data_27962 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27962 _Entry.Title ; 1H, 15N, and 13C chemical shifts of red abalone FITZAP-8D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-28 _Entry.Accession_date 2019-06-28 _Entry.Last_release_date 2019-07-01 _Entry.Original_release_date 2019-07-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Damien Wilburn . B. . . 27962 2 Lisa Tuttle . M. . . 27962 3 Rachel Klevit . E. . . 27962 4 Willie Swanson . J. . . 27962 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Washington' . 27962 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27962 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 27962 '15N chemical shifts' 26 27962 '1H chemical shifts' 121 27962 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 . . 2020-03-31 2019-06-28 update BMRB 'update entry citation' 27962 1 . . 2020-02-26 2019-06-28 original author 'original release' 27962 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27962 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31868593 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Indirect sexual selection drives rapid sperm protein evolution in abalone ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full . _Citation.Journal_volume 8 _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 e52628 _Citation.Page_last e52628 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Damien Wilburn . B. . . 27962 1 2 Lisa Tuttle . M. . . 27962 1 3 Rachel Klevit . E. . . 27962 1 4 Willie Swanson . J. . . 27962 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27962 _Assembly.ID 1 _Assembly.Name FITZAP-8D _Assembly.BMRB_code . _Assembly.Number_of_components . _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 FITZAP-8D 1 $FITZAP-8D A . yes native yes no . . . 27962 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FITZAP-8D _Entity.Sf_category entity _Entity.Sf_framecode FITZAP-8D _Entity.Entry_ID 27962 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FITZAP-8D _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHGRTSSYDDDDDDDDEPP KDLITKDVIEAVGGNIKMFQ RRKRSADLDYGGRYGNDDPD SYLE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-3 to 36' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -3 GLY . 27962 1 2 -2 SER . 27962 1 3 -1 HIS . 27962 1 4 0 GLY . 27962 1 5 1 ARG . 27962 1 6 2 THR . 27962 1 7 3 SER . 27962 1 8 4 SER . 27962 1 9 5 TYR . 27962 1 10 6 ASP . 27962 1 11 7 ASP . 27962 1 12 8 ASP . 27962 1 13 9 ASP . 27962 1 14 10 ASP . 27962 1 15 11 ASP . 27962 1 16 12 ASP . 27962 1 17 13 ASP . 27962 1 18 14 GLU . 27962 1 19 15 PRO . 27962 1 20 16 PRO . 27962 1 21 17 LYS . 27962 1 22 18 ASP . 27962 1 23 19 LEU . 27962 1 24 20 ILE . 27962 1 25 21 THR . 27962 1 26 22 LYS . 27962 1 27 23 ASP . 27962 1 28 24 VAL . 27962 1 29 25 ILE . 27962 1 30 26 GLU . 27962 1 31 27 ALA . 27962 1 32 28 VAL . 27962 1 33 29 GLY . 27962 1 34 30 GLY . 27962 1 35 31 ASN . 27962 1 36 32 ILE . 27962 1 37 33 LYS . 27962 1 38 34 MET . 27962 1 39 35 PHE . 27962 1 40 36 GLN . 27962 1 41 37 ARG . 27962 1 42 38 ARG . 27962 1 43 39 LYS . 27962 1 44 40 ARG . 27962 1 45 41 SER . 27962 1 46 42 ALA . 27962 1 47 43 ASP . 27962 1 48 44 LEU . 27962 1 49 45 ASP . 27962 1 50 46 TYR . 27962 1 51 47 GLY . 27962 1 52 48 GLY . 27962 1 53 49 ARG . 27962 1 54 50 TYR . 27962 1 55 51 GLY . 27962 1 56 52 ASN . 27962 1 57 53 ASP . 27962 1 58 54 ASP . 27962 1 59 55 PRO . 27962 1 60 56 ASP . 27962 1 61 57 SER . 27962 1 62 58 TYR . 27962 1 63 59 LEU . 27962 1 64 60 GLU . 27962 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 27962 1 . SER 2 2 27962 1 . HIS 3 3 27962 1 . GLY 4 4 27962 1 . ARG 5 5 27962 1 . THR 6 6 27962 1 . SER 7 7 27962 1 . SER 8 8 27962 1 . TYR 9 9 27962 1 . ASP 10 10 27962 1 . ASP 11 11 27962 1 . ASP 12 12 27962 1 . ASP 13 13 27962 1 . ASP 14 14 27962 1 . ASP 15 15 27962 1 . ASP 16 16 27962 1 . ASP 17 17 27962 1 . GLU 18 18 27962 1 . PRO 19 19 27962 1 . PRO 20 20 27962 1 . LYS 21 21 27962 1 . ASP 22 22 27962 1 . LEU 23 23 27962 1 . ILE 24 24 27962 1 . THR 25 25 27962 1 . LYS 26 26 27962 1 . ASP 27 27 27962 1 . VAL 28 28 27962 1 . ILE 29 29 27962 1 . GLU 30 30 27962 1 . ALA 31 31 27962 1 . VAL 32 32 27962 1 . GLY 33 33 27962 1 . GLY 34 34 27962 1 . ASN 35 35 27962 1 . ILE 36 36 27962 1 . LYS 37 37 27962 1 . MET 38 38 27962 1 . PHE 39 39 27962 1 . GLN 40 40 27962 1 . ARG 41 41 27962 1 . ARG 42 42 27962 1 . LYS 43 43 27962 1 . ARG 44 44 27962 1 . SER 45 45 27962 1 . ALA 46 46 27962 1 . ASP 47 47 27962 1 . LEU 48 48 27962 1 . ASP 49 49 27962 1 . TYR 50 50 27962 1 . GLY 51 51 27962 1 . GLY 52 52 27962 1 . ARG 53 53 27962 1 . TYR 54 54 27962 1 . GLY 55 55 27962 1 . ASN 56 56 27962 1 . ASP 57 57 27962 1 . ASP 58 58 27962 1 . PRO 59 59 27962 1 . ASP 60 60 27962 1 . SER 61 61 27962 1 . TYR 62 62 27962 1 . LEU 63 63 27962 1 . GLU 64 64 27962 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 27962 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FITZAP-8D . 6454 organism . 'Haliotis rufescens' 'Red abalone' . . Eukaryota Metazoa Haliotis rufescens . . . . . . . . . . . . . 27962 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 27962 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FITZAP-8D . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET11d . . ; Expression construct includes (from N- to C-terminus) a 6xHis tag, maltose binding protein, shorter hydrophilic linker, TEV cleavage site, an ATCUN motif, and FITZAP-8D. ; 27962 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_rFITZAP-8D _Sample.Sf_category sample _Sample.Sf_framecode rFITZAP-8D _Sample.Entry_ID 27962 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FITZAP-8D+ATCUN '[U-99% 13C; U-99% 15N]' . . 1 $FITZAP-8D . . 1 . . mM . . . . 27962 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27962 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '50 mM NaCl, 10 mM Tris pH 7.4' 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' 0.05 . M 27962 1 pH 7.4 . pH 27962 1 pressure 1 . atm 27962 1 temperature 298 . K 27962 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27962 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27962 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27962 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27962 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27962 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27962 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27962 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27962 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27962 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 27962 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 27962 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift calculation' 27962 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 27962 _Software.ID 5 _Software.Type . _Software.Name X-PLOR_NIH _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 27962 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 27962 5 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 27962 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27962 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 800 . . . 27962 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 27962 _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-15N HSQC' no . . . . . . . . . . 1 $rFITZAP-8D isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27962 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $rFITZAP-8D isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27962 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $rFITZAP-8D isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27962 1 4 '3D HNCO' no . . . . . . . . . . 1 $rFITZAP-8D isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27962 1 5 '3D HNCACB' no . . . . . . . . . . 1 $rFITZAP-8D isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27962 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $rFITZAP-8D isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27962 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $rFITZAP-8D isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27962 1 8 '3D HNHA' no . . . . . . . . . . 1 $rFITZAP-8D isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27962 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 27962 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.00 . indirect 0.251449530 . . . . . 27962 1 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . 27962 1 N 15 water protons . . . . ppm 0.00 . indirect 0.101329118 . . . . . 27962 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 27962 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27962 1 2 '2D 1H-13C HSQC' . . . 27962 1 3 '3D CBCA(CO)NH' . . . 27962 1 4 '3D HNCO' . . . 27962 1 5 '3D HNCACB' . . . 27962 1 6 '3D 1H-15N NOESY' . . . 27962 1 7 '3D 1H-15N TOCSY' . . . 27962 1 8 '3D HNHA' . . . 27962 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 5 5 ARG H H 1 7.853 0.00 . . . . . . . 1 ARG H . 27962 1 2 . 1 . 1 5 5 ARG CA C 13 55.713 0.00 . . . . . . . 1 ARG CA . 27962 1 3 . 1 . 1 5 5 ARG CB C 13 31.355 0.00 . . . . . . . 1 ARG CB . 27962 1 4 . 1 . 1 5 5 ARG N N 15 119.723 0.01 . . . . . . . 1 ARG N . 27962 1 5 . 1 . 1 6 6 THR HB H 1 4.256 0.00 . . . . . . . 2 THR HB . 27962 1 6 . 1 . 1 6 6 THR CB C 13 69.798 0.00 . . . . . . . 2 THR CB . 27962 1 7 . 1 . 1 8 8 SER C C 13 174.080 0.00 . . . . . . . 4 SER C . 27962 1 8 . 1 . 1 8 8 SER CA C 13 58.480 0.02 . . . . . . . 4 SER CA . 27962 1 9 . 1 . 1 8 8 SER CB C 13 63.814 0.03 . . . . . . . 4 SER CB . 27962 1 10 . 1 . 1 9 9 TYR H H 1 8.145 0.00 . . . . . . . 5 TYR H . 27962 1 11 . 1 . 1 9 9 TYR HA H 1 4.520 0.01 . . . . . . . 5 TYR HA . 27962 1 12 . 1 . 1 9 9 TYR HB2 H 1 3.076 0.00 . . . . . . . 5 TYR HB2 . 27962 1 13 . 1 . 1 9 9 TYR HB3 H 1 2.872 0.00 . . . . . . . 5 TYR HB3 . 27962 1 14 . 1 . 1 9 9 TYR C C 13 175.446 0.00 . . . . . . . 5 TYR C . 27962 1 15 . 1 . 1 9 9 TYR CA C 13 58.066 0.03 . . . . . . . 5 TYR CA . 27962 1 16 . 1 . 1 9 9 TYR CB C 13 38.617 0.01 . . . . . . . 5 TYR CB . 27962 1 17 . 1 . 1 9 9 TYR N N 15 121.434 0.03 . . . . . . . 5 TYR N . 27962 1 18 . 1 . 1 10 10 ASP H H 1 8.175 0.00 . . . . . . . 6 ASP H . 27962 1 19 . 1 . 1 10 10 ASP HA H 1 4.536 0.00 . . . . . . . 6 ASP HA . 27962 1 20 . 1 . 1 10 10 ASP HB2 H 1 2.635 0.00 . . . . . . . 6 ASP HB2 . 27962 1 21 . 1 . 1 10 10 ASP HB3 H 1 2.521 0.01 . . . . . . . 6 ASP HB3 . 27962 1 22 . 1 . 1 10 10 ASP CA C 13 54.473 0.00 . . . . . . . 6 ASP CA . 27962 1 23 . 1 . 1 10 10 ASP CB C 13 41.338 0.00 . . . . . . . 6 ASP CB . 27962 1 24 . 1 . 1 10 10 ASP N N 15 120.986 0.01 . . . . . . . 6 ASP N . 27962 1 25 . 1 . 1 17 17 ASP C C 13 175.990 0.00 . . . . . . . 13 ASP C . 27962 1 26 . 1 . 1 17 17 ASP CA C 13 54.343 0.04 . . . . . . . 13 ASP CA . 27962 1 27 . 1 . 1 17 17 ASP CB C 13 41.313 0.02 . . . . . . . 13 ASP CB . 27962 1 28 . 1 . 1 18 18 GLU H H 1 8.166 0.00 . . . . . . . 14 GLU H . 27962 1 29 . 1 . 1 18 18 GLU HA H 1 4.502 0.00 . . . . . . . 14 GLU HA . 27962 1 30 . 1 . 1 18 18 GLU HB2 H 1 1.877 0.01 . . . . . . . 14 GLU HB . 27962 1 31 . 1 . 1 18 18 GLU HB3 H 1 1.877 0.01 . . . . . . . 14 GLU HB . 27962 1 32 . 1 . 1 18 18 GLU HG2 H 1 2.228 0.01 . . . . . . . 14 GLU HG . 27962 1 33 . 1 . 1 18 18 GLU HG3 H 1 2.228 0.01 . . . . . . . 14 GLU HG . 27962 1 34 . 1 . 1 18 18 GLU CA C 13 55.249 0.00 . . . . . . . 14 GLU CA . 27962 1 35 . 1 . 1 18 18 GLU CB C 13 30.032 0.00 . . . . . . . 14 GLU CB . 27962 1 36 . 1 . 1 18 18 GLU N N 15 122.370 0.03 . . . . . . . 14 GLU N . 27962 1 37 . 1 . 1 20 20 PRO HA H 1 4.378 0.00 . . . . . . . 16 PRO HA . 27962 1 38 . 1 . 1 20 20 PRO C C 13 177.123 0.00 . . . . . . . 16 PRO C . 27962 1 39 . 1 . 1 20 20 PRO CA C 13 62.880 0.02 . . . . . . . 16 PRO CA . 27962 1 40 . 1 . 1 20 20 PRO CB C 13 32.115 0.01 . . . . . . . 16 PRO CB . 27962 1 41 . 1 . 1 21 21 LYS H H 1 8.438 0.00 . . . . . . . 17 LYS H . 27962 1 42 . 1 . 1 21 21 LYS HA H 1 4.227 0.00 . . . . . . . 17 LYS HA . 27962 1 43 . 1 . 1 21 21 LYS HB2 H 1 1.691 0.00 . . . . . . . 17 LYS HB . 27962 1 44 . 1 . 1 21 21 LYS HB3 H 1 1.691 0.00 . . . . . . . 17 LYS HB . 27962 1 45 . 1 . 1 21 21 LYS HG2 H 1 1.421 0.00 . . . . . . . 17 LYS HG . 27962 1 46 . 1 . 1 21 21 LYS HG3 H 1 1.421 0.00 . . . . . . . 17 LYS HG . 27962 1 47 . 1 . 1 21 21 LYS CA C 13 56.254 0.04 . . . . . . . 17 LYS CA . 27962 1 48 . 1 . 1 21 21 LYS CB C 13 33.186 0.00 . . . . . . . 17 LYS CB . 27962 1 49 . 1 . 1 21 21 LYS N N 15 121.840 0.03 . . . . . . . 17 LYS N . 27962 1 50 . 1 . 1 22 22 ASP H H 1 8.343 0.00 . . . . . . . 18 ASP H . 27962 1 51 . 1 . 1 22 22 ASP HA H 1 4.518 0.00 . . . . . . . 18 ASP HA . 27962 1 52 . 1 . 1 22 22 ASP C C 13 175.886 0.00 . . . . . . . 18 ASP C . 27962 1 53 . 1 . 1 22 22 ASP CA C 13 54.282 0.00 . . . . . . . 18 ASP CA . 27962 1 54 . 1 . 1 22 22 ASP CB C 13 41.049 0.03 . . . . . . . 18 ASP CB . 27962 1 55 . 1 . 1 22 22 ASP N N 15 120.155 0.01 . . . . . . . 18 ASP N . 27962 1 56 . 1 . 1 23 23 LEU H H 1 8.120 0.00 . . . . . . . 19 LEU H . 27962 1 57 . 1 . 1 23 23 LEU HA H 1 4.274 0.01 . . . . . . . 19 LEU HA . 27962 1 58 . 1 . 1 23 23 LEU HB2 H 1 1.561 0.00 . . . . . . . 19 LEU HB . 27962 1 59 . 1 . 1 23 23 LEU HB3 H 1 1.561 0.00 . . . . . . . 19 LEU HB . 27962 1 60 . 1 . 1 23 23 LEU C C 13 177.217 0.00 . . . . . . . 19 LEU C . 27962 1 61 . 1 . 1 23 23 LEU CA C 13 55.365 0.03 . . . . . . . 19 LEU CA . 27962 1 62 . 1 . 1 23 23 LEU CB C 13 42.348 0.03 . . . . . . . 19 LEU CB . 27962 1 63 . 1 . 1 23 23 LEU N N 15 122.268 0.04 . . . . . . . 19 LEU N . 27962 1 64 . 1 . 1 24 24 ILE H H 1 8.123 0.00 . . . . . . . 20 ILE H . 27962 1 65 . 1 . 1 24 24 ILE HA H 1 4.163 0.00 . . . . . . . 20 ILE HA . 27962 1 66 . 1 . 1 24 24 ILE HB H 1 1.855 0.00 . . . . . . . 20 ILE HB . 27962 1 67 . 1 . 1 24 24 ILE HG12 H 1 1.152 0.00 . . . . . . . 20 ILE HG1 . 27962 1 68 . 1 . 1 24 24 ILE HG13 H 1 1.152 0.00 . . . . . . . 20 ILE HG1 . 27962 1 69 . 1 . 1 24 24 ILE HG21 H 1 0.856 0.00 . . . . . . . 20 ILE HG2 . 27962 1 70 . 1 . 1 24 24 ILE HG22 H 1 0.856 0.00 . . . . . . . 20 ILE HG2 . 27962 1 71 . 1 . 1 24 24 ILE HG23 H 1 0.856 0.00 . . . . . . . 20 ILE HG2 . 27962 1 72 . 1 . 1 24 24 ILE HD11 H 1 0.840 0.00 . . . . . . . 20 ILE HD1 . 27962 1 73 . 1 . 1 24 24 ILE HD12 H 1 0.840 0.00 . . . . . . . 20 ILE HD1 . 27962 1 74 . 1 . 1 24 24 ILE HD13 H 1 0.840 0.00 . . . . . . . 20 ILE HD1 . 27962 1 75 . 1 . 1 24 24 ILE C C 13 176.434 0.00 . . . . . . . 20 ILE C . 27962 1 76 . 1 . 1 24 24 ILE CA C 13 61.134 0.04 . . . . . . . 20 ILE CA . 27962 1 77 . 1 . 1 24 24 ILE CB C 13 38.423 0.02 . . . . . . . 20 ILE CB . 27962 1 78 . 1 . 1 24 24 ILE N N 15 122.055 0.07 . . . . . . . 20 ILE N . 27962 1 79 . 1 . 1 25 25 THR H H 1 8.164 0.00 . . . . . . . 21 THR H . 27962 1 80 . 1 . 1 25 25 THR HA H 1 4.274 0.00 . . . . . . . 21 THR HA . 27962 1 81 . 1 . 1 25 25 THR HB H 1 4.156 0.00 . . . . . . . 21 THR HB . 27962 1 82 . 1 . 1 25 25 THR C C 13 174.326 0.00 . . . . . . . 21 THR C . 27962 1 83 . 1 . 1 25 25 THR CA C 13 61.847 0.02 . . . . . . . 21 THR CA . 27962 1 84 . 1 . 1 25 25 THR CB C 13 69.708 0.01 . . . . . . . 21 THR CB . 27962 1 85 . 1 . 1 25 25 THR N N 15 118.794 0.01 . . . . . . . 21 THR N . 27962 1 86 . 1 . 1 26 26 LYS H H 1 8.297 0.00 . . . . . . . 22 LYS H . 27962 1 87 . 1 . 1 26 26 LYS HA H 1 4.256 0.00 . . . . . . . 22 LYS HA . 27962 1 88 . 1 . 1 26 26 LYS HB2 H 1 1.781 0.01 . . . . . . . 22 LYS HB . 27962 1 89 . 1 . 1 26 26 LYS HB3 H 1 1.781 0.01 . . . . . . . 22 LYS HB . 27962 1 90 . 1 . 1 26 26 LYS C C 13 176.437 0.00 . . . . . . . 22 LYS C . 27962 1 91 . 1 . 1 26 26 LYS CA C 13 56.376 0.07 . . . . . . . 22 LYS CA . 27962 1 92 . 1 . 1 26 26 LYS CB C 13 33.175 0.04 . . . . . . . 22 LYS CB . 27962 1 93 . 1 . 1 26 26 LYS N N 15 123.791 0.03 . . . . . . . 22 LYS N . 27962 1 94 . 1 . 1 27 27 ASP H H 1 8.297 0.00 . . . . . . . 23 ASP H . 27962 1 95 . 1 . 1 27 27 ASP HA H 1 4.529 0.00 . . . . . . . 23 ASP HA . 27962 1 96 . 1 . 1 27 27 ASP C C 13 176.047 0.00 . . . . . . . 23 ASP C . 27962 1 97 . 1 . 1 27 27 ASP CA C 13 54.691 0.01 . . . . . . . 23 ASP CA . 27962 1 98 . 1 . 1 27 27 ASP CB C 13 41.111 0.04 . . . . . . . 23 ASP CB . 27962 1 99 . 1 . 1 27 27 ASP N N 15 120.361 0.03 . . . . . . . 23 ASP N . 27962 1 100 . 1 . 1 28 28 VAL H H 1 8.025 0.00 . . . . . . . 24 VAL H . 27962 1 101 . 1 . 1 28 28 VAL HA H 1 4.034 0.00 . . . . . . . 24 VAL HA . 27962 1 102 . 1 . 1 28 28 VAL HB H 1 2.030 0.00 . . . . . . . 24 VAL HB . 27962 1 103 . 1 . 1 28 28 VAL HG11 H 1 0.876 0.00 . . . . . . . 24 VAL HG1 . 27962 1 104 . 1 . 1 28 28 VAL HG12 H 1 0.876 0.00 . . . . . . . 24 VAL HG1 . 27962 1 105 . 1 . 1 28 28 VAL HG13 H 1 0.876 0.00 . . . . . . . 24 VAL HG1 . 27962 1 106 . 1 . 1 28 28 VAL HG21 H 1 0.873 0.00 . . . . . . . 24 VAL HG2 . 27962 1 107 . 1 . 1 28 28 VAL HG22 H 1 0.873 0.00 . . . . . . . 24 VAL HG2 . 27962 1 108 . 1 . 1 28 28 VAL HG23 H 1 0.873 0.00 . . . . . . . 24 VAL HG2 . 27962 1 109 . 1 . 1 28 28 VAL C C 13 176.093 0.00 . . . . . . . 24 VAL C . 27962 1 110 . 1 . 1 28 28 VAL CA C 13 62.595 0.04 . . . . . . . 24 VAL CA . 27962 1 111 . 1 . 1 28 28 VAL CB C 13 32.776 0.06 . . . . . . . 24 VAL CB . 27962 1 112 . 1 . 1 28 28 VAL N N 15 120.392 0.02 . . . . . . . 24 VAL N . 27962 1 113 . 1 . 1 29 29 ILE H H 1 8.180 0.00 . . . . . . . 25 ILE H . 27962 1 114 . 1 . 1 29 29 ILE HA H 1 4.085 0.00 . . . . . . . 25 ILE HA . 27962 1 115 . 1 . 1 29 29 ILE HB H 1 1.813 0.01 . . . . . . . 25 ILE HB . 27962 1 116 . 1 . 1 29 29 ILE HG12 H 1 1.422 0.01 . . . . . . . 25 ILE HG1 . 27962 1 117 . 1 . 1 29 29 ILE HG13 H 1 1.422 0.01 . . . . . . . 25 ILE HG1 . 27962 1 118 . 1 . 1 29 29 ILE HG21 H 1 0.848 0.00 . . . . . . . 25 ILE HG2 . 27962 1 119 . 1 . 1 29 29 ILE HG22 H 1 0.848 0.00 . . . . . . . 25 ILE HG2 . 27962 1 120 . 1 . 1 29 29 ILE HG23 H 1 0.848 0.00 . . . . . . . 25 ILE HG2 . 27962 1 121 . 1 . 1 29 29 ILE HD11 H 1 1.137 0.01 . . . . . . . 25 ILE HD1 . 27962 1 122 . 1 . 1 29 29 ILE HD12 H 1 1.137 0.01 . . . . . . . 25 ILE HD1 . 27962 1 123 . 1 . 1 29 29 ILE HD13 H 1 1.137 0.01 . . . . . . . 25 ILE HD1 . 27962 1 124 . 1 . 1 29 29 ILE C C 13 176.339 0.00 . . . . . . . 25 ILE C . 27962 1 125 . 1 . 1 29 29 ILE CA C 13 61.232 0.02 . . . . . . . 25 ILE CA . 27962 1 126 . 1 . 1 29 29 ILE CB C 13 38.528 0.03 . . . . . . . 25 ILE CB . 27962 1 127 . 1 . 1 29 29 ILE N N 15 124.797 0.03 . . . . . . . 25 ILE N . 27962 1 128 . 1 . 1 30 30 GLU H H 1 8.419 0.00 . . . . . . . 26 GLU H . 27962 1 129 . 1 . 1 30 30 GLU HA H 1 4.200 0.01 . . . . . . . 26 GLU HA . 27962 1 130 . 1 . 1 30 30 GLU HB2 H 1 1.917 0.00 . . . . . . . 26 GLU HB . 27962 1 131 . 1 . 1 30 30 GLU HB3 H 1 1.917 0.00 . . . . . . . 26 GLU HB . 27962 1 132 . 1 . 1 30 30 GLU HG2 H 1 2.203 0.00 . . . . . . . 26 GLU HG . 27962 1 133 . 1 . 1 30 30 GLU HG3 H 1 2.203 0.00 . . . . . . . 26 GLU HG . 27962 1 134 . 1 . 1 30 30 GLU C C 13 176.041 0.00 . . . . . . . 26 GLU C . 27962 1 135 . 1 . 1 30 30 GLU CA C 13 56.537 0.10 . . . . . . . 26 GLU CA . 27962 1 136 . 1 . 1 30 30 GLU CB C 13 30.372 0.05 . . . . . . . 26 GLU CB . 27962 1 137 . 1 . 1 30 30 GLU N N 15 125.182 0.03 . . . . . . . 26 GLU N . 27962 1 138 . 1 . 1 31 31 ALA H H 1 8.276 0.01 . . . . . . . 27 ALA H . 27962 1 139 . 1 . 1 31 31 ALA HA H 1 4.294 0.01 . . . . . . . 27 ALA HA . 27962 1 140 . 1 . 1 31 31 ALA HB1 H 1 1.331 0.00 . . . . . . . 27 ALA HB . 27962 1 141 . 1 . 1 31 31 ALA HB2 H 1 1.331 0.00 . . . . . . . 27 ALA HB . 27962 1 142 . 1 . 1 31 31 ALA HB3 H 1 1.331 0.00 . . . . . . . 27 ALA HB . 27962 1 143 . 1 . 1 31 31 ALA C C 13 177.778 0.00 . . . . . . . 27 ALA C . 27962 1 144 . 1 . 1 31 31 ALA CA C 13 52.475 0.04 . . . . . . . 27 ALA CA . 27962 1 145 . 1 . 1 31 31 ALA CB C 13 19.169 0.04 . . . . . . . 27 ALA CB . 27962 1 146 . 1 . 1 31 31 ALA N N 15 125.615 0.04 . . . . . . . 27 ALA N . 27962 1 147 . 1 . 1 32 32 VAL H H 1 8.135 0.00 . . . . . . . 28 VAL H . 27962 1 148 . 1 . 1 32 32 VAL HA H 1 4.067 0.00 . . . . . . . 28 VAL HA . 27962 1 149 . 1 . 1 32 32 VAL HB H 1 2.058 0.00 . . . . . . . 28 VAL HB . 27962 1 150 . 1 . 1 32 32 VAL HG11 H 1 0.919 0.00 . . . . . . . 28 VAL HG1 . 27962 1 151 . 1 . 1 32 32 VAL HG12 H 1 0.919 0.00 . . . . . . . 28 VAL HG1 . 27962 1 152 . 1 . 1 32 32 VAL HG13 H 1 0.919 0.00 . . . . . . . 28 VAL HG1 . 27962 1 153 . 1 . 1 32 32 VAL HG21 H 1 0.916 0.00 . . . . . . . 28 VAL HG2 . 27962 1 154 . 1 . 1 32 32 VAL HG22 H 1 0.916 0.00 . . . . . . . 28 VAL HG2 . 27962 1 155 . 1 . 1 32 32 VAL HG23 H 1 0.916 0.00 . . . . . . . 28 VAL HG2 . 27962 1 156 . 1 . 1 32 32 VAL C C 13 176.968 0.00 . . . . . . . 28 VAL C . 27962 1 157 . 1 . 1 32 32 VAL CA C 13 62.651 0.03 . . . . . . . 28 VAL CA . 27962 1 158 . 1 . 1 32 32 VAL CB C 13 32.636 0.05 . . . . . . . 28 VAL CB . 27962 1 159 . 1 . 1 32 32 VAL N N 15 119.623 0.02 . . . . . . . 28 VAL N . 27962 1 160 . 1 . 1 33 33 GLY H H 1 8.494 0.00 . . . . . . . 29 GLY H . 27962 1 161 . 1 . 1 33 33 GLY HA2 H 1 3.933 0.00 . . . . . . . 29 GLY HA . 27962 1 162 . 1 . 1 33 33 GLY HA3 H 1 3.933 0.00 . . . . . . . 29 GLY HA . 27962 1 163 . 1 . 1 33 33 GLY C C 13 174.695 0.00 . . . . . . . 29 GLY C . 27962 1 164 . 1 . 1 33 33 GLY CA C 13 45.380 0.03 . . . . . . . 29 GLY CA . 27962 1 165 . 1 . 1 33 33 GLY N N 15 112.486 0.03 . . . . . . . 29 GLY N . 27962 1 166 . 1 . 1 34 34 GLY H H 1 8.247 0.00 . . . . . . . 30 GLY H . 27962 1 167 . 1 . 1 34 34 GLY C C 13 174.135 0.00 . . . . . . . 30 GLY C . 27962 1 168 . 1 . 1 34 34 GLY CA C 13 45.366 0.05 . . . . . . . 30 GLY CA . 27962 1 169 . 1 . 1 34 34 GLY N N 15 108.436 0.01 . . . . . . . 30 GLY N . 27962 1 170 . 1 . 1 35 35 ASN H H 1 8.322 0.00 . . . . . . . 31 ASN H . 27962 1 171 . 1 . 1 35 35 ASN HD21 H 1 7.579 0.00 . . . . . . . 31 ASN HD21 . 27962 1 172 . 1 . 1 35 35 ASN HD22 H 1 6.896 0.00 . . . . . . . 31 ASN HD22 . 27962 1 173 . 1 . 1 35 35 ASN C C 13 175.100 0.00 . . . . . . . 31 ASN C . 27962 1 174 . 1 . 1 35 35 ASN CA C 13 53.214 0.01 . . . . . . . 31 ASN CA . 27962 1 175 . 1 . 1 35 35 ASN CB C 13 38.804 0.02 . . . . . . . 31 ASN CB . 27962 1 176 . 1 . 1 35 35 ASN N N 15 120.948 0.07 . . . . . . . 31 ASN N . 27962 1 177 . 1 . 1 35 35 ASN ND2 N 15 112.829 0.02 . . . . . . . 31 ASN ND2 . 27962 1 178 . 1 . 1 36 36 ILE H H 1 8.026 0.00 . . . . . . . 32 ILE H . 27962 1 179 . 1 . 1 36 36 ILE HB H 1 1.824 0.00 . . . . . . . 32 ILE HB . 27962 1 180 . 1 . 1 36 36 ILE HG12 H 1 1.390 0.00 . . . . . . . 32 ILE HG1 . 27962 1 181 . 1 . 1 36 36 ILE HG13 H 1 1.390 0.00 . . . . . . . 32 ILE HG1 . 27962 1 182 . 1 . 1 36 36 ILE C C 13 176.075 0.00 . . . . . . . 32 ILE C . 27962 1 183 . 1 . 1 36 36 ILE CA C 13 61.378 0.01 . . . . . . . 32 ILE CA . 27962 1 184 . 1 . 1 36 36 ILE CB C 13 38.622 0.03 . . . . . . . 32 ILE CB . 27962 1 185 . 1 . 1 36 36 ILE N N 15 120.982 0.02 . . . . . . . 32 ILE N . 27962 1 186 . 1 . 1 37 37 LYS H H 1 8.308 0.00 . . . . . . . 33 LYS H . 27962 1 187 . 1 . 1 37 37 LYS HA H 1 4.218 0.00 . . . . . . . 33 LYS HA . 27962 1 188 . 1 . 1 37 37 LYS HB2 H 1 1.657 0.00 . . . . . . . 33 LYS HB . 27962 1 189 . 1 . 1 37 37 LYS HB3 H 1 1.657 0.00 . . . . . . . 33 LYS HB . 27962 1 190 . 1 . 1 37 37 LYS C C 13 176.142 0.00 . . . . . . . 33 LYS C . 27962 1 191 . 1 . 1 37 37 LYS CA C 13 56.227 0.05 . . . . . . . 33 LYS CA . 27962 1 192 . 1 . 1 37 37 LYS CB C 13 32.868 0.05 . . . . . . . 33 LYS CB . 27962 1 193 . 1 . 1 37 37 LYS N N 15 125.294 0.04 . . . . . . . 33 LYS N . 27962 1 194 . 1 . 1 38 38 MET H H 1 8.212 0.00 . . . . . . . 34 MET H . 27962 1 195 . 1 . 1 38 38 MET HA H 1 4.324 0.00 . . . . . . . 34 MET HA . 27962 1 196 . 1 . 1 38 38 MET HE1 H 1 2.006 0.00 . . . . . . . 34 MET HE . 27962 1 197 . 1 . 1 38 38 MET HE2 H 1 2.006 0.00 . . . . . . . 34 MET HE . 27962 1 198 . 1 . 1 38 38 MET HE3 H 1 2.006 0.00 . . . . . . . 34 MET HE . 27962 1 199 . 1 . 1 38 38 MET C C 13 175.617 0.00 . . . . . . . 34 MET C . 27962 1 200 . 1 . 1 38 38 MET CA C 13 55.505 0.02 . . . . . . . 34 MET CA . 27962 1 201 . 1 . 1 38 38 MET CB C 13 32.968 0.04 . . . . . . . 34 MET CB . 27962 1 202 . 1 . 1 38 38 MET CE C 13 16.875 0.00 . . . . . . . 34 MET CE . 27962 1 203 . 1 . 1 38 38 MET N N 15 121.540 0.02 . . . . . . . 34 MET N . 27962 1 204 . 1 . 1 39 39 PHE H H 1 8.146 0.00 . . . . . . . 35 PHE H . 27962 1 205 . 1 . 1 39 39 PHE HA H 1 4.624 0.01 . . . . . . . 35 PHE HA . 27962 1 206 . 1 . 1 39 39 PHE HB2 H 1 3.175 0.00 . . . . . . . 35 PHE HB2 . 27962 1 207 . 1 . 1 39 39 PHE HB3 H 1 2.958 0.00 . . . . . . . 35 PHE HB3 . 27962 1 208 . 1 . 1 39 39 PHE C C 13 174.578 0.00 . . . . . . . 35 PHE C . 27962 1 209 . 1 . 1 39 39 PHE CA C 13 57.558 0.03 . . . . . . . 35 PHE CA . 27962 1 210 . 1 . 1 39 39 PHE CB C 13 39.487 0.01 . . . . . . . 35 PHE CB . 27962 1 211 . 1 . 1 39 39 PHE N N 15 120.666 0.01 . . . . . . . 35 PHE N . 27962 1 212 . 1 . 1 40 40 GLN H H 1 7.825 0.00 . . . . . . . 36 GLN H . 27962 1 213 . 1 . 1 40 40 GLN HA H 1 4.097 0.00 . . . . . . . 36 GLN HA . 27962 1 214 . 1 . 1 40 40 GLN HB2 H 1 2.040 0.00 . . . . . . . 36 GLN HB2 . 27962 1 215 . 1 . 1 40 40 GLN HB3 H 1 1.870 0.00 . . . . . . . 36 GLN HB3 . 27962 1 216 . 1 . 1 40 40 GLN HG2 H 1 2.212 0.00 . . . . . . . 36 GLN HG . 27962 1 217 . 1 . 1 40 40 GLN HG3 H 1 2.212 0.00 . . . . . . . 36 GLN HG . 27962 1 218 . 1 . 1 40 40 GLN HE21 H 1 7.500 0.00 . . . . . . . 36 GLN HE21 . 27962 1 219 . 1 . 1 40 40 GLN HE22 H 1 6.797 0.00 . . . . . . . 36 GLN HE22 . 27962 1 220 . 1 . 1 40 40 GLN CA C 13 57.410 0.05 . . . . . . . 36 GLN CA . 27962 1 221 . 1 . 1 40 40 GLN CB C 13 30.547 0.01 . . . . . . . 36 GLN CB . 27962 1 222 . 1 . 1 40 40 GLN CG C 13 34.227 0.00 . . . . . . . 36 GLN CG . 27962 1 223 . 1 . 1 40 40 GLN N N 15 125.970 0.02 . . . . . . . 36 GLN N . 27962 1 224 . 1 . 1 40 40 GLN NE2 N 15 112.265 0.05 . . . . . . . 36 GLN NE2 . 27962 1 stop_ save_