data_15489 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15489 _Entry.Title ; Chemical shift assignments of paenibacillin -- a novel lantibiotic with N-terminal acetylation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-09-25 _Entry.Accession_date 2007-09-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Zengguo He . . . 15489 2 Chunhua Yuan . . . 15489 3 Liwen Zhang . . . 15489 4 Ahmed Yousef . E. . 15489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 197 15489 '13C chemical shifts' 114 15489 '15N chemical shifts' 30 15489 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 3 . . 2009-02-05 2007-09-25 update BMRB 'Modify the residue code ALAs to ALAS' 15489 2 . . 2008-10-22 2007-09-25 update BMRB 'complete entry citation' 15489 1 . . 2008-07-29 2007-09-25 original author 'original release' 15489 stop_ save_ ############### # Citations # ############### save_citiation_1 _Citation.Sf_category citations _Citation.Sf_framecode citiation_1 _Citation.Entry_ID 15489 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18625234 _Citation.Full_citation . _Citation.Title 'N-terminal acetylation in paenibacillin, a novel lantibiotic' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS Letters' _Citation.Journal_volume 582 _Citation.Journal_issue 18 _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 2787 _Citation.Page_last 2792 _Citation.Year 2008 _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 Zengguo He . . . 15489 1 2 Chunhua Yuan . . . 15489 1 3 Liwen Zhang . . . 15489 1 4 Ahmed Yousef . E. . 15489 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 15489 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Isoloation and identification of a Paenibacillus polymyxa Strain that coproduces a novel lantibiotic and polymyxin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Applied and Environmental Microbiology' _Citation.Journal_name_full . _Citation.Journal_volume 73 _Citation.Journal_issue 1 _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 168 _Citation.Page_last 178 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Zengguo He . . . 15489 2 2 Kisla Duygu . . . 15489 2 3 Liwen Zhang . . . 15489 2 4 Chunhua Yuan . . . 15489 2 5 Green-Church Kari . B. . 15489 2 6 Ahmed Yousef . E. . 15489 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15489 _Assembly.ID 1 _Assembly.Name paenibacillin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 paenibacillin 1 $paenibacillin A . yes native no no . . . 15489 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_paenibacillin _Entity.Sf_category entity _Entity.Sf_framecode paenibacillin _Entity.Entry_ID 15489 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name paenibacillin _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 ; XXIIKXXIKVXKAVXKXLXX IXXGXXXNXK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . 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 . AYA . 15489 1 2 . DHAX . 15489 1 3 . ILE . 15489 1 4 . ILE . 15489 1 5 . LYS . 15489 1 6 . DHBX . 15489 1 7 . DHBX . 15489 1 8 . ILE . 15489 1 9 . LYS . 15489 1 10 . VAL . 15489 1 11 . ALAS . 15489 1 12 . LYS . 15489 1 13 . ALA . 15489 1 14 . VAL . 15489 1 15 . ALAS . 15489 1 16 . LYS . 15489 1 17 . ABUX . 15489 1 18 . LEU . 15489 1 19 . ABUX . 15489 1 20 . ALAS . 15489 1 21 . ILE . 15489 1 22 . ALAS . 15489 1 23 . ABUX . 15489 1 24 . GLY . 15489 1 25 . ALAS . 15489 1 26 . ALAS . 15489 1 27 . DHAX . 15489 1 28 . ASN . 15489 1 29 . ALAS . 15489 1 30 . LYS . 15489 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 . AYA 1 1 15489 1 . DHAX 2 2 15489 1 . ILE 3 3 15489 1 . ILE 4 4 15489 1 . LYS 5 5 15489 1 . DHBX 6 6 15489 1 . DHBX 7 7 15489 1 . ILE 8 8 15489 1 . LYS 9 9 15489 1 . VAL 10 10 15489 1 . ALAS 11 11 15489 1 . LYS 12 12 15489 1 . ALA 13 13 15489 1 . VAL 14 14 15489 1 . ALAS 15 15 15489 1 . LYS 16 16 15489 1 . ABUX 17 17 15489 1 . LEU 18 18 15489 1 . ABUX 19 19 15489 1 . ALAS 20 20 15489 1 . ILE 21 21 15489 1 . ALAS 22 22 15489 1 . ABUX 23 23 15489 1 . GLY 24 24 15489 1 . ALAS 25 25 15489 1 . ALAS 26 26 15489 1 . DHAX 27 27 15489 1 . ASN 28 28 15489 1 . ALAS 29 29 15489 1 . LYS 30 30 15489 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 15489 _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 $paenibacillin . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 15489 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 15489 _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 $paenibacillin . 'purified from the natural source' 'Saccharomyces cerevisiae' . . . Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . . . 15489 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DHAX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHAX _Chem_comp.Entry_ID 15489 _Chem_comp.ID DHAX _Chem_comp.Provenance . _Chem_comp.Name alpha,beta-didehydroalaine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DHAX _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_DHBX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHBX _Chem_comp.Entry_ID 15489 _Chem_comp.ID DHBX _Chem_comp.Provenance . _Chem_comp.Name 'alpha,beta-didehydrobutyric acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DHBX _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula C4H7NO2 _Chem_comp.Formula_weight 154.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_ABUX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABUX _Chem_comp.Entry_ID 15489 _Chem_comp.ID ABUX _Chem_comp.Provenance . _Chem_comp.Name 'beta-methylalanine moiety of beta-methyllanthionine' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ABUX _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula C4H8NO2 _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_ALAS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALAS _Chem_comp.Entry_ID 15489 _Chem_comp.ID ALAS _Chem_comp.Provenance . _Chem_comp.Name ALAS _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_AYA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AYA _Chem_comp.Entry_ID 15489 _Chem_comp.ID AYA _Chem_comp.Provenance . _Chem_comp.Name N-ACETYLALANINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code AYA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 20 18:42:56 2007 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)NC(=O)C SMILES OpenEye/OEToolkits 1.4.2 15489 AYA C[C@@H](C(=O)O)NC(=O)C SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15489 AYA C[C@H](NC(C)=O)C(O)=O SMILES CACTVS 2.87 15489 AYA CC(NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 2.87 15489 AYA InChI=1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHI InChi 1 15489 AYA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-acetamidopropanoic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15489 AYA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA CM . CM . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA CT . CT . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HB3 . HB3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HM1 . HM1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HM2 . HM2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HM3 . HM3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HN . HN . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA OT . OT . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15489 AYA OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15489 AYA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA . . . . 15489 AYA 2 . SING N CT . . . . 15489 AYA 3 . SING N HN . . . . 15489 AYA 4 . SING CA CB . . . . 15489 AYA 5 . SING CA C . . . . 15489 AYA 6 . SING CA HA . . . . 15489 AYA 7 . SING CB HB1 . . . . 15489 AYA 8 . SING CB HB2 . . . . 15489 AYA 9 . SING CB HB3 . . . . 15489 AYA 10 . DOUB C O . . . . 15489 AYA 11 . SING C OXT . . . . 15489 AYA 12 . SING OXT HXT . . . . 15489 AYA 13 . DOUB CT OT . . . . 15489 AYA 14 . SING CT CM . . . . 15489 AYA 15 . SING CM HM1 . . . . 15489 AYA 16 . SING CM HM2 . . . . 15489 AYA 17 . SING CM HM3 . . . . 15489 AYA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15489 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 paenibacillin 'natural abundance' . . 1 $paenibacillin . . 0.67 . . mM . . . . 15489 1 2 D2O . . . . . . . 100 . . % . . . . 15489 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15489 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 paenibacillin 'natural abundance' . . 1 $paenibacillin . . 2.89 . . mM . . . . 15489 2 2 H2O . . . . . . . 90 . . % . . . . 15489 2 3 D2O . . . . . . . 10 . . % . . . . 15489 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15489 _Sample_condition_list.ID 1 _Sample_condition_list.Details '"ionic strength" "< 0.1" mM.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . mM 15489 1 pH 4.5 . pH 15489 1 pressure 1 . atm 15489 1 temperature 293.9 . K 15489 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15489 _Sample_condition_list.ID 2 _Sample_condition_list.Details '"ionic strength" "< 0.1" mM.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . mM 15489 2 pH 4.5 . pH 15489 2 pressure 1 . atm 15489 2 temperature 287.3 . K 15489 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 15489 _Sample_condition_list.ID 3 _Sample_condition_list.Details '"ionic strength" "< 0.1" mM.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . mM 15489 3 pH 4.5 . pH 15489 3 pressure 1 . atm 15489 3 temperature 301.8 . K 15489 3 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15489 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15489 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15489 1 'data analysis' 15489 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15489 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15489 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15489 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 600 . . . 15489 1 2 spectrometer_2 Bruker DRX . 800 . . . 15489 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 15489 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 2 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 10 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 11 '2D 1H-13C HSQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 12 '2D 1H-13C HMBC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15489 1 13 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 14 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 15 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 17 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 18 '2D 1H-13C HSQC-ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 19 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15489 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15489 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15489 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15489 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15489 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15489 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '2D 1H-1H TOCSY' . . . 15489 1 13 '2D 1H-1H TOCSY' . . . 15489 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 AYA H H 1 8.36 0.01 . 1 . . . . 1 AYA H . 15489 1 2 . 1 1 1 1 AYA HA H 1 4.28 0.01 . 1 . . . . 1 AYA HA . 15489 1 3 . 1 1 1 1 AYA HB H 1 1.40 0.01 . 1 . . . . 1 AYA HB . 15489 1 4 . 1 1 1 1 AYA HM H 1 2.02 0.01 . 1 . . . . 1 AYA HM . 15489 1 5 . 1 1 1 1 AYA C C 13 177.10 0.10 . 1 . . . . 1 AYA C . 15489 1 6 . 1 1 1 1 AYA CA C 13 52.80 0.05 . 1 . . . . 1 AYA CA . 15489 1 7 . 1 1 1 1 AYA CB C 13 8.90 0.05 . 1 . . . . 1 AYA CB . 15489 1 8 . 1 1 1 1 AYA CT C 13 176.60 0.10 . 1 . . . . 1 AYA CT . 15489 1 9 . 1 1 1 1 AYA CM C 13 24.30 0.05 . 1 . . . . 1 AYA CM . 15489 1 10 . 1 1 1 1 AYA N N 15 129.10 0.05 . 1 . . . . 1 AYA N . 15489 1 11 . 1 1 2 2 DHAX H H 1 9.76 0.01 . 1 . . . . 2 DHAX H . 15489 1 12 . 1 1 2 2 DHAX HB1 H 1 5.66 0.01 . 1 . . . . 2 DHAX HB1 . 15489 1 13 . 1 1 2 2 DHAX HB2 H 1 5.55 0.01 . 1 . . . . 2 DHAX HB2 . 15489 1 14 . 1 1 2 2 DHAX C C 13 169.30 0.10 . 1 . . . . 2 DHAX C . 15489 1 15 . 1 1 2 2 DHAX CA C 13 137.80 0.05 . 1 . . . . 2 DHAX CA . 15489 1 16 . 1 1 2 2 DHAX CB C 13 116.30 0.05 . 1 . . . . 2 DHAX CB . 15489 1 17 . 1 1 2 2 DHAX N N 15 125.06 0.05 . 1 . . . . 2 DHAX N . 15489 1 18 . 1 1 3 3 ILE H H 1 8.08 0.01 . 1 . . . . 3 ILE H . 15489 1 19 . 1 1 3 3 ILE HA H 1 4.18 0.01 . 1 . . . . 3 ILE HA . 15489 1 20 . 1 1 3 3 ILE HB H 1 1.89 0.01 . 1 . . . . 3 ILE HB . 15489 1 21 . 1 1 3 3 ILE HD11 H 1 0.85 0.01 . 1 . . . . 3 ILE HD1 . 15489 1 22 . 1 1 3 3 ILE HD12 H 1 0.85 0.01 . 1 . . . . 3 ILE HD1 . 15489 1 23 . 1 1 3 3 ILE HD13 H 1 0.85 0.01 . 1 . . . . 3 ILE HD1 . 15489 1 24 . 1 1 3 3 ILE HG12 H 1 1.18 0.01 . 1 . . . . 3 ILE HG12 . 15489 1 25 . 1 1 3 3 ILE HG13 H 1 1.18 0.01 . 1 . . . . 3 ILE HG13 . 15489 1 26 . 1 1 3 3 ILE HG21 H 1 0.90 0.01 . 1 . . . . 3 ILE HG2 . 15489 1 27 . 1 1 3 3 ILE HG22 H 1 0.90 0.01 . 1 . . . . 3 ILE HG2 . 15489 1 28 . 1 1 3 3 ILE HG23 H 1 0.90 0.01 . 1 . . . . 3 ILE HG2 . 15489 1 29 . 1 1 3 3 ILE C C 13 175.90 0.10 . 1 . . . . 3 ILE C . 15489 1 30 . 1 1 3 3 ILE CA C 13 61.60 0.05 . 1 . . . . 3 ILE CA . 15489 1 31 . 1 1 3 3 ILE CB C 13 38.50 0.05 . 1 . . . . 3 ILE CB . 15489 1 32 . 1 1 3 3 ILE CD1 C 13 12.80 0.05 . 1 . . . . 3 ILE CD1 . 15489 1 33 . 1 1 3 3 ILE CG2 C 13 17.60 0.05 . 1 . . . . 3 ILE CG2 . 15489 1 34 . 1 1 3 3 ILE N N 15 119.40 0.05 . 1 . . . . 3 ILE N . 15489 1 35 . 1 1 4 4 ILE H H 1 8.17 0.01 . 1 . . . . 4 ILE H . 15489 1 36 . 1 1 4 4 ILE HA H 1 4.22 0.01 . 1 . . . . 4 ILE HA . 15489 1 37 . 1 1 4 4 ILE HB H 1 1.85 0.01 . 1 . . . . 4 ILE HB . 15489 1 38 . 1 1 4 4 ILE HD11 H 1 0.81 0.01 . 1 . . . . 4 ILE HD1 . 15489 1 39 . 1 1 4 4 ILE HD12 H 1 0.81 0.01 . 1 . . . . 4 ILE HD1 . 15489 1 40 . 1 1 4 4 ILE HD13 H 1 0.81 0.01 . 1 . . . . 4 ILE HD1 . 15489 1 41 . 1 1 4 4 ILE HG12 H 1 1.16 0.01 . 2 . . . . 4 ILE HG12 . 15489 1 42 . 1 1 4 4 ILE HG13 H 1 1.47 0.01 . 2 . . . . 4 ILE HG13 . 15489 1 43 . 1 1 4 4 ILE HG21 H 1 0.83 0.01 . 1 . . . . 4 ILE HG2 . 15489 1 44 . 1 1 4 4 ILE HG22 H 1 0.83 0.01 . 1 . . . . 4 ILE HG2 . 15489 1 45 . 1 1 4 4 ILE HG23 H 1 0.83 0.01 . 1 . . . . 4 ILE HG2 . 15489 1 46 . 1 1 4 4 ILE C C 13 176.20 0.10 . 1 . . . . 4 ILE C . 15489 1 47 . 1 1 4 4 ILE CA C 13 60.90 0.05 . 1 . . . . 4 ILE CA . 15489 1 48 . 1 1 4 4 ILE CB C 13 38.30 0.05 . 1 . . . . 4 ILE CB . 15489 1 49 . 1 1 4 4 ILE CD1 C 13 12.60 0.05 . 1 . . . . 4 ILE CD1 . 15489 1 50 . 1 1 4 4 ILE CG1 C 13 27.40 0.05 . 1 . . . . 4 ILE CG1 . 15489 1 51 . 1 1 4 4 ILE CG2 C 13 17.50 0.05 . 1 . . . . 4 ILE CG2 . 15489 1 52 . 1 1 4 4 ILE N N 15 124.38 0.05 . 1 . . . . 4 ILE N . 15489 1 53 . 1 1 5 5 LYS H H 1 8.47 0.01 . 1 . . . . 5 LYS H . 15489 1 54 . 1 1 5 5 LYS HA H 1 4.41 0.01 . 1 . . . . 5 LYS HA . 15489 1 55 . 1 1 5 5 LYS HB2 H 1 1.90 0.01 . 2 . . . . 5 LYS HB2 . 15489 1 56 . 1 1 5 5 LYS HB3 H 1 1.82 0.01 . 2 . . . . 5 LYS HB3 . 15489 1 57 . 1 1 5 5 LYS HD2 H 1 1.68 0.01 . 1 . . . . 5 LYS HD2 . 15489 1 58 . 1 1 5 5 LYS HD3 H 1 1.68 0.01 . 1 . . . . 5 LYS HD3 . 15489 1 59 . 1 1 5 5 LYS HE2 H 1 2.98 0.01 . 1 . . . . 5 LYS HE2 . 15489 1 60 . 1 1 5 5 LYS HE3 H 1 2.98 0.01 . 1 . . . . 5 LYS HE3 . 15489 1 61 . 1 1 5 5 LYS HG2 H 1 1.50 0.01 . 2 . . . . 5 LYS HG2 . 15489 1 62 . 1 1 5 5 LYS HG3 H 1 1.42 0.01 . 2 . . . . 5 LYS HG3 . 15489 1 63 . 1 1 5 5 LYS C C 13 176.30 0.10 . 1 . . . . 5 LYS C . 15489 1 64 . 1 1 5 5 LYS CA C 13 56.60 0.05 . 1 . . . . 5 LYS CA . 15489 1 65 . 1 1 5 5 LYS CB C 13 33.20 0.05 . 1 . . . . 5 LYS CB . 15489 1 66 . 1 1 5 5 LYS CD C 13 29.00 0.05 . 1 . . . . 5 LYS CD . 15489 1 67 . 1 1 5 5 LYS CE C 13 41.90 0.05 . 1 . . . . 5 LYS CE . 15489 1 68 . 1 1 5 5 LYS CG C 13 24.90 0.05 . 1 . . . . 5 LYS CG . 15489 1 69 . 1 1 5 5 LYS N N 15 125.45 0.05 . 1 . . . . 5 LYS N . 15489 1 70 . 1 1 6 6 DHBX H H 1 9.73 0.01 . 1 . . . . 6 DHBX H . 15489 1 71 . 1 1 6 6 DHBX HA H 1 6.70 0.01 . 1 . . . . 6 DHBX HA . 15489 1 72 . 1 1 6 6 DHBX HB H 1 1.81 0.01 . 1 . . . . 6 DHBX HB . 15489 1 73 . 1 1 6 6 DHBX HD11 H 1 169.00 0.10 . 1 . . . . 6 DHBX HD11 . 15489 1 74 . 1 1 6 6 DHBX HD12 H 1 130.40 0.05 . 1 . . . . 6 DHBX HD12 . 15489 1 75 . 1 1 6 6 DHBX HD13 H 1 136.90 0.05 . 1 . . . . 6 DHBX HD13 . 15489 1 76 . 1 1 6 6 DHBX HG12 H 1 15.40 0.05 . 1 . . . . 6 DHBX HG12 . 15489 1 77 . 1 1 6 6 DHBX HG13 H 1 122.09 0.05 . 1 . . . . 6 DHBX HG13 . 15489 1 78 . 1 1 7 7 DHBX H H 1 9.11 0.01 . 1 . . . . 7 DHBX H . 15489 1 79 . 1 1 7 7 DHBX HB1 H 1 6.77 0.01 . 1 . . . . 7 DHBX HB1 . 15489 1 80 . 1 1 7 7 DHBX HG1 H 1 1.75 0.01 . 1 . . . . 7 DHBX HG1 . 15489 1 81 . 1 1 7 7 DHBX C C 13 168.90 0.10 . 1 . . . . 7 DHBX C . 15489 1 82 . 1 1 7 7 DHBX CA C 13 130.30 0.05 . 1 . . . . 7 DHBX CA . 15489 1 83 . 1 1 7 7 DHBX CB C 13 137.90 0.05 . 1 . . . . 7 DHBX CB . 15489 1 84 . 1 1 7 7 DHBX CG1 C 13 15.40 0.05 . 1 . . . . 7 DHBX CG1 . 15489 1 85 . 1 1 7 7 DHBX N N 15 115.94 0.05 . 1 . . . . 7 DHBX N . 15489 1 86 . 1 1 8 8 ILE H H 1 7.76 0.01 . 1 . . . . 8 ILE H . 15489 1 87 . 1 1 8 8 ILE HA H 1 4.18 0.01 . 1 . . . . 8 ILE HA . 15489 1 88 . 1 1 8 8 ILE HB H 1 1.90 0.01 . 1 . . . . 8 ILE HB . 15489 1 89 . 1 1 8 8 ILE HD11 H 1 0.85 0.01 . 1 . . . . 8 ILE HD1 . 15489 1 90 . 1 1 8 8 ILE HD12 H 1 0.85 0.01 . 1 . . . . 8 ILE HD1 . 15489 1 91 . 1 1 8 8 ILE HD13 H 1 0.85 0.01 . 1 . . . . 8 ILE HD1 . 15489 1 92 . 1 1 8 8 ILE HG12 H 1 1.48 0.01 . 2 . . . . 8 ILE HG12 . 15489 1 93 . 1 1 8 8 ILE HG13 H 1 1.19 0.01 . 2 . . . . 8 ILE HG13 . 15489 1 94 . 1 1 8 8 ILE HG21 H 1 0.90 0.01 . 1 . . . . 8 ILE HG2 . 15489 1 95 . 1 1 8 8 ILE HG22 H 1 0.90 0.01 . 1 . . . . 8 ILE HG2 . 15489 1 96 . 1 1 8 8 ILE HG23 H 1 0.90 0.01 . 1 . . . . 8 ILE HG2 . 15489 1 97 . 1 1 8 8 ILE CA C 13 61.60 0.05 . 1 . . . . 8 ILE CA . 15489 1 98 . 1 1 8 8 ILE CB C 13 38.40 0.05 . 1 . . . . 8 ILE CB . 15489 1 99 . 1 1 8 8 ILE CD1 C 13 12.80 0.05 . 1 . . . . 8 ILE CD1 . 15489 1 100 . 1 1 8 8 ILE CG1 C 13 27.50 0.05 . 1 . . . . 8 ILE CG1 . 15489 1 101 . 1 1 8 8 ILE CG2 C 13 17.60 0.05 . 1 . . . . 8 ILE CG2 . 15489 1 102 . 1 1 8 8 ILE N N 15 118.17 0.05 . 1 . . . . 8 ILE N . 15489 1 103 . 1 1 9 9 LYS H H 1 8.27 0.01 . 1 . . . . 9 LYS H . 15489 1 104 . 1 1 9 9 LYS HA H 1 4.30 0.01 . 1 . . . . 9 LYS HA . 15489 1 105 . 1 1 9 9 LYS HB2 H 1 1.78 0.01 . 1 . . . . 9 LYS HB2 . 15489 1 106 . 1 1 9 9 LYS HB3 H 1 1.78 0.01 . 1 . . . . 9 LYS HB3 . 15489 1 107 . 1 1 9 9 LYS HD2 H 1 1.63 0.01 . 1 . . . . 9 LYS HD2 . 15489 1 108 . 1 1 9 9 LYS HD3 H 1 1.63 0.01 . 1 . . . . 9 LYS HD3 . 15489 1 109 . 1 1 9 9 LYS HE2 H 1 2.98 0.01 . 1 . . . . 9 LYS HE2 . 15489 1 110 . 1 1 9 9 LYS HE3 H 1 2.98 0.01 . 1 . . . . 9 LYS HE3 . 15489 1 111 . 1 1 9 9 LYS HG2 H 1 1.45 0.01 . 2 . . . . 9 LYS HG2 . 15489 1 112 . 1 1 9 9 LYS HG3 H 1 1.38 0.01 . 2 . . . . 9 LYS HG3 . 15489 1 113 . 1 1 9 9 LYS C C 13 176.20 0.10 . 1 . . . . 9 LYS C . 15489 1 114 . 1 1 9 9 LYS CA C 13 56.30 0.05 . 1 . . . . 9 LYS CA . 15489 1 115 . 1 1 9 9 LYS CB C 13 32.80 0.05 . 1 . . . . 9 LYS CB . 15489 1 116 . 1 1 9 9 LYS CD C 13 28.90 0.05 . 1 . . . . 9 LYS CD . 15489 1 117 . 1 1 9 9 LYS CE C 13 41.90 0.05 . 1 . . . . 9 LYS CE . 15489 1 118 . 1 1 9 9 LYS CG C 13 25.00 0.05 . 1 . . . . 9 LYS CG . 15489 1 119 . 1 1 9 9 LYS N N 15 123.46 0.05 . 1 . . . . 9 LYS N . 15489 1 120 . 1 1 10 10 VAL H H 1 7.98 0.01 . 1 . . . . 10 VAL H . 15489 1 121 . 1 1 10 10 VAL HA H 1 4.05 0.01 . 1 . . . . 10 VAL HA . 15489 1 122 . 1 1 10 10 VAL HB H 1 2.09 0.01 . 1 . . . . 10 VAL HB . 15489 1 123 . 1 1 10 10 VAL HG11 H 1 0.94 0.01 . 1 . . . . 10 VAL HG1 . 15489 1 124 . 1 1 10 10 VAL HG12 H 1 0.94 0.01 . 1 . . . . 10 VAL HG1 . 15489 1 125 . 1 1 10 10 VAL HG13 H 1 0.94 0.01 . 1 . . . . 10 VAL HG1 . 15489 1 126 . 1 1 10 10 VAL HG21 H 1 0.94 0.01 . 1 . . . . 10 VAL HG2 . 15489 1 127 . 1 1 10 10 VAL HG22 H 1 0.94 0.01 . 1 . . . . 10 VAL HG2 . 15489 1 128 . 1 1 10 10 VAL HG23 H 1 0.94 0.01 . 1 . . . . 10 VAL HG2 . 15489 1 129 . 1 1 10 10 VAL CA C 13 63.00 0.05 . 1 . . . . 10 VAL CA . 15489 1 130 . 1 1 10 10 VAL CB C 13 32.50 0.05 . 1 . . . . 10 VAL CB . 15489 1 131 . 1 1 10 10 VAL CG1 C 13 21.20 0.05 . 1 . . . . 10 VAL CG1 . 15489 1 132 . 1 1 10 10 VAL CG2 C 13 21.20 0.05 . 1 . . . . 10 VAL CG2 . 15489 1 133 . 1 1 10 10 VAL N N 15 120.78 0.05 . 1 . . . . 10 VAL N . 15489 1 134 . 1 1 11 11 ALAS H H 1 8.24 0.01 . 1 . . . . 11 ALAs H . 15489 1 135 . 1 1 11 11 ALAS HA H 1 4.54 0.01 . 1 . . . . 11 ALAs HA . 15489 1 136 . 1 1 11 11 ALAS HB2 H 1 3.18 0.01 . 1 . . . . 11 ALAs HB2 . 15489 1 137 . 1 1 11 11 ALAS HB3 H 1 3.03 0.01 . 1 . . . . 11 ALAs HB3 . 15489 1 138 . 1 1 11 11 ALAS CA C 13 56.20 0.05 . 1 . . . . 11 ALAs CA . 15489 1 139 . 1 1 11 11 ALAS CB C 13 36.20 0.05 . 1 . . . . 11 ALAs CB . 15489 1 140 . 1 1 11 11 ALAS N N 15 121.01 0.05 . 1 . . . . 11 ALAs N . 15489 1 141 . 1 1 11 11 ALAS C C 13 178.0 0.1 . 1 . . . . 11 ALAs N . 15489 1 142 . 1 1 12 12 LYS H H 1 8.39 0.01 . 1 . . . . 12 LYS H . 15489 1 143 . 1 1 12 12 LYS HA H 1 4.18 0.01 . 1 . . . . 12 LYS HA . 15489 1 144 . 1 1 12 12 LYS HB2 H 1 1.88 0.01 . 1 . . . . 12 LYS HB2 . 15489 1 145 . 1 1 12 12 LYS HB3 H 1 1.88 0.01 . 1 . . . . 12 LYS HB3 . 15489 1 146 . 1 1 12 12 LYS HD2 H 1 1.65 0.01 . 1 . . . . 12 LYS HD2 . 15489 1 147 . 1 1 12 12 LYS HD3 H 1 1.65 0.01 . 1 . . . . 12 LYS HD3 . 15489 1 148 . 1 1 12 12 LYS HE2 H 1 2.99 0.01 . 1 . . . . 12 LYS HE2 . 15489 1 149 . 1 1 12 12 LYS HE3 H 1 2.99 0.01 . 1 . . . . 12 LYS HE3 . 15489 1 150 . 1 1 12 12 LYS HG2 H 1 1.44 0.01 . 2 . . . . 12 LYS HG2 . 15489 1 151 . 1 1 12 12 LYS HG3 H 1 1.34 0.01 . 2 . . . . 12 LYS HG3 . 15489 1 152 . 1 1 12 12 LYS C C 13 176.30 0.10 . 1 . . . . 12 LYS C . 15489 1 153 . 1 1 12 12 LYS CA C 13 56.80 0.05 . 1 . . . . 12 LYS CA . 15489 1 154 . 1 1 12 12 LYS CB C 13 31.50 0.05 . 1 . . . . 12 LYS CB . 15489 1 155 . 1 1 12 12 LYS CD C 13 28.90 0.05 . 1 . . . . 12 LYS CD . 15489 1 156 . 1 1 12 12 LYS CE C 13 41.90 0.05 . 1 . . . . 12 LYS CE . 15489 1 157 . 1 1 12 12 LYS CG C 13 25.00 0.05 . 1 . . . . 12 LYS CG . 15489 1 158 . 1 1 12 12 LYS N N 15 121.18 0.05 . 1 . . . . 12 LYS N . 15489 1 159 . 1 1 13 13 ALA H H 1 7.98 0.01 . 1 . . . . 13 ALA H . 15489 1 160 . 1 1 13 13 ALA HA H 1 4.26 0.01 . 1 . . . . 13 ALA HA . 15489 1 161 . 1 1 13 13 ALA HB1 H 1 1.49 0.01 . 1 . . . . 13 ALA HB . 15489 1 162 . 1 1 13 13 ALA HB2 H 1 1.49 0.01 . 1 . . . . 13 ALA HB . 15489 1 163 . 1 1 13 13 ALA HB3 H 1 1.49 0.01 . 1 . . . . 13 ALA HB . 15489 1 164 . 1 1 13 13 ALA C C 13 178.00 0.10 . 1 . . . . 13 ALA C . 15489 1 165 . 1 1 13 13 ALA CA C 13 54.50 0.05 . 1 . . . . 13 ALA CA . 15489 1 166 . 1 1 13 13 ALA CB C 13 19.10 0.05 . 1 . . . . 13 ALA CB . 15489 1 167 . 1 1 13 13 ALA N N 15 122.82 0.05 . 1 . . . . 13 ALA N . 15489 1 168 . 1 1 14 14 VAL H H 1 7.97 0.01 . 1 . . . . 14 VAL H . 15489 1 169 . 1 1 14 14 VAL HA H 1 4.06 0.01 . 1 . . . . 14 VAL HA . 15489 1 170 . 1 1 14 14 VAL HB H 1 2.22 0.01 . 1 . . . . 14 VAL HB . 15489 1 171 . 1 1 14 14 VAL HG11 H 1 0.95 0.01 . 1 . . . . 14 VAL HG1 . 15489 1 172 . 1 1 14 14 VAL HG12 H 1 0.95 0.01 . 1 . . . . 14 VAL HG1 . 15489 1 173 . 1 1 14 14 VAL HG13 H 1 0.95 0.01 . 1 . . . . 14 VAL HG1 . 15489 1 174 . 1 1 14 14 VAL HG21 H 1 0.95 0.01 . 1 . . . . 14 VAL HG2 . 15489 1 175 . 1 1 14 14 VAL HG22 H 1 0.95 0.01 . 1 . . . . 14 VAL HG2 . 15489 1 176 . 1 1 14 14 VAL HG23 H 1 0.95 0.01 . 1 . . . . 14 VAL HG2 . 15489 1 177 . 1 1 14 14 VAL C C 13 175.90 0.10 . 1 . . . . 14 VAL C . 15489 1 178 . 1 1 14 14 VAL CA C 13 63.00 0.05 . 1 . . . . 14 VAL CA . 15489 1 179 . 1 1 14 14 VAL CB C 13 31.90 0.05 . 1 . . . . 14 VAL CB . 15489 1 180 . 1 1 14 14 VAL CG1 C 13 21.20 0.05 . 1 . . . . 14 VAL CG1 . 15489 1 181 . 1 1 14 14 VAL CG2 C 13 21.20 0.05 . 1 . . . . 14 VAL CG2 . 15489 1 182 . 1 1 14 14 VAL N N 15 115.44 0.05 . 1 . . . . 14 VAL N . 15489 1 183 . 1 1 15 15 ALAS H H 1 7.91 0.01 . 1 . . . . 15 ALAS H . 15489 1 184 . 1 1 15 15 ALAS HA H 1 4.55 0.01 . 1 . . . . 15 ALAS HA . 15489 1 185 . 1 1 15 15 ALAS HB2 H 1 3.08 0.01 . 1 . . . . 15 ALAS HB2 . 15489 1 186 . 1 1 15 15 ALAS HB3 H 1 3.08 0.01 . 1 . . . . 15 ALAS HB3 . 15489 1 187 . 1 1 15 15 ALAS C C 13 174.20 0.10 . 1 . . . . 15 ALAS C . 15489 1 188 . 1 1 15 15 ALAS CA C 13 55.80 0.05 . 1 . . . . 15 ALAS CA . 15489 1 189 . 1 1 15 15 ALAS CB C 13 37.00 0.05 . 1 . . . . 15 ALAS CB . 15489 1 190 . 1 1 15 15 ALAS N N 15 119.62 0.05 . 1 . . . . 15 ALAS N . 15489 1 191 . 1 1 16 16 LYS H H 1 7.94 0.01 . 1 . . . . 16 LYS H . 15489 1 192 . 1 1 16 16 LYS HA H 1 4.26 0.01 . 1 . . . . 16 LYS HA . 15489 1 193 . 1 1 16 16 LYS HB2 H 1 1.82 0.01 . 1 . . . . 16 LYS HB2 . 15489 1 194 . 1 1 16 16 LYS HB3 H 1 1.82 0.01 . 1 . . . . 16 LYS HB3 . 15489 1 195 . 1 1 16 16 LYS HD2 H 1 1.68 0.01 . 1 . . . . 16 LYS HD2 . 15489 1 196 . 1 1 16 16 LYS HD3 H 1 1.68 0.01 . 1 . . . . 16 LYS HD3 . 15489 1 197 . 1 1 16 16 LYS HE2 H 1 2.97 0.01 . 1 . . . . 16 LYS HE2 . 15489 1 198 . 1 1 16 16 LYS HE3 H 1 2.97 0.01 . 1 . . . . 16 LYS HE3 . 15489 1 199 . 1 1 16 16 LYS HG2 H 1 1.46 0.01 . 2 . . . . 16 LYS HG2 . 15489 1 200 . 1 1 16 16 LYS HG3 H 1 1.37 0.01 . 2 . . . . 16 LYS HG3 . 15489 1 201 . 1 1 16 16 LYS CA C 13 57.20 0.05 . 1 . . . . 16 LYS CA . 15489 1 202 . 1 1 16 16 LYS CB C 13 32.50 0.05 . 1 . . . . 16 LYS CB . 15489 1 203 . 1 1 16 16 LYS CE C 13 41.90 0.05 . 1 . . . . 16 LYS CE . 15489 1 204 . 1 1 16 16 LYS CG C 13 25.00 0.05 . 1 . . . . 16 LYS CG . 15489 1 205 . 1 1 16 16 LYS N N 15 121.75 0.05 . 1 . . . . 16 LYS N . 15489 1 206 . 1 1 17 17 ABUX H H 1 8.68 0.01 . 1 . . . . 17 ABUX H . 15489 1 207 . 1 1 17 17 ABUX HA H 1 4.94 0.01 . 1 . . . . 17 ABUX HA . 15489 1 208 . 1 1 17 17 ABUX HB H 1 3.59 0.01 . 1 . . . . 17 ABUX HB . 15489 1 209 . 1 1 17 17 ABUX HG1 H 1 1.34 0.01 . 1 . . . . 17 ABUX HG1 . 15489 1 210 . 1 1 17 17 ABUX C C 13 175.20 0.10 . 1 . . . . 17 ABUX C . 15489 1 211 . 1 1 17 17 ABUX CA C 13 61.40 0.05 . 1 . . . . 17 ABUX CA . 15489 1 212 . 1 1 17 17 ABUX CB C 13 50.30 0.05 . 1 . . . . 17 ABUX CB . 15489 1 213 . 1 1 17 17 ABUX N N 15 116.96 0.05 . 1 . . . . 17 ABUX N . 15489 1 214 . 1 1 18 18 LEU HA H 1 4.63 0.01 . 1 . . . . 18 LEU HA . 15489 1 215 . 1 1 18 18 LEU HB2 H 1 1.83 0.01 . 2 . . . . 18 LEU HB2 . 15489 1 216 . 1 1 18 18 LEU HB3 H 1 1.59 0.01 . 2 . . . . 18 LEU HB3 . 15489 1 217 . 1 1 18 18 LEU HD11 H 1 0.97 0.01 . 2 . . . . 18 LEU HD1 . 15489 1 218 . 1 1 18 18 LEU HD12 H 1 0.97 0.01 . 2 . . . . 18 LEU HD1 . 15489 1 219 . 1 1 18 18 LEU HD13 H 1 0.97 0.01 . 2 . . . . 18 LEU HD1 . 15489 1 220 . 1 1 18 18 LEU HD21 H 1 0.91 0.01 . 2 . . . . 18 LEU HD2 . 15489 1 221 . 1 1 18 18 LEU HD22 H 1 0.91 0.01 . 2 . . . . 18 LEU HD2 . 15489 1 222 . 1 1 18 18 LEU HD23 H 1 0.91 0.01 . 2 . . . . 18 LEU HD2 . 15489 1 223 . 1 1 18 18 LEU HG H 1 1.50 0.01 . 1 . . . . 18 LEU HG . 15489 1 224 . 1 1 18 18 LEU CA C 13 55.60 0.05 . 1 . . . . 18 LEU CA . 15489 1 225 . 1 1 18 18 LEU CB C 13 40.60 0.05 . 1 . . . . 18 LEU CB . 15489 1 226 . 1 1 18 18 LEU CD1 C 13 24.00 0.05 . 2 . . . . 18 LEU CD1 . 15489 1 227 . 1 1 18 18 LEU CD2 C 13 25.00 0.05 . 2 . . . . 18 LEU CD2 . 15489 1 228 . 1 1 18 18 LEU CG C 13 27.30 0.05 . 1 . . . . 18 LEU CG . 15489 1 229 . 1 1 18 18 LEU N N 15 127.30 0.05 . 1 . . . . 18 LEU N . 15489 1 230 . 1 1 19 19 ABUX H H 1 9.37 0.01 . 1 . . . . 19 ABUX H . 15489 1 231 . 1 1 19 19 ABUX HA H 1 4.80 0.01 . 1 . . . . 19 ABUX HA . 15489 1 232 . 1 1 19 19 ABUX HB H 1 3.48 0.01 . 1 . . . . 19 ABUX HB . 15489 1 233 . 1 1 19 19 ABUX HG1 H 1 1.41 0.01 . 1 . . . . 19 ABUX HG1 . 15489 1 234 . 1 1 19 19 ABUX C C 13 175.20 0.20 . 1 . . . . 19 ABUX C . 15489 1 235 . 1 1 19 19 ABUX CA C 13 62.40 0.05 . 1 . . . . 19 ABUX CA . 15489 1 236 . 1 1 19 19 ABUX CB C 13 46.70 0.05 . 1 . . . . 19 ABUX CB . 15489 1 237 . 1 1 19 19 ABUX CG1 C 13 22.80 0.05 . 1 . . . . 19 ABUX CG1 . 15489 1 238 . 1 1 19 19 ABUX N N 15 121.36 0.05 . 1 . . . . 19 ABUX N . 15489 1 239 . 1 1 20 20 ALAS H H 1 7.78 0.01 . 1 . . . . 20 ALAS H . 15489 1 240 . 1 1 20 20 ALAS HA H 1 3.90 0.01 . 1 . . . . 20 ALAS HA . 15489 1 241 . 1 1 20 20 ALAS HB2 H 1 3.76 0.01 . 2 . . . . 20 ALAS HB2 . 15489 1 242 . 1 1 20 20 ALAS HB3 H 1 2.82 0.01 . 2 . . . . 20 ALAS HB3 . 15489 1 243 . 1 1 20 20 ALAS C C 13 175.10 0.10 . 1 . . . . 20 ALAS C . 15489 1 244 . 1 1 20 20 ALAS CA C 13 59.50 0.05 . 1 . . . . 20 ALAS CA . 15489 1 245 . 1 1 20 20 ALAS CB C 13 39.70 0.05 . 1 . . . . 20 ALAS CB . 15489 1 246 . 1 1 20 20 ALAS N N 15 121.33 0.05 . 1 . . . . 20 ALAS N . 15489 1 247 . 1 1 21 21 ILE H H 1 8.32 0.01 . 1 . . . . 21 ILE H . 15489 1 248 . 1 1 21 21 ILE HA H 1 4.40 0.01 . 1 . . . . 21 ILE HA . 15489 1 249 . 1 1 21 21 ILE HB H 1 2.00 0.01 . 1 . . . . 21 ILE HB . 15489 1 250 . 1 1 21 21 ILE HD11 H 1 0.87 0.01 . 1 . . . . 21 ILE HD1 . 15489 1 251 . 1 1 21 21 ILE HD12 H 1 0.87 0.01 . 1 . . . . 21 ILE HD1 . 15489 1 252 . 1 1 21 21 ILE HD13 H 1 0.87 0.01 . 1 . . . . 21 ILE HD1 . 15489 1 253 . 1 1 21 21 ILE HG12 H 1 1.33 0.01 . 2 . . . . 21 ILE HG12 . 15489 1 254 . 1 1 21 21 ILE HG13 H 1 1.08 0.01 . 2 . . . . 21 ILE HG13 . 15489 1 255 . 1 1 21 21 ILE HG21 H 1 0.89 0.01 . 1 . . . . 21 ILE HG2 . 15489 1 256 . 1 1 21 21 ILE HG22 H 1 0.89 0.01 . 1 . . . . 21 ILE HG2 . 15489 1 257 . 1 1 21 21 ILE HG23 H 1 0.89 0.01 . 1 . . . . 21 ILE HG2 . 15489 1 258 . 1 1 21 21 ILE C C 13 175.20 0.10 . 1 . . . . 21 ILE C . 15489 1 259 . 1 1 21 21 ILE CA C 13 60.80 0.05 . 1 . . . . 21 ILE CA . 15489 1 260 . 1 1 21 21 ILE CB C 13 37.80 0.05 . 1 . . . . 21 ILE CB . 15489 1 261 . 1 1 21 21 ILE CD1 C 13 13.50 0.05 . 1 . . . . 21 ILE CD1 . 15489 1 262 . 1 1 21 21 ILE CG1 C 13 26.90 0.05 . 1 . . . . 21 ILE CG1 . 15489 1 263 . 1 1 21 21 ILE CG2 C 13 17.90 0.05 . 1 . . . . 21 ILE CG2 . 15489 1 264 . 1 1 21 21 ILE N N 15 117.07 0.05 . 1 . . . . 21 ILE N . 15489 1 265 . 1 1 22 22 ALAS H H 1 8.03 0.01 . 1 . . . . 22 ALAS H . 15489 1 266 . 1 1 22 22 ALAS HA H 1 4.57 0.01 . 1 . . . . 22 ALAS HA . 15489 1 267 . 1 1 22 22 ALAS HB2 H 1 3.56 0.01 . 2 . . . . 22 ALAS HB2 . 15489 1 268 . 1 1 22 22 ALAS HB3 H 1 2.80 0.01 . 2 . . . . 22 ALAS HB3 . 15489 1 269 . 1 1 22 22 ALAS C C 13 175.00 0.10 . 1 . . . . 22 ALAS C . 15489 1 270 . 1 1 22 22 ALAS CA C 13 54.60 0.05 . 1 . . . . 22 ALAS CA . 15489 1 271 . 1 1 22 22 ALAS CB C 13 40.80 0.05 . 1 . . . . 22 ALAS CB . 15489 1 272 . 1 1 22 22 ALAS N N 15 122.24 0.05 . 1 . . . . 22 ALAS N . 15489 1 273 . 1 1 23 23 ABUX H H 1 8.55 0.01 . 1 . . . . 23 ABUX H . 15489 1 274 . 1 1 23 23 ABUX HA H 1 4.86 0.01 . 2 . . . . 23 ABUX HA . 15489 1 275 . 1 1 23 23 ABUX HB H 1 3.48 0.01 . 2 . . . . 23 ABUX HB . 15489 1 276 . 1 1 23 23 ABUX HG1 H 1 1.34 0.01 . 1 . . . . 23 ABUX HG1 . 15489 1 277 . 1 1 23 23 ABUX CA C 13 61.00 0.05 . 1 . . . . 23 ABUX CA . 15489 1 278 . 1 1 23 23 ABUX CB C 13 49.60 0.05 . 1 . . . . 23 ABUX CB . 15489 1 279 . 1 1 23 23 ABUX CG1 C 13 22.70 0.05 . 1 . . . . 23 ABUX CG1 . 15489 1 280 . 1 1 23 23 ABUX N N 15 113.12 0.05 . 1 . . . . 23 ABUX N . 15489 1 281 . 1 1 24 24 GLY H H 1 8.66 0.01 . 1 . . . . 24 GLY H . 15489 1 282 . 1 1 24 24 GLY HA2 H 1 4.16 0.01 . 2 . . . . 24 GLY HA2 . 15489 1 283 . 1 1 24 24 GLY HA3 H 1 3.64 0.01 . 2 . . . . 24 GLY HA3 . 15489 1 284 . 1 1 24 24 GLY CA C 13 46.30 0.05 . 1 . . . . 24 GLY CA . 15489 1 285 . 1 1 24 24 GLY N N 15 113.18 0.05 . 1 . . . . 24 GLY N . 15489 1 286 . 1 1 25 25 ALAS H H 1 8.85 0.01 . 1 . . . . 25 ALAS H . 15489 1 287 . 1 1 25 25 ALAS HA H 1 4.53 0.01 . 1 . . . . 25 ALAS HA . 15489 1 288 . 1 1 25 25 ALAS HB2 H 1 3.11 0.01 . 2 . . . . 25 ALAS HB2 . 15489 1 289 . 1 1 25 25 ALAS HB3 H 1 2.97 0.01 . 2 . . . . 25 ALAS HB3 . 15489 1 290 . 1 1 25 25 ALAS CA C 13 56.20 0.05 . 1 . . . . 25 ALAS CA . 15489 1 291 . 1 1 25 25 ALAS CB C 13 33.80 0.05 . 1 . . . . 25 ALAS CB . 15489 1 292 . 1 1 25 25 ALAS N N 15 126.25 0.05 . 1 . . . . 25 ALAS N . 15489 1 293 . 1 1 26 26 ALAS H H 1 8.24 0.01 . 1 . . . . 26 ALAS H . 15489 1 294 . 1 1 26 26 ALAS HA H 1 4.09 0.01 . 1 . . . . 26 ALAS HA . 15489 1 295 . 1 1 26 26 ALAS HB2 H 1 3.62 0.01 . 1 . . . . 26 ALAS HB2 . 15489 1 296 . 1 1 26 26 ALAS HB3 H 1 2.85 0.01 . 2 . . . . 26 ALAS HB3 . 15489 1 297 . 1 1 26 26 ALAS C C 13 173.30 0.10 . 2 . . . . 26 ALAS C . 15489 1 298 . 1 1 26 26 ALAS CA C 13 57.30 0.05 . 1 . . . . 26 ALAS CA . 15489 1 299 . 1 1 26 26 ALAS CB C 13 37.00 0.05 . 1 . . . . 26 ALAS CB . 15489 1 300 . 1 1 26 26 ALAS N N 15 119.74 0.05 . 1 . . . . 26 ALAS N . 15489 1 301 . 1 1 27 27 DHAX H H 1 9.11 0.01 . 1 . . . . 27 DHAX H . 15489 1 302 . 1 1 27 27 DHAX HB1 H 1 5.96 0.01 . 2 . . . . 27 DHAX HB1 . 15489 1 303 . 1 1 27 27 DHAX HB2 H 1 5.68 0.01 . 2 . . . . 27 DHAX HB2 . 15489 1 304 . 1 1 27 27 DHAX C C 13 168.30 0.05 . 1 . . . . 27 DHAX C . 15489 1 305 . 1 1 27 27 DHAX CA C 13 136.70 0.05 . 1 . . . . 27 DHAX CA . 15489 1 306 . 1 1 27 27 DHAX CB C 13 113.20 0.05 . 1 . . . . 27 DHAX CB . 15489 1 307 . 1 1 27 27 DHAX N N 15 123.00 0.05 . 1 . . . . 27 DHAX N . 15489 1 308 . 1 1 28 28 ASN H H 1 8.84 0.01 . 1 . . . . 28 ASN H . 15489 1 309 . 1 1 28 28 ASN HA H 1 4.69 0.01 . 1 . . . . 28 ASN HA . 15489 1 310 . 1 1 28 28 ASN HB2 H 1 2.95 0.01 . 2 . . . . 28 ASN HB2 . 15489 1 311 . 1 1 28 28 ASN HB3 H 1 2.72 0.01 . 2 . . . . 28 ASN HB3 . 15489 1 312 . 1 1 28 28 ASN HD21 H 1 7.60 0.01 . 1 . . . . 28 ASN HD21 . 15489 1 313 . 1 1 28 28 ASN HD22 H 1 6.89 0.01 . 1 . . . . 28 ASN HD22 . 15489 1 314 . 1 1 28 28 ASN CA C 13 53.40 0.05 . 1 . . . . 28 ASN CA . 15489 1 315 . 1 1 28 28 ASN CB C 13 37.40 0.05 . 1 . . . . 28 ASN CB . 15489 1 316 . 1 1 28 28 ASN CG C 13 177.90 0.10 . 1 . . . . 28 ASN CG . 15489 1 317 . 1 1 28 28 ASN N N 15 117.18 0.05 . 1 . . . . 28 ASN N . 15489 1 318 . 1 1 28 28 ASN ND2 N 15 112.13 0.05 . 1 . . . . 28 ASN ND2 . 15489 1 319 . 1 1 29 29 ALAS H H 1 8.29 0.01 . 1 . . . . 29 ALAS H . 15489 1 320 . 1 1 29 29 ALAS HA H 1 4.53 0.01 . 1 . . . . 29 ALAS HA . 15489 1 321 . 1 1 29 29 ALAS HB2 H 1 3.17 0.01 . 2 . . . . 29 ALAS HB2 . 15489 1 322 . 1 1 29 29 ALAS HB3 H 1 2.95 0.01 . 2 . . . . 29 ALAS HB3 . 15489 1 323 . 1 1 29 29 ALAS C C 13 174.50 0.10 . 1 . . . . 29 ALAS C . 15489 1 324 . 1 1 29 29 ALAS CA C 13 55.10 0.05 . 1 . . . . 29 ALAS CA . 15489 1 325 . 1 1 29 29 ALAS CB C 13 36.40 0.05 . 1 . . . . 29 ALAS CB . 15489 1 326 . 1 1 29 29 ALAS N N 15 118.22 0.05 . 1 . . . . 29 ALAS N . 15489 1 327 . 1 1 30 30 LYS H H 1 8.51 0.01 . 1 . . . . 30 LYS H . 15489 1 328 . 1 1 30 30 LYS HA H 1 4.33 0.01 . 1 . . . . 30 LYS HA . 15489 1 329 . 1 1 30 30 LYS HB2 H 1 1.91 0.01 . 2 . . . . 30 LYS HB2 . 15489 1 330 . 1 1 30 30 LYS HB3 H 1 1.77 0.01 . 2 . . . . 30 LYS HB3 . 15489 1 331 . 1 1 30 30 LYS HD2 H 1 1.66 0.01 . 1 . . . . 30 LYS HD2 . 15489 1 332 . 1 1 30 30 LYS HD3 H 1 1.66 0.01 . 1 . . . . 30 LYS HD3 . 15489 1 333 . 1 1 30 30 LYS HE2 H 1 2.96 0.01 . 1 . . . . 30 LYS HE2 . 15489 1 334 . 1 1 30 30 LYS HE3 H 1 2.96 0.01 . 1 . . . . 30 LYS HE3 . 15489 1 335 . 1 1 30 30 LYS HG2 H 1 1.42 0.01 . 1 . . . . 30 LYS HG2 . 15489 1 336 . 1 1 30 30 LYS HG3 H 1 1.42 0.01 . 1 . . . . 30 LYS HG3 . 15489 1 337 . 1 1 30 30 LYS CA C 13 56.40 0.05 . 1 . . . . 30 LYS CA . 15489 1 338 . 1 1 30 30 LYS CB C 13 32.80 0.05 . 1 . . . . 30 LYS CB . 15489 1 339 . 1 1 30 30 LYS CD C 13 29.10 0.05 . 1 . . . . 30 LYS CD . 15489 1 340 . 1 1 30 30 LYS CG C 13 25.00 0.05 . 1 . . . . 30 LYS CG . 15489 1 341 . 1 1 30 30 LYS N N 15 122.94 0.05 . 1 . . . . 30 LYS N . 15489 1 stop_ save_