data_19170 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19170 _Entry.Title ; solution structure of the calmodulin-binding domain of plant calcium-ATPase ACA8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-16 _Entry.Accession_date 2013-04-16 _Entry.Last_release_date 2014-04-14 _Entry.Original_release_date 2014-04-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Mostafa Jamshidiha . . . 19170 2 Hiroaki Ishida . . . 19170 3 Jessica Gifford . L. . 19170 4 Hans Vogel . J. . 19170 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' . 19170 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ACA8 . 19170 calcium-ATPase . 19170 'calmodulin taget' . 19170 'plant calmodulin target' . 19170 'solution structure' . 19170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 206 19170 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-04-14 2013-04-16 original author . 19170 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19170 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural characterization of the interaction between a plant calmodulin and three distinct calcium-ATPase pumps' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _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 . _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 Mostafa Jamshidiha . . . 19170 1 2 Hiroaki Ishida . . . 19170 1 3 Jessica Gifford . L. . 19170 1 4 Hans Vogel . J. . 19170 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19170 _Assembly.ID 1 _Assembly.Name 'calmodulin-binding domain of plant calcium-ATPase ACA8' _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 ACA8 1 $ACA8 A . yes native no no . . . 19170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ACA8 _Entity.Sf_category entity _Entity.Sf_framecode ACA8 _Entity.Entry_ID 19170 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ACA8 _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 ; RLQQWRKAALVLNASRRFRY TLDLK ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3110.716 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M73 . "Solution Structure Of The Calmodulin-binding Domain Of Plant Calcium- Atpase Aca8" . . . . . 100.00 25 100.00 100.00 5.92e-07 . . . . 19170 1 2 no PDB 4AQR . "Crystal Structure Of A Calmodulin In Complex With The Regulatory Domain Of A Plasma-Membrane Ca2+-Atpase" . . . . . 100.00 57 100.00 100.00 2.11e-07 . . . . 19170 1 3 no DBJ BAA97361 . "Ca2+-transporting ATPase-like protein [Arabidopsis thaliana]" . . . . . 100.00 1099 100.00 100.00 1.40e-07 . . . . 19170 1 4 no DBJ BAE99029 . "Ca2+-transporting ATPase like protein [Arabidopsis thaliana]" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 1 5 no DBJ BAH20100 . "AT5G57110 [Arabidopsis thaliana]" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 1 6 no DBJ BAJ34212 . "unnamed protein product [Thellungiella halophila]" . . . . . 100.00 1073 100.00 100.00 1.39e-07 . . . . 19170 1 7 no EMBL CAB96189 . "plasma membrane Ca2+-ATPase [Arabidopsis thaliana]" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 1 8 no EMBL CDY20693 . "BnaA02g08330D [Brassica napus]" . . . . . 100.00 1070 100.00 100.00 1.39e-07 . . . . 19170 1 9 no EMBL CDY32902 . "BnaC02g11860D [Brassica napus]" . . . . . 100.00 1122 100.00 100.00 1.41e-07 . . . . 19170 1 10 no EMBL CDY38264 . "BnaA10g11120D [Brassica napus]" . . . . . 100.00 1073 100.00 100.00 1.39e-07 . . . . 19170 1 11 no EMBL CDY53981 . "BnaC09g53480D [Brassica napus]" . . . . . 100.00 1158 100.00 100.00 1.42e-07 . . . . 19170 1 12 no GB AAL47426 . "AT5g57110/MUL3_5 [Arabidopsis thaliana]" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 1 13 no GB AAN60274 . "unknown [Arabidopsis thaliana]" . . . . . 100.00 212 100.00 100.00 9.63e-07 . . . . 19170 1 14 no GB AED96847 . "calcium-transporting ATPase 8 [Arabidopsis thaliana]" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 1 15 no GB AED96848 . "calcium-transporting ATPase 8 [Arabidopsis thaliana]" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 1 16 no GB EFH42443 . "predicted protein [Arabidopsis lyrata subsp. lyrata]" . . . . . 100.00 1079 100.00 100.00 1.39e-07 . . . . 19170 1 17 no REF NP_200521 . "calcium-transporting ATPase 8 [Arabidopsis thaliana]" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 1 18 no REF NP_851200 . "calcium-transporting ATPase 8 [Arabidopsis thaliana]" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 1 19 no REF XP_002866184 . "predicted protein [Arabidopsis lyrata subsp. lyrata]" . . . . . 100.00 1079 100.00 100.00 1.39e-07 . . . . 19170 1 20 no REF XP_006281735 . "hypothetical protein CARUB_v10027891mg [Capsella rubella]" . . . . . 100.00 1080 100.00 100.00 1.39e-07 . . . . 19170 1 21 no REF XP_006401244 . "hypothetical protein EUTSA_v10012523mg [Eutrema salsugineum]" . . . . . 100.00 1073 100.00 100.00 1.39e-07 . . . . 19170 1 22 no SP Q9LF79 . "RecName: Full=Calcium-transporting ATPase 8, plasma membrane-type; AltName: Full=Ca(2+)-ATPase isoform 8" . . . . . 100.00 1074 100.00 100.00 1.39e-07 . . . . 19170 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 1 ARG . 19170 1 2 2 LEU . 19170 1 3 3 GLN . 19170 1 4 4 GLN . 19170 1 5 5 TRP . 19170 1 6 6 ARG . 19170 1 7 7 LYS . 19170 1 8 8 ALA . 19170 1 9 9 ALA . 19170 1 10 10 LEU . 19170 1 11 11 VAL . 19170 1 12 12 LEU . 19170 1 13 13 ASN . 19170 1 14 14 ALA . 19170 1 15 15 SER . 19170 1 16 16 ARG . 19170 1 17 17 ARG . 19170 1 18 18 PHE . 19170 1 19 19 ARG . 19170 1 20 20 TYR . 19170 1 21 21 THR . 19170 1 22 22 LEU . 19170 1 23 23 ASP . 19170 1 24 24 LEU . 19170 1 25 25 LYS . 19170 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 . ARG 1 1 19170 1 . LEU 2 2 19170 1 . GLN 3 3 19170 1 . GLN 4 4 19170 1 . TRP 5 5 19170 1 . ARG 6 6 19170 1 . LYS 7 7 19170 1 . ALA 8 8 19170 1 . ALA 9 9 19170 1 . LEU 10 10 19170 1 . VAL 11 11 19170 1 . LEU 12 12 19170 1 . ASN 13 13 19170 1 . ALA 14 14 19170 1 . SER 15 15 19170 1 . ARG 16 16 19170 1 . ARG 17 17 19170 1 . PHE 18 18 19170 1 . ARG 19 19 19170 1 . TYR 20 20 19170 1 . THR 21 21 19170 1 . LEU 22 22 19170 1 . ASP 23 23 19170 1 . LEU 24 24 19170 1 . LYS 25 25 19170 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 19170 _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 $ACA8 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . . . . . . . . . 19170 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 19170 _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 $ACA8 . 'chemical synthesis' 'Arabidopsis thaliana' . . . Arabidopsis thaliana . . . . . . . . . . . . . . . . . . . . . . . 19170 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19170 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19170 1 2 DSS '[U-100% 2H]' . . . . . . 5 . . mM . . . . 19170 1 3 H2O 'natural abundance' . . . . . . 60 . . % . . . . 19170 1 4 TFE '[U-100% 2H]' . . . . . . 30 . . % . . . . 19170 1 5 DTT '[U-100% 2H]' . . . . . . 10 . . mM . . . . 19170 1 6 trifluoroethanol 'natural abundance' . . . . . . 40 . . % . . . . 19170 1 7 ACA8 'natural abundance' . . 1 $ACA8 . . . . . mM . . . . 19170 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 19170 _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 . M 19170 1 pH 4.2 . pH 19170 1 pressure 1 . atm 19170 1 temperature 303 . K 19170 1 stop_ save_ ############################ # Computer software used # ############################ save_Cyana _Software.Sf_category software _Software.Sf_framecode Cyana _Software.Entry_ID 19170 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19170 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19170 1 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 19170 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19170 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 19170 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 19170 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19170 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19170 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19170 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 19170 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 19170 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 19170 _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 1 '2D 1H-1H TOCSY' . . . 19170 1 2 '2D DQF-COSY' . . . 19170 1 3 '2D 1H-1H NOESY' . . . 19170 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 ARG H H 1 8.176 0.000 . . . . . A 1 ARG H1 . 19170 1 2 . 1 1 1 1 ARG HA H 1 4.111 0.000 . . . . . A 1 ARG HA . 19170 1 3 . 1 1 1 1 ARG HB2 H 1 1.882 0.000 . . . . . A 1 ARG HB2 . 19170 1 4 . 1 1 1 1 ARG HB3 H 1 1.882 0.000 . . . . . A 1 ARG HB3 . 19170 1 5 . 1 1 1 1 ARG HG2 H 1 1.562 0.000 . . . . . A 1 ARG HG2 . 19170 1 6 . 1 1 1 1 ARG HG3 H 1 1.648 0.000 . . . . . A 1 ARG HG3 . 19170 1 7 . 1 1 1 1 ARG HD2 H 1 3.158 0.000 . . . . . A 1 ARG HD2 . 19170 1 8 . 1 1 1 1 ARG HD3 H 1 3.158 0.000 . . . . . A 1 ARG HD3 . 19170 1 9 . 1 1 1 1 ARG HE H 1 7.138 0.000 . . . . . A 1 ARG HE . 19170 1 10 . 1 1 2 2 LEU H H 1 8.109 0.000 . . . . . A 2 LEU H . 19170 1 11 . 1 1 2 2 LEU HA H 1 4.249 0.000 . . . . . A 2 LEU HA . 19170 1 12 . 1 1 2 2 LEU HB2 H 1 1.638 0.000 . . . . . A 2 LEU HB2 . 19170 1 13 . 1 1 2 2 LEU HB3 H 1 1.638 0.000 . . . . . A 2 LEU HB3 . 19170 1 14 . 1 1 2 2 LEU HD11 H 1 0.942 0.000 . . . . . A 2 LEU HD11 . 19170 1 15 . 1 1 2 2 LEU HD12 H 1 0.942 0.000 . . . . . A 2 LEU HD12 . 19170 1 16 . 1 1 2 2 LEU HD13 H 1 0.942 0.000 . . . . . A 2 LEU HD13 . 19170 1 17 . 1 1 2 2 LEU HD21 H 1 0.872 0.000 . . . . . A 2 LEU HD21 . 19170 1 18 . 1 1 2 2 LEU HD22 H 1 0.872 0.000 . . . . . A 2 LEU HD22 . 19170 1 19 . 1 1 2 2 LEU HD23 H 1 0.872 0.000 . . . . . A 2 LEU HD23 . 19170 1 20 . 1 1 3 3 GLN H H 1 8.161 0.000 . . . . . A 3 GLN H . 19170 1 21 . 1 1 3 3 GLN HA H 1 4.087 0.000 . . . . . A 3 GLN HA . 19170 1 22 . 1 1 3 3 GLN HB2 H 1 2.047 0.000 . . . . . A 3 GLN HB2 . 19170 1 23 . 1 1 3 3 GLN HB3 H 1 2.047 0.000 . . . . . A 3 GLN HB3 . 19170 1 24 . 1 1 3 3 GLN HG2 H 1 2.434 0.000 . . . . . A 3 GLN HG2 . 19170 1 25 . 1 1 3 3 GLN HG3 H 1 2.434 0.000 . . . . . A 3 GLN HG3 . 19170 1 26 . 1 1 3 3 GLN HE21 H 1 6.756 0.000 . . . . . A 3 GLN HE21 . 19170 1 27 . 1 1 3 3 GLN HE22 H 1 7.405 0.000 . . . . . A 3 GLN HE22 . 19170 1 28 . 1 1 4 4 GLN H H 1 8.100 0.000 . . . . . A 4 GLN H . 19170 1 29 . 1 1 4 4 GLN HA H 1 4.090 0.000 . . . . . A 4 GLN HA . 19170 1 30 . 1 1 4 4 GLN HB2 H 1 2.134 0.000 . . . . . A 4 GLN HB2 . 19170 1 31 . 1 1 4 4 GLN HB3 H 1 2.134 0.000 . . . . . A 4 GLN HB3 . 19170 1 32 . 1 1 4 4 GLN HG2 H 1 2.359 0.000 . . . . . A 4 GLN HG2 . 19170 1 33 . 1 1 4 4 GLN HG3 H 1 2.359 0.000 . . . . . A 4 GLN HG3 . 19170 1 34 . 1 1 4 4 GLN HE21 H 1 6.680 0.000 . . . . . A 4 GLN HE21 . 19170 1 35 . 1 1 4 4 GLN HE22 H 1 7.206 0.000 . . . . . A 4 GLN HE22 . 19170 1 36 . 1 1 5 5 TRP H H 1 8.032 0.000 . . . . . A 5 TRP H . 19170 1 37 . 1 1 5 5 TRP HA H 1 4.456 0.000 . . . . . A 5 TRP HA . 19170 1 38 . 1 1 5 5 TRP HB2 H 1 3.387 0.000 . . . . . A 5 TRP HB2 . 19170 1 39 . 1 1 5 5 TRP HB3 H 1 3.387 0.000 . . . . . A 5 TRP HB3 . 19170 1 40 . 1 1 5 5 TRP HD1 H 1 7.201 0.000 . . . . . A 5 TRP HD1 . 19170 1 41 . 1 1 5 5 TRP HE1 H 1 9.796 0.000 . . . . . A 5 TRP HE1 . 19170 1 42 . 1 1 5 5 TRP HE3 H 1 7.526 0.000 . . . . . A 5 TRP HE3 . 19170 1 43 . 1 1 5 5 TRP HZ2 H 1 7.413 0.000 . . . . . A 5 TRP HZ2 . 19170 1 44 . 1 1 5 5 TRP HZ3 H 1 7.037 0.000 . . . . . A 5 TRP HZ3 . 19170 1 45 . 1 1 5 5 TRP HH2 H 1 7.160 0.000 . . . . . A 5 TRP HH2 . 19170 1 46 . 1 1 6 6 ARG H H 1 7.949 0.000 . . . . . A 6 ARG H . 19170 1 47 . 1 1 6 6 ARG HA H 1 3.829 0.000 . . . . . A 6 ARG HA . 19170 1 48 . 1 1 6 6 ARG HB2 H 1 1.779 0.000 . . . . . A 6 ARG HB2 . 19170 1 49 . 1 1 6 6 ARG HB3 H 1 1.779 0.000 . . . . . A 6 ARG HB3 . 19170 1 50 . 1 1 6 6 ARG HG2 H 1 1.447 0.000 . . . . . A 6 ARG HG2 . 19170 1 51 . 1 1 6 6 ARG HG3 H 1 1.577 0.000 . . . . . A 6 ARG HG3 . 19170 1 52 . 1 1 6 6 ARG HD2 H 1 3.093 0.000 . . . . . A 6 ARG HD2 . 19170 1 53 . 1 1 6 6 ARG HD3 H 1 3.093 0.000 . . . . . A 6 ARG HD3 . 19170 1 54 . 1 1 6 6 ARG HE H 1 7.098 0.000 . . . . . A 6 ARG HE . 19170 1 55 . 1 1 7 7 LYS H H 1 7.710 0.000 . . . . . A 7 LYS H . 19170 1 56 . 1 1 7 7 LYS HA H 1 3.971 0.000 . . . . . A 7 LYS HA . 19170 1 57 . 1 1 7 7 LYS HB2 H 1 1.882 0.000 . . . . . A 7 LYS HB2 . 19170 1 58 . 1 1 7 7 LYS HB3 H 1 1.882 0.000 . . . . . A 7 LYS HB3 . 19170 1 59 . 1 1 7 7 LYS HG2 H 1 1.372 0.000 . . . . . A 7 LYS HG2 . 19170 1 60 . 1 1 7 7 LYS HG3 H 1 1.513 0.000 . . . . . A 7 LYS HG3 . 19170 1 61 . 1 1 7 7 LYS HD2 H 1 1.672 0.000 . . . . . A 7 LYS HD2 . 19170 1 62 . 1 1 7 7 LYS HD3 H 1 1.672 0.000 . . . . . A 7 LYS HD3 . 19170 1 63 . 1 1 7 7 LYS HE2 H 1 2.895 0.000 . . . . . A 7 LYS HE2 . 19170 1 64 . 1 1 7 7 LYS HE3 H 1 2.895 0.000 . . . . . A 7 LYS HE3 . 19170 1 65 . 1 1 8 8 ALA H H 1 7.859 0.000 . . . . . A 8 ALA H . 19170 1 66 . 1 1 8 8 ALA HA H 1 3.980 0.000 . . . . . A 8 ALA HA . 19170 1 67 . 1 1 8 8 ALA HB1 H 1 1.445 0.000 . . . . . A 8 ALA HB1 . 19170 1 68 . 1 1 8 8 ALA HB2 H 1 1.445 0.000 . . . . . A 8 ALA HB2 . 19170 1 69 . 1 1 8 8 ALA HB3 H 1 1.445 0.000 . . . . . A 8 ALA HB3 . 19170 1 70 . 1 1 9 9 ALA H H 1 8.045 0.000 . . . . . A 9 ALA H . 19170 1 71 . 1 1 9 9 ALA HA H 1 3.944 0.000 . . . . . A 9 ALA HA . 19170 1 72 . 1 1 9 9 ALA HB1 H 1 1.320 0.000 . . . . . A 9 ALA HB1 . 19170 1 73 . 1 1 9 9 ALA HB2 H 1 1.320 0.000 . . . . . A 9 ALA HB2 . 19170 1 74 . 1 1 9 9 ALA HB3 H 1 1.320 0.000 . . . . . A 9 ALA HB3 . 19170 1 75 . 1 1 10 10 LEU H H 1 7.834 0.000 . . . . . A 10 LEU H . 19170 1 76 . 1 1 10 10 LEU HA H 1 4.098 0.000 . . . . . A 10 LEU HA . 19170 1 77 . 1 1 10 10 LEU HB2 H 1 1.887 0.000 . . . . . A 10 LEU HB2 . 19170 1 78 . 1 1 10 10 LEU HB3 H 1 1.887 0.000 . . . . . A 10 LEU HB3 . 19170 1 79 . 1 1 10 10 LEU HG H 1 1.719 0.000 . . . . . A 10 LEU HG . 19170 1 80 . 1 1 10 10 LEU HD11 H 1 0.880 0.000 . . . . . A 10 LEU HD11 . 19170 1 81 . 1 1 10 10 LEU HD12 H 1 0.880 0.000 . . . . . A 10 LEU HD12 . 19170 1 82 . 1 1 10 10 LEU HD13 H 1 0.880 0.000 . . . . . A 10 LEU HD13 . 19170 1 83 . 1 1 10 10 LEU HD21 H 1 0.880 0.000 . . . . . A 10 LEU HD21 . 19170 1 84 . 1 1 10 10 LEU HD22 H 1 0.880 0.000 . . . . . A 10 LEU HD22 . 19170 1 85 . 1 1 10 10 LEU HD23 H 1 0.880 0.000 . . . . . A 10 LEU HD23 . 19170 1 86 . 1 1 11 11 VAL H H 1 8.108 0.000 . . . . . A 11 VAL H . 19170 1 87 . 1 1 11 11 VAL HA H 1 3.632 0.000 . . . . . A 11 VAL HA . 19170 1 88 . 1 1 11 11 VAL HB H 1 2.151 0.000 . . . . . A 11 VAL HB . 19170 1 89 . 1 1 11 11 VAL HG11 H 1 0.908 0.000 . . . . . A 11 VAL HG11 . 19170 1 90 . 1 1 11 11 VAL HG12 H 1 0.908 0.000 . . . . . A 11 VAL HG12 . 19170 1 91 . 1 1 11 11 VAL HG13 H 1 0.908 0.000 . . . . . A 11 VAL HG13 . 19170 1 92 . 1 1 11 11 VAL HG21 H 1 1.035 0.000 . . . . . A 11 VAL HG21 . 19170 1 93 . 1 1 11 11 VAL HG22 H 1 1.035 0.000 . . . . . A 11 VAL HG22 . 19170 1 94 . 1 1 11 11 VAL HG23 H 1 1.035 0.000 . . . . . A 11 VAL HG23 . 19170 1 95 . 1 1 12 12 LEU H H 1 8.674 0.000 . . . . . A 12 LEU H . 19170 1 96 . 1 1 12 12 LEU HA H 1 4.050 0.000 . . . . . A 12 LEU HA . 19170 1 97 . 1 1 12 12 LEU HB2 H 1 1.817 0.000 . . . . . A 12 LEU HB2 . 19170 1 98 . 1 1 12 12 LEU HB3 H 1 1.817 0.000 . . . . . A 12 LEU HB3 . 19170 1 99 . 1 1 12 12 LEU HG H 1 1.576 0.000 . . . . . A 12 LEU HG . 19170 1 100 . 1 1 12 12 LEU HD11 H 1 0.850 0.000 . . . . . A 12 LEU HD11 . 19170 1 101 . 1 1 12 12 LEU HD12 H 1 0.850 0.000 . . . . . A 12 LEU HD12 . 19170 1 102 . 1 1 12 12 LEU HD13 H 1 0.850 0.000 . . . . . A 12 LEU HD13 . 19170 1 103 . 1 1 12 12 LEU HD21 H 1 0.850 0.000 . . . . . A 12 LEU HD21 . 19170 1 104 . 1 1 12 12 LEU HD22 H 1 0.850 0.000 . . . . . A 12 LEU HD22 . 19170 1 105 . 1 1 12 12 LEU HD23 H 1 0.850 0.000 . . . . . A 12 LEU HD23 . 19170 1 106 . 1 1 13 13 ASN H H 1 8.143 0.000 . . . . . A 13 ASN H . 19170 1 107 . 1 1 13 13 ASN HA H 1 4.412 0.000 . . . . . A 13 ASN HA . 19170 1 108 . 1 1 13 13 ASN HB2 H 1 2.722 0.000 . . . . . A 13 ASN HB2 . 19170 1 109 . 1 1 13 13 ASN HB3 H 1 2.949 0.000 . . . . . A 13 ASN HB3 . 19170 1 110 . 1 1 13 13 ASN HD21 H 1 6.746 0.000 . . . . . A 13 ASN HD21 . 19170 1 111 . 1 1 13 13 ASN HD22 H 1 7.636 0.000 . . . . . A 13 ASN HD22 . 19170 1 112 . 1 1 14 14 ALA H H 1 8.574 0.000 . . . . . A 14 ALA H . 19170 1 113 . 1 1 14 14 ALA HA H 1 4.090 0.000 . . . . . A 14 ALA HA . 19170 1 114 . 1 1 14 14 ALA HB1 H 1 1.538 0.000 . . . . . A 14 ALA HB1 . 19170 1 115 . 1 1 14 14 ALA HB2 H 1 1.538 0.000 . . . . . A 14 ALA HB2 . 19170 1 116 . 1 1 14 14 ALA HB3 H 1 1.538 0.000 . . . . . A 14 ALA HB3 . 19170 1 117 . 1 1 15 15 SER H H 1 8.391 0.000 . . . . . A 15 SER H . 19170 1 118 . 1 1 15 15 SER HA H 1 4.247 0.000 . . . . . A 15 SER HA . 19170 1 119 . 1 1 15 15 SER HB2 H 1 4.015 0.000 . . . . . A 15 SER HB2 . 19170 1 120 . 1 1 15 15 SER HB3 H 1 4.093 0.000 . . . . . A 15 SER HB3 . 19170 1 121 . 1 1 16 16 ARG H H 1 7.892 0.000 . . . . . A 16 ARG H . 19170 1 122 . 1 1 16 16 ARG HA H 1 4.076 0.000 . . . . . A 16 ARG HA . 19170 1 123 . 1 1 16 16 ARG HB2 H 1 1.960 0.000 . . . . . A 16 ARG HB2 . 19170 1 124 . 1 1 16 16 ARG HB3 H 1 1.960 0.000 . . . . . A 16 ARG HB3 . 19170 1 125 . 1 1 16 16 ARG HG2 H 1 1.845 0.000 . . . . . A 16 ARG HG2 . 19170 1 126 . 1 1 16 16 ARG HG3 H 1 1.845 0.000 . . . . . A 16 ARG HG3 . 19170 1 127 . 1 1 16 16 ARG HD2 H 1 3.193 0.000 . . . . . A 16 ARG HD2 . 19170 1 128 . 1 1 16 16 ARG HD3 H 1 3.193 0.000 . . . . . A 16 ARG HD3 . 19170 1 129 . 1 1 16 16 ARG HE H 1 7.111 0.000 . . . . . A 16 ARG HE . 19170 1 130 . 1 1 17 17 ARG H H 1 7.941 0.000 . . . . . A 17 ARG H . 19170 1 131 . 1 1 17 17 ARG HA H 1 4.102 0.000 . . . . . A 17 ARG HA . 19170 1 132 . 1 1 17 17 ARG HB2 H 1 1.882 0.000 . . . . . A 17 ARG HB2 . 19170 1 133 . 1 1 17 17 ARG HB3 H 1 1.882 0.000 . . . . . A 17 ARG HB3 . 19170 1 134 . 1 1 17 17 ARG HG2 H 1 1.562 0.000 . . . . . A 17 ARG HG2 . 19170 1 135 . 1 1 17 17 ARG HG3 H 1 1.671 0.000 . . . . . A 17 ARG HG3 . 19170 1 136 . 1 1 17 17 ARG HD2 H 1 3.126 0.000 . . . . . A 17 ARG HD2 . 19170 1 137 . 1 1 17 17 ARG HD3 H 1 3.126 0.000 . . . . . A 17 ARG HD3 . 19170 1 138 . 1 1 17 17 ARG HE H 1 7.159 0.000 . . . . . A 17 ARG HE . 19170 1 139 . 1 1 18 18 PHE H H 1 8.291 0.000 . . . . . A 18 PHE H . 19170 1 140 . 1 1 18 18 PHE HA H 1 4.431 0.000 . . . . . A 18 PHE HA . 19170 1 141 . 1 1 18 18 PHE HB2 H 1 3.206 0.000 . . . . . A 18 PHE HB2 . 19170 1 142 . 1 1 18 18 PHE HB3 H 1 3.206 0.000 . . . . . A 18 PHE HB3 . 19170 1 143 . 1 1 18 18 PHE HD1 H 1 7.207 0.000 . . . . . A 18 PHE HD1 . 19170 1 144 . 1 1 18 18 PHE HD2 H 1 7.207 0.000 . . . . . A 18 PHE HD2 . 19170 1 145 . 1 1 18 18 PHE HE1 H 1 7.268 0.000 . . . . . A 18 PHE HE1 . 19170 1 146 . 1 1 18 18 PHE HE2 H 1 7.268 0.000 . . . . . A 18 PHE HE2 . 19170 1 147 . 1 1 18 18 PHE HZ H 1 7.268 0.000 . . . . . A 18 PHE HZ . 19170 1 148 . 1 1 19 19 ARG H H 1 8.079 0.000 . . . . . A 19 ARG H . 19170 1 149 . 1 1 19 19 ARG HA H 1 3.937 0.000 . . . . . A 19 ARG HA . 19170 1 150 . 1 1 19 19 ARG HB2 H 1 1.882 0.000 . . . . . A 19 ARG HB2 . 19170 1 151 . 1 1 19 19 ARG HB3 H 1 1.882 0.000 . . . . . A 19 ARG HB3 . 19170 1 152 . 1 1 19 19 ARG HG2 H 1 1.642 0.000 . . . . . A 19 ARG HG2 . 19170 1 153 . 1 1 19 19 ARG HG3 H 1 1.697 0.000 . . . . . A 19 ARG HG3 . 19170 1 154 . 1 1 19 19 ARG HD2 H 1 3.152 0.000 . . . . . A 19 ARG HD2 . 19170 1 155 . 1 1 19 19 ARG HD3 H 1 3.152 0.000 . . . . . A 19 ARG HD3 . 19170 1 156 . 1 1 19 19 ARG HE H 1 7.132 0.000 . . . . . A 19 ARG HE . 19170 1 157 . 1 1 20 20 TYR H H 1 8.140 0.000 . . . . . A 20 TYR H . 19170 1 158 . 1 1 20 20 TYR HA H 1 4.397 0.000 . . . . . A 20 TYR HA . 19170 1 159 . 1 1 20 20 TYR HB2 H 1 3.129 0.000 . . . . . A 20 TYR HB2 . 19170 1 160 . 1 1 20 20 TYR HB3 H 1 3.129 0.000 . . . . . A 20 TYR HB3 . 19170 1 161 . 1 1 20 20 TYR HD1 H 1 7.114 0.000 . . . . . A 20 TYR HD1 . 19170 1 162 . 1 1 20 20 TYR HD2 H 1 7.114 0.000 . . . . . A 20 TYR HD2 . 19170 1 163 . 1 1 20 20 TYR HE1 H 1 6.788 0.000 . . . . . A 20 TYR HE1 . 19170 1 164 . 1 1 20 20 TYR HE2 H 1 6.788 0.000 . . . . . A 20 TYR HE2 . 19170 1 165 . 1 1 21 21 THR H H 1 7.881 0.000 . . . . . A 21 THR H . 19170 1 166 . 1 1 21 21 THR HA H 1 3.970 0.000 . . . . . A 21 THR HA . 19170 1 167 . 1 1 21 21 THR HB H 1 4.277 0.000 . . . . . A 21 THR HB . 19170 1 168 . 1 1 21 21 THR HG21 H 1 1.223 0.000 . . . . . A 21 THR HG21 . 19170 1 169 . 1 1 21 21 THR HG22 H 1 1.223 0.000 . . . . . A 21 THR HG22 . 19170 1 170 . 1 1 21 21 THR HG23 H 1 1.223 0.000 . . . . . A 21 THR HG23 . 19170 1 171 . 1 1 22 22 LEU H H 1 7.837 0.000 . . . . . A 22 LEU H . 19170 1 172 . 1 1 22 22 LEU HA H 1 4.060 0.000 . . . . . A 22 LEU HA . 19170 1 173 . 1 1 22 22 LEU HB2 H 1 1.612 0.000 . . . . . A 22 LEU HB2 . 19170 1 174 . 1 1 22 22 LEU HB3 H 1 1.612 0.000 . . . . . A 22 LEU HB3 . 19170 1 175 . 1 1 22 22 LEU HG H 1 1.489 0.000 . . . . . A 22 LEU HG . 19170 1 176 . 1 1 22 22 LEU HD11 H 1 0.761 0.000 . . . . . A 22 LEU HD11 . 19170 1 177 . 1 1 22 22 LEU HD12 H 1 0.761 0.000 . . . . . A 22 LEU HD12 . 19170 1 178 . 1 1 22 22 LEU HD13 H 1 0.761 0.000 . . . . . A 22 LEU HD13 . 19170 1 179 . 1 1 22 22 LEU HD21 H 1 0.761 0.000 . . . . . A 22 LEU HD21 . 19170 1 180 . 1 1 22 22 LEU HD22 H 1 0.761 0.000 . . . . . A 22 LEU HD22 . 19170 1 181 . 1 1 22 22 LEU HD23 H 1 0.761 0.000 . . . . . A 22 LEU HD23 . 19170 1 182 . 1 1 23 23 ASP H H 1 8.025 0.000 . . . . . A 23 ASP H . 19170 1 183 . 1 1 23 23 ASP HA H 1 4.538 0.000 . . . . . A 23 ASP HA . 19170 1 184 . 1 1 23 23 ASP HB2 H 1 2.891 0.000 . . . . . A 23 ASP HB2 . 19170 1 185 . 1 1 23 23 ASP HB3 H 1 2.891 0.000 . . . . . A 23 ASP HB3 . 19170 1 186 . 1 1 24 24 LEU H H 1 7.782 0.000 . . . . . A 24 LEU H . 19170 1 187 . 1 1 24 24 LEU HA H 1 4.182 0.000 . . . . . A 24 LEU HA . 19170 1 188 . 1 1 24 24 LEU HB2 H 1 1.691 0.000 . . . . . A 24 LEU HB2 . 19170 1 189 . 1 1 24 24 LEU HB3 H 1 1.691 0.000 . . . . . A 24 LEU HB3 . 19170 1 190 . 1 1 24 24 LEU HG H 1 1.531 0.000 . . . . . A 24 LEU HG . 19170 1 191 . 1 1 24 24 LEU HD11 H 1 0.794 0.000 . . . . . A 24 LEU HD11 . 19170 1 192 . 1 1 24 24 LEU HD12 H 1 0.794 0.000 . . . . . A 24 LEU HD12 . 19170 1 193 . 1 1 24 24 LEU HD13 H 1 0.794 0.000 . . . . . A 24 LEU HD13 . 19170 1 194 . 1 1 24 24 LEU HD21 H 1 0.794 0.000 . . . . . A 24 LEU HD21 . 19170 1 195 . 1 1 24 24 LEU HD22 H 1 0.794 0.000 . . . . . A 24 LEU HD22 . 19170 1 196 . 1 1 24 24 LEU HD23 H 1 0.794 0.000 . . . . . A 24 LEU HD23 . 19170 1 197 . 1 1 25 25 LYS H H 1 7.849 0.000 . . . . . A 25 LYS H . 19170 1 198 . 1 1 25 25 LYS HA H 1 4.197 0.000 . . . . . A 25 LYS HA . 19170 1 199 . 1 1 25 25 LYS HB2 H 1 1.824 0.000 . . . . . A 25 LYS HB2 . 19170 1 200 . 1 1 25 25 LYS HB3 H 1 1.824 0.000 . . . . . A 25 LYS HB3 . 19170 1 201 . 1 1 25 25 LYS HG2 H 1 1.459 0.000 . . . . . A 25 LYS HG2 . 19170 1 202 . 1 1 25 25 LYS HG3 H 1 1.459 0.000 . . . . . A 25 LYS HG3 . 19170 1 203 . 1 1 25 25 LYS HD2 H 1 1.662 0.000 . . . . . A 25 LYS HD2 . 19170 1 204 . 1 1 25 25 LYS HD3 H 1 1.662 0.000 . . . . . A 25 LYS HD3 . 19170 1 205 . 1 1 25 25 LYS HE2 H 1 2.955 0.000 . . . . . A 25 LYS HE2 . 19170 1 206 . 1 1 25 25 LYS HE3 H 1 2.955 0.000 . . . . . A 25 LYS HE3 . 19170 1 stop_ save_