data_5268 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5268 _Entry.Title ; Structure of the Antimicrobial Peptide Tachystatin A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-01-28 _Entry.Accession_date 2002-01-29 _Entry.Last_release_date 2002-01-28 _Entry.Original_release_date 2002-01-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Naoki Fujitani . . . . 5268 2 S. Kawabata . . . . 5268 3 T. Osaki . . . . 5268 4 Y. Kumaki . . . . 5268 5 M. Demura . . . . 5268 6 K. Nitta . . . . 5268 7 K. Kawano . . . . 5268 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5268 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 297 5268 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 . . 2002-09-11 . original BMRB . 5268 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5268 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22075127 _Citation.DOI . _Citation.PubMed_ID 11959852 _Citation.Full_citation . _Citation.Title ; Structure of the Antimicrobial Peptide Tachystatin A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 277 _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 23651 _Citation.Page_last 23657 _Citation.Year 2002 _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 Naoki Fujitani . . . . 5268 1 2 Shun-ichiro Kawabata . . . . 5268 1 3 Tsukasa Osaki . . . . 5268 1 4 Yasuhiro Kumaki . . . . 5268 1 5 Makoto Demura . . . . 5268 1 6 Katsutoshi Nitta . . . . 5268 1 7 Keiichi Kawano . . . . 5268 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_tachystatin_A _Assembly.Sf_category assembly _Assembly.Sf_framecode system_tachystatin_A _Assembly.Entry_ID 5268 _Assembly.ID 1 _Assembly.Name 'tachystatin A' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5268 1 stop_ 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 'tachystatin A' 1 $tachystatin_A . . . native . . . . . 5268 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_asym_ID_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_asym_ID_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 CYS 4 4 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 5268 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 5268 1 3 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 5268 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 PDB 1CIX . . . . . . 5268 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'tachystatin A' abbreviation 5268 1 'tachystatin A' system 5268 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tachystatin_A _Entity.Sf_category entity _Entity.Sf_framecode tachystatin_A _Entity.Entry_ID 5268 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'tachystatin A' _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 ; YSRCQLQGFNCVVRSYGLPT IPCCRGLTCRSYFPGSTYGR CQRY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 5055.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 1CIX . 'Three-Dimensional Structure Of Antimicrobial Peptide Tachystatin A Isolated From Horseshoe Crab' . . . . . 97.73 44 100.00 100.00 6.51e-16 . . . . 5268 1 2 no DBJ BAA85250 . 'tachystatin A2 [Tachypleus tridentatus]' . . . . . 100.00 67 100.00 100.00 3.31e-17 . . . . 5268 1 3 no SWISS-PROT Q9U8X3 . 'Tachystatin-A2 precursor' . . . . . 100.00 67 100.00 100.00 3.31e-17 . . . . 5268 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'tachystatin A' abbreviation 5268 1 'tachystatin A' common 5268 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 . TYR . 5268 1 2 . SER . 5268 1 3 . ARG . 5268 1 4 . CYS . 5268 1 5 . GLN . 5268 1 6 . LEU . 5268 1 7 . GLN . 5268 1 8 . GLY . 5268 1 9 . PHE . 5268 1 10 . ASN . 5268 1 11 . CYS . 5268 1 12 . VAL . 5268 1 13 . VAL . 5268 1 14 . ARG . 5268 1 15 . SER . 5268 1 16 . TYR . 5268 1 17 . GLY . 5268 1 18 . LEU . 5268 1 19 . PRO . 5268 1 20 . THR . 5268 1 21 . ILE . 5268 1 22 . PRO . 5268 1 23 . CYS . 5268 1 24 . CYS . 5268 1 25 . ARG . 5268 1 26 . GLY . 5268 1 27 . LEU . 5268 1 28 . THR . 5268 1 29 . CYS . 5268 1 30 . ARG . 5268 1 31 . SER . 5268 1 32 . TYR . 5268 1 33 . PHE . 5268 1 34 . PRO . 5268 1 35 . GLY . 5268 1 36 . SER . 5268 1 37 . THR . 5268 1 38 . TYR . 5268 1 39 . GLY . 5268 1 40 . ARG . 5268 1 41 . CYS . 5268 1 42 . GLN . 5268 1 43 . ARG . 5268 1 44 . TYR . 5268 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 . TYR 1 1 5268 1 . SER 2 2 5268 1 . ARG 3 3 5268 1 . CYS 4 4 5268 1 . GLN 5 5 5268 1 . LEU 6 6 5268 1 . GLN 7 7 5268 1 . GLY 8 8 5268 1 . PHE 9 9 5268 1 . ASN 10 10 5268 1 . CYS 11 11 5268 1 . VAL 12 12 5268 1 . VAL 13 13 5268 1 . ARG 14 14 5268 1 . SER 15 15 5268 1 . TYR 16 16 5268 1 . GLY 17 17 5268 1 . LEU 18 18 5268 1 . PRO 19 19 5268 1 . THR 20 20 5268 1 . ILE 21 21 5268 1 . PRO 22 22 5268 1 . CYS 23 23 5268 1 . CYS 24 24 5268 1 . ARG 25 25 5268 1 . GLY 26 26 5268 1 . LEU 27 27 5268 1 . THR 28 28 5268 1 . CYS 29 29 5268 1 . ARG 30 30 5268 1 . SER 31 31 5268 1 . TYR 32 32 5268 1 . PHE 33 33 5268 1 . PRO 34 34 5268 1 . GLY 35 35 5268 1 . SER 36 36 5268 1 . THR 37 37 5268 1 . TYR 38 38 5268 1 . GLY 39 39 5268 1 . ARG 40 40 5268 1 . CYS 41 41 5268 1 . GLN 42 42 5268 1 . ARG 43 43 5268 1 . TYR 44 44 5268 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 5268 _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 $tachystatin_A . 6853 . . 'Tachypleus tridentatus' 'Japanese horseshoe crab' . . Eukaryota Metazoa Tachypleus tridentatus . . . hemocyte . . . . . . . . 'Small garanular cell in the granular cell of hemocyte.' 5268 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 5268 _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 $tachystatin_A . 'purified from the natural source' . . . . . . . . . . . . . . . . 5268 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5268 _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 'tachystatin A' . . . 1 $tachystatin_A . . 2.0 . . mM . . . . 5268 1 stop_ save_ ####################### # Sample conditions # ####################### save_exp_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode exp_cond_1 _Sample_condition_list.Entry_ID 5268 _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 pH* 3.0 0.5 n/a 5268 1 temperature 293 1 K 5268 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5268 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5268 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model Alpha _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5268 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model Alpha _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5268 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5268 _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 NMR_spectrometer_1 JEOL Alpha . 500 . . . 5268 1 2 NMR_spectrometer_2 JEOL Alpha . 600 . . . 5268 1 3 NMR_spectrometer_3 Bruker DMX . 500 . . . 5268 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 5268 _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 DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5268 1 2 '2D 1H-1H E-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5268 1 3 '2D 1H-1H HOHAHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5268 1 4 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5268 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5268 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5268 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_cs1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cs1 _Assigned_chem_shift_list.Entry_ID 5268 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $exp_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 DQF-COSY' 1 $sample_1 . 5268 1 2 '2D 1H-1H E-COSY' 1 $sample_1 . 5268 1 3 '2D 1H-1H HOHAHA' 1 $sample_1 . 5268 1 4 '2D 1H-1H NOESY' 1 $sample_1 . 5268 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 TYR HA H 1 4.20 0.02 . 1 . . . . . . . . . 5268 1 2 . 1 1 1 1 TYR HB2 H 1 3.05 0.02 . 1 . . . . . . . . . 5268 1 3 . 1 1 1 1 TYR HB3 H 1 3.05 0.02 . 1 . . . . . . . . . 5268 1 4 . 1 1 1 1 TYR HD1 H 1 7.04 0.02 . 1 . . . . . . . . . 5268 1 5 . 1 1 1 1 TYR HD2 H 1 7.04 0.02 . 1 . . . . . . . . . 5268 1 6 . 1 1 1 1 TYR HE1 H 1 6.75 0.02 . 1 . . . . . . . . . 5268 1 7 . 1 1 1 1 TYR HE2 H 1 6.75 0.02 . 1 . . . . . . . . . 5268 1 8 . 1 1 2 2 SER H H 1 8.49 0.02 . 1 . . . . . . . . . 5268 1 9 . 1 1 2 2 SER HA H 1 4.41 0.02 . 1 . . . . . . . . . 5268 1 10 . 1 1 2 2 SER HB2 H 1 3.74 0.02 . 2 . . . . . . . . . 5268 1 11 . 1 1 2 2 SER HB3 H 1 3.70 0.02 . 2 . . . . . . . . . 5268 1 12 . 1 1 3 3 ARG H H 1 8.26 0.02 . 1 . . . . . . . . . 5268 1 13 . 1 1 3 3 ARG HA H 1 4.29 0.02 . 1 . . . . . . . . . 5268 1 14 . 1 1 3 3 ARG HB2 H 1 1.76 0.02 . 2 . . . . . . . . . 5268 1 15 . 1 1 3 3 ARG HB3 H 1 1.69 0.02 . 2 . . . . . . . . . 5268 1 16 . 1 1 3 3 ARG HG2 H 1 1.54 0.02 . 1 . . . . . . . . . 5268 1 17 . 1 1 3 3 ARG HG3 H 1 1.54 0.02 . 1 . . . . . . . . . 5268 1 18 . 1 1 3 3 ARG HD2 H 1 3.06 0.02 . 1 . . . . . . . . . 5268 1 19 . 1 1 3 3 ARG HD3 H 1 3.06 0.02 . 1 . . . . . . . . . 5268 1 20 . 1 1 3 3 ARG HE H 1 7.13 0.02 . 1 . . . . . . . . . 5268 1 21 . 1 1 4 4 CYS H H 1 7.97 0.02 . 1 . . . . . . . . . 5268 1 22 . 1 1 4 4 CYS HA H 1 4.91 0.02 . 1 . . . . . . . . . 5268 1 23 . 1 1 4 4 CYS HB2 H 1 2.93 0.02 . 1 . . . . . . . . . 5268 1 24 . 1 1 4 4 CYS HB3 H 1 2.74 0.02 . 1 . . . . . . . . . 5268 1 25 . 1 1 5 5 GLN H H 1 9.14 0.02 . 1 . . . . . . . . . 5268 1 26 . 1 1 5 5 GLN HA H 1 4.56 0.02 . 1 . . . . . . . . . 5268 1 27 . 1 1 5 5 GLN HB2 H 1 2.01 0.02 . 2 . . . . . . . . . 5268 1 28 . 1 1 5 5 GLN HB3 H 1 1.94 0.02 . 2 . . . . . . . . . 5268 1 29 . 1 1 5 5 GLN HG2 H 1 2.46 0.02 . 1 . . . . . . . . . 5268 1 30 . 1 1 5 5 GLN HG3 H 1 2.46 0.02 . 1 . . . . . . . . . 5268 1 31 . 1 1 5 5 GLN HE21 H 1 8.03 0.02 . 1 . . . . . . . . . 5268 1 32 . 1 1 5 5 GLN HE22 H 1 6.88 0.02 . 1 . . . . . . . . . 5268 1 33 . 1 1 6 6 LEU H H 1 6.97 0.02 . 1 . . . . . . . . . 5268 1 34 . 1 1 6 6 LEU HA H 1 3.88 0.02 . 1 . . . . . . . . . 5268 1 35 . 1 1 6 6 LEU HB2 H 1 1.45 0.02 . 1 . . . . . . . . . 5268 1 36 . 1 1 6 6 LEU HB3 H 1 1.45 0.02 . 1 . . . . . . . . . 5268 1 37 . 1 1 6 6 LEU HG H 1 1.05 0.02 . 1 . . . . . . . . . 5268 1 38 . 1 1 6 6 LEU HD11 H 1 0.74 0.02 . 1 . . . . . . . . . 5268 1 39 . 1 1 6 6 LEU HD12 H 1 0.74 0.02 . 1 . . . . . . . . . 5268 1 40 . 1 1 6 6 LEU HD13 H 1 0.74 0.02 . 1 . . . . . . . . . 5268 1 41 . 1 1 6 6 LEU HD21 H 1 0.74 0.02 . 1 . . . . . . . . . 5268 1 42 . 1 1 6 6 LEU HD22 H 1 0.74 0.02 . 1 . . . . . . . . . 5268 1 43 . 1 1 6 6 LEU HD23 H 1 0.74 0.02 . 1 . . . . . . . . . 5268 1 44 . 1 1 7 7 GLN H H 1 8.14 0.02 . 1 . . . . . . . . . 5268 1 45 . 1 1 7 7 GLN HA H 1 3.56 0.02 . 1 . . . . . . . . . 5268 1 46 . 1 1 7 7 GLN HB2 H 1 1.93 0.02 . 2 . . . . . . . . . 5268 1 47 . 1 1 7 7 GLN HB3 H 1 1.87 0.02 . 2 . . . . . . . . . 5268 1 48 . 1 1 7 7 GLN HG2 H 1 2.34 0.02 . 2 . . . . . . . . . 5268 1 49 . 1 1 7 7 GLN HG3 H 1 2.23 0.02 . 2 . . . . . . . . . 5268 1 50 . 1 1 7 7 GLN HE21 H 1 7.51 0.02 . 1 . . . . . . . . . 5268 1 51 . 1 1 7 7 GLN HE22 H 1 6.86 0.02 . 1 . . . . . . . . . 5268 1 52 . 1 1 8 8 GLY H H 1 9.55 0.02 . 1 . . . . . . . . . 5268 1 53 . 1 1 8 8 GLY HA2 H 1 4.25 0.02 . 2 . . . . . . . . . 5268 1 54 . 1 1 8 8 GLY HA3 H 1 3.44 0.02 . 2 . . . . . . . . . 5268 1 55 . 1 1 9 9 PHE H H 1 7.97 0.02 . 1 . . . . . . . . . 5268 1 56 . 1 1 9 9 PHE HA H 1 3.56 0.02 . 1 . . . . . . . . . 5268 1 57 . 1 1 9 9 PHE HB2 H 1 1.87 0.02 . 2 . . . . . . . . . 5268 1 58 . 1 1 9 9 PHE HB3 H 1 1.93 0.02 . 2 . . . . . . . . . 5268 1 59 . 1 1 9 9 PHE HD1 H 1 2.46 0.02 . 1 . . . . . . . . . 5268 1 60 . 1 1 9 9 PHE HD2 H 1 2.46 0.02 . 1 . . . . . . . . . 5268 1 61 . 1 1 9 9 PHE HE1 H 1 7.34 0.02 . 1 . . . . . . . . . 5268 1 62 . 1 1 9 9 PHE HE2 H 1 7.34 0.02 . 1 . . . . . . . . . 5268 1 63 . 1 1 9 9 PHE HZ H 1 7.31 0.02 . 1 . . . . . . . . . 5268 1 64 . 1 1 10 10 ASN H H 1 8.59 0.02 . 1 . . . . . . . . . 5268 1 65 . 1 1 10 10 ASN HA H 1 5.19 0.02 . 1 . . . . . . . . . 5268 1 66 . 1 1 10 10 ASN HB2 H 1 2.75 0.02 . 1 . . . . . . . . . 5268 1 67 . 1 1 10 10 ASN HB3 H 1 2.75 0.02 . 1 . . . . . . . . . 5268 1 68 . 1 1 10 10 ASN HD21 H 1 6.50 0.02 . 1 . . . . . . . . . 5268 1 69 . 1 1 10 10 ASN HD22 H 1 7.56 0.02 . 1 . . . . . . . . . 5268 1 70 . 1 1 11 11 CYS H H 1 8.59 0.02 . 1 . . . . . . . . . 5268 1 71 . 1 1 11 11 CYS HA H 1 5.01 0.02 . 1 . . . . . . . . . 5268 1 72 . 1 1 11 11 CYS HB2 H 1 2.94 0.02 . 1 . . . . . . . . . 5268 1 73 . 1 1 11 11 CYS HB3 H 1 3.17 0.02 . 1 . . . . . . . . . 5268 1 74 . 1 1 12 12 VAL H H 1 8.70 0.02 . 1 . . . . . . . . . 5268 1 75 . 1 1 12 12 VAL HA H 1 4.11 0.02 . 1 . . . . . . . . . 5268 1 76 . 1 1 12 12 VAL HB H 1 1.81 0.02 . 1 . . . . . . . . . 5268 1 77 . 1 1 12 12 VAL HG11 H 1 0.65 0.02 . 1 . . . . . . . . . 5268 1 78 . 1 1 12 12 VAL HG12 H 1 0.65 0.02 . 1 . . . . . . . . . 5268 1 79 . 1 1 12 12 VAL HG13 H 1 0.65 0.02 . 1 . . . . . . . . . 5268 1 80 . 1 1 12 12 VAL HG21 H 1 0.91 0.02 . 1 . . . . . . . . . 5268 1 81 . 1 1 12 12 VAL HG22 H 1 0.91 0.02 . 1 . . . . . . . . . 5268 1 82 . 1 1 12 12 VAL HG23 H 1 0.91 0.02 . 1 . . . . . . . . . 5268 1 83 . 1 1 13 13 VAL H H 1 8.29 0.02 . 1 . . . . . . . . . 5268 1 84 . 1 1 13 13 VAL HA H 1 3.41 0.02 . 1 . . . . . . . . . 5268 1 85 . 1 1 13 13 VAL HB H 1 1.68 0.02 . 1 . . . . . . . . . 5268 1 86 . 1 1 13 13 VAL HG11 H 1 0.50 0.02 . 2 . . . . . . . . . 5268 1 87 . 1 1 13 13 VAL HG12 H 1 0.50 0.02 . 2 . . . . . . . . . 5268 1 88 . 1 1 13 13 VAL HG13 H 1 0.50 0.02 . 2 . . . . . . . . . 5268 1 89 . 1 1 13 13 VAL HG21 H 1 0.75 0.02 . 2 . . . . . . . . . 5268 1 90 . 1 1 13 13 VAL HG22 H 1 0.75 0.02 . 2 . . . . . . . . . 5268 1 91 . 1 1 13 13 VAL HG23 H 1 0.75 0.02 . 2 . . . . . . . . . 5268 1 92 . 1 1 14 14 ARG H H 1 7.71 0.02 . 1 . . . . . . . . . 5268 1 93 . 1 1 14 14 ARG HA H 1 4.32 0.02 . 1 . . . . . . . . . 5268 1 94 . 1 1 14 14 ARG HB2 H 1 1.41 0.02 . 2 . . . . . . . . . 5268 1 95 . 1 1 14 14 ARG HB3 H 1 1.48 0.02 . 2 . . . . . . . . . 5268 1 96 . 1 1 14 14 ARG HG2 H 1 1.24 0.02 . 1 . . . . . . . . . 5268 1 97 . 1 1 14 14 ARG HG3 H 1 1.24 0.02 . 1 . . . . . . . . . 5268 1 98 . 1 1 14 14 ARG HD2 H 1 2.96 0.02 . 1 . . . . . . . . . 5268 1 99 . 1 1 14 14 ARG HD3 H 1 2.96 0.02 . 1 . . . . . . . . . 5268 1 100 . 1 1 14 14 ARG HE H 1 6.94 0.02 . 1 . . . . . . . . . 5268 1 101 . 1 1 15 15 SER H H 1 8.22 0.02 . 1 . . . . . . . . . 5268 1 102 . 1 1 15 15 SER HA H 1 4.16 0.02 . 1 . . . . . . . . . 5268 1 103 . 1 1 15 15 SER HB2 H 1 3.61 0.02 . 2 . . . . . . . . . 5268 1 104 . 1 1 15 15 SER HB3 H 1 3.89 0.02 . 2 . . . . . . . . . 5268 1 105 . 1 1 16 16 TYR H H 1 8.32 0.02 . 1 . . . . . . . . . 5268 1 106 . 1 1 16 16 TYR HA H 1 4.32 0.02 . 1 . . . . . . . . . 5268 1 107 . 1 1 16 16 TYR HB2 H 1 2.93 0.02 . 2 . . . . . . . . . 5268 1 108 . 1 1 16 16 TYR HB3 H 1 3.04 0.02 . 2 . . . . . . . . . 5268 1 109 . 1 1 16 16 TYR HD1 H 1 6.98 0.02 . 1 . . . . . . . . . 5268 1 110 . 1 1 16 16 TYR HD2 H 1 6.98 0.02 . 1 . . . . . . . . . 5268 1 111 . 1 1 16 16 TYR HE1 H 1 6.89 0.02 . 1 . . . . . . . . . 5268 1 112 . 1 1 16 16 TYR HE2 H 1 6.89 0.02 . 1 . . . . . . . . . 5268 1 113 . 1 1 17 17 GLY H H 1 8.20 0.02 . 1 . . . . . . . . . 5268 1 114 . 1 1 17 17 GLY HA2 H 1 3.58 0.02 . 2 . . . . . . . . . 5268 1 115 . 1 1 17 17 GLY HA3 H 1 4.02 0.02 . 2 . . . . . . . . . 5268 1 116 . 1 1 18 18 LEU H H 1 7.63 0.02 . 1 . . . . . . . . . 5268 1 117 . 1 1 18 18 LEU HA H 1 4.60 0.02 . 1 . . . . . . . . . 5268 1 118 . 1 1 18 18 LEU HB2 H 1 1.59 0.02 . 1 . . . . . . . . . 5268 1 119 . 1 1 18 18 LEU HB3 H 1 1.59 0.02 . 1 . . . . . . . . . 5268 1 120 . 1 1 18 18 LEU HG H 1 1.46 0.02 . 1 . . . . . . . . . 5268 1 121 . 1 1 18 18 LEU HD11 H 1 0.85 0.02 . 2 . . . . . . . . . 5268 1 122 . 1 1 18 18 LEU HD12 H 1 0.85 0.02 . 2 . . . . . . . . . 5268 1 123 . 1 1 18 18 LEU HD13 H 1 0.85 0.02 . 2 . . . . . . . . . 5268 1 124 . 1 1 18 18 LEU HD21 H 1 0.88 0.02 . 2 . . . . . . . . . 5268 1 125 . 1 1 18 18 LEU HD22 H 1 0.88 0.02 . 2 . . . . . . . . . 5268 1 126 . 1 1 18 18 LEU HD23 H 1 0.88 0.02 . 2 . . . . . . . . . 5268 1 127 . 1 1 19 19 PRO HA H 1 4.40 0.02 . 1 . . . . . . . . . 5268 1 128 . 1 1 19 19 PRO HB2 H 1 2.19 0.02 . 2 . . . . . . . . . 5268 1 129 . 1 1 19 19 PRO HB3 H 1 1.97 0.02 . 2 . . . . . . . . . 5268 1 130 . 1 1 19 19 PRO HG2 H 1 1.80 0.02 . 1 . . . . . . . . . 5268 1 131 . 1 1 19 19 PRO HG3 H 1 1.80 0.02 . 1 . . . . . . . . . 5268 1 132 . 1 1 19 19 PRO HD2 H 1 3.54 0.02 . 2 . . . . . . . . . 5268 1 133 . 1 1 19 19 PRO HD3 H 1 3.77 0.02 . 2 . . . . . . . . . 5268 1 134 . 1 1 20 20 THR H H 1 8.08 0.02 . 1 . . . . . . . . . 5268 1 135 . 1 1 20 20 THR HA H 1 4.43 0.02 . 1 . . . . . . . . . 5268 1 136 . 1 1 20 20 THR HB H 1 4.03 0.02 . 1 . . . . . . . . . 5268 1 137 . 1 1 20 20 THR HG21 H 1 1.01 0.02 . 1 . . . . . . . . . 5268 1 138 . 1 1 20 20 THR HG22 H 1 1.01 0.02 . 1 . . . . . . . . . 5268 1 139 . 1 1 20 20 THR HG23 H 1 1.01 0.02 . 1 . . . . . . . . . 5268 1 140 . 1 1 21 21 ILE H H 1 8.16 0.02 . 1 . . . . . . . . . 5268 1 141 . 1 1 21 21 ILE HA H 1 4.38 0.02 . 1 . . . . . . . . . 5268 1 142 . 1 1 21 21 ILE HB H 1 1.72 0.02 . 1 . . . . . . . . . 5268 1 143 . 1 1 21 21 ILE HD11 H 1 0.68 0.02 . 1 . . . . . . . . . 5268 1 144 . 1 1 21 21 ILE HD12 H 1 0.68 0.02 . 1 . . . . . . . . . 5268 1 145 . 1 1 21 21 ILE HD13 H 1 0.68 0.02 . 1 . . . . . . . . . 5268 1 146 . 1 1 21 21 ILE HG12 H 1 1.08 0.02 . 2 . . . . . . . . . 5268 1 147 . 1 1 21 21 ILE HG13 H 1 1.45 0.02 . 2 . . . . . . . . . 5268 1 148 . 1 1 21 21 ILE HG21 H 1 0.80 0.02 . 1 . . . . . . . . . 5268 1 149 . 1 1 21 21 ILE HG22 H 1 0.80 0.02 . 1 . . . . . . . . . 5268 1 150 . 1 1 21 21 ILE HG23 H 1 0.80 0.02 . 1 . . . . . . . . . 5268 1 151 . 1 1 22 22 PRO HA H 1 4.06 0.02 . 1 . . . . . . . . . 5268 1 152 . 1 1 22 22 PRO HB2 H 1 1.72 0.02 . 2 . . . . . . . . . 5268 1 153 . 1 1 22 22 PRO HB3 H 1 2.14 0.02 . 2 . . . . . . . . . 5268 1 154 . 1 1 22 22 PRO HG2 H 1 1.45 0.02 . 2 . . . . . . . . . 5268 1 155 . 1 1 22 22 PRO HG3 H 1 1.58 0.02 . 2 . . . . . . . . . 5268 1 156 . 1 1 22 22 PRO HD2 H 1 3.53 0.02 . 2 . . . . . . . . . 5268 1 157 . 1 1 22 22 PRO HD3 H 1 3.78 0.02 . 2 . . . . . . . . . 5268 1 158 . 1 1 23 23 CYS H H 1 8.87 0.02 . 1 . . . . . . . . . 5268 1 159 . 1 1 23 23 CYS HA H 1 4.84 0.02 . 1 . . . . . . . . . 5268 1 160 . 1 1 23 23 CYS HB2 H 1 2.41 0.02 . 1 . . . . . . . . . 5268 1 161 . 1 1 23 23 CYS HB3 H 1 2.93 0.02 . 1 . . . . . . . . . 5268 1 162 . 1 1 24 24 CYS H H 1 9.23 0.02 . 1 . . . . . . . . . 5268 1 163 . 1 1 24 24 CYS HA H 1 4.36 0.02 . 1 . . . . . . . . . 5268 1 164 . 1 1 24 24 CYS HB2 H 1 2.45 0.02 . 1 . . . . . . . . . 5268 1 165 . 1 1 24 24 CYS HB3 H 1 3.30 0.02 . 1 . . . . . . . . . 5268 1 166 . 1 1 25 25 ARG H H 1 8.07 0.02 . 1 . . . . . . . . . 5268 1 167 . 1 1 25 25 ARG HA H 1 4.01 0.02 . 1 . . . . . . . . . 5268 1 168 . 1 1 25 25 ARG HB2 H 1 1.64 0.02 . 2 . . . . . . . . . 5268 1 169 . 1 1 25 25 ARG HB3 H 1 1.77 0.02 . 2 . . . . . . . . . 5268 1 170 . 1 1 25 25 ARG HG2 H 1 1.54 0.02 . 1 . . . . . . . . . 5268 1 171 . 1 1 25 25 ARG HG3 H 1 1.54 0.02 . 1 . . . . . . . . . 5268 1 172 . 1 1 25 25 ARG HD2 H 1 3.14 0.02 . 1 . . . . . . . . . 5268 1 173 . 1 1 25 25 ARG HD3 H 1 3.14 0.02 . 1 . . . . . . . . . 5268 1 174 . 1 1 25 25 ARG HE H 1 7.12 0.02 . 1 . . . . . . . . . 5268 1 175 . 1 1 26 26 GLY H H 1 8.84 0.02 . 1 . . . . . . . . . 5268 1 176 . 1 1 26 26 GLY HA2 H 1 3.53 0.02 . 2 . . . . . . . . . 5268 1 177 . 1 1 26 26 GLY HA3 H 1 4.16 0.02 . 2 . . . . . . . . . 5268 1 178 . 1 1 27 27 LEU H H 1 7.87 0.02 . 1 . . . . . . . . . 5268 1 179 . 1 1 27 27 LEU HA H 1 4.90 0.02 . 1 . . . . . . . . . 5268 1 180 . 1 1 27 27 LEU HB2 H 1 1.26 0.02 . 2 . . . . . . . . . 5268 1 181 . 1 1 27 27 LEU HB3 H 1 2.09 0.02 . 2 . . . . . . . . . 5268 1 182 . 1 1 27 27 LEU HG H 1 0.91 0.02 . 1 . . . . . . . . . 5268 1 183 . 1 1 27 27 LEU HD11 H 1 0.52 0.02 . 2 . . . . . . . . . 5268 1 184 . 1 1 27 27 LEU HD12 H 1 0.52 0.02 . 2 . . . . . . . . . 5268 1 185 . 1 1 27 27 LEU HD13 H 1 0.52 0.02 . 2 . . . . . . . . . 5268 1 186 . 1 1 27 27 LEU HD21 H 1 0.70 0.02 . 2 . . . . . . . . . 5268 1 187 . 1 1 27 27 LEU HD22 H 1 0.70 0.02 . 2 . . . . . . . . . 5268 1 188 . 1 1 27 27 LEU HD23 H 1 0.70 0.02 . 2 . . . . . . . . . 5268 1 189 . 1 1 28 28 THR H H 1 9.13 0.02 . 1 . . . . . . . . . 5268 1 190 . 1 1 28 28 THR HA H 1 4.42 0.02 . 1 . . . . . . . . . 5268 1 191 . 1 1 28 28 THR HB H 1 3.58 0.02 . 1 . . . . . . . . . 5268 1 192 . 1 1 28 28 THR HG21 H 1 0.88 0.02 . 1 . . . . . . . . . 5268 1 193 . 1 1 28 28 THR HG22 H 1 0.88 0.02 . 1 . . . . . . . . . 5268 1 194 . 1 1 28 28 THR HG23 H 1 0.88 0.02 . 1 . . . . . . . . . 5268 1 195 . 1 1 29 29 CYS H H 1 8.77 0.02 . 1 . . . . . . . . . 5268 1 196 . 1 1 29 29 CYS HA H 1 4.41 0.02 . 1 . . . . . . . . . 5268 1 197 . 1 1 29 29 CYS HB2 H 1 2.81 0.02 . 1 . . . . . . . . . 5268 1 198 . 1 1 29 29 CYS HB3 H 1 2.86 0.02 . 1 . . . . . . . . . 5268 1 199 . 1 1 30 30 ARG H H 1 8.34 0.02 . 1 . . . . . . . . . 5268 1 200 . 1 1 30 30 ARG HA H 1 4.47 0.02 . 1 . . . . . . . . . 5268 1 201 . 1 1 30 30 ARG HB2 H 1 1.60 0.02 . 2 . . . . . . . . . 5268 1 202 . 1 1 30 30 ARG HB3 H 1 1.74 0.02 . 2 . . . . . . . . . 5268 1 203 . 1 1 30 30 ARG HG2 H 1 1.48 0.02 . 1 . . . . . . . . . 5268 1 204 . 1 1 30 30 ARG HG3 H 1 1.48 0.02 . 1 . . . . . . . . . 5268 1 205 . 1 1 30 30 ARG HD2 H 1 3.01 0.02 . 1 . . . . . . . . . 5268 1 206 . 1 1 30 30 ARG HD3 H 1 3.01 0.02 . 1 . . . . . . . . . 5268 1 207 . 1 1 30 30 ARG HE H 1 7.26 0.02 . 1 . . . . . . . . . 5268 1 208 . 1 1 31 31 SER H H 1 8.64 0.02 . 1 . . . . . . . . . 5268 1 209 . 1 1 31 31 SER HA H 1 3.95 0.02 . 1 . . . . . . . . . 5268 1 210 . 1 1 31 31 SER HB2 H 1 3.71 0.02 . 1 . . . . . . . . . 5268 1 211 . 1 1 31 31 SER HB3 H 1 3.71 0.02 . 1 . . . . . . . . . 5268 1 212 . 1 1 32 32 TYR H H 1 7.90 0.02 . 1 . . . . . . . . . 5268 1 213 . 1 1 32 32 TYR HA H 1 4.26 0.02 . 1 . . . . . . . . . 5268 1 214 . 1 1 32 32 TYR HB2 H 1 2.60 0.02 . 2 . . . . . . . . . 5268 1 215 . 1 1 32 32 TYR HB3 H 1 3.17 0.02 . 2 . . . . . . . . . 5268 1 216 . 1 1 32 32 TYR HD1 H 1 7.02 0.02 . 1 . . . . . . . . . 5268 1 217 . 1 1 32 32 TYR HD2 H 1 7.02 0.02 . 1 . . . . . . . . . 5268 1 218 . 1 1 32 32 TYR HE1 H 1 6.67 0.02 . 1 . . . . . . . . . 5268 1 219 . 1 1 32 32 TYR HE2 H 1 6.67 0.02 . 1 . . . . . . . . . 5268 1 220 . 1 1 33 33 PHE H H 1 7.45 0.02 . 1 . . . . . . . . . 5268 1 221 . 1 1 33 33 PHE HA H 1 4.88 0.02 . 1 . . . . . . . . . 5268 1 222 . 1 1 33 33 PHE HB2 H 1 3.06 0.02 . 2 . . . . . . . . . 5268 1 223 . 1 1 33 33 PHE HB3 H 1 3.23 0.02 . 2 . . . . . . . . . 5268 1 224 . 1 1 33 33 PHE HD1 H 1 7.11 0.02 . 1 . . . . . . . . . 5268 1 225 . 1 1 33 33 PHE HD2 H 1 7.11 0.02 . 1 . . . . . . . . . 5268 1 226 . 1 1 33 33 PHE HE1 H 1 7.28 0.02 . 1 . . . . . . . . . 5268 1 227 . 1 1 33 33 PHE HE2 H 1 7.28 0.02 . 1 . . . . . . . . . 5268 1 228 . 1 1 33 33 PHE HZ H 1 7.04 0.02 . 1 . . . . . . . . . 5268 1 229 . 1 1 34 34 PRO HA H 1 4.28 0.02 . 1 . . . . . . . . . 5268 1 230 . 1 1 34 34 PRO HB2 H 1 2.15 0.02 . 2 . . . . . . . . . 5268 1 231 . 1 1 34 34 PRO HB3 H 1 2.26 0.02 . 2 . . . . . . . . . 5268 1 232 . 1 1 34 34 PRO HG2 H 1 1.93 0.02 . 1 . . . . . . . . . 5268 1 233 . 1 1 34 34 PRO HG3 H 1 1.93 0.02 . 1 . . . . . . . . . 5268 1 234 . 1 1 34 34 PRO HD2 H 1 3.68 0.02 . 2 . . . . . . . . . 5268 1 235 . 1 1 34 34 PRO HD3 H 1 3.86 0.02 . 2 . . . . . . . . . 5268 1 236 . 1 1 35 35 GLY H H 1 8.72 0.02 . 1 . . . . . . . . . 5268 1 237 . 1 1 35 35 GLY HA2 H 1 3.61 0.02 . 2 . . . . . . . . . 5268 1 238 . 1 1 35 35 GLY HA3 H 1 4.19 0.02 . 2 . . . . . . . . . 5268 1 239 . 1 1 36 36 SER H H 1 8.06 0.02 . 1 . . . . . . . . . 5268 1 240 . 1 1 36 36 SER HA H 1 3.96 0.02 . 1 . . . . . . . . . 5268 1 241 . 1 1 36 36 SER HB2 H 1 3.38 0.02 . 1 . . . . . . . . . 5268 1 242 . 1 1 36 36 SER HB3 H 1 3.38 0.02 . 1 . . . . . . . . . 5268 1 243 . 1 1 37 37 THR H H 1 8.56 0.02 . 1 . . . . . . . . . 5268 1 244 . 1 1 37 37 THR HA H 1 3.81 0.02 . 1 . . . . . . . . . 5268 1 245 . 1 1 37 37 THR HB H 1 3.81 0.02 . 1 . . . . . . . . . 5268 1 246 . 1 1 37 37 THR HG21 H 1 0.75 0.02 . 1 . . . . . . . . . 5268 1 247 . 1 1 37 37 THR HG22 H 1 0.75 0.02 . 1 . . . . . . . . . 5268 1 248 . 1 1 37 37 THR HG23 H 1 0.75 0.02 . 1 . . . . . . . . . 5268 1 249 . 1 1 38 38 TYR H H 1 7.94 0.02 . 1 . . . . . . . . . 5268 1 250 . 1 1 38 38 TYR HA H 1 5.11 0.02 . 1 . . . . . . . . . 5268 1 251 . 1 1 38 38 TYR HB2 H 1 2.91 0.02 . 2 . . . . . . . . . 5268 1 252 . 1 1 38 38 TYR HB3 H 1 3.39 0.02 . 2 . . . . . . . . . 5268 1 253 . 1 1 38 38 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . . 5268 1 254 . 1 1 38 38 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . . 5268 1 255 . 1 1 38 38 TYR HE1 H 1 6.77 0.02 . 1 . . . . . . . . . 5268 1 256 . 1 1 38 38 TYR HE2 H 1 6.77 0.02 . 1 . . . . . . . . . 5268 1 257 . 1 1 39 39 GLY H H 1 8.82 0.02 . 1 . . . . . . . . . 5268 1 258 . 1 1 39 39 GLY HA2 H 1 3.21 0.02 . 2 . . . . . . . . . 5268 1 259 . 1 1 39 39 GLY HA3 H 1 3.51 0.02 . 2 . . . . . . . . . 5268 1 260 . 1 1 40 40 ARG H H 1 7.72 0.02 . 1 . . . . . . . . . 5268 1 261 . 1 1 40 40 ARG HA H 1 5.13 0.02 . 1 . . . . . . . . . 5268 1 262 . 1 1 40 40 ARG HB2 H 1 1.47 0.02 . 1 . . . . . . . . . 5268 1 263 . 1 1 40 40 ARG HB3 H 1 1.47 0.02 . 1 . . . . . . . . . 5268 1 264 . 1 1 40 40 ARG HG2 H 1 1.41 0.02 . 1 . . . . . . . . . 5268 1 265 . 1 1 40 40 ARG HG3 H 1 1.41 0.02 . 1 . . . . . . . . . 5268 1 266 . 1 1 40 40 ARG HD2 H 1 2.95 0.02 . 2 . . . . . . . . . 5268 1 267 . 1 1 40 40 ARG HD3 H 1 3.10 0.02 . 2 . . . . . . . . . 5268 1 268 . 1 1 40 40 ARG HE H 1 7.04 0.02 . 1 . . . . . . . . . 5268 1 269 . 1 1 41 41 CYS H H 1 8.41 0.02 . 1 . . . . . . . . . 5268 1 270 . 1 1 41 41 CYS HA H 1 4.87 0.02 . 1 . . . . . . . . . 5268 1 271 . 1 1 41 41 CYS HB2 H 1 2.55 0.02 . 1 . . . . . . . . . 5268 1 272 . 1 1 41 41 CYS HB3 H 1 3.07 0.02 . 1 . . . . . . . . . 5268 1 273 . 1 1 42 42 GLN H H 1 9.40 0.02 . 1 . . . . . . . . . 5268 1 274 . 1 1 42 42 GLN HA H 1 4.94 0.02 . 1 . . . . . . . . . 5268 1 275 . 1 1 42 42 GLN HB2 H 1 1.67 0.02 . 2 . . . . . . . . . 5268 1 276 . 1 1 42 42 GLN HB3 H 1 2.09 0.02 . 2 . . . . . . . . . 5268 1 277 . 1 1 42 42 GLN HG2 H 1 2.25 0.02 . 2 . . . . . . . . . 5268 1 278 . 1 1 42 42 GLN HG3 H 1 2.33 0.02 . 2 . . . . . . . . . 5268 1 279 . 1 1 42 42 GLN HE21 H 1 6.87 0.02 . 2 . . . . . . . . . 5268 1 280 . 1 1 42 42 GLN HE22 H 1 7.24 0.02 . 2 . . . . . . . . . 5268 1 281 . 1 1 43 43 ARG H H 1 8.89 0.02 . 1 . . . . . . . . . 5268 1 282 . 1 1 43 43 ARG HA H 1 4.30 0.02 . 1 . . . . . . . . . 5268 1 283 . 1 1 43 43 ARG HB2 H 1 1.59 0.02 . 2 . . . . . . . . . 5268 1 284 . 1 1 43 43 ARG HB3 H 1 1.75 0.02 . 2 . . . . . . . . . 5268 1 285 . 1 1 43 43 ARG HG2 H 1 1.45 0.02 . 2 . . . . . . . . . 5268 1 286 . 1 1 43 43 ARG HG3 H 1 1.52 0.02 . 2 . . . . . . . . . 5268 1 287 . 1 1 43 43 ARG HD2 H 1 3.09 0.02 . 1 . . . . . . . . . 5268 1 288 . 1 1 43 43 ARG HD3 H 1 3.09 0.02 . 1 . . . . . . . . . 5268 1 289 . 1 1 43 43 ARG HE H 1 7.09 0.02 . 1 . . . . . . . . . 5268 1 290 . 1 1 44 44 TYR H H 1 7.52 0.02 . 1 . . . . . . . . . 5268 1 291 . 1 1 44 44 TYR HA H 1 4.31 0.02 . 1 . . . . . . . . . 5268 1 292 . 1 1 44 44 TYR HB2 H 1 2.86 0.02 . 1 . . . . . . . . . 5268 1 293 . 1 1 44 44 TYR HB3 H 1 2.86 0.02 . 1 . . . . . . . . . 5268 1 294 . 1 1 44 44 TYR HD1 H 1 6.96 0.02 . 1 . . . . . . . . . 5268 1 295 . 1 1 44 44 TYR HD2 H 1 6.96 0.02 . 1 . . . . . . . . . 5268 1 296 . 1 1 44 44 TYR HE1 H 1 6.65 0.02 . 1 . . . . . . . . . 5268 1 297 . 1 1 44 44 TYR HE2 H 1 6.65 0.02 . 1 . . . . . . . . . 5268 1 stop_ save_