data_16167 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16167 _Entry.Title ; NMR data for FXYD4 in micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-02-11 _Entry.Accession_date 2009-02-11 _Entry.Last_release_date 2009-02-12 _Entry.Original_release_date 2009-02-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Francesca Marassi . M. . . 16167 2 Carla Franzin . M. . . 16167 3 Peter Teriete . . . . 16167 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16167 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 16167 '15N chemical shifts' 60 16167 '1H chemical shifts' 136 16167 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 . . 2019-10-30 2009-02-11 update BMRB 'update entry, etc.' 16167 1 . . 2009-03-12 2009-02-11 original author 'original release' 16167 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16168 'STRUCTURE OF THE NA,K-ATPASE REGULATORY PROTEIN FXYD1 IN MICELLES' 16167 PDB 2JP3 'Solution Structure of the human FXYD4 (CHIF) protein in SDS micelles' 16167 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16167 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17567018 _Citation.Full_citation . _Citation.Title ; Structural similarity of a membrane protein in micelles and membranes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 129 _Citation.Journal_issue 26 _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 8078 _Citation.Page_last 8079 _Citation.Year 2007 _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 Carla Franzin . M. . . 16167 1 2 Peter Teriete . . . . 16167 1 3 Francesca Marassi . M. . . 16167 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16167 _Assembly.ID 1 _Assembly.Name 'FXYD4 monomer in micelles' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'FXYD4 subunit' 1 $FXYD4 A . yes native no no . . . 16167 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes GenBank NM_022388 . . . . . . 16167 1 yes GenBank NP_071783 . . . . . . 16167 1 yes PDB 2JP3 . . 'solution NMR' . . . 16167 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FXYD4 _Entity.Sf_category entity _Entity.Sf_framecode FXYD4 _Entity.Entry_ID 16167 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FXYD4 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NGPVDKGSPFYYDWESLQLG GLIFGGLLCIAGIALALSGK CKCRRNHTPSSLPEKVTPLI TPGSAST ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; M22L M35L ; _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_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 yes GB NP_071783 . 'FXYD4, CHIF' . . . . . . . . . . . . . . 16167 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'regulatory subunit of the Na,K-ATPase in kidney' 16167 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 . ASN . 16167 1 2 . GLY . 16167 1 3 . PRO . 16167 1 4 . VAL . 16167 1 5 . ASP . 16167 1 6 . LYS . 16167 1 7 . GLY . 16167 1 8 . SER . 16167 1 9 . PRO . 16167 1 10 . PHE . 16167 1 11 . TYR . 16167 1 12 . TYR . 16167 1 13 . ASP . 16167 1 14 . TRP . 16167 1 15 . GLU . 16167 1 16 . SER . 16167 1 17 . LEU . 16167 1 18 . GLN . 16167 1 19 . LEU . 16167 1 20 . GLY . 16167 1 21 . GLY . 16167 1 22 . LEU . 16167 1 23 . ILE . 16167 1 24 . PHE . 16167 1 25 . GLY . 16167 1 26 . GLY . 16167 1 27 . LEU . 16167 1 28 . LEU . 16167 1 29 . CYS . 16167 1 30 . ILE . 16167 1 31 . ALA . 16167 1 32 . GLY . 16167 1 33 . ILE . 16167 1 34 . ALA . 16167 1 35 . LEU . 16167 1 36 . ALA . 16167 1 37 . LEU . 16167 1 38 . SER . 16167 1 39 . GLY . 16167 1 40 . LYS . 16167 1 41 . CYS . 16167 1 42 . LYS . 16167 1 43 . CYS . 16167 1 44 . ARG . 16167 1 45 . ARG . 16167 1 46 . ASN . 16167 1 47 . HIS . 16167 1 48 . THR . 16167 1 49 . PRO . 16167 1 50 . SER . 16167 1 51 . SER . 16167 1 52 . LEU . 16167 1 53 . PRO . 16167 1 54 . GLU . 16167 1 55 . LYS . 16167 1 56 . VAL . 16167 1 57 . THR . 16167 1 58 . PRO . 16167 1 59 . LEU . 16167 1 60 . ILE . 16167 1 61 . THR . 16167 1 62 . PRO . 16167 1 63 . GLY . 16167 1 64 . SER . 16167 1 65 . ALA . 16167 1 66 . SER . 16167 1 67 . THR . 16167 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 . ASN 1 1 16167 1 . GLY 2 2 16167 1 . PRO 3 3 16167 1 . VAL 4 4 16167 1 . ASP 5 5 16167 1 . LYS 6 6 16167 1 . GLY 7 7 16167 1 . SER 8 8 16167 1 . PRO 9 9 16167 1 . PHE 10 10 16167 1 . TYR 11 11 16167 1 . TYR 12 12 16167 1 . ASP 13 13 16167 1 . TRP 14 14 16167 1 . GLU 15 15 16167 1 . SER 16 16 16167 1 . LEU 17 17 16167 1 . GLN 18 18 16167 1 . LEU 19 19 16167 1 . GLY 20 20 16167 1 . GLY 21 21 16167 1 . LEU 22 22 16167 1 . ILE 23 23 16167 1 . PHE 24 24 16167 1 . GLY 25 25 16167 1 . GLY 26 26 16167 1 . LEU 27 27 16167 1 . LEU 28 28 16167 1 . CYS 29 29 16167 1 . ILE 30 30 16167 1 . ALA 31 31 16167 1 . GLY 32 32 16167 1 . ILE 33 33 16167 1 . ALA 34 34 16167 1 . LEU 35 35 16167 1 . ALA 36 36 16167 1 . LEU 37 37 16167 1 . SER 38 38 16167 1 . GLY 39 39 16167 1 . LYS 40 40 16167 1 . CYS 41 41 16167 1 . LYS 42 42 16167 1 . CYS 43 43 16167 1 . ARG 44 44 16167 1 . ARG 45 45 16167 1 . ASN 46 46 16167 1 . HIS 47 47 16167 1 . THR 48 48 16167 1 . PRO 49 49 16167 1 . SER 50 50 16167 1 . SER 51 51 16167 1 . LEU 52 52 16167 1 . PRO 53 53 16167 1 . GLU 54 54 16167 1 . LYS 55 55 16167 1 . VAL 56 56 16167 1 . THR 57 57 16167 1 . PRO 58 58 16167 1 . LEU 59 59 16167 1 . ILE 60 60 16167 1 . THR 61 61 16167 1 . PRO 62 62 16167 1 . GLY 63 63 16167 1 . SER 64 64 16167 1 . ALA 65 65 16167 1 . SER 66 66 16167 1 . THR 67 67 16167 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 16167 _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 $FXYD4 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . 'ML mutant' . . . . . . . . . . . 16167 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 16167 _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 $FXYD4 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C41(DE3) . . . . . pET . . . 16167 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16167 _Sample.ID 1 _Sample.Name . _Sample.Type 'micelle, lipid bilayers' _Sample.Sub_type . _Sample.Details . _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 FXYD4 '[U-100% 13C; U-100% 15N]' . . 1 $FXYD4 . . 0.75 0.5 1.0 mM . . . . 16167 1 2 FXYD4 '[U-100% 15N]' . . 1 $FXYD4 . . 0.75 0.5 1.0 mM . . . . 16167 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16167 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16167 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 16167 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 16167 1 pH 5 . pH 16167 1 pressure 1 . atm 16167 1 temperature 313 . K 16167 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16167 _Software.ID 1 _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' . . 16167 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 16167 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16167 _Software.ID 2 _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 . . 16167 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 16167 2 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 16167 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'solution NMR spectrometer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16167 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'solid-state NMR spectrometer' _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 16167 _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 . 600 'solution NMR spectrometer' . . 16167 1 2 spectrometer_2 Bruker Avance . 500 'solid-state NMR spectrometer' . . 16167 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 16167 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16167 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16167 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16167 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16167 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 16167 _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 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 16167 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 16167 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 16167 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 16167 _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' . . . 16167 1 2 '2D 1H-13C HSQC' . . . 16167 1 3 '3D HNCA' . . . 16167 1 4 '3D HNCACB' . . . 16167 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.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 1 1 ASN HA H 1 4.547 . . . . . . . . 1 N HA . 16167 1 2 . 1 1 1 1 ASN CA C 13 53.185 . . . . . . . . 1 N CA . 16167 1 3 . 1 1 1 1 ASN CB C 13 38.020 . . . . . . . . 1 N CB . 16167 1 4 . 1 1 2 2 GLY H H 1 8.525 . . 1 . . . . . 2 G HN . 16167 1 5 . 1 1 2 2 GLY HA2 H 1 4.295 . . . . . . . . 2 G HA# . 16167 1 6 . 1 1 2 2 GLY HA3 H 1 4.295 . . . . . . . . 2 G HA# . 16167 1 7 . 1 1 2 2 GLY CA C 13 45.194 . . . . . . . . 2 G CA . 16167 1 8 . 1 1 2 2 GLY N N 15 109.434 . . . . . . . . 2 G N . 16167 1 9 . 1 1 3 3 PRO HA H 1 4.549 . . . . . . . . 3 P HA . 16167 1 10 . 1 1 3 3 PRO CA C 13 64.249 . . . . . . . . 3 P CA . 16167 1 11 . 1 1 3 3 PRO CB C 13 32.230 . . . . . . . . 3 P CB . 16167 1 12 . 1 1 4 4 VAL H H 1 7.854 . . 1 . . . . . 4 V HN . 16167 1 13 . 1 1 4 4 VAL HA H 1 4.183 . . . . . . . . 4 V HA . 16167 1 14 . 1 1 4 4 VAL CA C 13 62.934 . . . . . . . . 4 V CA . 16167 1 15 . 1 1 4 4 VAL CB C 13 32.660 . . . . . . . . 4 V CB . 16167 1 16 . 1 1 4 4 VAL N N 15 117.083 . . . . . . . . 4 V N . 16167 1 17 . 1 1 5 5 ASP H H 1 8.160 . . 1 . . . . . 5 D HN . 16167 1 18 . 1 1 5 5 ASP HA H 1 4.734 . . . . . . . . 5 D HA . 16167 1 19 . 1 1 5 5 ASP CA C 13 54.120 . . . . . . . . 5 D CA . 16167 1 20 . 1 1 5 5 ASP CB C 13 40.560 . . . . . . . . 5 D CB . 16167 1 21 . 1 1 5 5 ASP N N 15 122.006 . . . . . . . . 5 D N . 16167 1 22 . 1 1 6 6 LYS H H 1 8.101 . . 1 . . . . . 6 K HN . 16167 1 23 . 1 1 6 6 LYS HA H 1 4.256 . . . . . . . . 6 K HA . 16167 1 24 . 1 1 6 6 LYS CA C 13 57.127 . . . . . . . . 6 K CA . 16167 1 25 . 1 1 6 6 LYS CB C 13 32.990 . . . . . . . . 6 K CB . 16167 1 26 . 1 1 6 6 LYS N N 15 120.893 . . . . . . . . 6 K N . 16167 1 27 . 1 1 7 7 GLY H H 1 8.268 . . 1 . . . . . 7 G HN . 16167 1 28 . 1 1 7 7 GLY HA2 H 1 4.059 . . . . . . . . 7 G HA# . 16167 1 29 . 1 1 7 7 GLY HA3 H 1 4.059 . . . . . . . . 7 G HA# . 16167 1 30 . 1 1 7 7 GLY CA C 13 45.593 . . . . . . . . 7 G CA . 16167 1 31 . 1 1 7 7 GLY N N 15 108.006 . . . . . . . . 7 G N . 16167 1 32 . 1 1 8 8 SER H H 1 7.885 . . 1 . . . . . 8 S HN . 16167 1 33 . 1 1 8 8 SER HA H 1 4.783 . . . . . . . . 8 S HA . 16167 1 34 . 1 1 8 8 SER CA C 13 57.002 . . . . . . . . 8 S CA . 16167 1 35 . 1 1 8 8 SER CB C 13 64.180 . . . . . . . . 8 S CB . 16167 1 36 . 1 1 8 8 SER N N 15 115.797 . . . . . . . . 8 S N . 16167 1 37 . 1 1 9 9 PRO HA H 1 4.470 . . . . . . . . 9 P HA . 16167 1 38 . 1 1 9 9 PRO CA C 13 64.184 . . . . . . . . 9 P CA . 16167 1 39 . 1 1 9 9 PRO CB C 13 32.130 . . . . . . . . 9 P CB . 16167 1 40 . 1 1 10 10 PHE H H 1 7.876 . . 1 . . . . . 10 F HN . 16167 1 41 . 1 1 10 10 PHE HA H 1 4.617 . . . . . . . . 10 F HA . 16167 1 42 . 1 1 10 10 PHE CA C 13 59.080 . . . . . . . . 10 F CA . 16167 1 43 . 1 1 10 10 PHE CB C 13 39.360 . . . . . . . . 10 F CB . 16167 1 44 . 1 1 10 10 PHE N N 15 117.498 . . . . . . . . 10 F N . 16167 1 45 . 1 1 11 11 TYR H H 1 7.397 . . 1 . . . . . 11 Y HN . 16167 1 46 . 1 1 11 11 TYR HA H 1 4.293 . . . . . . . . 11 Y HA . 16167 1 47 . 1 1 11 11 TYR CA C 13 58.921 . . . . . . . . 11 Y CA . 16167 1 48 . 1 1 11 11 TYR CB C 13 38.460 . . . . . . . . 11 Y CB . 16167 1 49 . 1 1 11 11 TYR N N 15 118.430 . . . . . . . . 11 Y N . 16167 1 50 . 1 1 12 12 TYR H H 1 7.426 . . 1 . . . . . 12 Y HN . 16167 1 51 . 1 1 12 12 TYR HA H 1 4.343 . . . . . . . . 12 Y HA . 16167 1 52 . 1 1 12 12 TYR CA C 13 58.921 . . . . . . . . 12 Y CA . 16167 1 53 . 1 1 12 12 TYR CB C 13 38.810 . . . . . . . . 12 Y CB . 16167 1 54 . 1 1 12 12 TYR N N 15 119.816 . . . . . . . . 12 Y N . 16167 1 55 . 1 1 13 13 ASP H H 1 7.946 . . 1 . . . . . 13 D HN . 16167 1 56 . 1 1 13 13 ASP HA H 1 4.714 . . . . . . . . 13 D HA . 16167 1 57 . 1 1 13 13 ASP CA C 13 53.888 . . . . . . . . 13 D CA . 16167 1 58 . 1 1 13 13 ASP CB C 13 38.720 . . . . . . . . 13 D CB . 16167 1 59 . 1 1 13 13 ASP N N 15 119.791 . . . . . . . . 13 D N . 16167 1 60 . 1 1 14 14 TRP H H 1 7.898 . . 1 . . . . . 14 W HN . 16167 1 61 . 1 1 14 14 TRP HA H 1 4.412 . . . . . . . . 14 W HA . 16167 1 62 . 1 1 14 14 TRP CA C 13 58.926 . . . . . . . . 14 W CA . 16167 1 63 . 1 1 14 14 TRP CB C 13 29.560 . . . . . . . . 14 W CB . 16167 1 64 . 1 1 14 14 TRP N N 15 122.157 . . . . . . . . 14 W N . 16167 1 65 . 1 1 15 15 GLU H H 1 8.068 . . 1 . . . . . 15 E HN . 16167 1 66 . 1 1 15 15 GLU HA H 1 4.170 . . . . . . . . 15 E HA . 16167 1 67 . 1 1 15 15 GLU CA C 13 57.790 . . . . . . . . 15 E CA . 16167 1 68 . 1 1 15 15 GLU CB C 13 28.560 . . . . . . . . 15 E CB . 16167 1 69 . 1 1 15 15 GLU N N 15 117.706 . . . . . . . . 15 E N . 16167 1 70 . 1 1 16 16 SER H H 1 7.839 . . 1 . . . . . 16 S HN . 16167 1 71 . 1 1 16 16 SER HA H 1 4.476 . . . . . . . . 16 S HA . 16167 1 72 . 1 1 16 16 SER CA C 13 59.602 . . . . . . . . 16 S CA . 16167 1 73 . 1 1 16 16 SER CB C 13 64.270 . . . . . . . . 16 S CB . 16167 1 74 . 1 1 16 16 SER N N 15 114.103 . . . . . . . . 16 S N . 16167 1 75 . 1 1 17 17 LEU H H 1 7.767 . . 1 . . . . . 17 L HN . 16167 1 76 . 1 1 17 17 LEU HA H 1 4.092 . . . . . . . . 17 L HA . 16167 1 77 . 1 1 17 17 LEU CA C 13 56.227 . . . . . . . . 17 L CA . 16167 1 78 . 1 1 17 17 LEU CB C 13 42.740 . . . . . . . . 17 L CB . 16167 1 79 . 1 1 17 17 LEU N N 15 122.451 . . . . . . . . 17 L N . 16167 1 80 . 1 1 18 18 GLN H H 1 8.116 . . 1 . . . . . 18 Q HN . 16167 1 81 . 1 1 18 18 GLN HA H 1 4.301 . . . . . . . . 18 Q HA . 16167 1 82 . 1 1 18 18 GLN CA C 13 57.390 . . . . . . . . 18 Q CA . 16167 1 83 . 1 1 18 18 GLN CB C 13 28.940 . . . . . . . . 18 Q CB . 16167 1 84 . 1 1 18 18 GLN N N 15 119.059 . . . . . . . . 18 Q N . 16167 1 85 . 1 1 19 19 LEU H H 1 7.981 . . 1 . . . . . 19 L HN . 16167 1 86 . 1 1 19 19 LEU HA H 1 4.343 . . . . . . . . 19 L HA . 16167 1 87 . 1 1 19 19 LEU CA C 13 56.891 . . . . . . . . 19 L CA . 16167 1 88 . 1 1 19 19 LEU CB C 13 42.490 . . . . . . . . 19 L CB . 16167 1 89 . 1 1 19 19 LEU N N 15 120.130 . . . . . . . . 19 L N . 16167 1 90 . 1 1 20 20 GLY H H 1 8.229 . . 1 . . . . . 20 G HN . 16167 1 91 . 1 1 20 20 GLY HA2 H 1 3.917 . . . . . . . . 20 G HA# . 16167 1 92 . 1 1 20 20 GLY HA3 H 1 3.917 . . . . . . . . 20 G HA# . 16167 1 93 . 1 1 20 20 GLY CA C 13 47.422 . . . . . . . . 20 G CA . 16167 1 94 . 1 1 20 20 GLY N N 15 105.581 . . . . . . . . 20 G N . 16167 1 95 . 1 1 21 21 GLY H H 1 8.257 . . 1 . . . . . 21 G HN . 16167 1 96 . 1 1 21 21 GLY HA2 H 1 3.984 . . . . . . . . 21 G HA# . 16167 1 97 . 1 1 21 21 GLY HA3 H 1 3.984 . . . . . . . . 21 G HA# . 16167 1 98 . 1 1 21 21 GLY CA C 13 47.644 . . . . . . . . 21 G CA . 16167 1 99 . 1 1 21 21 GLY N N 15 107.420 . . . . . . . . 21 G N . 16167 1 100 . 1 1 22 22 LEU H H 1 7.931 . . 1 . . . . . 22 L HN . 16167 1 101 . 1 1 22 22 LEU HA H 1 4.245 . . . . . . . . 22 L HA . 16167 1 102 . 1 1 22 22 LEU CA C 13 58.433 . . . . . . . . 22 L CA . 16167 1 103 . 1 1 22 22 LEU CB C 13 42.370 . . . . . . . . 22 L CB . 16167 1 104 . 1 1 22 22 LEU N N 15 120.980 . . . . . . . . 22 L N . 16167 1 105 . 1 1 23 23 ILE H H 1 8.119 . . 1 . . . . . 23 I HN . 16167 1 106 . 1 1 23 23 ILE HA H 1 3.794 . . . . . . . . 23 I HA . 16167 1 107 . 1 1 23 23 ILE CA C 13 65.285 . . . . . . . . 23 I CA . 16167 1 108 . 1 1 23 23 ILE N N 15 117.257 . . . . . . . . 23 I N . 16167 1 109 . 1 1 24 24 PHE H H 1 8.251 . . 1 . . . . . 24 F HN . 16167 1 110 . 1 1 24 24 PHE HA H 1 4.317 . . . . . . . . 24 F HA . 16167 1 111 . 1 1 24 24 PHE CA C 13 61.466 . . . . . . . . 24 F CA . 16167 1 112 . 1 1 24 24 PHE CB C 13 39.630 . . . . . . . . 24 F CB . 16167 1 113 . 1 1 24 24 PHE N N 15 118.423 . . . . . . . . 24 F N . 16167 1 114 . 1 1 25 25 GLY H H 1 8.731 . . 1 . . . . . 25 G HN . 16167 1 115 . 1 1 25 25 GLY HA2 H 1 3.712 . . . . . . . . 25 G HA# . 16167 1 116 . 1 1 25 25 GLY HA3 H 1 3.712 . . . . . . . . 25 G HA# . 16167 1 117 . 1 1 25 25 GLY CA C 13 47.650 . . . . . . . . 25 G CA . 16167 1 118 . 1 1 25 25 GLY N N 15 104.808 . . . . . . . . 25 G N . 16167 1 119 . 1 1 26 26 GLY H H 1 8.676 . . 1 . . . . . 26 G HN . 16167 1 120 . 1 1 26 26 GLY HA2 H 1 3.740 . . . . . . . . 26 G HA# . 16167 1 121 . 1 1 26 26 GLY HA3 H 1 3.740 . . . . . . . . 26 G HA# . 16167 1 122 . 1 1 26 26 GLY CA C 13 47.847 . . . . . . . . 26 G CA . 16167 1 123 . 1 1 26 26 GLY N N 15 109.323 . . . . . . . . 26 G N . 16167 1 124 . 1 1 27 27 LEU H H 1 8.405 . . 1 . . . . . 27 L HN . 16167 1 125 . 1 1 27 27 LEU HA H 1 3.699 . . . . . . . . 27 L HA . 16167 1 126 . 1 1 27 27 LEU CA C 13 58.500 . . . . . . . . 27 L CA . 16167 1 127 . 1 1 27 27 LEU CB C 13 41.930 . . . . . . . . 27 L CB . 16167 1 128 . 1 1 27 27 LEU N N 15 121.344 . . . . . . . . 27 L N . 16167 1 129 . 1 1 28 28 LEU H H 1 8.073 . . 1 . . . . . 28 L HN . 16167 1 130 . 1 1 28 28 LEU HA H 1 3.948 . . . . . . . . 28 L HA . 16167 1 131 . 1 1 28 28 LEU CA C 13 58.425 . . . . . . . . 28 L CA . 16167 1 132 . 1 1 28 28 LEU CB C 13 41.690 . . . . . . . . 28 L CB . 16167 1 133 . 1 1 28 28 LEU N N 15 118.260 . . . . . . . . 28 L N . 16167 1 134 . 1 1 29 29 CYS H H 1 8.008 . . 1 . . . . . 29 C HN . 16167 1 135 . 1 1 29 29 CYS HA H 1 4.103 . . . . . . . . 29 C HA . 16167 1 136 . 1 1 29 29 CYS CA C 13 64.411 . . . . . . . . 29 C CA . 16167 1 137 . 1 1 29 29 CYS N N 15 116.229 . . . . . . . . 29 C N . 16167 1 138 . 1 1 30 30 ILE H H 1 8.217 . . 1 . . . . . 30 I HN . 16167 1 139 . 1 1 30 30 ILE HA H 1 3.653 . . . . . . . . 30 I HA . 16167 1 140 . 1 1 30 30 ILE CA C 13 65.665 . . . . . . . . 30 I CA . 16167 1 141 . 1 1 30 30 ILE CB C 13 37.490 . . . . . . . . 30 I CB . 16167 1 142 . 1 1 30 30 ILE N N 15 118.426 . . . . . . . . 30 I N . 16167 1 143 . 1 1 31 31 ALA H H 1 8.586 . . 1 . . . . . 31 A HN . 16167 1 144 . 1 1 31 31 ALA HA H 1 3.994 . . . . . . . . 31 A HA . 16167 1 145 . 1 1 31 31 ALA CA C 13 55.685 . . . . . . . . 31 A CA . 16167 1 146 . 1 1 31 31 ALA CB C 13 17.870 . . . . . . . . 31 A CB . 16167 1 147 . 1 1 31 31 ALA N N 15 121.322 . . . . . . . . 31 A N . 16167 1 148 . 1 1 32 32 GLY H H 1 8.674 . . 1 . . . . . 32 G HN . 16167 1 149 . 1 1 32 32 GLY HA2 H 1 3.700 . . . . . . . . 32 G HA# . 16167 1 150 . 1 1 32 32 GLY HA3 H 1 3.700 . . . . . . . . 32 G HA# . 16167 1 151 . 1 1 32 32 GLY CA C 13 47.932 . . . . . . . . 32 G CA . 16167 1 152 . 1 1 32 32 GLY N N 15 104.616 . . . . . . . . 32 G N . 16167 1 153 . 1 1 33 33 ILE H H 1 8.449 . . 1 . . . . . 33 I HN . 16167 1 154 . 1 1 33 33 ILE HA H 1 3.719 . . . . . . . . 33 I HA . 16167 1 155 . 1 1 33 33 ILE CA C 13 66.057 . . . . . . . . 33 I CA . 16167 1 156 . 1 1 33 33 ILE CB C 13 38.060 . . . . . . . . 33 I CB . 16167 1 157 . 1 1 33 33 ILE N N 15 121.743 . . . . . . . . 33 I N . 16167 1 158 . 1 1 34 34 ALA H H 1 8.657 . . 1 . . . . . 34 A HN . 16167 1 159 . 1 1 34 34 ALA HA H 1 4.031 . . . . . . . . 34 A HA . 16167 1 160 . 1 1 34 34 ALA CA C 13 55.914 . . . . . . . . 34 A CA . 16167 1 161 . 1 1 34 34 ALA CB C 13 18.490 . . . . . . . . 34 A CB . 16167 1 162 . 1 1 34 34 ALA N N 15 121.516 . . . . . . . . 34 A N . 16167 1 163 . 1 1 35 35 LEU H H 1 8.741 . . 1 . . . . . 35 L HN . 16167 1 164 . 1 1 35 35 LEU HA H 1 4.028 . . . . . . . . 35 L HA . 16167 1 165 . 1 1 35 35 LEU CA C 13 58.299 . . . . . . . . 35 L CA . 16167 1 166 . 1 1 35 35 LEU CB C 13 42.180 . . . . . . . . 35 L CB . 16167 1 167 . 1 1 35 35 LEU N N 15 118.557 . . . . . . . . 35 L N . 16167 1 168 . 1 1 36 36 ALA H H 1 8.533 . . 1 . . . . . 36 A HN . 16167 1 169 . 1 1 36 36 ALA HA H 1 4.284 . . . . . . . . 36 A HA . 16167 1 170 . 1 1 36 36 ALA CA C 13 55.480 . . . . . . . . 36 A CA . 16167 1 171 . 1 1 36 36 ALA CB C 13 18.720 . . . . . . . . 36 A CB . 16167 1 172 . 1 1 36 36 ALA N N 15 123.154 . . . . . . . . 36 A N . 16167 1 173 . 1 1 37 37 LEU H H 1 8.754 . . 1 . . . . . 37 L HN . 16167 1 174 . 1 1 37 37 LEU HA H 1 4.246 . . . . . . . . 37 L HA . 16167 1 175 . 1 1 37 37 LEU CA C 13 57.347 . . . . . . . . 37 L CA . 16167 1 176 . 1 1 37 37 LEU CB C 13 42.370 . . . . . . . . 37 L CB . 16167 1 177 . 1 1 37 37 LEU N N 15 117.400 . . . . . . . . 37 L N . 16167 1 178 . 1 1 38 38 SER H H 1 8.086 . . 1 . . . . . 38 S HN . 16167 1 179 . 1 1 38 38 SER HA H 1 4.416 . . . . . . . . 38 S HA . 16167 1 180 . 1 1 38 38 SER CA C 13 60.698 . . . . . . . . 38 S CA . 16167 1 181 . 1 1 38 38 SER CB C 13 64.400 . . . . . . . . 38 S CB . 16167 1 182 . 1 1 38 38 SER N N 15 112.848 . . . . . . . . 38 S N . 16167 1 183 . 1 1 39 39 GLY H H 1 7.966 . . 1 . . . . . 39 G HN . 16167 1 184 . 1 1 39 39 GLY HA2 H 1 4.171 . . . . . . . . 39 G HA# . 16167 1 185 . 1 1 39 39 GLY HA3 H 1 4.171 . . . . . . . . 39 G HA# . 16167 1 186 . 1 1 39 39 GLY CA C 13 46.592 . . . . . . . . 39 G CA . 16167 1 187 . 1 1 39 39 GLY N N 15 109.679 . . . . . . . . 39 G N . 16167 1 188 . 1 1 40 40 LYS H H 1 8.084 . . 1 . . . . . 40 K HN . 16167 1 189 . 1 1 40 40 LYS HA H 1 4.369 . . . . . . . . 40 K HA . 16167 1 190 . 1 1 40 40 LYS CA C 13 57.421 . . . . . . . . 40 K CA . 16167 1 191 . 1 1 40 40 LYS CB C 13 33.400 . . . . . . . . 40 K CB . 16167 1 192 . 1 1 40 40 LYS N N 15 119.316 . . . . . . . . 40 K N . 16167 1 193 . 1 1 41 41 CYS H H 1 8.175 . . 1 . . . . . 41 C HN . 16167 1 194 . 1 1 41 41 CYS HA H 1 4.553 . . . . . . . . 41 C HA . 16167 1 195 . 1 1 41 41 CYS CA C 13 59.606 . . . . . . . . 41 C CA . 16167 1 196 . 1 1 41 41 CYS CB C 13 28.320 . . . . . . . . 41 C CB . 16167 1 197 . 1 1 41 41 CYS N N 15 115.777 . . . . . . . . 41 C N . 16167 1 198 . 1 1 42 42 LYS H H 1 8.038 . . 1 . . . . . 42 K HN . 16167 1 199 . 1 1 42 42 LYS HA H 1 4.089 . . . . . . . . 42 K HA . 16167 1 200 . 1 1 42 42 LYS CA C 13 57.218 . . . . . . . . 42 K CA . 16167 1 201 . 1 1 42 42 LYS CB C 13 32.990 . . . . . . . . 42 K CB . 16167 1 202 . 1 1 42 42 LYS N N 15 121.228 . . . . . . . . 42 K N . 16167 1 203 . 1 1 43 43 CYS H H 1 8.101 . . 1 . . . . . 43 C HN . 16167 1 204 . 1 1 43 43 CYS HA H 1 4.542 . . . . . . . . 43 C HA . 16167 1 205 . 1 1 43 43 CYS CA C 13 59.627 . . . . . . . . 43 C CA . 16167 1 206 . 1 1 43 43 CYS CB C 13 27.890 . . . . . . . . 43 C CB . 16167 1 207 . 1 1 43 43 CYS N N 15 117.640 . . . . . . . . 43 C N . 16167 1 208 . 1 1 44 44 ARG H H 1 8.101 . . 1 . . . . . 44 R HN . 16167 1 209 . 1 1 44 44 ARG HA H 1 4.420 . . . . . . . . 44 R HA . 16167 1 210 . 1 1 44 44 ARG CA C 13 57.127 . . . . . . . . 44 R CA . 16167 1 211 . 1 1 44 44 ARG CB C 13 30.900 . . . . . . . . 44 R CB . 16167 1 212 . 1 1 44 44 ARG N N 15 120.893 . . . . . . . . 44 R N . 16167 1 213 . 1 1 45 45 ARG H H 1 8.021 . . 1 . . . . . 45 R HN . 16167 1 214 . 1 1 45 45 ARG HA H 1 4.389 . . . . . . . . 45 R HA . 16167 1 215 . 1 1 45 45 ARG CA C 13 56.652 . . . . . . . . 45 R CA . 16167 1 216 . 1 1 45 45 ARG CB C 13 30.730 . . . . . . . . 45 R CB . 16167 1 217 . 1 1 45 45 ARG N N 15 118.963 . . . . . . . . 45 R N . 16167 1 218 . 1 1 46 46 ASN H H 1 8.203 . . 1 . . . . . 46 N HN . 16167 1 219 . 1 1 46 46 ASN HA H 1 4.767 . . . . . . . . 46 N HA . 16167 1 220 . 1 1 46 46 ASN CA C 13 53.723 . . . . . . . . 46 N CA . 16167 1 221 . 1 1 46 46 ASN CB C 13 39.270 . . . . . . . . 46 N CB . 16167 1 222 . 1 1 46 46 ASN N N 15 117.580 . . . . . . . . 46 N N . 16167 1 223 . 1 1 47 47 HIS H H 1 8.218 . . 1 . . . . . 47 H HN . 16167 1 224 . 1 1 47 47 HIS HA H 1 4.874 . . . . . . . . 47 H HA . 16167 1 225 . 1 1 47 47 HIS CA C 13 55.485 . . . . . . . . 47 H CA . 16167 1 226 . 1 1 47 47 HIS CB C 13 29.250 . . . . . . . . 47 H CB . 16167 1 227 . 1 1 47 47 HIS N N 15 117.820 . . . . . . . . 47 H N . 16167 1 228 . 1 1 48 48 THR H H 1 8.136 . . 1 . . . . . 48 T HN . 16167 1 229 . 1 1 48 48 THR HA H 1 4.278 . . . . . . . . 48 T HA . 16167 1 230 . 1 1 48 48 THR CA C 13 60.038 . . . . . . . . 48 T CA . 16167 1 231 . 1 1 48 48 THR CB C 13 70.070 . . . . . . . . 48 T CB . 16167 1 232 . 1 1 48 48 THR N N 15 116.184 . . . . . . . . 48 T N . 16167 1 233 . 1 1 49 49 PRO HA H 1 4.621 . . . . . . . . 49 P HA . 16167 1 234 . 1 1 49 49 PRO CA C 13 63.826 . . . . . . . . 49 P CA . 16167 1 235 . 1 1 49 49 PRO CB C 13 32.080 . . . . . . . . 49 P CB . 16167 1 236 . 1 1 50 50 SER H H 1 8.323 . . 1 . . . . . 50 S HN . 16167 1 237 . 1 1 50 50 SER HA H 1 4.535 . . . . . . . . 50 S HA . 16167 1 238 . 1 1 50 50 SER CA C 13 59.133 . . . . . . . . 50 S CA . 16167 1 239 . 1 1 50 50 SER CB C 13 64.290 . . . . . . . . 50 S CB . 16167 1 240 . 1 1 50 50 SER N N 15 115.177 . . . . . . . . 50 S N . 16167 1 241 . 1 1 51 51 SER H H 1 8.136 . . 1 . . . . . 51 S HN . 16167 1 242 . 1 1 51 51 SER HA H 1 4.689 . . . . . . . . 51 S HA . 16167 1 243 . 1 1 51 51 SER CA C 13 58.434 . . . . . . . . 51 S CA . 16167 1 244 . 1 1 51 51 SER CB C 13 64.500 . . . . . . . . 51 S CB . 16167 1 245 . 1 1 51 51 SER N N 15 116.184 . . . . . . . . 51 S N . 16167 1 246 . 1 1 52 52 LEU H H 1 8.198 . . 1 . . . . . 52 L HN . 16167 1 247 . 1 1 52 52 LEU HA H 1 4.515 . . . . . . . . 52 L HA . 16167 1 248 . 1 1 52 52 LEU CA C 13 56.647 . . . . . . . . 52 L CA . 16167 1 249 . 1 1 52 52 LEU CB C 13 41.130 . . . . . . . . 52 L CB . 16167 1 250 . 1 1 52 52 LEU N N 15 122.316 . . . . . . . . 52 L N . 16167 1 251 . 1 1 53 53 PRO HA H 1 4.409 . . . . . . . . 53 P HA . 16167 1 252 . 1 1 53 53 PRO CA C 13 65.350 . . . . . . . . 53 P CA . 16167 1 253 . 1 1 53 53 PRO CB C 13 31.600 . . . . . . . . 53 P CB . 16167 1 254 . 1 1 54 54 GLU H H 1 7.995 . . 1 . . . . . 54 E HN . 16167 1 255 . 1 1 54 54 GLU HA H 1 4.277 . . . . . . . . 54 E HA . 16167 1 256 . 1 1 54 54 GLU CA C 13 58.200 . . . . . . . . 54 E CA . 16167 1 257 . 1 1 54 54 GLU CB C 13 28.970 . . . . . . . . 54 E CB . 16167 1 258 . 1 1 54 54 GLU N N 15 117.669 . . . . . . . . 54 E N . 16167 1 259 . 1 1 55 55 LYS H H 1 8.047 . . 1 . . . . . 55 K HN . 16167 1 260 . 1 1 55 55 LYS HA H 1 4.353 . . . . . . . . 55 K HA . 16167 1 261 . 1 1 55 55 LYS CA C 13 57.687 . . . . . . . . 55 K CA . 16167 1 262 . 1 1 55 55 LYS CB C 13 33.410 . . . . . . . . 55 K CB . 16167 1 263 . 1 1 55 55 LYS N N 15 117.513 . . . . . . . . 55 K N . 16167 1 264 . 1 1 56 56 VAL H H 1 7.722 . . 1 . . . . . 56 V HN . 16167 1 265 . 1 1 56 56 VAL HA H 1 4.301 . . . . . . . . 56 V HA . 16167 1 266 . 1 1 56 56 VAL CA C 13 63.111 . . . . . . . . 56 V CA . 16167 1 267 . 1 1 56 56 VAL CB C 13 33.410 . . . . . . . . 56 V CB . 16167 1 268 . 1 1 56 56 VAL N N 15 113.389 . . . . . . . . 56 V N . 16167 1 269 . 1 1 57 57 THR H H 1 7.885 . . 1 . . . . . 57 T HN . 16167 1 270 . 1 1 57 57 THR HA H 1 4.288 . . . . . . . . 57 T HA . 16167 1 271 . 1 1 57 57 THR CA C 13 65.930 . . . . . . . . 57 T CA . 16167 1 272 . 1 1 57 57 THR CB C 13 70.230 . . . . . . . . 57 T CB . 16167 1 273 . 1 1 57 57 THR N N 15 115.797 . . . . . . . . 57 T N . 16167 1 274 . 1 1 58 58 PRO HA H 1 4.526 . . . . . . . . 58 P HA . 16167 1 275 . 1 1 58 58 PRO CA C 13 65.111 . . . . . . . . 58 P CA . 16167 1 276 . 1 1 58 58 PRO CB C 13 31.600 . . . . . . . . 58 P CB . 16167 1 277 . 1 1 59 59 LEU H H 1 7.744 . . 1 . . . . . 59 L HN . 16167 1 278 . 1 1 59 59 LEU HA H 1 4.367 . . . . . . . . 59 L HA . 16167 1 279 . 1 1 59 59 LEU CA C 13 56.267 . . . . . . . . 59 L CA . 16167 1 280 . 1 1 59 59 LEU CB C 13 42.760 . . . . . . . . 59 L CB . 16167 1 281 . 1 1 59 59 LEU N N 15 116.041 . . . . . . . . 59 L N . 16167 1 282 . 1 1 60 60 ILE H H 1 7.450 . . 1 . . . . . 60 I HN . 16167 1 283 . 1 1 60 60 ILE HA H 1 4.411 . . . . . . . . 60 I HA . 16167 1 284 . 1 1 60 60 ILE CA C 13 61.040 . . . . . . . . 60 I CA . 16167 1 285 . 1 1 60 60 ILE CB C 13 39.310 . . . . . . . . 60 I CB . 16167 1 286 . 1 1 60 60 ILE N N 15 114.245 . . . . . . . . 60 I N . 16167 1 287 . 1 1 61 61 THR H H 1 7.861 . . 1 . . . . . 61 T HN . 16167 1 288 . 1 1 61 61 THR HA H 1 4.215 . . . . . . . . 61 T HA . 16167 1 289 . 1 1 61 61 THR CA C 13 59.556 . . . . . . . . 61 T CA . 16167 1 290 . 1 1 61 61 THR CB C 13 70.240 . . . . . . . . 61 T CB . 16167 1 291 . 1 1 61 61 THR N N 15 116.433 . . . . . . . . 61 T N . 16167 1 292 . 1 1 62 62 PRO HA H 1 4.564 . . . . . . . . 62 P HA . 16167 1 293 . 1 1 62 62 PRO CA C 13 63.858 . . . . . . . . 62 P CA . 16167 1 294 . 1 1 62 62 PRO CB C 13 32.170 . . . . . . . . 62 P CB . 16167 1 295 . 1 1 63 63 GLY H H 1 8.445 . . 1 . . . . . 63 G HN . 16167 1 296 . 1 1 63 63 GLY HA2 H 1 4.095 . . . . . . . . 63 G HA# . 16167 1 297 . 1 1 63 63 GLY HA3 H 1 4.095 . . . . . . . . 63 G HA# . 16167 1 298 . 1 1 63 63 GLY CA C 13 45.746 . . . . . . . . 63 G CA . 16167 1 299 . 1 1 63 63 GLY N N 15 109.077 . . . . . . . . 63 G N . 16167 1 300 . 1 1 64 64 SER H H 1 8.097 . . 1 . . . . . 64 S HN . 16167 1 301 . 1 1 64 64 SER HA H 1 4.547 . . . . . . . . 64 S HA . 16167 1 302 . 1 1 64 64 SER CA C 13 58.689 . . . . . . . . 64 S CA . 16167 1 303 . 1 1 64 64 SER CB C 13 64.320 . . . . . . . . 64 S CB . 16167 1 304 . 1 1 64 64 SER N N 15 115.238 . . . . . . . . 64 S N . 16167 1 305 . 1 1 65 65 ALA H H 1 8.271 . . 1 . . . . . 65 A HN . 16167 1 306 . 1 1 65 65 ALA HA H 1 4.516 . . . . . . . . 65 A HA . 16167 1 307 . 1 1 65 65 ALA CA C 13 52.738 . . . . . . . . 65 A CA . 16167 1 308 . 1 1 65 65 ALA CB C 13 19.580 . . . . . . . . 65 A CB . 16167 1 309 . 1 1 65 65 ALA N N 15 125.566 . . . . . . . . 65 A N . 16167 1 310 . 1 1 66 66 SER H H 1 8.224 . . 1 . . . . . 66 S HN . 16167 1 311 . 1 1 66 66 SER HA H 1 4.633 . . . . . . . . 66 S HA . 16167 1 312 . 1 1 66 66 SER CA C 13 58.527 . . . . . . . . 66 S CA . 16167 1 313 . 1 1 66 66 SER CB C 13 64.320 . . . . . . . . 66 S CB . 16167 1 314 . 1 1 66 66 SER N N 15 115.270 . . . . . . . . 66 S N . 16167 1 315 . 1 1 67 67 THR H H 1 7.808 . . 1 . . . . . 67 T HN . 16167 1 316 . 1 1 67 67 THR HA H 1 4.305 . . . . . . . . 67 T HA . 16167 1 317 . 1 1 67 67 THR CA C 13 63.208 . . . . . . . . 67 T CA . 16167 1 318 . 1 1 67 67 THR CB C 13 71.100 . . . . . . . . 67 T CB . 16167 1 319 . 1 1 67 67 THR N N 15 120.218 . . . . . . . . 67 T N . 16167 1 stop_ save_