LEU HD23 H 1 -0.272 0.01 . 2 . . . A 34 LEU HD23 . 19729 1 234 . 1 1 35 35 PRO HA H 1 4.621 0.01 . 1 . . . A 35 PRO HA . 19729 1 235 . 1 1 35 35 PRO HB2 H 1 2.086 0.01 . 2 . . . A 35 PRO HB2 . 19729 1 236 . 1 1 35 35 PRO HB3 H 1 2.510 0.01 . 2 . . . A 35 PRO HB3 . 19729 1 237 . 1 1 35 35 PRO HG2 H 1 2.161 0.01 . 2 . . . A 35 PRO HG2 . 19729 1 238 . 1 1 35 35 PRO HG3 H 1 2.161 0.01 . 2 . . . A 35 PRO HG3 . 19729 1 239 . 1 1 35 35 PRO HD2 H 1 3.294 0.01 . 2 . . . A 35 PRO HD2 . 19729 1 240 . 1 1 35 35 PRO HD3 H 1 3.788 0.01 . 2 . . . A 35 PRO HD3 . 19729 1 241 . 1 1 36 36 ALA H H 1 8.623 0.01 . 1 . . . A 36 ALA H . 19729 1 242 . 1 1 36 36 ALA HA H 1 4.172 0.01 . 1 . . . A 36 ALA HA . 19729 1 243 . 1 1 36 36 ALA HB1 H 1 1.529 0.01 . 1 . . . A 36 ALA HB1 . 19729 1 244 . 1 1 36 36 ALA HB2 H 1 1.529 0.01 . 1 . . . A 36 ALA HB2 . 19729 1 245 . 1 1 36 36 ALA HB3 H 1 1.529 0.01 . 1 . . . A 36 ALA HB3 . 19729 1 246 . 1 1 37 37 SER H H 1 7.771 0.01 . 1 . . . A 37 SER H . 19729 1 247 . 1 1 37 37 SER HA H 1 4.281 0.01 . 1 . . . A 37 SER HA . 19729 1 248 . 1 1 37 37 SER HB2 H 1 3.847 0.01 . 2 . . . A 37 SER HB2 . 19729 1 249 . 1 1 37 37 SER HB3 H 1 4.110 0.01 . 2 . . . A 37 SER HB3 . 19729 1 250 . 1 1 38 38 TRP H H 1 8.073 0.01 . 1 . . . A 38 TRP H . 19729 1 251 . 1 1 38 38 TRP HA H 1 4.217 0.01 . 1 . . . A 38 TRP HA . 19729 1 252 . 1 1 38 38 TRP HB2 H 1 3.183 0.01 . 2 . . . A 38 TRP HB2 . 19729 1 253 . 1 1 38 38 TRP HB3 H 1 3.256 0.01 . 2 . . . A 38 TRP HB3 . 19729 1 254 . 1 1 38 38 TRP HD1 H 1 6.874 0.01 . 1 . . . A 38 TRP HD1 . 19729 1 255 . 1 1 38 38 TRP HE1 H 1 9.614 0.01 . 1 . . . A 38 TRP HE1 . 19729 1 256 . 1 1 38 38 TRP HE3 H 1 7.376 0.01 . 1 . . . A 38 TRP HE3 . 19729 1 257 . 1 1 38 38 TRP HZ2 H 1 7.346 0.01 . 1 . . . A 38 TRP HZ2 . 19729 1 258 . 1 1 38 38 TRP HZ3 H 1 6.916 0.01 . 1 . . . A 38 TRP HZ3 . 19729 1 259 . 1 1 38 38 TRP HH2 H 1 7.072 0.01 . 1 . . . A 38 TRP HH2 . 19729 1 260 . 1 1 39 39 LYS H H 1 7.190 0.01 . 1 . . . A 39 LYS H . 19729 1 261 . 1 1 39 39 LYS HA H 1 4.059 0.01 . 1 . . . A 39 LYS HA . 19729 1 262 . 1 1 39 39 LYS HB2 H 1 1.365 0.01 . 2 . . . A 39 LYS HB2 . 19729 1 263 . 1 1 39 39 LYS HB3 H 1 1.365 0.01 . 2 . . . A 39 LYS HB3 . 19729 1 264 . 1 1 39 39 LYS HG2 H 1 1.164 0.01 . 2 . . . A 39 LYS HG2 . 19729 1 265 . 1 1 39 39 LYS HG3 H 1 1.164 0.01 . 2 . . . A 39 LYS HG3 . 19729 1 266 . 1 1 39 39 LYS HD2 H 1 1.519 0.01 . 2 . . . A 39 LYS HD2 . 19729 1 267 . 1 1 39 39 LYS HD3 H 1 1.519 0.01 . 2 . . . A 39 LYS HD3 . 19729 1 268 . 1 1 39 39 LYS HE2 H 1 2.878 0.01 . 2 . . . A 39 LYS HE2 . 19729 1 269 . 1 1 39 39 LYS HE3 H 1 2.878 0.01 . 2 . . . A 39 LYS HE3 . 19729 1 270 . 1 1 40 40 TRP H H 1 7.669 0.01 . 1 . . . A 40 TRP H . 19729 1 271 . 1 1 40 40 TRP HA H 1 4.202 0.01 . 1 . . . A 40 TRP HA . 19729 1 272 . 1 1 40 40 TRP HB2 H 1 3.170 0.01 . 2 . . . A 40 TRP HB2 . 19729 1 273 . 1 1 40 40 TRP HB3 H 1 3.170 0.01 . 2 . . . A 40 TRP HB3 . 19729 1 274 . 1 1 40 40 TRP HD1 H 1 7.244 0.01 . 1 . . . A 40 TRP HD1 . 19729 1 275 . 1 1 40 40 TRP HE1 H 1 10.216 0.01 . 1 . . . A 40 TRP HE1 . 19729 1 276 . 1 1 40 40 TRP HE3 H 1 7.717 0.01 . 1 . . . A 40 TRP HE3 . 19729 1 277 . 1 1 40 40 TRP HZ2 H 1 7.523 0.01 . 1 . . . A 40 TRP HZ2 . 19729 1 278 . 1 1 40 40 TRP HZ3 H 1 7.197 0.01 . 1 . . . A 40 TRP HZ3 . 19729 1 279 . 1 1 40 40 TRP HH2 H 1 7.175 0.01 . 1 . . . A 40 TRP HH2 . 19729 1 280 . 1 1 41 41 LYS H H 1 7.297 0.01 . 1 . . . A 41 LYS H . 19729 1 281 . 1 1 41 41 LYS HA H 1 4.020 0.01 . 1 . . . A 41 LYS HA . 19729 1 282 . 1 1 41 41 LYS HB2 H 1 1.634 0.01 . 2 . . . A 41 LYS HB2 . 19729 1 283 . 1 1 41 41 LYS HB3 H 1 1.634 0.01 . 2 . . . A 41 LYS HB3 . 19729 1 284 . 1 1 41 41 LYS HG2 H 1 1.133 0.01 . 2 . . . A 41 LYS HG2 . 19729 1 285 . 1 1 41 41 LYS HG3 H 1 1.133 0.01 . 2 . . . A 41 LYS HG3 . 19729 1 286 . 1 1 41 41 LYS HD2 H 1 1.543 0.01 . 2 . . . A 41 LYS HD2 . 19729 1 287 . 1 1 41 41 LYS HD3 H 1 1.543 0.01 . 2 . . . A 41 LYS HD3 . 19729 1 288 . 1 1 41 41 LYS HE2 H 1 2.862 0.01 . 2 . . . A 41 LYS HE2 . 19729 1 289 . 1 1 41 41 LYS HE3 H 1 2.862 0.01 . 2 . . . A 41 LYS HE3 . 19729 1 stop_ save_