data_5848 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5848 _Entry.Title ; Solution structure of S8-SP11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-26 _Entry.Accession_date 2003-06-26 _Entry.Last_release_date 2003-10-06 _Entry.Original_release_date 2003-10-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 M. Mishima . . . 5848 2 S. Takayama . . . 5848 3 K. Sasaki . . . 5848 4 J. Jee . . . 5848 5 C. Kojima . . . 5848 6 A. Isogai . . . 5848 7 M. Shirakawa . . . 5848 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5848 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 282 5848 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 . . 2003-10-06 2003-06-26 original author . 5848 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1UGL 'BMRB Entry Tracking System' 5848 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5848 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22853138 _Citation.DOI . _Citation.PubMed_ID 12835321 _Citation.Full_citation . _Citation.Title 'Structure of the Male Determinant Factor for Brassica Self-incompatibility' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 38 _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 36389 _Citation.Page_last 36395 _Citation.Year 2003 _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 M. Mishima . . . 5848 1 2 S. Takayama . . . 5848 1 3 K. Sasaki . . . 5848 1 4 J. Jee . G. . 5848 1 5 C. Kojima . . . 5848 1 6 A. Isogai . . . 5848 1 7 M. Shirakawa . . . 5848 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID defensin-like 5848 1 'Male Determinant of self-Incompatibility' 5848 1 NMR 5848 1 'SCR, cysteine-rich' 5848 1 SP11 5848 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_S-locus_pollen_protein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_S-locus_pollen_protein _Assembly.Entry_ID 5848 _Assembly.ID 1 _Assembly.Name 'S-locus pollen protein' _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 5848 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 'S-locus pollen protein' 1 $S-locus_pollen_protein . . . native . . . . . 5848 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 CYS 6 6 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . 5848 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 5848 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . 5848 1 4 disulfide single . 1 . 1 CYS 33 33 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . 5848 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'S-locus pollen protein' abbreviation 5848 1 'S-locus pollen protein' system 5848 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S-locus_pollen_protein _Entity.Sf_category entity _Entity.Sf_framecode S-locus_pollen_protein _Entity.Entry_ID 5848 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'S-locus pollen protein' _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 ; NLMKRCTRGFRKLGKCTTLE EEKCKTLYPRGQCTCSDSKM NTHSCDCKSC ; _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 50 _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 . _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 1UGL . "Solution Structure Of S8-Sp11" . . . . . 100.00 50 100.00 100.00 4.76e-26 . . . . 5848 1 2 no DBJ BAA92246 . "S-locus pollen protein [Brassica rapa]" . . . . . 100.00 74 100.00 100.00 8.39e-27 . . . . 5848 1 3 no DBJ BAF91376 . "S locus protein 11 [Brassica rapa]" . . . . . 100.00 74 100.00 100.00 8.39e-27 . . . . 5848 1 4 no GB AAF17505 . "S-locus cysteine-rich protein [Brassica rapa subsp. oleifera]" . . . . . 100.00 74 100.00 100.00 8.39e-27 . . . . 5848 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'S-locus pollen protein' abbreviation 5848 1 'S-locus pollen protein' common 5848 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASN . 5848 1 2 . LEU . 5848 1 3 . MET . 5848 1 4 . LYS . 5848 1 5 . ARG . 5848 1 6 . CYS . 5848 1 7 . THR . 5848 1 8 . ARG . 5848 1 9 . GLY . 5848 1 10 . PHE . 5848 1 11 . ARG . 5848 1 12 . LYS . 5848 1 13 . LEU . 5848 1 14 . GLY . 5848 1 15 . LYS . 5848 1 16 . CYS . 5848 1 17 . THR . 5848 1 18 . THR . 5848 1 19 . LEU . 5848 1 20 . GLU . 5848 1 21 . GLU . 5848 1 22 . GLU . 5848 1 23 . LYS . 5848 1 24 . CYS . 5848 1 25 . LYS . 5848 1 26 . THR . 5848 1 27 . LEU . 5848 1 28 . TYR . 5848 1 29 . PRO . 5848 1 30 . ARG . 5848 1 31 . GLY . 5848 1 32 . GLN . 5848 1 33 . CYS . 5848 1 34 . THR . 5848 1 35 . CYS . 5848 1 36 . SER . 5848 1 37 . ASP . 5848 1 38 . SER . 5848 1 39 . LYS . 5848 1 40 . MET . 5848 1 41 . ASN . 5848 1 42 . THR . 5848 1 43 . HIS . 5848 1 44 . SER . 5848 1 45 . CYS . 5848 1 46 . ASP . 5848 1 47 . CYS . 5848 1 48 . LYS . 5848 1 49 . SER . 5848 1 50 . CYS . 5848 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASN 1 1 5848 1 . LEU 2 2 5848 1 . MET 3 3 5848 1 . LYS 4 4 5848 1 . ARG 5 5 5848 1 . CYS 6 6 5848 1 . THR 7 7 5848 1 . ARG 8 8 5848 1 . GLY 9 9 5848 1 . PHE 10 10 5848 1 . ARG 11 11 5848 1 . LYS 12 12 5848 1 . LEU 13 13 5848 1 . GLY 14 14 5848 1 . LYS 15 15 5848 1 . CYS 16 16 5848 1 . THR 17 17 5848 1 . THR 18 18 5848 1 . LEU 19 19 5848 1 . GLU 20 20 5848 1 . GLU 21 21 5848 1 . GLU 22 22 5848 1 . LYS 23 23 5848 1 . CYS 24 24 5848 1 . LYS 25 25 5848 1 . THR 26 26 5848 1 . LEU 27 27 5848 1 . TYR 28 28 5848 1 . PRO 29 29 5848 1 . ARG 30 30 5848 1 . GLY 31 31 5848 1 . GLN 32 32 5848 1 . CYS 33 33 5848 1 . THR 34 34 5848 1 . CYS 35 35 5848 1 . SER 36 36 5848 1 . ASP 37 37 5848 1 . SER 38 38 5848 1 . LYS 39 39 5848 1 . MET 40 40 5848 1 . ASN 41 41 5848 1 . THR 42 42 5848 1 . HIS 43 43 5848 1 . SER 44 44 5848 1 . CYS 45 45 5848 1 . ASP 46 46 5848 1 . CYS 47 47 5848 1 . LYS 48 48 5848 1 . SER 49 49 5848 1 . CYS 50 50 5848 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 5848 _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 $S-locus_pollen_protein . 3711 . . 'Brassica rapa' 'Brassica rapa' . . Eukaryota Viridiplantae Brassica rapa . . . . . . . . . . . . . . . . . . . . . 5848 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 5848 _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 $S-locus_pollen_protein . 'Chemically synthetic peptides' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5848 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5848 _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 'S-locus pollen protein' . . . 1 $S-locus_pollen_protein . . 0.5 . . mM . . . . 5848 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5848 1 3 KCl . . . . . . . 50 . . mM . . . . 5848 1 4 H2O . . . . . . . 95 . . % . . . . 5848 1 5 D2O . . . . . . . 5 . . % . . . . 5848 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5848 _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 'S-locus pollen protein' . . . 1 $S-locus_pollen_protein . . 0.5 . . mM . . . . 5848 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5848 2 3 KCl . . . . . . . 50 . . mM . . . . 5848 2 4 D2O . . . . . . . 99.8 . . % . . . . 5848 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5848 _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' 500 . mM 5848 1 pH 6.5 . na 5848 1 pressure 1 . atm 5848 1 temperature 303 . K 5848 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5848 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5848 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5848 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5848 _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 Bruker DRX . 800 . . . 5848 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 5848 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5848 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5848 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5848 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5848 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5848 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5848 _NMR_spec_expt.ID 3 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5848 _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 . . . . . . . . . 5848 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5848 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 NOESY' . . . 5848 1 2 '2D TOCSY' . . . 5848 1 3 DQF-COSY . . . 5848 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 4 4 LYS HA H 1 4.327 0.0 . . . . . . . . . . 5848 1 2 . 1 1 4 4 LYS HB3 H 1 1.811 0.0 . . . . . . . . . . 5848 1 3 . 1 1 4 4 LYS HB2 H 1 1.811 0.0 . . . . . . . . . . 5848 1 4 . 1 1 4 4 LYS HD3 H 1 1.695 0.0 . . . . . . . . . . 5848 1 5 . 1 1 4 4 LYS HD2 H 1 1.695 0.0 . . . . . . . . . . 5848 1 6 . 1 1 4 4 LYS HG3 H 1 1.515 0.0 . . . . . . . . . . 5848 1 7 . 1 1 4 4 LYS HG2 H 1 1.515 0.0 . . . . . . . . . . 5848 1 8 . 1 1 4 4 LYS H H 1 8.05 0.0 . . . . . . . . . . 5848 1 9 . 1 1 5 5 ARG HA H 1 4.458 0.0 . . . . . . . . . . 5848 1 10 . 1 1 5 5 ARG HB3 H 1 1.999 0.0 . . . . . . . . . . 5848 1 11 . 1 1 5 5 ARG HB2 H 1 2.059 0.0 . . . . . . . . . . 5848 1 12 . 1 1 5 5 ARG HG3 H 1 1.602 0.0 . . . . . . . . . . 5848 1 13 . 1 1 5 5 ARG HG2 H 1 1.602 0.0 . . . . . . . . . . 5848 1 14 . 1 1 5 5 ARG H H 1 8.346 0.0 . . . . . . . . . . 5848 1 15 . 1 1 6 6 CYS HA H 1 4.86 0.0 . . . . . . . . . . 5848 1 16 . 1 1 6 6 CYS HB3 H 1 3.151 0.0 . . . . . . . . . . 5848 1 17 . 1 1 6 6 CYS HB2 H 1 2.973 0.0 . . . . . . . . . . 5848 1 18 . 1 1 6 6 CYS H H 1 8.628 0.0 . . . . . . . . . . 5848 1 19 . 1 1 7 7 THR HA H 1 4.856 0.0 . . . . . . . . . . 5848 1 20 . 1 1 7 7 THR HB H 1 3.942 0.0 . . . . . . . . . . 5848 1 21 . 1 1 7 7 THR HG21 H 1 1.112 0.0 . . . . . . . . . . 5848 1 22 . 1 1 7 7 THR HG22 H 1 1.112 0.0 . . . . . . . . . . 5848 1 23 . 1 1 7 7 THR HG23 H 1 1.112 0.0 . . . . . . . . . . 5848 1 24 . 1 1 7 7 THR H H 1 8.27 0.0 . . . . . . . . . . 5848 1 25 . 1 1 8 8 ARG HA H 1 4.406 0.0 . . . . . . . . . . 5848 1 26 . 1 1 8 8 ARG HB3 H 1 1.286 0.0 . . . . . . . . . . 5848 1 27 . 1 1 8 8 ARG HB2 H 1 1.286 0.0 . . . . . . . . . . 5848 1 28 . 1 1 8 8 ARG HD3 H 1 2.781 0.0 . . . . . . . . . . 5848 1 29 . 1 1 8 8 ARG HD2 H 1 2.731 0.0 . . . . . . . . . . 5848 1 30 . 1 1 8 8 ARG HG3 H 1 1.203 0.0 . . . . . . . . . . 5848 1 31 . 1 1 8 8 ARG HG2 H 1 1.109 0.0 . . . . . . . . . . 5848 1 32 . 1 1 8 8 ARG H H 1 8.251 0.0 . . . . . . . . . . 5848 1 33 . 1 1 9 9 GLY HA2 H 1 4.08 0.0 . . . . . . . . . . 5848 1 34 . 1 1 9 9 GLY HA3 H 1 3.664 0.0 . . . . . . . . . . 5848 1 35 . 1 1 9 9 GLY H H 1 8.286 0.0 . . . . . . . . . . 5848 1 36 . 1 1 10 10 PHE HA H 1 4.683 0.0 . . . . . . . . . . 5848 1 37 . 1 1 10 10 PHE HB3 H 1 3.182 0.0 . . . . . . . . . . 5848 1 38 . 1 1 10 10 PHE HB2 H 1 2.88 0.0 . . . . . . . . . . 5848 1 39 . 1 1 10 10 PHE HD1 H 1 7.233 0.0 . . . . . . . . . . 5848 1 40 . 1 1 10 10 PHE HD2 H 1 7.233 0.0 . . . . . . . . . . 5848 1 41 . 1 1 10 10 PHE H H 1 7.943 0.0 . . . . . . . . . . 5848 1 42 . 1 1 11 11 ARG HA H 1 4.354 0.0 . . . . . . . . . . 5848 1 43 . 1 1 11 11 ARG HB3 H 1 1.681 0.0 . . . . . . . . . . 5848 1 44 . 1 1 11 11 ARG HB2 H 1 1.63 0.0 . . . . . . . . . . 5848 1 45 . 1 1 11 11 ARG HD3 H 1 3.094 0.0 . . . . . . . . . . 5848 1 46 . 1 1 11 11 ARG HD2 H 1 3.094 0.0 . . . . . . . . . . 5848 1 47 . 1 1 11 11 ARG HG3 H 1 1.546 0.0 . . . . . . . . . . 5848 1 48 . 1 1 11 11 ARG HG2 H 1 1.546 0.0 . . . . . . . . . . 5848 1 49 . 1 1 11 11 ARG H H 1 8.423 0.0 . . . . . . . . . . 5848 1 50 . 1 1 12 12 LYS HA H 1 4.484 0.0 . . . . . . . . . . 5848 1 51 . 1 1 12 12 LYS HB3 H 1 1.62 0.0 . . . . . . . . . . 5848 1 52 . 1 1 12 12 LYS HB2 H 1 1.563 0.0 . . . . . . . . . . 5848 1 53 . 1 1 12 12 LYS HD3 H 1 1.333 0.0 . . . . . . . . . . 5848 1 54 . 1 1 12 12 LYS HD2 H 1 1.318 0.0 . . . . . . . . . . 5848 1 55 . 1 1 12 12 LYS HE3 H 1 2.957 0.0 . . . . . . . . . . 5848 1 56 . 1 1 12 12 LYS HE2 H 1 2.95 0.0 . . . . . . . . . . 5848 1 57 . 1 1 12 12 LYS HG3 H 1 0.525 0.0 . . . . . . . . . . 5848 1 58 . 1 1 12 12 LYS HG2 H 1 0.51 0.0 . . . . . . . . . . 5848 1 59 . 1 1 12 12 LYS H H 1 8.372 0.0 . . . . . . . . . . 5848 1 60 . 1 1 13 13 LEU HA H 1 4.27 0.0 . . . . . . . . . . 5848 1 61 . 1 1 13 13 LEU HB3 H 1 1.689 0.0 . . . . . . . . . . 5848 1 62 . 1 1 13 13 LEU HB2 H 1 1.6 0.0 . . . . . . . . . . 5848 1 63 . 1 1 13 13 LEU HD11 H 1 0.953 0.0 . . . . . . . . . . 5848 1 64 . 1 1 13 13 LEU HD12 H 1 0.953 0.0 . . . . . . . . . . 5848 1 65 . 1 1 13 13 LEU HD13 H 1 0.953 0.0 . . . . . . . . . . 5848 1 66 . 1 1 13 13 LEU HD21 H 1 0.903 0.0 . . . . . . . . . . 5848 1 67 . 1 1 13 13 LEU HD22 H 1 0.903 0.0 . . . . . . . . . . 5848 1 68 . 1 1 13 13 LEU HD23 H 1 0.903 0.0 . . . . . . . . . . 5848 1 69 . 1 1 13 13 LEU HG H 1 1.741 0.0 . . . . . . . . . . 5848 1 70 . 1 1 13 13 LEU H H 1 8.223 0.0 . . . . . . . . . . 5848 1 71 . 1 1 14 14 GLY HA2 H 1 4.46 0.0 . . . . . . . . . . 5848 1 72 . 1 1 14 14 GLY HA3 H 1 3.723 0.0 . . . . . . . . . . 5848 1 73 . 1 1 14 14 GLY H H 1 8.184 0.0 . . . . . . . . . . 5848 1 74 . 1 1 15 15 LYS HA H 1 4.531 0.0 . . . . . . . . . . 5848 1 75 . 1 1 15 15 LYS HB3 H 1 1.887 0.0 . . . . . . . . . . 5848 1 76 . 1 1 15 15 LYS HB2 H 1 1.674 0.0 . . . . . . . . . . 5848 1 77 . 1 1 15 15 LYS HD3 H 1 1.647 0.0 . . . . . . . . . . 5848 1 78 . 1 1 15 15 LYS HD2 H 1 1.647 0.0 . . . . . . . . . . 5848 1 79 . 1 1 15 15 LYS HE3 H 1 2.99 0.0 . . . . . . . . . . 5848 1 80 . 1 1 15 15 LYS HE2 H 1 2.97 0.0 . . . . . . . . . . 5848 1 81 . 1 1 15 15 LYS HG3 H 1 1.41 0.0 . . . . . . . . . . 5848 1 82 . 1 1 15 15 LYS HG2 H 1 1.41 0.0 . . . . . . . . . . 5848 1 83 . 1 1 15 15 LYS H H 1 8.157 0.0 . . . . . . . . . . 5848 1 84 . 1 1 16 16 CYS HB3 H 1 3.029 0.0 . . . . . . . . . . 5848 1 85 . 1 1 16 16 CYS HB2 H 1 2.857 0.0 . . . . . . . . . . 5848 1 86 . 1 1 16 16 CYS H H 1 8.109 0.0 . . . . . . . . . . 5848 1 87 . 1 1 17 17 THR HB H 1 3.549 0.0 . . . . . . . . . . 5848 1 88 . 1 1 17 17 THR HG21 H 1 1.184 0.0 . . . . . . . . . . 5848 1 89 . 1 1 17 17 THR HG22 H 1 1.184 0.0 . . . . . . . . . . 5848 1 90 . 1 1 17 17 THR HG23 H 1 1.184 0.0 . . . . . . . . . . 5848 1 91 . 1 1 17 17 THR H H 1 6.648 0.0 . . . . . . . . . . 5848 1 92 . 1 1 18 18 THR HA H 1 4.633 0.0 . . . . . . . . . . 5848 1 93 . 1 1 18 18 THR HB H 1 4.007 0.0 . . . . . . . . . . 5848 1 94 . 1 1 18 18 THR HG21 H 1 1.289 0.0 . . . . . . . . . . 5848 1 95 . 1 1 18 18 THR HG22 H 1 1.289 0.0 . . . . . . . . . . 5848 1 96 . 1 1 18 18 THR HG23 H 1 1.289 0.0 . . . . . . . . . . 5848 1 97 . 1 1 18 18 THR H H 1 8.81 0.0 . . . . . . . . . . 5848 1 98 . 1 1 19 19 LEU HA H 1 4.156 0.0 . . . . . . . . . . 5848 1 99 . 1 1 19 19 LEU HB3 H 1 1.658 0.0 . . . . . . . . . . 5848 1 100 . 1 1 19 19 LEU HB2 H 1 1.562 0.0 . . . . . . . . . . 5848 1 101 . 1 1 19 19 LEU HD11 H 1 0.921 0.0 . . . . . . . . . . 5848 1 102 . 1 1 19 19 LEU HD12 H 1 0.921 0.0 . . . . . . . . . . 5848 1 103 . 1 1 19 19 LEU HD13 H 1 0.921 0.0 . . . . . . . . . . 5848 1 104 . 1 1 19 19 LEU HD21 H 1 0.865 0.0 . . . . . . . . . . 5848 1 105 . 1 1 19 19 LEU HD22 H 1 0.865 0.0 . . . . . . . . . . 5848 1 106 . 1 1 19 19 LEU HD23 H 1 0.865 0.0 . . . . . . . . . . 5848 1 107 . 1 1 19 19 LEU HG H 1 1.597 0.0 . . . . . . . . . . 5848 1 108 . 1 1 19 19 LEU H H 1 7.767 0.0 . . . . . . . . . . 5848 1 109 . 1 1 20 20 GLU HA H 1 4.129 0.0 . . . . . . . . . . 5848 1 110 . 1 1 20 20 GLU HB3 H 1 2.288 0.0 . . . . . . . . . . 5848 1 111 . 1 1 20 20 GLU HB2 H 1 2.106 0.0 . . . . . . . . . . 5848 1 112 . 1 1 20 20 GLU HG3 H 1 2.141 0.0 . . . . . . . . . . 5848 1 113 . 1 1 20 20 GLU HG2 H 1 1.946 0.0 . . . . . . . . . . 5848 1 114 . 1 1 20 20 GLU H H 1 7.529 0.0 . . . . . . . . . . 5848 1 115 . 1 1 21 21 GLU HA H 1 3.919 0.0 . . . . . . . . . . 5848 1 116 . 1 1 21 21 GLU HB3 H 1 2.342 0.0 . . . . . . . . . . 5848 1 117 . 1 1 21 21 GLU HB2 H 1 2.199 0.0 . . . . . . . . . . 5848 1 118 . 1 1 21 21 GLU HG3 H 1 2.229 0.0 . . . . . . . . . . 5848 1 119 . 1 1 21 21 GLU HG2 H 1 2.218 0.0 . . . . . . . . . . 5848 1 120 . 1 1 21 21 GLU H H 1 8.359 0.0 . . . . . . . . . . 5848 1 121 . 1 1 22 22 GLU HA H 1 4 0.0 . . . . . . . . . . 5848 1 122 . 1 1 22 22 GLU HB3 H 1 2.165 0.0 . . . . . . . . . . 5848 1 123 . 1 1 22 22 GLU HB2 H 1 2.133 0.0 . . . . . . . . . . 5848 1 124 . 1 1 22 22 GLU HG3 H 1 2.385 0.0 . . . . . . . . . . 5848 1 125 . 1 1 22 22 GLU HG2 H 1 2.302 0.0 . . . . . . . . . . 5848 1 126 . 1 1 22 22 GLU H H 1 7.96 0.0 . . . . . . . . . . 5848 1 127 . 1 1 23 23 LYS HA H 1 4 0.0 . . . . . . . . . . 5848 1 128 . 1 1 23 23 LYS HB3 H 1 1.926 0.0 . . . . . . . . . . 5848 1 129 . 1 1 23 23 LYS HB2 H 1 1.846 0.0 . . . . . . . . . . 5848 1 130 . 1 1 23 23 LYS HD3 H 1 1.425 0.0 . . . . . . . . . . 5848 1 131 . 1 1 23 23 LYS HD2 H 1 1.408 0.0 . . . . . . . . . . 5848 1 132 . 1 1 23 23 LYS HE3 H 1 2.888 0.0 . . . . . . . . . . 5848 1 133 . 1 1 23 23 LYS HE2 H 1 2.844 0.0 . . . . . . . . . . 5848 1 134 . 1 1 23 23 LYS HG3 H 1 1.621 0.0 . . . . . . . . . . 5848 1 135 . 1 1 23 23 LYS HG2 H 1 1.556 0.0 . . . . . . . . . . 5848 1 136 . 1 1 23 23 LYS H H 1 8.084 0.0 . . . . . . . . . . 5848 1 137 . 1 1 24 24 CYS HA H 1 4.498 0.0 . . . . . . . . . . 5848 1 138 . 1 1 24 24 CYS HB3 H 1 2.944 0.0 . . . . . . . . . . 5848 1 139 . 1 1 24 24 CYS HB2 H 1 2.625 0.0 . . . . . . . . . . 5848 1 140 . 1 1 24 24 CYS H H 1 7.871 0.0 . . . . . . . . . . 5848 1 141 . 1 1 25 25 LYS HA H 1 4.168 0.0 . . . . . . . . . . 5848 1 142 . 1 1 25 25 LYS HB3 H 1 1.935 0.0 . . . . . . . . . . 5848 1 143 . 1 1 25 25 LYS HB2 H 1 1.887 0.0 . . . . . . . . . . 5848 1 144 . 1 1 25 25 LYS HD3 H 1 1.695 0.0 . . . . . . . . . . 5848 1 145 . 1 1 25 25 LYS HD2 H 1 1.695 0.0 . . . . . . . . . . 5848 1 146 . 1 1 25 25 LYS HE3 H 1 2.988 0.0 . . . . . . . . . . 5848 1 147 . 1 1 25 25 LYS HE2 H 1 2.97 0.0 . . . . . . . . . . 5848 1 148 . 1 1 25 25 LYS HG3 H 1 1.516 0.0 . . . . . . . . . . 5848 1 149 . 1 1 25 25 LYS HG2 H 1 1.516 0.0 . . . . . . . . . . 5848 1 150 . 1 1 25 25 LYS H H 1 7.678 0.0 . . . . . . . . . . 5848 1 151 . 1 1 26 26 THR HA H 1 4.185 0.0 . . . . . . . . . . 5848 1 152 . 1 1 26 26 THR HB H 1 4.046 0.0 . . . . . . . . . . 5848 1 153 . 1 1 26 26 THR HG21 H 1 1.221 0.0 . . . . . . . . . . 5848 1 154 . 1 1 26 26 THR HG22 H 1 1.221 0.0 . . . . . . . . . . 5848 1 155 . 1 1 26 26 THR HG23 H 1 1.221 0.0 . . . . . . . . . . 5848 1 156 . 1 1 26 26 THR H H 1 7.926 0.0 . . . . . . . . . . 5848 1 157 . 1 1 27 27 LEU HA H 1 3.858 0.0 . . . . . . . . . . 5848 1 158 . 1 1 27 27 LEU HB2 H 1 1.448 0.0 . . . . . . . . . . 5848 1 159 . 1 1 27 27 LEU HB3 H 1 1.366 0.0 . . . . . . . . . . 5848 1 160 . 1 1 27 27 LEU HD11 H 1 0.743 0.0 . . . . . . . . . . 5848 1 161 . 1 1 27 27 LEU HD12 H 1 0.743 0.0 . . . . . . . . . . 5848 1 162 . 1 1 27 27 LEU HD13 H 1 0.743 0.0 . . . . . . . . . . 5848 1 163 . 1 1 27 27 LEU HD21 H 1 0.708 0.0 . . . . . . . . . . 5848 1 164 . 1 1 27 27 LEU HD22 H 1 0.708 0.0 . . . . . . . . . . 5848 1 165 . 1 1 27 27 LEU HD23 H 1 0.708 0.0 . . . . . . . . . . 5848 1 166 . 1 1 27 27 LEU HG H 1 0.604 0.0 . . . . . . . . . . 5848 1 167 . 1 1 27 27 LEU H H 1 8.032 0.0 . . . . . . . . . . 5848 1 168 . 1 1 28 28 TYR HA H 1 5.085 0.0 . . . . . . . . . . 5848 1 169 . 1 1 28 28 TYR HB3 H 1 3.134 0.0 . . . . . . . . . . 5848 1 170 . 1 1 28 28 TYR HB2 H 1 3.016 0.0 . . . . . . . . . . 5848 1 171 . 1 1 28 28 TYR HD1 H 1 7.199 0.0 . . . . . . . . . . 5848 1 172 . 1 1 28 28 TYR HD2 H 1 7.199 0.0 . . . . . . . . . . 5848 1 173 . 1 1 28 28 TYR HE1 H 1 6.696 0.0 . . . . . . . . . . 5848 1 174 . 1 1 28 28 TYR HE2 H 1 6.696 0.0 . . . . . . . . . . 5848 1 175 . 1 1 28 28 TYR H H 1 6.564 0.0 . . . . . . . . . . 5848 1 176 . 1 1 29 29 PRO HB3 H 1 2.377 0.0 . . . . . . . . . . 5848 1 177 . 1 1 29 29 PRO HB2 H 1 2.029 0.0 . . . . . . . . . . 5848 1 178 . 1 1 29 29 PRO HD3 H 1 3.654 0.0 . . . . . . . . . . 5848 1 179 . 1 1 29 29 PRO HD2 H 1 3.49 0.0 . . . . . . . . . . 5848 1 180 . 1 1 29 29 PRO HG3 H 1 2.009 0.0 . . . . . . . . . . 5848 1 181 . 1 1 29 29 PRO HG2 H 1 1.974 0.0 . . . . . . . . . . 5848 1 182 . 1 1 30 30 ARG HA H 1 4.453 0.0 . . . . . . . . . . 5848 1 183 . 1 1 30 30 ARG HB3 H 1 2.038 0.0 . . . . . . . . . . 5848 1 184 . 1 1 30 30 ARG HB2 H 1 1.766 0.0 . . . . . . . . . . 5848 1 185 . 1 1 30 30 ARG HD3 H 1 2.647 0.0 . . . . . . . . . . 5848 1 186 . 1 1 30 30 ARG HD2 H 1 2.628 0.0 . . . . . . . . . . 5848 1 187 . 1 1 30 30 ARG HG3 H 1 1.611 0.0 . . . . . . . . . . 5848 1 188 . 1 1 30 30 ARG HG2 H 1 1.587 0.0 . . . . . . . . . . 5848 1 189 . 1 1 30 30 ARG H H 1 8.557 0.0 . . . . . . . . . . 5848 1 190 . 1 1 31 31 GLY HA2 H 1 4.284 0.0 . . . . . . . . . . 5848 1 191 . 1 1 31 31 GLY HA3 H 1 3.672 0.0 . . . . . . . . . . 5848 1 192 . 1 1 31 31 GLY H H 1 8.041 0.0 . . . . . . . . . . 5848 1 193 . 1 1 32 32 GLN HA H 1 4.007 0.0 . . . . . . . . . . 5848 1 194 . 1 1 32 32 GLN HB3 H 1 2.195 0.0 . . . . . . . . . . 5848 1 195 . 1 1 32 32 GLN HB2 H 1 2.159 0.0 . . . . . . . . . . 5848 1 196 . 1 1 32 32 GLN HE21 H 1 7.452 0.0 . . . . . . . . . . 5848 1 197 . 1 1 32 32 GLN HE22 H 1 6.724 0.0 . . . . . . . . . . 5848 1 198 . 1 1 32 32 GLN HG3 H 1 2.258 0.0 . . . . . . . . . . 5848 1 199 . 1 1 32 32 GLN HG2 H 1 2.258 0.0 . . . . . . . . . . 5848 1 200 . 1 1 32 32 GLN H H 1 8.395 0.0 . . . . . . . . . . 5848 1 201 . 1 1 33 33 CYS HA H 1 5.452 0.0 . . . . . . . . . . 5848 1 202 . 1 1 33 33 CYS HB3 H 1 3.236 0.0 . . . . . . . . . . 5848 1 203 . 1 1 33 33 CYS HB2 H 1 2.503 0.0 . . . . . . . . . . 5848 1 204 . 1 1 33 33 CYS H H 1 8.948 0.0 . . . . . . . . . . 5848 1 205 . 1 1 34 34 THR HA H 1 4.639 0.0 . . . . . . . . . . 5848 1 206 . 1 1 34 34 THR HB H 1 3.813 0.0 . . . . . . . . . . 5848 1 207 . 1 1 34 34 THR HG21 H 1 1.175 0.0 . . . . . . . . . . 5848 1 208 . 1 1 34 34 THR HG22 H 1 1.175 0.0 . . . . . . . . . . 5848 1 209 . 1 1 34 34 THR HG23 H 1 1.175 0.0 . . . . . . . . . . 5848 1 210 . 1 1 34 34 THR H H 1 8.85 0.0 . . . . . . . . . . 5848 1 211 . 1 1 35 35 CYS HA H 1 5.101 0.0 . . . . . . . . . . 5848 1 212 . 1 1 35 35 CYS HB3 H 1 3.308 0.0 . . . . . . . . . . 5848 1 213 . 1 1 35 35 CYS HB2 H 1 2.456 0.0 . . . . . . . . . . 5848 1 214 . 1 1 35 35 CYS H H 1 9.22 0.0 . . . . . . . . . . 5848 1 215 . 1 1 36 36 SER HA H 1 4.927 0.0 . . . . . . . . . . 5848 1 216 . 1 1 36 36 SER HB3 H 1 3.738 0.0 . . . . . . . . . . 5848 1 217 . 1 1 36 36 SER HB2 H 1 3.685 0.0 . . . . . . . . . . 5848 1 218 . 1 1 36 36 SER H H 1 9.354 0.0 . . . . . . . . . . 5848 1 219 . 1 1 37 37 ASP HA H 1 5.168 0.0 . . . . . . . . . . 5848 1 220 . 1 1 37 37 ASP HB3 H 1 2.862 0.0 . . . . . . . . . . 5848 1 221 . 1 1 37 37 ASP HB2 H 1 2.663 0.0 . . . . . . . . . . 5848 1 222 . 1 1 37 37 ASP H H 1 8.754 0.0 . . . . . . . . . . 5848 1 223 . 1 1 38 38 SER HA H 1 4.722 0.0 . . . . . . . . . . 5848 1 224 . 1 1 38 38 SER HB3 H 1 4.019 0.0 . . . . . . . . . . 5848 1 225 . 1 1 38 38 SER HB2 H 1 3.767 0.0 . . . . . . . . . . 5848 1 226 . 1 1 38 38 SER H H 1 8.649 0.0 . . . . . . . . . . 5848 1 227 . 1 1 39 39 LYS HA H 1 4.295 0.0 . . . . . . . . . . 5848 1 228 . 1 1 39 39 LYS H H 1 8.433 0.0 . . . . . . . . . . 5848 1 229 . 1 1 40 40 MET HA H 1 4.437 0.0 . . . . . . . . . . 5848 1 230 . 1 1 40 40 MET HB3 H 1 2.213 0.0 . . . . . . . . . . 5848 1 231 . 1 1 40 40 MET HB2 H 1 1.945 0.0 . . . . . . . . . . 5848 1 232 . 1 1 40 40 MET HG3 H 1 2.535 0.0 . . . . . . . . . . 5848 1 233 . 1 1 40 40 MET HG2 H 1 2.452 0.0 . . . . . . . . . . 5848 1 234 . 1 1 40 40 MET H H 1 8.441 0.0 . . . . . . . . . . 5848 1 235 . 1 1 41 41 ASN HA H 1 4.454 0.0 . . . . . . . . . . 5848 1 236 . 1 1 41 41 ASN HB3 H 1 3.163 0.0 . . . . . . . . . . 5848 1 237 . 1 1 41 41 ASN HB2 H 1 2.652 0.0 . . . . . . . . . . 5848 1 238 . 1 1 41 41 ASN HD21 H 1 7.443 0.0 . . . . . . . . . . 5848 1 239 . 1 1 41 41 ASN HD22 H 1 6.783 0.0 . . . . . . . . . . 5848 1 240 . 1 1 41 41 ASN H H 1 8.459 0.0 . . . . . . . . . . 5848 1 241 . 1 1 42 42 THR HA H 1 5.345 0.0 . . . . . . . . . . 5848 1 242 . 1 1 42 42 THR HB H 1 4.083 0.0 . . . . . . . . . . 5848 1 243 . 1 1 42 42 THR HG21 H 1 1.074 0.0 . . . . . . . . . . 5848 1 244 . 1 1 42 42 THR HG22 H 1 1.074 0.0 . . . . . . . . . . 5848 1 245 . 1 1 42 42 THR HG23 H 1 1.074 0.0 . . . . . . . . . . 5848 1 246 . 1 1 42 42 THR H H 1 7.088 0.0 . . . . . . . . . . 5848 1 247 . 1 1 43 43 HIS HA H 1 5.688 0.0 . . . . . . . . . . 5848 1 248 . 1 1 43 43 HIS HB3 H 1 3.396 0.0 . . . . . . . . . . 5848 1 249 . 1 1 43 43 HIS HB2 H 1 3.342 0.0 . . . . . . . . . . 5848 1 250 . 1 1 43 43 HIS HD2 H 1 7.038 0.0 . . . . . . . . . . 5848 1 251 . 1 1 43 43 HIS HE1 H 1 10.036 0.0 . . . . . . . . . . 5848 1 252 . 1 1 43 43 HIS H H 1 9.133 0.0 . . . . . . . . . . 5848 1 253 . 1 1 44 44 SER HA H 1 4.842 0.0 . . . . . . . . . . 5848 1 254 . 1 1 44 44 SER HB3 H 1 3.715 0.0 . . . . . . . . . . 5848 1 255 . 1 1 44 44 SER HB2 H 1 3.715 0.0 . . . . . . . . . . 5848 1 256 . 1 1 44 44 SER H H 1 8.662 0.0 . . . . . . . . . . 5848 1 257 . 1 1 45 45 CYS HA H 1 5.428 0.0 . . . . . . . . . . 5848 1 258 . 1 1 45 45 CYS HB3 H 1 2.948 0.0 . . . . . . . . . . 5848 1 259 . 1 1 45 45 CYS HB2 H 1 2.669 0.0 . . . . . . . . . . 5848 1 260 . 1 1 45 45 CYS H H 1 8.524 0.0 . . . . . . . . . . 5848 1 261 . 1 1 46 46 ASP HA H 1 5.074 0.0 . . . . . . . . . . 5848 1 262 . 1 1 46 46 ASP HB3 H 1 2.626 0.0 . . . . . . . . . . 5848 1 263 . 1 1 46 46 ASP HB2 H 1 2.486 0.0 . . . . . . . . . . 5848 1 264 . 1 1 46 46 ASP H H 1 8.956 0.0 . . . . . . . . . . 5848 1 265 . 1 1 47 47 CYS HA H 1 5.07 0.0 . . . . . . . . . . 5848 1 266 . 1 1 47 47 CYS HB3 H 1 3.277 0.0 . . . . . . . . . . 5848 1 267 . 1 1 47 47 CYS HB2 H 1 3.277 0.0 . . . . . . . . . . 5848 1 268 . 1 1 47 47 CYS H H 1 9.022 0.0 . . . . . . . . . . 5848 1 269 . 1 1 48 48 LYS HA H 1 4.3 0.0 . . . . . . . . . . 5848 1 270 . 1 1 48 48 LYS HB3 H 1 1.916 0.0 . . . . . . . . . . 5848 1 271 . 1 1 48 48 LYS HB2 H 1 1.808 0.0 . . . . . . . . . . 5848 1 272 . 1 1 48 48 LYS HG3 H 1 1.469 0.0 . . . . . . . . . . 5848 1 273 . 1 1 48 48 LYS HG2 H 1 1.437 0.0 . . . . . . . . . . 5848 1 274 . 1 1 48 48 LYS H H 1 7.977 0.0 . . . . . . . . . . 5848 1 275 . 1 1 49 49 SER HA H 1 4.574 0.0 . . . . . . . . . . 5848 1 276 . 1 1 49 49 SER HB3 H 1 3.808 0.0 . . . . . . . . . . 5848 1 277 . 1 1 49 49 SER HB2 H 1 3.658 0.0 . . . . . . . . . . 5848 1 278 . 1 1 49 49 SER H H 1 7.822 0.0 . . . . . . . . . . 5848 1 279 . 1 1 50 50 CYS HA H 1 4.325 0.0 . . . . . . . . . . 5848 1 280 . 1 1 50 50 CYS HB3 H 1 3.036 0.0 . . . . . . . . . . 5848 1 281 . 1 1 50 50 CYS HB2 H 1 2.941 0.0 . . . . . . . . . . 5848 1 282 . 1 1 50 50 CYS H H 1 8.177 0.0 . . . . . . . . . . 5848 1 stop_ save_