data_6729 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6729 _Entry.Title ; 1H Chemical Shift Assignments for Diapause-Specific Peptide from the Leaf Beetle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-07-14 _Entry.Accession_date 2005-07-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Takahide Kouno . . . 6729 2 Mineyuki Mizuguchi . . . 6729 3 Kana Unoki . . . 6729 4 Koichi Suzuki . . . 6729 5 Keiichi Kawano . . . 6729 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6729 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 236 6729 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 . . 2007-07-03 2005-07-14 update author 'update chemical shifts' 6729 1 . . 2006-04-20 2005-07-14 original author 'original release' 6729 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2E2F 'BMRB Entry Tracking System' 6729 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6729 _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 'Solution Structure of Diapause-Specific Peptide from Leaf Beetle' _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _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 Takahide Kouno . . . 6729 1 2 Mineyuki Mizuguchi . . . 6729 1 3 Kana Unoki . . . 6729 1 4 Hiromasa Tanaka . . . 6729 1 5 Ping Yang . . . 6729 1 6 Suzuki Koichi . . . 6729 1 7 Keiichi Kawano . . . 6729 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6729 _Assembly.ID 1 _Assembly.Name 'DSP monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 'Diapuase-Specific Peptide' 1 $Diapuase-Specific_Peptide . . no native no no . . . 6729 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single 1 1 . 1 CYS 7 7 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 6729 1 2 disulfide single 1 1 . 1 CYS 11 11 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 6729 1 3 disulfide single 1 1 . 1 CYS 22 22 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 6729 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Diapuase-Specific_Peptide _Entity.Sf_category entity _Entity.Sf_framecode Diapuase-Specific_Peptide _Entity.Entry_ID 6729 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DSP _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 ; AVRIGPCDQVCPRIVPERHE CCRAHGRSGYAYCSGGGMYC N ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2015-01-28 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 2E2F . "Solution Structure Of Dsp" . . . . . 100.00 41 100.00 100.00 3.99e-20 . . . . 6729 1 2 no DBJ BAB88222 . "Diapausin [Gastrophysa atrocyanea]" . . . . . 100.00 65 100.00 100.00 2.50e-21 . . . . 6729 1 3 no SP Q8T0W8 . "RecName: Full=Diapause-specific peptide; Short=DSP; AltName: Full=Diapausin; Flags: Precursor [Gastrophysa atrocyanea]" . . . . . 100.00 65 100.00 100.00 2.50e-21 . . . . 6729 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 . ALA . 6729 1 2 . VAL . 6729 1 3 . ARG . 6729 1 4 . ILE . 6729 1 5 . GLY . 6729 1 6 . PRO . 6729 1 7 . CYS . 6729 1 8 . ASP . 6729 1 9 . GLN . 6729 1 10 . VAL . 6729 1 11 . CYS . 6729 1 12 . PRO . 6729 1 13 . ARG . 6729 1 14 . ILE . 6729 1 15 . VAL . 6729 1 16 . PRO . 6729 1 17 . GLU . 6729 1 18 . ARG . 6729 1 19 . HIS . 6729 1 20 . GLU . 6729 1 21 . CYS . 6729 1 22 . CYS . 6729 1 23 . ARG . 6729 1 24 . ALA . 6729 1 25 . HIS . 6729 1 26 . GLY . 6729 1 27 . ARG . 6729 1 28 . SER . 6729 1 29 . GLY . 6729 1 30 . TYR . 6729 1 31 . ALA . 6729 1 32 . TYR . 6729 1 33 . CYS . 6729 1 34 . SER . 6729 1 35 . GLY . 6729 1 36 . GLY . 6729 1 37 . GLY . 6729 1 38 . MET . 6729 1 39 . TYR . 6729 1 40 . CYS . 6729 1 41 . ASN . 6729 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 . ALA 1 1 6729 1 . VAL 2 2 6729 1 . ARG 3 3 6729 1 . ILE 4 4 6729 1 . GLY 5 5 6729 1 . PRO 6 6 6729 1 . CYS 7 7 6729 1 . ASP 8 8 6729 1 . GLN 9 9 6729 1 . VAL 10 10 6729 1 . CYS 11 11 6729 1 . PRO 12 12 6729 1 . ARG 13 13 6729 1 . ILE 14 14 6729 1 . VAL 15 15 6729 1 . PRO 16 16 6729 1 . GLU 17 17 6729 1 . ARG 18 18 6729 1 . HIS 19 19 6729 1 . GLU 20 20 6729 1 . CYS 21 21 6729 1 . CYS 22 22 6729 1 . ARG 23 23 6729 1 . ALA 24 24 6729 1 . HIS 25 25 6729 1 . GLY 26 26 6729 1 . ARG 27 27 6729 1 . SER 28 28 6729 1 . GLY 29 29 6729 1 . TYR 30 30 6729 1 . ALA 31 31 6729 1 . TYR 32 32 6729 1 . CYS 33 33 6729 1 . SER 34 34 6729 1 . GLY 35 35 6729 1 . GLY 36 36 6729 1 . GLY 37 37 6729 1 . MET 38 38 6729 1 . TYR 39 39 6729 1 . CYS 40 40 6729 1 . ASN 41 41 6729 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 6729 _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 $Diapuase-Specific_Peptide . 169758 . no . 'Leaf Beetle' . . Eukaryota Metazoa Gastrophysa atrocyanea . . . . . . . . . . . . . . . . . . . . . 6729 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 6729 _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 $Diapuase-Specific_Peptide . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6729 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6729 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 DSP . . . 1 $Diapuase-Specific_Peptide . . 0.15 . . mM . . . . 6729 1 2 'sodium phosphate' . . . . . . . 10 . . mM . . . . 6729 1 3 NaN3 . . . . . . . 0.2 . . mM . . . . 6729 1 4 DSS . . . . . . . 0.05 . . mM . . . . 6729 1 5 D2O . . . . . . . 5 . . % . . . . 6729 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6729 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 DSP . . . 1 $Diapuase-Specific_Peptide . . 0.15 . . mM . . . . 6729 2 2 'sodium phosphate' . . . . . . . 10 . . mM . . . . 6729 2 3 NaN3 . . . . . . . 0.2 . . mM . . . . 6729 2 4 DSS . . . . . . . 0.05 . . mM . . . . 6729 2 5 D2O . . . . . . . 100 . . % . . . . 6729 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6729 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 0.15mM DSP, 10mM sodium phosphate, 0.2mM NaN3, 0.05mM DSS 5% D2O ; 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 pH 7.0 0.05 pH 6729 1 temperature 298 0.1 K 6729 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_Spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_Spectrometer _NMR_spectrometer.Entry_ID 6729 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6729 _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 DQF-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_Spectrometer . . . . . . . . . . . . . . . . 6729 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_Spectrometer . . . . . . . . . . . . . . . . 6729 1 3 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_Spectrometer . . . . . . . . . . . . . . . . 6729 1 stop_ save_ save_DQF-COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode DQF-COSY _NMR_spec_expt.Entry_ID 6729 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $800MHz_Spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY _NMR_spec_expt.Entry_ID 6729 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $800MHz_Spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 6729 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $800MHz_Spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6729 _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 0.0 internal direct 1.0 . . . . . . . . . 6729 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6729 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6729 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 ALA HA H 1 4.32 0.04 . 1 . . . . 1 ALA HA . 6729 1 2 . 1 1 1 1 ALA HB1 H 1 1.32 0.04 . 1 . . . . 1 ALA HB . 6729 1 3 . 1 1 1 1 ALA HB2 H 1 1.32 0.04 . 1 . . . . 1 ALA HB . 6729 1 4 . 1 1 1 1 ALA HB3 H 1 1.32 0.04 . 1 . . . . 1 ALA HB . 6729 1 5 . 1 1 2 2 VAL H H 1 9.09 0.04 . 1 . . . . 2 VAL H . 6729 1 6 . 1 1 2 2 VAL HA H 1 4.67 0.04 . 1 . . . . 2 VAL HA . 6729 1 7 . 1 1 2 2 VAL HB H 1 1.97 0.04 . 1 . . . . 2 VAL HB . 6729 1 8 . 1 1 2 2 VAL HG11 H 1 0.88 0.04 . 1 . . . . 2 VAL HG1 . 6729 1 9 . 1 1 2 2 VAL HG12 H 1 0.88 0.04 . 1 . . . . 2 VAL HG1 . 6729 1 10 . 1 1 2 2 VAL HG13 H 1 0.88 0.04 . 1 . . . . 2 VAL HG1 . 6729 1 11 . 1 1 2 2 VAL HG21 H 1 0.81 0.04 . 1 . . . . 2 VAL HG2 . 6729 1 12 . 1 1 2 2 VAL HG22 H 1 0.81 0.04 . 1 . . . . 2 VAL HG2 . 6729 1 13 . 1 1 2 2 VAL HG23 H 1 0.81 0.04 . 1 . . . . 2 VAL HG2 . 6729 1 14 . 1 1 3 3 ARG H H 1 8.70 0.04 . 1 . . . . 3 ARG H . 6729 1 15 . 1 1 3 3 ARG HA H 1 3.79 0.04 . 1 . . . . 3 ARG HA . 6729 1 16 . 1 1 3 3 ARG HB2 H 1 1.27 0.04 . 1 . . . . 3 ARG HB2 . 6729 1 17 . 1 1 3 3 ARG HB3 H 1 1.73 0.04 . 1 . . . . 3 ARG HB3 . 6729 1 18 . 1 1 3 3 ARG HG2 H 1 1.51 0.04 . 1 . . . . 3 ARG HG2 . 6729 1 19 . 1 1 3 3 ARG HG3 H 1 1.04 0.04 . 1 . . . . 3 ARG HG3 . 6729 1 20 . 1 1 3 3 ARG HD2 H 1 2.29 0.04 . 1 . . . . 3 ARG HD2 . 6729 1 21 . 1 1 3 3 ARG HD3 H 1 2.74 0.04 . 1 . . . . 3 ARG HD3 . 6729 1 22 . 1 1 3 3 ARG HE H 1 8.48 0.04 . 1 . . . . 3 ARG HE . 6729 1 23 . 1 1 4 4 ILE H H 1 8.08 0.04 . 1 . . . . 4 ILE H . 6729 1 24 . 1 1 4 4 ILE HA H 1 4.43 0.04 . 1 . . . . 4 ILE HA . 6729 1 25 . 1 1 4 4 ILE HB H 1 1.71 0.04 . 1 . . . . 4 ILE HB . 6729 1 26 . 1 1 4 4 ILE HG12 H 1 1.37 0.04 . 1 . . . . 4 ILE HG12 . 6729 1 27 . 1 1 4 4 ILE HG13 H 1 1.22 0.04 . 1 . . . . 4 ILE HG13 . 6729 1 28 . 1 1 4 4 ILE HG21 H 1 0.48 0.04 . 1 . . . . 4 ILE HG2 . 6729 1 29 . 1 1 4 4 ILE HG22 H 1 0.48 0.04 . 1 . . . . 4 ILE HG2 . 6729 1 30 . 1 1 4 4 ILE HG23 H 1 0.48 0.04 . 1 . . . . 4 ILE HG2 . 6729 1 31 . 1 1 4 4 ILE HD11 H 1 0.74 0.04 . 1 . . . . 4 ILE HD1 . 6729 1 32 . 1 1 4 4 ILE HD12 H 1 0.74 0.04 . 1 . . . . 4 ILE HD1 . 6729 1 33 . 1 1 4 4 ILE HD13 H 1 0.74 0.04 . 1 . . . . 4 ILE HD1 . 6729 1 34 . 1 1 5 5 GLY H H 1 8.68 0.04 . 1 . . . . 5 GLY H . 6729 1 35 . 1 1 5 5 GLY HA2 H 1 3.88 0.04 . 1 . . . . 5 GLY HA2 . 6729 1 36 . 1 1 5 5 GLY HA3 H 1 4.16 0.04 . 1 . . . . 5 GLY HA3 . 6729 1 37 . 1 1 6 6 PRO HA H 1 4.37 0.04 . 1 . . . . 6 PRO HA . 6729 1 38 . 1 1 6 6 PRO HB2 H 1 1.11 0.04 . 1 . . . . 6 PRO HB2 . 6729 1 39 . 1 1 6 6 PRO HB3 H 1 2.39 0.04 . 1 . . . . 6 PRO HB3 . 6729 1 40 . 1 1 6 6 PRO HG2 H 1 1.82 0.04 . 1 . . . . 6 PRO HG2 . 6729 1 41 . 1 1 6 6 PRO HG3 H 1 1.86 0.04 . 1 . . . . 6 PRO HG3 . 6729 1 42 . 1 1 6 6 PRO HD2 H 1 3.28 0.04 . 1 . . . . 6 PRO HD2 . 6729 1 43 . 1 1 6 6 PRO HD3 H 1 3.57 0.04 . 1 . . . . 6 PRO HD3 . 6729 1 44 . 1 1 7 7 CYS H H 1 7.97 0.04 . 1 . . . . 7 CYS H . 6729 1 45 . 1 1 7 7 CYS HA H 1 4.81 0.04 . 1 . . . . 7 CYS HA . 6729 1 46 . 1 1 7 7 CYS HB2 H 1 4.01 0.04 . 1 . . . . 7 CYS HB2 . 6729 1 47 . 1 1 7 7 CYS HB3 H 1 2.50 0.04 . 1 . . . . 7 CYS HB3 . 6729 1 48 . 1 1 8 8 ASP H H 1 8.48 0.04 . 1 . . . . 8 ASP H . 6729 1 49 . 1 1 8 8 ASP HA H 1 4.25 0.04 . 1 . . . . 8 ASP HA . 6729 1 50 . 1 1 8 8 ASP HB2 H 1 2.85 0.04 . 1 . . . . 8 ASP HB2 . 6729 1 51 . 1 1 8 8 ASP HB3 H 1 2.85 0.04 . 1 . . . . 8 ASP HB3 . 6729 1 52 . 1 1 9 9 GLN H H 1 8.51 0.04 . 1 . . . . 9 GLN H . 6729 1 53 . 1 1 9 9 GLN HA H 1 4.26 0.04 . 1 . . . . 9 GLN HA . 6729 1 54 . 1 1 9 9 GLN HB2 H 1 2.11 0.04 . 1 . . . . 9 GLN HB2 . 6729 1 55 . 1 1 9 9 GLN HB3 H 1 2.19 0.04 . 1 . . . . 9 GLN HB3 . 6729 1 56 . 1 1 9 9 GLN HG2 H 1 2.23 0.04 . 1 . . . . 9 GLN HG2 . 6729 1 57 . 1 1 9 9 GLN HG3 H 1 2.38 0.04 . 1 . . . . 9 GLN HG3 . 6729 1 58 . 1 1 10 10 VAL H H 1 8.17 0.04 . 1 . . . . 10 VAL H . 6729 1 59 . 1 1 10 10 VAL HA H 1 3.93 0.04 . 1 . . . . 10 VAL HA . 6729 1 60 . 1 1 10 10 VAL HB H 1 2.23 0.04 . 1 . . . . 10 VAL HB . 6729 1 61 . 1 1 10 10 VAL HG11 H 1 1.01 0.04 . 1 . . . . 10 VAL HG1 . 6729 1 62 . 1 1 10 10 VAL HG12 H 1 1.01 0.04 . 1 . . . . 10 VAL HG1 . 6729 1 63 . 1 1 10 10 VAL HG13 H 1 1.01 0.04 . 1 . . . . 10 VAL HG1 . 6729 1 64 . 1 1 10 10 VAL HG21 H 1 1.01 0.04 . 1 . . . . 10 VAL HG2 . 6729 1 65 . 1 1 10 10 VAL HG22 H 1 1.01 0.04 . 1 . . . . 10 VAL HG2 . 6729 1 66 . 1 1 10 10 VAL HG23 H 1 1.01 0.04 . 1 . . . . 10 VAL HG2 . 6729 1 67 . 1 1 11 11 CYS H H 1 7.78 0.04 . 1 . . . . 11 CYS H . 6729 1 68 . 1 1 11 11 CYS HA H 1 4.04 0.04 . 1 . . . . 11 CYS HA . 6729 1 69 . 1 1 11 11 CYS HB2 H 1 2.96 0.04 . 1 . . . . 11 CYS HB2 . 6729 1 70 . 1 1 11 11 CYS HB3 H 1 3.29 0.04 . 1 . . . . 11 CYS HB3 . 6729 1 71 . 1 1 12 12 PRO HA H 1 4.56 0.04 . 1 . . . . 12 PRO HA . 6729 1 72 . 1 1 12 12 PRO HB2 H 1 1.76 0.04 . 1 . . . . 12 PRO HB2 . 6729 1 73 . 1 1 12 12 PRO HB3 H 1 2.30 0.04 . 1 . . . . 12 PRO HB3 . 6729 1 74 . 1 1 12 12 PRO HG2 H 1 1.86 0.04 . 1 . . . . 12 PRO HG2 . 6729 1 75 . 1 1 12 12 PRO HG3 H 1 1.86 0.04 . 1 . . . . 12 PRO HG3 . 6729 1 76 . 1 1 12 12 PRO HD2 H 1 3.41 0.04 . 1 . . . . 12 PRO HD2 . 6729 1 77 . 1 1 12 12 PRO HD3 H 1 3.41 0.04 . 1 . . . . 12 PRO HD3 . 6729 1 78 . 1 1 13 13 ARG H H 1 7.56 0.04 . 1 . . . . 13 ARG H . 6729 1 79 . 1 1 13 13 ARG HA H 1 4.38 0.04 . 1 . . . . 13 ARG HA . 6729 1 80 . 1 1 13 13 ARG HB2 H 1 1.97 0.04 . 1 . . . . 13 ARG HB2 . 6729 1 81 . 1 1 13 13 ARG HB3 H 1 2.10 0.04 . 1 . . . . 13 ARG HB3 . 6729 1 82 . 1 1 13 13 ARG HG2 H 1 1.68 0.04 . 1 . . . . 13 ARG HG2 . 6729 1 83 . 1 1 13 13 ARG HG3 H 1 1.58 0.04 . 1 . . . . 13 ARG HG3 . 6729 1 84 . 1 1 13 13 ARG HD2 H 1 3.24 0.04 . 1 . . . . 13 ARG HD2 . 6729 1 85 . 1 1 13 13 ARG HD3 H 1 3.24 0.04 . 1 . . . . 13 ARG HD3 . 6729 1 86 . 1 1 14 14 ILE H H 1 8.12 0.04 . 1 . . . . 14 ILE H . 6729 1 87 . 1 1 14 14 ILE HA H 1 4.23 0.04 . 1 . . . . 14 ILE HA . 6729 1 88 . 1 1 14 14 ILE HB H 1 2.16 0.04 . 1 . . . . 14 ILE HB . 6729 1 89 . 1 1 14 14 ILE HG12 H 1 1.51 0.04 . 1 . . . . 14 ILE HG12 . 6729 1 90 . 1 1 14 14 ILE HG13 H 1 1.28 0.04 . 1 . . . . 14 ILE HG13 . 6729 1 91 . 1 1 14 14 ILE HG21 H 1 1.15 0.04 . 1 . . . . 14 ILE HG2 . 6729 1 92 . 1 1 14 14 ILE HG22 H 1 1.15 0.04 . 1 . . . . 14 ILE HG2 . 6729 1 93 . 1 1 14 14 ILE HG23 H 1 1.15 0.04 . 1 . . . . 14 ILE HG2 . 6729 1 94 . 1 1 14 14 ILE HD11 H 1 1.01 0.04 . 1 . . . . 14 ILE HD1 . 6729 1 95 . 1 1 14 14 ILE HD12 H 1 1.01 0.04 . 1 . . . . 14 ILE HD1 . 6729 1 96 . 1 1 14 14 ILE HD13 H 1 1.01 0.04 . 1 . . . . 14 ILE HD1 . 6729 1 97 . 1 1 15 15 VAL H H 1 8.69 0.04 . 1 . . . . 15 VAL H . 6729 1 98 . 1 1 15 15 VAL HA H 1 3.09 0.04 . 1 . . . . 15 VAL HA . 6729 1 99 . 1 1 15 15 VAL HB H 1 2.23 0.04 . 1 . . . . 15 VAL HB . 6729 1 100 . 1 1 15 15 VAL HG11 H 1 0.99 0.04 . 1 . . . . 15 VAL HG1 . 6729 1 101 . 1 1 15 15 VAL HG12 H 1 0.99 0.04 . 1 . . . . 15 VAL HG1 . 6729 1 102 . 1 1 15 15 VAL HG13 H 1 0.99 0.04 . 1 . . . . 15 VAL HG1 . 6729 1 103 . 1 1 15 15 VAL HG21 H 1 1.03 0.04 . 1 . . . . 15 VAL HG2 . 6729 1 104 . 1 1 15 15 VAL HG22 H 1 1.03 0.04 . 1 . . . . 15 VAL HG2 . 6729 1 105 . 1 1 15 15 VAL HG23 H 1 1.03 0.04 . 1 . . . . 15 VAL HG2 . 6729 1 106 . 1 1 16 16 PRO HA H 1 4.46 0.04 . 1 . . . . 16 PRO HA . 6729 1 107 . 1 1 16 16 PRO HB2 H 1 1.84 0.04 . 1 . . . . 16 PRO HB2 . 6729 1 108 . 1 1 16 16 PRO HB3 H 1 2.50 0.04 . 1 . . . . 16 PRO HB3 . 6729 1 109 . 1 1 16 16 PRO HG2 H 1 2.11 0.04 . 1 . . . . 16 PRO HG2 . 6729 1 110 . 1 1 16 16 PRO HG3 H 1 2.21 0.04 . 1 . . . . 16 PRO HG3 . 6729 1 111 . 1 1 16 16 PRO HD2 H 1 3.53 0.04 . 1 . . . . 16 PRO HD2 . 6729 1 112 . 1 1 16 16 PRO HD3 H 1 3.83 0.04 . 1 . . . . 16 PRO HD3 . 6729 1 113 . 1 1 17 17 GLU H H 1 7.36 0.04 . 1 . . . . 17 GLU H . 6729 1 114 . 1 1 17 17 GLU HA H 1 4.07 0.04 . 1 . . . . 17 GLU HA . 6729 1 115 . 1 1 17 17 GLU HB2 H 1 2.02 0.04 . 1 . . . . 17 GLU HB2 . 6729 1 116 . 1 1 17 17 GLU HB3 H 1 2.10 0.04 . 1 . . . . 17 GLU HB3 . 6729 1 117 . 1 1 17 17 GLU HG2 H 1 2.27 0.04 . 1 . . . . 17 GLU HG2 . 6729 1 118 . 1 1 17 17 GLU HG3 H 1 2.27 0.04 . 1 . . . . 17 GLU HG3 . 6729 1 119 . 1 1 18 18 ARG H H 1 7.76 0.04 . 1 . . . . 18 ARG H . 6729 1 120 . 1 1 18 18 ARG HA H 1 3.69 0.04 . 1 . . . . 18 ARG HA . 6729 1 121 . 1 1 18 18 ARG HB2 H 1 1.36 0.04 . 1 . . . . 18 ARG HB2 . 6729 1 122 . 1 1 18 18 ARG HB3 H 1 1.17 0.04 . 1 . . . . 18 ARG HB3 . 6729 1 123 . 1 1 18 18 ARG HG2 H 1 1.36 0.04 . 1 . . . . 18 ARG HG2 . 6729 1 124 . 1 1 18 18 ARG HG3 H 1 1.52 0.04 . 1 . . . . 18 ARG HG3 . 6729 1 125 . 1 1 18 18 ARG HD2 H 1 2.64 0.04 . 1 . . . . 18 ARG HD2 . 6729 1 126 . 1 1 18 18 ARG HD3 H 1 2.64 0.04 . 1 . . . . 18 ARG HD3 . 6729 1 127 . 1 1 18 18 ARG HE H 1 6.66 0.04 . 1 . . . . 18 ARG HE . 6729 1 128 . 1 1 19 19 HIS H H 1 7.64 0.04 . 1 . . . . 19 HIS H . 6729 1 129 . 1 1 19 19 HIS HA H 1 4.17 0.04 . 1 . . . . 19 HIS HA . 6729 1 130 . 1 1 19 19 HIS HB2 H 1 3.13 0.04 . 1 . . . . 19 HIS HB2 . 6729 1 131 . 1 1 19 19 HIS HB3 H 1 3.23 0.04 . 1 . . . . 19 HIS HB3 . 6729 1 132 . 1 1 19 19 HIS HD2 H 1 7.09 0.04 . 1 . . . . 19 HIS HD2 . 6729 1 133 . 1 1 19 19 HIS HE1 H 1 8.11 0.04 . 1 . . . . 19 HIS HE1 . 6729 1 134 . 1 1 20 20 GLU H H 1 7.87 0.04 . 1 . . . . 20 GLU H . 6729 1 135 . 1 1 20 20 GLU HA H 1 4.00 0.04 . 1 . . . . 20 GLU HA . 6729 1 136 . 1 1 20 20 GLU HB2 H 1 2.09 0.04 . 1 . . . . 20 GLU HB2 . 6729 1 137 . 1 1 20 20 GLU HB3 H 1 2.13 0.04 . 1 . . . . 20 GLU HB3 . 6729 1 138 . 1 1 20 20 GLU HG2 H 1 2.34 0.04 . 1 . . . . 20 GLU HG2 . 6729 1 139 . 1 1 20 20 GLU HG3 H 1 2.41 0.04 . 1 . . . . 20 GLU HG3 . 6729 1 140 . 1 1 21 21 CYS H H 1 7.97 0.04 . 1 . . . . 21 CYS H . 6729 1 141 . 1 1 21 21 CYS HA H 1 4.55 0.04 . 1 . . . . 21 CYS HA . 6729 1 142 . 1 1 21 21 CYS HB2 H 1 3.23 0.04 . 1 . . . . 21 CYS HB2 . 6729 1 143 . 1 1 21 21 CYS HB3 H 1 3.08 0.04 . 1 . . . . 21 CYS HB3 . 6729 1 144 . 1 1 22 22 CYS H H 1 8.02 0.04 . 1 . . . . 22 CYS H . 6729 1 145 . 1 1 22 22 CYS HA H 1 4.27 0.04 . 1 . . . . 22 CYS HA . 6729 1 146 . 1 1 22 22 CYS HB2 H 1 2.96 0.04 . 1 . . . . 22 CYS HB2 . 6729 1 147 . 1 1 22 22 CYS HB3 H 1 2.57 0.04 . 1 . . . . 22 CYS HB3 . 6729 1 148 . 1 1 23 23 ARG H H 1 8.44 0.04 . 1 . . . . 23 ARG H . 6729 1 149 . 1 1 23 23 ARG HA H 1 4.76 0.04 . 1 . . . . 23 ARG HA . 6729 1 150 . 1 1 23 23 ARG HB2 H 1 1.84 0.04 . 1 . . . . 23 ARG HB2 . 6729 1 151 . 1 1 23 23 ARG HB3 H 1 1.91 0.04 . 1 . . . . 23 ARG HB3 . 6729 1 152 . 1 1 23 23 ARG HG2 H 1 1.68 0.04 . 1 . . . . 23 ARG HG2 . 6729 1 153 . 1 1 23 23 ARG HG3 H 1 1.68 0.04 . 1 . . . . 23 ARG HG3 . 6729 1 154 . 1 1 23 23 ARG HD2 H 1 3.14 0.04 . 1 . . . . 23 ARG HD2 . 6729 1 155 . 1 1 23 23 ARG HD3 H 1 3.23 0.04 . 1 . . . . 23 ARG HD3 . 6729 1 156 . 1 1 23 23 ARG HE H 1 7.29 0.04 . 1 . . . . 23 ARG HE . 6729 1 157 . 1 1 24 24 ALA H H 1 8.45 0.04 . 1 . . . . 24 ALA H . 6729 1 158 . 1 1 24 24 ALA HA H 1 4.20 0.04 . 1 . . . . 24 ALA HA . 6729 1 159 . 1 1 24 24 ALA HB1 H 1 1.53 0.04 . 1 . . . . 24 ALA HB . 6729 1 160 . 1 1 24 24 ALA HB2 H 1 1.53 0.04 . 1 . . . . 24 ALA HB . 6729 1 161 . 1 1 24 24 ALA HB3 H 1 1.53 0.04 . 1 . . . . 24 ALA HB . 6729 1 162 . 1 1 25 25 HIS H H 1 7.46 0.04 . 1 . . . . 25 HIS H . 6729 1 163 . 1 1 25 25 HIS HA H 1 4.53 0.04 . 1 . . . . 25 HIS HA . 6729 1 164 . 1 1 25 25 HIS HB2 H 1 2.73 0.04 . 1 . . . . 25 HIS HB2 . 6729 1 165 . 1 1 25 25 HIS HB3 H 1 3.61 0.04 . 1 . . . . 25 HIS HB3 . 6729 1 166 . 1 1 25 25 HIS HD2 H 1 7.34 0.04 . 1 . . . . 25 HIS HD2 . 6729 1 167 . 1 1 25 25 HIS HE1 H 1 7.74 0.04 . 1 . . . . 25 HIS HE1 . 6729 1 168 . 1 1 26 26 GLY H H 1 7.78 0.04 . 1 . . . . 26 GLY H . 6729 1 169 . 1 1 26 26 GLY HA2 H 1 3.85 0.04 . 1 . . . . 26 GLY HA2 . 6729 1 170 . 1 1 26 26 GLY HA3 H 1 4.12 0.04 . 1 . . . . 26 GLY HA3 . 6729 1 171 . 1 1 27 27 ARG H H 1 7.89 0.04 . 1 . . . . 27 ARG H . 6729 1 172 . 1 1 27 27 ARG HA H 1 4.81 0.04 . 1 . . . . 27 ARG HA . 6729 1 173 . 1 1 27 27 ARG HB2 H 1 1.73 0.04 . 1 . . . . 27 ARG HB2 . 6729 1 174 . 1 1 27 27 ARG HB3 H 1 1.58 0.04 . 1 . . . . 27 ARG HB3 . 6729 1 175 . 1 1 27 27 ARG HG2 H 1 1.42 0.04 . 1 . . . . 27 ARG HG2 . 6729 1 176 . 1 1 27 27 ARG HG3 H 1 1.42 0.04 . 1 . . . . 27 ARG HG3 . 6729 1 177 . 1 1 27 27 ARG HD2 H 1 3.06 0.04 . 1 . . . . 27 ARG HD2 . 6729 1 178 . 1 1 27 27 ARG HD3 H 1 3.17 0.04 . 1 . . . . 27 ARG HD3 . 6729 1 179 . 1 1 27 27 ARG HE H 1 7.84 0.04 . 1 . . . . 27 ARG HE . 6729 1 180 . 1 1 28 28 SER H H 1 8.75 0.04 . 1 . . . . 28 SER H . 6729 1 181 . 1 1 28 28 SER HA H 1 4.37 0.04 . 1 . . . . 28 SER HA . 6729 1 182 . 1 1 28 28 SER HB2 H 1 3.88 0.04 . 1 . . . . 28 SER HB2 . 6729 1 183 . 1 1 28 28 SER HB3 H 1 3.88 0.04 . 1 . . . . 28 SER HB3 . 6729 1 184 . 1 1 29 29 GLY H H 1 7.30 0.04 . 1 . . . . 29 GLY H . 6729 1 185 . 1 1 29 29 GLY HA2 H 1 4.03 0.04 . 1 . . . . 29 GLY HA2 . 6729 1 186 . 1 1 29 29 GLY HA3 H 1 4.67 0.04 . 1 . . . . 29 GLY HA3 . 6729 1 187 . 1 1 30 30 TYR H H 1 10.63 0.04 . 1 . . . . 30 TYR H . 6729 1 188 . 1 1 30 30 TYR HA H 1 5.07 0.04 . 1 . . . . 30 TYR HA . 6729 1 189 . 1 1 30 30 TYR HB2 H 1 2.60 0.04 . 1 . . . . 30 TYR HB2 . 6729 1 190 . 1 1 30 30 TYR HB3 H 1 1.71 0.04 . 1 . . . . 30 TYR HB3 . 6729 1 191 . 1 1 31 31 ALA H H 1 8.20 0.04 . 1 . . . . 31 ALA H . 6729 1 192 . 1 1 31 31 ALA HA H 1 4.33 0.04 . 1 . . . . 31 ALA HA . 6729 1 193 . 1 1 31 31 ALA HB1 H 1 0.94 0.04 . 1 . . . . 31 ALA HB . 6729 1 194 . 1 1 31 31 ALA HB2 H 1 0.94 0.04 . 1 . . . . 31 ALA HB . 6729 1 195 . 1 1 31 31 ALA HB3 H 1 0.94 0.04 . 1 . . . . 31 ALA HB . 6729 1 196 . 1 1 32 32 TYR H H 1 7.16 0.04 . 1 . . . . 32 TYR H . 6729 1 197 . 1 1 32 32 TYR HA H 1 4.39 0.04 . 1 . . . . 32 TYR HA . 6729 1 198 . 1 1 32 32 TYR HB2 H 1 2.82 0.04 . 1 . . . . 32 TYR HB2 . 6729 1 199 . 1 1 32 32 TYR HB3 H 1 3.26 0.04 . 1 . . . . 32 TYR HB3 . 6729 1 200 . 1 1 32 32 TYR HD1 H 1 6.42 0.04 . 1 . . . . 32 TYR HD1 . 6729 1 201 . 1 1 32 32 TYR HD2 H 1 6.42 0.04 . 1 . . . . 32 TYR HD2 . 6729 1 202 . 1 1 32 32 TYR HE1 H 1 6.01 0.04 . 1 . . . . 32 TYR HE1 . 6729 1 203 . 1 1 32 32 TYR HE2 H 1 6.01 0.04 . 1 . . . . 32 TYR HE2 . 6729 1 204 . 1 1 33 33 CYS H H 1 8.73 0.04 . 1 . . . . 33 CYS H . 6729 1 205 . 1 1 33 33 CYS HA H 1 6.33 0.04 . 1 . . . . 33 CYS HA . 6729 1 206 . 1 1 33 33 CYS HB2 H 1 3.03 0.04 . 1 . . . . 33 CYS HB2 . 6729 1 207 . 1 1 33 33 CYS HB3 H 1 3.83 0.04 . 1 . . . . 33 CYS HB3 . 6729 1 208 . 1 1 34 34 SER H H 1 9.27 0.04 . 1 . . . . 34 SER H . 6729 1 209 . 1 1 34 34 SER HA H 1 4.82 0.04 . 1 . . . . 34 SER HA . 6729 1 210 . 1 1 34 34 SER HB2 H 1 3.81 0.04 . 1 . . . . 34 SER HB2 . 6729 1 211 . 1 1 34 34 SER HB3 H 1 3.74 0.04 . 1 . . . . 34 SER HB3 . 6729 1 212 . 1 1 37 37 GLY H H 1 7.94 0.04 . 1 . . . . 37 GLY H . 6729 1 213 . 1 1 37 37 GLY HA2 H 1 4.59 0.04 . 1 . . . . 37 GLY HA2 . 6729 1 214 . 1 1 37 37 GLY HA3 H 1 3.11 0.04 . 1 . . . . 37 GLY HA3 . 6729 1 215 . 1 1 38 38 MET H H 1 8.78 0.04 . 1 . . . . 38 MET H . 6729 1 216 . 1 1 38 38 MET HA H 1 4.78 0.04 . 1 . . . . 38 MET HA . 6729 1 217 . 1 1 38 38 MET HB2 H 1 2.02 0.04 . 1 . . . . 38 MET HB2 . 6729 1 218 . 1 1 38 38 MET HB3 H 1 1.74 0.04 . 1 . . . . 38 MET HB3 . 6729 1 219 . 1 1 38 38 MET HG2 H 1 2.28 0.04 . 1 . . . . 38 MET HG2 . 6729 1 220 . 1 1 38 38 MET HG3 H 1 2.41 0.04 . 1 . . . . 38 MET HG3 . 6729 1 221 . 1 1 39 39 TYR H H 1 8.95 0.04 . 1 . . . . 39 TYR H . 6729 1 222 . 1 1 39 39 TYR HA H 1 4.81 0.04 . 1 . . . . 39 TYR HA . 6729 1 223 . 1 1 39 39 TYR HB2 H 1 1.68 0.04 . 1 . . . . 39 TYR HB2 . 6729 1 224 . 1 1 39 39 TYR HB3 H 1 1.68 0.04 . 1 . . . . 39 TYR HB3 . 6729 1 225 . 1 1 39 39 TYR HD1 H 1 6.68 0.04 . 1 . . . . 39 TYR HD1 . 6729 1 226 . 1 1 39 39 TYR HD2 H 1 6.68 0.04 . 1 . . . . 39 TYR HD2 . 6729 1 227 . 1 1 39 39 TYR HE1 H 1 6.79 0.04 . 1 . . . . 39 TYR HE1 . 6729 1 228 . 1 1 39 39 TYR HE2 H 1 6.79 0.04 . 1 . . . . 39 TYR HE2 . 6729 1 229 . 1 1 40 40 CYS H H 1 9.20 0.04 . 1 . . . . 40 CYS H . 6729 1 230 . 1 1 40 40 CYS HA H 1 5.04 0.04 . 1 . . . . 40 CYS HA . 6729 1 231 . 1 1 40 40 CYS HB2 H 1 2.34 0.04 . 1 . . . . 40 CYS HB2 . 6729 1 232 . 1 1 40 40 CYS HB3 H 1 3.42 0.04 . 1 . . . . 40 CYS HB3 . 6729 1 233 . 1 1 41 41 ASN H H 1 8.52 0.04 . 1 . . . . 41 ASN H . 6729 1 234 . 1 1 41 41 ASN HA H 1 4.46 0.04 . 1 . . . . 41 ASN HA . 6729 1 235 . 1 1 41 41 ASN HB2 H 1 2.38 0.04 . 1 . . . . 41 ASN HB2 . 6729 1 236 . 1 1 41 41 ASN HB3 H 1 2.74 0.04 . 1 . . . . 41 ASN HB3 . 6729 1 stop_ save_