data_2279 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2279 _Entry.Title ; NMR studies of lantibiotics Assignment of the 1H-NMR spectrum of nisin and identification of interresidual contacts ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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. Slijper . . . 2279 2 C. Hilbers . W. . 2279 3 R. Konings . N.H. . 2279 4 F. 'van de Ven' . J.M. . 2279 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2279 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 2279 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 5 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2279 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2279 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2279 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2279 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2279 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2279 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Slijper, M., Hilbers, C. W., Konings, R.N.H., van de Ven, F. J. M., "NMR studies of lantibiotics Assignment of the 1H-NMR spectrum of nisin and identification of interresidual contacts," FEBS Lett. 252 (1,2), 22-28 (1989). ; _Citation.Title ; NMR studies of lantibiotics Assignment of the 1H-NMR spectrum of nisin and identification of interresidual contacts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 252 _Citation.Journal_issue 1,2 _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 22 _Citation.Page_last 28 _Citation.Year 1989 _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. Slijper . . . 2279 1 2 C. Hilbers . W. . 2279 1 3 R. Konings . N.H. . 2279 1 4 F. 'van de Ven' . J.M. . 2279 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_nisin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_nisin _Assembly.Entry_ID 2279 _Assembly.ID 1 _Assembly.Name nisin _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 . _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 nisin 1 $nisin . . . . . . . . . 2279 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID nisin system 2279 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nisin _Entity.Sf_category entity _Entity.Sf_framecode nisin _Entity.Entry_ID 2279 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name nisin _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 ; IXXIXLXXPGXKXGALMGXN MKXAXXHXSIHVXK ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2014-08-27 loop_ _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 no BMRB 528 . nisin . . . . . 100.00 34 100.00 100.00 3.94e-02 . . . . 2279 1 no BMRB 529 . nisin . . . . . 100.00 34 100.00 100.00 3.94e-02 . . . . 2279 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID nisin common 2279 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 . ILE . 2279 1 2 . dzAbu . 2279 1 3 . Lan_DA . 2279 1 4 . ILE . 2279 1 5 . Delta_A . 2279 1 6 . LEU . 2279 1 7 . Lan_LA . 2279 1 8 . MeLanDAb . 2279 1 9 . PRO . 2279 1 10 . GLY . 2279 1 11 . MeLan_LA . 2279 1 12 . LYS . 2279 1 13 . MeLanDAb . 2279 1 14 . GLY . 2279 1 15 . ALA . 2279 1 16 . LEU . 2279 1 17 . MET . 2279 1 18 . GLY . 2279 1 19 . MeLan_LA . 2279 1 20 . ASN . 2279 1 21 . MET . 2279 1 22 . LYS . 2279 1 23 . MeLanDAb . 2279 1 24 . ALA . 2279 1 25 . MeLanDAb . 2279 1 26 . MeLan_LA . 2279 1 27 . HIS . 2279 1 28 . MeLan_LA . 2279 1 29 . SER . 2279 1 30 . ILE . 2279 1 31 . HIS . 2279 1 32 . VAL . 2279 1 33 . Delta_A . 2279 1 34 . LYS . 2279 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 . ILE 1 1 2279 1 . dzAbu 2 2 2279 1 . Lan_DA 3 3 2279 1 . ILE 4 4 2279 1 . Delta_A 5 5 2279 1 . LEU 6 6 2279 1 . Lan_LA 7 7 2279 1 . MeLanDAb 8 8 2279 1 . PRO 9 9 2279 1 . GLY 10 10 2279 1 . MeLan_LA 11 11 2279 1 . LYS 12 12 2279 1 . MeLanDAb 13 13 2279 1 . GLY 14 14 2279 1 . ALA 15 15 2279 1 . LEU 16 16 2279 1 . MET 17 17 2279 1 . GLY 18 18 2279 1 . MeLan_LA 19 19 2279 1 . ASN 20 20 2279 1 . MET 21 21 2279 1 . LYS 22 22 2279 1 . MeLanDAb 23 23 2279 1 . ALA 24 24 2279 1 . MeLanDAb 25 25 2279 1 . MeLan_LA 26 26 2279 1 . HIS 27 27 2279 1 . MeLan_LA 28 28 2279 1 . SER 29 29 2279 1 . ILE 30 30 2279 1 . HIS 31 31 2279 1 . VAL 32 32 2279 1 . Delta_A 33 33 2279 1 . LYS 34 34 2279 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 2279 _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 $nisin . 1358 organism . 'Lactococcus lactis' . . . Bacteria . Lactococcus lactis . . . . . . . . . . . . . . . . . . . . . 2279 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 2279 _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 $nisin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2279 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_dzAbu _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode dzAbu _Chem_comp.Entry_ID 2279 _Chem_comp.ID dzAbu _Chem_comp.Provenance . _Chem_comp.Name beta-methyl(Z)dehydroalanine _Chem_comp.Type non-polymer _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 . _Chem_comp.Aromatic . _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 'unknown chem comp' _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID beta-methyl(Z)dehydroalanine common 2279 dzAbu dzAbu abbreviation 2279 dzAbu stop_ save_ save_Lan_DA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode Lan_DA _Chem_comp.Entry_ID 2279 _Chem_comp.ID Lan_DA _Chem_comp.Provenance . _Chem_comp.Name 'meso-lanthionine D-alanine moiety' _Chem_comp.Type non-polymer _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 . _Chem_comp.Aromatic . _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 . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'meso-lanthionine D-alanine moiety' common 2279 Lan_DA Lan_DA abbreviation 2279 Lan_DA stop_ save_ save_Delta_A _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode Delta_A _Chem_comp.Entry_ID 2279 _Chem_comp.ID Delta_A _Chem_comp.Provenance . _Chem_comp.Name dehydroalanine _Chem_comp.Type non-polymer _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 . _Chem_comp.Aromatic . _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 . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID dehydroalanine common 2279 Delta_A Delta_A abbreviation 2279 Delta_A stop_ save_ save_Lan_LA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode Lan_LA _Chem_comp.Entry_ID 2279 _Chem_comp.ID Lan_LA _Chem_comp.Provenance . _Chem_comp.Name 'meso-lanthionine L-alanine moiety' _Chem_comp.Type non-polymer _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 . _Chem_comp.Aromatic . _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 . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'meso-lanthionine L-alanine moiety' common 2279 Lan_LA Lan_LA abbreviation 2279 Lan_LA stop_ save_ save_MeLanDAb _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode MeLanDAb _Chem_comp.Entry_ID 2279 _Chem_comp.ID MeLanDAb _Chem_comp.Provenance . _Chem_comp.Name '(2S, 3S, 6R)-3-methyllanthionine D-2-aminobutyric acid moiety' _Chem_comp.Type non-polymer _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 . _Chem_comp.Aromatic . _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 . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '(2S, 3S, 6R)-3-methyllanthionine D-2-aminobutyric acid moiety' common 2279 MeLanDAb MeLanDAb abbreviation 2279 MeLanDAb stop_ save_ save_MeLan_LA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode MeLan_LA _Chem_comp.Entry_ID 2279 _Chem_comp.ID MeLan_LA _Chem_comp.Provenance . _Chem_comp.Name '(2S, 3S, 6R)-3-methyllanthionine L-alanine moiety' _Chem_comp.Type non-polymer _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 . _Chem_comp.Aromatic . _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 . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '(2S, 3S, 6R)-3-methyllanthionine L-alanine moiety' common 2279 MeLan_LA MeLan_LA abbreviation 2279 MeLan_LA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2279 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2279 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . na 2279 1 temperature 280 . K 2279 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2279 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 2279 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2279 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2279 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2279 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2279 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 2279 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 ILE HA H 1 4.15 . . 1 . . . . . . . . 2279 1 2 . 1 1 1 1 ILE HB H 1 2.14 . . 1 . . . . . . . . 2279 1 3 . 1 1 1 1 ILE HG12 H 1 1.57 . . 2 . . . . . . . . 2279 1 4 . 1 1 1 1 ILE HG13 H 1 1.31 . . 2 . . . . . . . . 2279 1 5 . 1 1 1 1 ILE HG21 H 1 1.12 . . 1 . . . . . . . . 2279 1 6 . 1 1 1 1 ILE HG22 H 1 1.12 . . 1 . . . . . . . . 2279 1 7 . 1 1 1 1 ILE HG23 H 1 1.12 . . 1 . . . . . . . . 2279 1 8 . 1 1 1 1 ILE HD11 H 1 .99 . . 1 . . . . . . . . 2279 1 9 . 1 1 1 1 ILE HD12 H 1 .99 . . 1 . . . . . . . . 2279 1 10 . 1 1 1 1 ILE HD13 H 1 .99 . . 1 . . . . . . . . 2279 1 11 . 1 1 2 2 dzAbu H H 1 10.08 . . 1 . . . . . . . . 2279 1 12 . 1 1 2 2 dzAbu HB H 1 6.63 . . 1 . . . . . . . . 2279 1 13 . 1 1 2 2 dzAbu HG H 1 1.85 . . 1 . . . . . . . . 2279 1 14 . 1 1 3 3 Lan_DA H H 1 8.42 . . 1 . . . . . . . . 2279 1 15 . 1 1 3 3 Lan_DA HA H 1 4.61 . . 1 . . . . . . . . 2279 1 16 . 1 1 4 4 ILE H H 1 7.91 . . 1 . . . . . . . . 2279 1 17 . 1 1 4 4 ILE HA H 1 4.38 . . 1 . . . . . . . . 2279 1 18 . 1 1 4 4 ILE HB H 1 2.11 . . 1 . . . . . . . . 2279 1 19 . 1 1 4 4 ILE HG12 H 1 1.4 . . 2 . . . . . . . . 2279 1 20 . 1 1 4 4 ILE HG13 H 1 1.19 . . 2 . . . . . . . . 2279 1 21 . 1 1 4 4 ILE HG21 H 1 .95 . . 1 . . . . . . . . 2279 1 22 . 1 1 4 4 ILE HG22 H 1 .95 . . 1 . . . . . . . . 2279 1 23 . 1 1 4 4 ILE HG23 H 1 .95 . . 1 . . . . . . . . 2279 1 24 . 1 1 4 4 ILE HD11 H 1 .86 . . 1 . . . . . . . . 2279 1 25 . 1 1 4 4 ILE HD12 H 1 .86 . . 1 . . . . . . . . 2279 1 26 . 1 1 4 4 ILE HD13 H 1 .86 . . 1 . . . . . . . . 2279 1 27 . 1 1 5 5 Delta_A H H 1 10.11 . . 1 . . . . . . . . 2279 1 28 . 1 1 6 6 LEU H H 1 9.14 . . 1 . . . . . . . . 2279 1 29 . 1 1 6 6 LEU HA H 1 4.45 . . 1 . . . . . . . . 2279 1 30 . 1 1 6 6 LEU HB2 H 1 1.76 . . 1 . . . . . . . . 2279 1 31 . 1 1 6 6 LEU HB3 H 1 1.76 . . 1 . . . . . . . . 2279 1 32 . 1 1 6 6 LEU HG H 1 1.69 . . 1 . . . . . . . . 2279 1 33 . 1 1 6 6 LEU HD11 H 1 .94 . . 1 . . . . . . . . 2279 1 34 . 1 1 6 6 LEU HD12 H 1 .94 . . 1 . . . . . . . . 2279 1 35 . 1 1 6 6 LEU HD13 H 1 .94 . . 1 . . . . . . . . 2279 1 36 . 1 1 6 6 LEU HD21 H 1 .94 . . 1 . . . . . . . . 2279 1 37 . 1 1 6 6 LEU HD22 H 1 .94 . . 1 . . . . . . . . 2279 1 38 . 1 1 6 6 LEU HD23 H 1 .94 . . 1 . . . . . . . . 2279 1 39 . 1 1 7 7 Lan_LA H H 1 8.33 . . 1 . . . . . . . . 2279 1 40 . 1 1 7 7 Lan_LA HA H 1 4.52 . . 1 . . . . . . . . 2279 1 41 . 1 1 8 8 MeLanDAb HG H 1 1.32 . . 1 . . . . . . . . 2279 1 42 . 1 1 8 8 MeLanDAb HB H 1 3.62 . . 1 . . . . . . . . 2279 1 43 . 1 1 8 8 MeLanDAb HA H 1 5.16 . . 1 . . . . . . . . 2279 1 44 . 1 1 8 8 MeLanDAb H H 1 9.04 . . 1 . . . . . . . . 2279 1 45 . 1 1 9 9 PRO HA H 1 4.46 . . 1 . . . . . . . . 2279 1 46 . 1 1 9 9 PRO HB2 H 1 2.5 . . 2 . . . . . . . . 2279 1 47 . 1 1 9 9 PRO HB3 H 1 1.82 . . 2 . . . . . . . . 2279 1 48 . 1 1 9 9 PRO HG2 H 1 2.2 . . 2 . . . . . . . . 2279 1 49 . 1 1 9 9 PRO HG3 H 1 1.97 . . 2 . . . . . . . . 2279 1 50 . 1 1 9 9 PRO HD2 H 1 3.46 . . 1 . . . . . . . . 2279 1 51 . 1 1 9 9 PRO HD3 H 1 3.46 . . 1 . . . . . . . . 2279 1 52 . 1 1 10 10 GLY H H 1 8.74 . . 1 . . . . . . . . 2279 1 53 . 1 1 10 10 GLY HA2 H 1 3.53 . . 2 . . . . . . . . 2279 1 54 . 1 1 10 10 GLY HA3 H 1 4.48 . . 2 . . . . . . . . 2279 1 55 . 1 1 11 11 MeLan_LA HA H 1 4.04 . . 1 . . . . . . . . 2279 1 56 . 1 1 11 11 MeLan_LA H H 1 7.92 . . 1 . . . . . . . . 2279 1 57 . 1 1 12 12 LYS H H 1 8.8 . . 1 . . . . . . . . 2279 1 58 . 1 1 12 12 LYS HA H 1 4.32 . . 1 . . . . . . . . 2279 1 59 . 1 1 12 12 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 2279 1 60 . 1 1 12 12 LYS HB3 H 1 1.73 . . 2 . . . . . . . . 2279 1 61 . 1 1 12 12 LYS HG2 H 1 1.39 . . 1 . . . . . . . . 2279 1 62 . 1 1 12 12 LYS HG3 H 1 1.39 . . 1 . . . . . . . . 2279 1 63 . 1 1 12 12 LYS HD2 H 1 1.54 . . 1 . . . . . . . . 2279 1 64 . 1 1 12 12 LYS HD3 H 1 1.54 . . 1 . . . . . . . . 2279 1 65 . 1 1 12 12 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 2279 1 66 . 1 1 12 12 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 2279 1 67 . 1 1 12 12 LYS HZ1 H 1 7.65 . . 1 . . . . . . . . 2279 1 68 . 1 1 12 12 LYS HZ2 H 1 7.65 . . 1 . . . . . . . . 2279 1 69 . 1 1 12 12 LYS HZ3 H 1 7.65 . . 1 . . . . . . . . 2279 1 70 . 1 1 13 13 MeLanDAb HG H 1 1.36 . . 1 . . . . . . . . 2279 1 71 . 1 1 13 13 MeLanDAb HB H 1 3.67 . . 1 . . . . . . . . 2279 1 72 . 1 1 13 13 MeLanDAb HA H 1 4.62 . . 1 . . . . . . . . 2279 1 73 . 1 1 13 13 MeLanDAb H H 1 8.63 . . 1 . . . . . . . . 2279 1 74 . 1 1 14 14 GLY H H 1 8.35 . . 1 . . . . . . . . 2279 1 75 . 1 1 14 14 GLY HA2 H 1 4.08 . . 2 . . . . . . . . 2279 1 76 . 1 1 14 14 GLY HA3 H 1 4.18 . . 2 . . . . . . . . 2279 1 77 . 1 1 15 15 ALA H H 1 8.77 . . 1 . . . . . . . . 2279 1 78 . 1 1 15 15 ALA HA H 1 4.24 . . 1 . . . . . . . . 2279 1 79 . 1 1 15 15 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 2279 1 80 . 1 1 15 15 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 2279 1 81 . 1 1 15 15 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 2279 1 82 . 1 1 16 16 LEU H H 1 8.66 . . 1 . . . . . . . . 2279 1 83 . 1 1 16 16 LEU HA H 1 4.36 . . 1 . . . . . . . . 2279 1 84 . 1 1 16 16 LEU HB2 H 1 1.78 . . 1 . . . . . . . . 2279 1 85 . 1 1 16 16 LEU HB3 H 1 1.78 . . 1 . . . . . . . . 2279 1 86 . 1 1 16 16 LEU HG H 1 1.67 . . 1 . . . . . . . . 2279 1 87 . 1 1 16 16 LEU HD11 H 1 .91 . . 1 . . . . . . . . 2279 1 88 . 1 1 16 16 LEU HD12 H 1 .91 . . 1 . . . . . . . . 2279 1 89 . 1 1 16 16 LEU HD13 H 1 .91 . . 1 . . . . . . . . 2279 1 90 . 1 1 16 16 LEU HD21 H 1 .91 . . 1 . . . . . . . . 2279 1 91 . 1 1 16 16 LEU HD22 H 1 .91 . . 1 . . . . . . . . 2279 1 92 . 1 1 16 16 LEU HD23 H 1 .91 . . 1 . . . . . . . . 2279 1 93 . 1 1 17 17 MET H H 1 7.85 . . 1 . . . . . . . . 2279 1 94 . 1 1 17 17 MET HA H 1 4.71 . . 1 . . . . . . . . 2279 1 95 . 1 1 17 17 MET HB2 H 1 2.34 . . 2 . . . . . . . . 2279 1 96 . 1 1 17 17 MET HB3 H 1 2.13 . . 2 . . . . . . . . 2279 1 97 . 1 1 17 17 MET HG2 H 1 2.64 . . 2 . . . . . . . . 2279 1 98 . 1 1 17 17 MET HG3 H 1 2.43 . . 2 . . . . . . . . 2279 1 99 . 1 1 18 18 GLY H H 1 8.2 . . 1 . . . . . . . . 2279 1 100 . 1 1 18 18 GLY HA2 H 1 3.85 . . 2 . . . . . . . . 2279 1 101 . 1 1 18 18 GLY HA3 H 1 4.11 . . 2 . . . . . . . . 2279 1 102 . 1 1 19 19 MeLan_LA HA H 1 4.51 . . 1 . . . . . . . . 2279 1 103 . 1 1 19 19 MeLan_LA H H 1 7.74 . . 1 . . . . . . . . 2279 1 104 . 1 1 20 20 ASN H H 1 8.7 . . 1 . . . . . . . . 2279 1 105 . 1 1 20 20 ASN HA H 1 4.66 . . 1 . . . . . . . . 2279 1 106 . 1 1 20 20 ASN HB2 H 1 2.86 . . 2 . . . . . . . . 2279 1 107 . 1 1 20 20 ASN HB3 H 1 2.82 . . 2 . . . . . . . . 2279 1 108 . 1 1 20 20 ASN HD21 H 1 7.72 . . 2 . . . . . . . . 2279 1 109 . 1 1 20 20 ASN HD22 H 1 7.05 . . 2 . . . . . . . . 2279 1 110 . 1 1 21 21 MET H H 1 8.45 . . 1 . . . . . . . . 2279 1 111 . 1 1 21 21 MET HA H 1 4.52 . . 1 . . . . . . . . 2279 1 112 . 1 1 21 21 MET HB2 H 1 2.16 . . 2 . . . . . . . . 2279 1 113 . 1 1 21 21 MET HB3 H 1 2.01 . . 2 . . . . . . . . 2279 1 114 . 1 1 21 21 MET HG2 H 1 2.63 . . 2 . . . . . . . . 2279 1 115 . 1 1 21 21 MET HG3 H 1 2.53 . . 2 . . . . . . . . 2279 1 116 . 1 1 22 22 LYS H H 1 8.58 . . 1 . . . . . . . . 2279 1 117 . 1 1 22 22 LYS HA H 1 4.31 . . 1 . . . . . . . . 2279 1 118 . 1 1 22 22 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 2279 1 119 . 1 1 22 22 LYS HB3 H 1 1.74 . . 2 . . . . . . . . 2279 1 120 . 1 1 22 22 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 2279 1 121 . 1 1 22 22 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 2279 1 122 . 1 1 22 22 LYS HD2 H 1 1.53 . . 1 . . . . . . . . 2279 1 123 . 1 1 22 22 LYS HD3 H 1 1.53 . . 1 . . . . . . . . 2279 1 124 . 1 1 22 22 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 2279 1 125 . 1 1 22 22 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 2279 1 126 . 1 1 22 22 LYS HZ1 H 1 7.64 . . 1 . . . . . . . . 2279 1 127 . 1 1 22 22 LYS HZ2 H 1 7.64 . . 1 . . . . . . . . 2279 1 128 . 1 1 22 22 LYS HZ3 H 1 7.64 . . 1 . . . . . . . . 2279 1 129 . 1 1 23 23 MeLanDAb HG H 1 1.37 . . 1 . . . . . . . . 2279 1 130 . 1 1 23 23 MeLanDAb HB H 1 3.58 . . 1 . . . . . . . . 2279 1 131 . 1 1 23 23 MeLanDAb HA H 1 5.13 . . 1 . . . . . . . . 2279 1 132 . 1 1 23 23 MeLanDAb H H 1 9.01 . . 1 . . . . . . . . 2279 1 133 . 1 1 24 24 ALA H H 1 8.34 . . 1 . . . . . . . . 2279 1 134 . 1 1 24 24 ALA HA H 1 4.65 . . 1 . . . . . . . . 2279 1 135 . 1 1 24 24 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 2279 1 136 . 1 1 24 24 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 2279 1 137 . 1 1 24 24 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 2279 1 138 . 1 1 25 25 MeLanDAb HG H 1 1.47 . . 1 . . . . . . . . 2279 1 139 . 1 1 25 25 MeLanDAb HB H 1 3.55 . . 1 . . . . . . . . 2279 1 140 . 1 1 25 25 MeLanDAb HA H 1 4.77 . . 1 . . . . . . . . 2279 1 141 . 1 1 25 25 MeLanDAb H H 1 9.32 . . 1 . . . . . . . . 2279 1 142 . 1 1 26 26 MeLan_LA HA H 1 3.86 . . 1 . . . . . . . . 2279 1 143 . 1 1 26 26 MeLan_LA H H 1 7.9 . . 1 . . . . . . . . 2279 1 144 . 1 1 27 27 HIS H H 1 8.86 . . 1 . . . . . . . . 2279 1 145 . 1 1 27 27 HIS HB2 H 1 3.38 . . 2 . . . . . . . . 2279 1 146 . 1 1 27 27 HIS HB3 H 1 3.08 . . 2 . . . . . . . . 2279 1 147 . 1 1 27 27 HIS HD2 H 1 8.65 . . 1 . . . . . . . . 2279 1 148 . 1 1 27 27 HIS HE1 H 1 7.35 . . 1 . . . . . . . . 2279 1 149 . 1 1 28 28 MeLan_LA HA H 1 4.44 . . 1 . . . . . . . . 2279 1 150 . 1 1 28 28 MeLan_LA H H 1 8.04 . . 1 . . . . . . . . 2279 1 151 . 1 1 29 29 SER H H 1 8.6 . . 1 . . . . . . . . 2279 1 152 . 1 1 29 29 SER HA H 1 4.48 . . 1 . . . . . . . . 2279 1 153 . 1 1 29 29 SER HB2 H 1 3.86 . . 1 . . . . . . . . 2279 1 154 . 1 1 29 29 SER HB3 H 1 3.86 . . 1 . . . . . . . . 2279 1 155 . 1 1 30 30 ILE H H 1 8.33 . . 1 . . . . . . . . 2279 1 156 . 1 1 30 30 ILE HA H 1 4.19 . . 1 . . . . . . . . 2279 1 157 . 1 1 30 30 ILE HB H 1 1.86 . . 1 . . . . . . . . 2279 1 158 . 1 1 30 30 ILE HG12 H 1 1.4 . . 2 . . . . . . . . 2279 1 159 . 1 1 30 30 ILE HG13 H 1 1.18 . . 2 . . . . . . . . 2279 1 160 . 1 1 30 30 ILE HG21 H 1 .87 . . 1 . . . . . . . . 2279 1 161 . 1 1 30 30 ILE HG22 H 1 .87 . . 1 . . . . . . . . 2279 1 162 . 1 1 30 30 ILE HG23 H 1 .87 . . 1 . . . . . . . . 2279 1 163 . 1 1 30 30 ILE HD11 H 1 .86 . . 1 . . . . . . . . 2279 1 164 . 1 1 30 30 ILE HD12 H 1 .86 . . 1 . . . . . . . . 2279 1 165 . 1 1 30 30 ILE HD13 H 1 .86 . . 1 . . . . . . . . 2279 1 166 . 1 1 31 31 HIS H H 1 8.82 . . 1 . . . . . . . . 2279 1 167 . 1 1 31 31 HIS HA H 1 4.78 . . 1 . . . . . . . . 2279 1 168 . 1 1 31 31 HIS HB2 H 1 3.23 . . 2 . . . . . . . . 2279 1 169 . 1 1 31 31 HIS HB3 H 1 3.18 . . 2 . . . . . . . . 2279 1 170 . 1 1 31 31 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 2279 1 171 . 1 1 31 31 HIS HE1 H 1 7.3 . . 1 . . . . . . . . 2279 1 172 . 1 1 32 32 VAL H H 1 8.5 . . 1 . . . . . . . . 2279 1 173 . 1 1 32 32 VAL HA H 1 4.18 . . 1 . . . . . . . . 2279 1 174 . 1 1 32 32 VAL HB H 1 2.09 . . 1 . . . . . . . . 2279 1 175 . 1 1 32 32 VAL HG11 H 1 .97 . . 1 . . . . . . . . 2279 1 176 . 1 1 32 32 VAL HG12 H 1 .97 . . 1 . . . . . . . . 2279 1 177 . 1 1 32 32 VAL HG13 H 1 .97 . . 1 . . . . . . . . 2279 1 178 . 1 1 32 32 VAL HG21 H 1 .97 . . 1 . . . . . . . . 2279 1 179 . 1 1 32 32 VAL HG22 H 1 .97 . . 1 . . . . . . . . 2279 1 180 . 1 1 32 32 VAL HG23 H 1 .97 . . 1 . . . . . . . . 2279 1 181 . 1 1 33 33 Delta_A H H 1 9.84 . . 1 . . . . . . . . 2279 1 182 . 1 1 33 33 Delta_A HBC H 1 5.73 . . 1 . . . . . . . . 2279 1 183 . 1 1 33 33 Delta_A HBT H 1 5.73 . . 1 . . . . . . . . 2279 1 184 . 1 1 34 34 LYS H H 1 8.34 . . 1 . . . . . . . . 2279 1 185 . 1 1 34 34 LYS HA H 1 4.32 . . 1 . . . . . . . . 2279 1 186 . 1 1 34 34 LYS HB2 H 1 1.85 . . 2 . . . . . . . . 2279 1 187 . 1 1 34 34 LYS HB3 H 1 1.74 . . 2 . . . . . . . . 2279 1 188 . 1 1 34 34 LYS HG2 H 1 1.37 . . 1 . . . . . . . . 2279 1 189 . 1 1 34 34 LYS HG3 H 1 1.37 . . 1 . . . . . . . . 2279 1 190 . 1 1 34 34 LYS HD2 H 1 1.48 . . 1 . . . . . . . . 2279 1 191 . 1 1 34 34 LYS HD3 H 1 1.48 . . 1 . . . . . . . . 2279 1 192 . 1 1 34 34 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 2279 1 193 . 1 1 34 34 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 2279 1 194 . 1 1 34 34 LYS HZ1 H 1 7.65 . . 1 . . . . . . . . 2279 1 195 . 1 1 34 34 LYS HZ2 H 1 7.65 . . 1 . . . . . . . . 2279 1 196 . 1 1 34 34 LYS HZ3 H 1 7.65 . . 1 . . . . . . . . 2279 1 stop_ save_