data_51880 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51880 _Entry.Title ; Assignments for plectasin in complex with Lipid II in membranes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-20 _Entry.Accession_date 2023-03-20 _Entry.Last_release_date 2023-03-20 _Entry.Original_release_date 2023-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Maik Derks . G.N. . 0000-0001-8962-5362 51880 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 8 51880 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 197 51880 '15N chemical shifts' 202 51880 '1H chemical shifts' 202 51880 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-05-02 . original BMRB . 51880 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51880 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1038/s41564-024-01696-9 _Citation.Full_citation . _Citation.Title ; Host defence peptide plectasin targets bacterial cell wall precursor lipid II by a calcium-sensitive supramolecular mechanism ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Microbiol.' _Citation.Journal_name_full 'Nature Microbiology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Maik Derks . G.N. . . 51880 1 2 Shehrazade Jekhmane . . . . 51880 1 3 Sourav Maity . . . . 51880 1 4 Cornelis Slingerland . J. . . 51880 1 5 Kamaleddin Tehrani . H.M.E. . . 51880 1 6 Joao Medeiros-Silva . . . . 51880 1 7 Benjamin Vermeer . . . . 51880 1 8 Danique Ammerlaan . . . . 51880 1 9 Vicky Charitou . . . . 51880 1 10 Michael 'van der Weijde' . . . . 51880 1 11 Barend Elenbaas . O.W. . . 51880 1 12 Rhythm Shukla . . . . 51880 1 13 Celine Fetz . . . . 51880 1 14 Ruud Cox . . . . 51880 1 15 Joseph Lorent . H.F.F. . . 51880 1 16 Marc Baldus . . . . 51880 1 17 Markus Kunzler . . . . 51880 1 18 Moreno Lelli . . . . 51880 1 19 Stephen Cochrane . . . . 51880 1 20 Nathaniel Martin . . . . 51880 1 21 Wouter Roos . H. . . 51880 1 22 Eefjan Breukink . . . . 51880 1 23 Markus Weingarth . . . . 51880 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Antibiotics 51880 1 'Lipid II' 51880 1 Plectasin 51880 1 'Solid state NMR' 51880 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51880 _Assembly.ID 1 _Assembly.Name 'Plectasin in complex with Lipid II in membranes' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 Plectasin 1 $entity_1 . . yes native no no . . . 51880 1 2 'Lipid II' 2 $entity_2 . . yes native no no . . . 51880 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 51880 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 51880 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 51880 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51880 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GFGCNGPWDEDDMQCHNHCK SIKGYKGGYCAKGGFVCKCY ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . 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 . GLY . 51880 1 2 . PHE . 51880 1 3 . GLY . 51880 1 4 . CYS . 51880 1 5 . ASN . 51880 1 6 . GLY . 51880 1 7 . PRO . 51880 1 8 . TRP . 51880 1 9 . ASP . 51880 1 10 . GLU . 51880 1 11 . ASP . 51880 1 12 . ASP . 51880 1 13 . MET . 51880 1 14 . GLN . 51880 1 15 . CYS . 51880 1 16 . HIS . 51880 1 17 . ASN . 51880 1 18 . HIS . 51880 1 19 . CYS . 51880 1 20 . LYS . 51880 1 21 . SER . 51880 1 22 . ILE . 51880 1 23 . LYS . 51880 1 24 . GLY . 51880 1 25 . TYR . 51880 1 26 . LYS . 51880 1 27 . GLY . 51880 1 28 . GLY . 51880 1 29 . TYR . 51880 1 30 . CYS . 51880 1 31 . ALA . 51880 1 32 . LYS . 51880 1 33 . GLY . 51880 1 34 . GLY . 51880 1 35 . PHE . 51880 1 36 . VAL . 51880 1 37 . CYS . 51880 1 38 . LYS . 51880 1 39 . CYS . 51880 1 40 . TYR . 51880 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 . GLY 1 1 51880 1 . PHE 2 2 51880 1 . GLY 3 3 51880 1 . CYS 4 4 51880 1 . ASN 5 5 51880 1 . GLY 6 6 51880 1 . PRO 7 7 51880 1 . TRP 8 8 51880 1 . ASP 9 9 51880 1 . GLU 10 10 51880 1 . ASP 11 11 51880 1 . ASP 12 12 51880 1 . MET 13 13 51880 1 . GLN 14 14 51880 1 . CYS 15 15 51880 1 . HIS 16 16 51880 1 . ASN 17 17 51880 1 . HIS 18 18 51880 1 . CYS 19 19 51880 1 . LYS 20 20 51880 1 . SER 21 21 51880 1 . ILE 22 22 51880 1 . LYS 23 23 51880 1 . GLY 24 24 51880 1 . TYR 25 25 51880 1 . LYS 26 26 51880 1 . GLY 27 27 51880 1 . GLY 28 28 51880 1 . TYR 29 29 51880 1 . CYS 30 30 51880 1 . ALA 31 31 51880 1 . LYS 32 32 51880 1 . GLY 33 33 51880 1 . GLY 34 34 51880 1 . PHE 35 35 51880 1 . VAL 36 36 51880 1 . CYS 37 37 51880 1 . LYS 38 38 51880 1 . CYS 39 39 51880 1 . TYR 40 40 51880 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51880 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; AXKXXXX ; _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 yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 ; ALA-FGA-LYS-DAL-DAL-MUB-NAG. SMILES: OP(OP(O[C@@H]1[C@H](NC(C)=O)[C@@H](O[C@@H](C(N[C@@H](C)C(N[C@@H](C(O)=O)CCC(N[C@H](C(N[C@@H](C(N[C@H](C)C(O)=O)=O)C)=O)CCCCN)=O)=O)=O)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O1)(O)=O)(OC/C=C(C)\CC/C=C(C)\CC/C=C(C)\CC/C=C(C)\CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(C)/CC/C=C(CC/C=C(C)/C)/C)/C)/C)\C)/C)=O. ; _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 . ALA . 51880 2 2 . FGA . 51880 2 3 . LYS . 51880 2 4 . DAL . 51880 2 5 . DAL . 51880 2 6 . MUB . 51880 2 7 . NAG . 51880 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 51880 2 . FGA 2 2 51880 2 . LYS 3 3 51880 2 . DAL 4 4 51880 2 . DAL 5 5 51880 2 . MUB 6 6 51880 2 . NAG 7 7 51880 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51880 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli 'SHuffle express T7 (NEB)' . . . . . . . . . . . 'Produced as fusion protein with N-terminal SUMO' 51880 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51880 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli SHuffle . . plasmid . . pET-SUMO . . . 51880 1 2 2 $entity_2 . 'enzymatic semisynthesis' . . . . . . . . . plasmid . . . . . . 51880 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 51880 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _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_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)N SMILES 'OpenEye OEToolkits' 1.5.0 51880 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 51880 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51880 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 51880 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 51880 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 51880 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 51880 DAL 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 '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51880 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 51880 DAL 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 N N N N . N . . N 0 . . . 1 N N . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 51880 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 51880 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 51880 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 51880 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 51880 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 51880 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 51880 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 51880 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 51880 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 51880 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 51880 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 51880 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 51880 DAL 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 N N 1 . 51880 DAL 2 . SING N H N N 2 . 51880 DAL 3 . SING N H2 N N 3 . 51880 DAL 4 . SING CA CB N N 4 . 51880 DAL 5 . SING CA C N N 5 . 51880 DAL 6 . SING CA HA N N 6 . 51880 DAL 7 . SING CB HB1 N N 7 . 51880 DAL 8 . SING CB HB2 N N 8 . 51880 DAL 9 . SING CB HB3 N N 9 . 51880 DAL 10 . DOUB C O N N 10 . 51880 DAL 11 . SING C OXT N N 11 . 51880 DAL 12 . SING OXT HXT N N 12 . 51880 DAL stop_ save_ save_chem_comp_FGA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FGA _Chem_comp.Entry_ID 51880 _Chem_comp.ID FGA _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-D-GLUTAMIC ACID' _Chem_comp.Type 'D-GAMMA-PEPTIDE, C-DELTA LINKING' _Chem_comp.BMRB_code FGA _Chem_comp.PDB_code FGA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code FGA _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'D-GLUTAMIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _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_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 C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 51880 FGA C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 51880 FGA InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 51880 FGA N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 51880 FGA N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 51880 FGA O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 51880 FGA WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 51880 FGA 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 '(2R)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 51880 FGA 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 51880 FGA 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 N N N N . N . . N 0 . . . 1 N N . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 51880 FGA CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 51880 FGA C C C C . C . . N 0 . . . 1 N N . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 51880 FGA O O O O . O . . N 0 . . . 1 N N . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 51880 FGA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 51880 FGA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 51880 FGA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 51880 FGA OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 51880 FGA OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 N Y . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 51880 FGA OXT OXT OXT OXT . O . . N 0 . . . 1 N N . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 51880 FGA H H H H . H . . N 0 . . . 1 N N . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 51880 FGA H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 51880 FGA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 51880 FGA HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 51880 FGA HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 51880 FGA HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 51880 FGA HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 51880 FGA HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N Y . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 51880 FGA HXT HXT HXT HXT . H . . N 0 . . . 1 N N . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 51880 FGA 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 N N 1 . 51880 FGA 2 . SING N H N N 2 . 51880 FGA 3 . SING N H2 N N 3 . 51880 FGA 4 . SING CA C N N 4 . 51880 FGA 5 . SING CA CB N N 5 . 51880 FGA 6 . SING CA HA N N 6 . 51880 FGA 7 . DOUB C O N N 7 . 51880 FGA 8 . SING C OXT N N 8 . 51880 FGA 9 . SING CB CG N N 9 . 51880 FGA 10 . SING CB HB2 N N 10 . 51880 FGA 11 . SING CB HB3 N N 11 . 51880 FGA 12 . SING CG CD N N 12 . 51880 FGA 13 . SING CG HG2 N N 13 . 51880 FGA 14 . SING CG HG3 N N 14 . 51880 FGA 15 . DOUB CD OE1 N N 15 . 51880 FGA 16 . SING CD OE2 N N 16 . 51880 FGA 17 . SING OE2 HE2 N N 17 . 51880 FGA 18 . SING OXT HXT N N 18 . 51880 FGA stop_ save_ save_chem_comp_MUB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MUB _Chem_comp.Entry_ID 51880 _Chem_comp.ID MUB _Chem_comp.Provenance PDB _Chem_comp.Name 'N-ACETYLMURAMIC ACID' _Chem_comp.Type 'D-SACCHARIDE, ALPHA LINKING' _Chem_comp.BMRB_code MUB _Chem_comp.PDB_code MUB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MUB _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 'C11 H19 N O8' _Chem_comp.Formula_weight 293.270 _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 no _Chem_comp.Ideal_coordinates_details 'OpenEye/OEToolkits V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _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_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)OC1C(C(OC(C1O)CO)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 51880 MUB C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 51880 MUB C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51880 MUB C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 51880 MUB ; InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1 ; InChI InChI 1.03 51880 MUB MNLRQHMNZILYPY-MDMHTWEWSA-N InChIKey InChI 1.03 51880 MUB O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 51880 MUB 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 '(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51880 MUB 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 51880 MUB MurNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 51880 MUB a-D-GlcpNAc3 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 51880 MUB stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' alpha PDB . 51880 MUB 'CARBOHYDRATE ISOMER' D PDB . 51880 MUB 'CARBOHYDRATE RING' pyranose PDB . 51880 MUB 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 C1 C1 C1 C1 . C . . S 0 . . . 1 N N . . . . -0.744 . 9.346 . -2.817 . 1.370 2.611 1.828 1 . 51880 MUB C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . -0.305 . 10.579 . -3.591 . 1.297 1.601 0.676 2 . 51880 MUB C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . -0.257 . 10.290 . -5.081 . 0.157 0.600 0.905 3 . 51880 MUB C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 0.439 . 8.944 . -5.283 . -1.154 1.294 1.291 4 . 51880 MUB C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . -0.371 . 7.833 . -4.636 . -0.979 2.416 2.329 5 . 51880 MUB C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 0.516 . 6.858 . -3.884 . -0.872 1.912 3.767 6 . 51880 MUB C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . -2.258 . 11.901 . -4.031 . 1.679 1.779 -1.778 7 . 51880 MUB C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . -3.084 . 13.120 . -3.691 . 1.401 2.630 -2.973 8 . 51880 MUB C9 C9 C9 C9 . C . . R 0 . . . 1 N N . . . . 1.631 . 11.693 . -4.967 . -0.056 -1.583 1.745 9 . 51880 MUB C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 2.932 . 10.928 . -5.153 . 0.888 -2.408 0.896 10 . 51880 MUB C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 1.694 . 13.023 . -4.221 . -0.272 -2.220 3.106 11 . 51880 MUB O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . -1.711 . 9.690 . -1.887 . 2.406 3.552 1.554 12 . 51880 MUB O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 0.469 . 11.347 . -5.743 . 0.523 -0.304 1.947 13 . 51880 MUB O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 0.651 . 8.619 . -6.670 . -1.709 1.864 0.102 14 . 51880 MUB O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -1.322 . 8.373 . -3.693 . 0.119 3.275 1.999 15 . 51880 MUB O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . -0.222 . 6.098 . -2.935 . -2.062 1.217 4.089 16 . 51880 MUB O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . -2.763 . 10.998 . -4.697 . 2.329 0.748 -1.909 17 . 51880 MUB O11 O11 O11 O11 . O . . N 0 . . . 1 N N . . . . 3.086 . 9.857 . -4.396 . 0.394 -3.645 0.631 18 . 51880 MUB O10 O10 O10 O10 . O . . N 0 . . . 1 N N . . . . 3.844 . 11.436 . -5.804 . 1.983 -2.029 0.500 19 . 51880 MUB N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . -1.164 . 11.712 . -3.327 . 1.148 2.270 -0.600 20 . 51880 MUB H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . 0.134 . 8.959 . -2.289 . 1.640 2.111 2.764 21 . 51880 MUB H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . 0.683 . 10.860 . -3.196 . 2.256 1.073 0.614 22 . 51880 MUB HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . -0.796 . 12.463 . -2.812 . 0.627 3.142 -0.630 23 . 51880 MUB H81 H81 H81 1H8 . H . . N 0 . . . 1 N N . . . . -3.920 . 13.186 . -4.361 . 2.323 2.982 -3.463 24 . 51880 MUB H82 H82 H82 2H8 . H . . N 0 . . . 1 N N . . . . -2.454 . 13.993 . -3.787 . 0.844 2.089 -3.754 25 . 51880 MUB H83 H83 H83 3H8 . H . . N 0 . . . 1 N N . . . . -3.431 . 13.035 . -2.675 . 0.812 3.541 -2.776 26 . 51880 MUB H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -1.271 . 10.215 . -5.557 . 0.008 -0.001 0.000 27 . 51880 MUB H9 H9 H9 9H . H . . N 0 . . . 1 N N . . . . 1.140 . 10.966 . -4.250 . -1.004 -1.446 1.214 28 . 51880 MUB H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 1.329 . 13.821 . -4.870 . 0.300 -3.150 3.198 29 . 51880 MUB H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 2.698 . 13.222 . -3.966 . -1.327 -2.480 3.245 30 . 51880 MUB H113 H113 H113 3H11 . H . . N 0 . . . 0 N N . . . . 1.104 . 12.949 . -3.310 . 0.032 -1.554 3.920 31 . 51880 MUB H4A H4A H4A 4H . H . . N 0 . . . 1 N N . . . . 1.417 . 9.225 . -4.828 . -1.881 0.562 1.662 32 . 51880 MUB H5 H5 H5 5H . H . . N 0 . . . 1 N N . . . . -0.901 . 7.247 . -5.403 . -1.866 3.059 2.290 33 . 51880 MUB H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 1.390 . 7.316 . -3.397 . -0.750 2.754 4.447 34 . 51880 MUB H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 0.937 . 6.230 . -4.710 . -0.023 1.235 3.861 35 . 51880 MUB HO6 HO6 HO6 6HO . H . . N 0 . . . 1 N Y . . . . -0.679 . 6.623 . -2.264 . -2.491 1.705 4.813 36 . 51880 MUB H4 H4 H4 H4 . H . . N 0 . . . 1 N Y . . . . 1.084 . 7.782 . -6.795 . -1.965 1.121 -0.466 37 . 51880 MUB H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 3.899 . 9.379 . -4.512 . 0.979 -4.221 0.095 38 . 51880 MUB HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . -1.985 . 8.920 . -1.403 . 3.054 3.094 0.997 39 . 51880 MUB 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 C1 C2 N N 1 . 51880 MUB 2 . SING C2 C3 N N 2 . 51880 MUB 3 . SING C3 C4 N N 3 . 51880 MUB 4 . SING C4 C5 N N 4 . 51880 MUB 5 . SING C5 C6 N N 5 . 51880 MUB 6 . SING C7 C8 N N 6 . 51880 MUB 7 . SING C9 C10 N N 7 . 51880 MUB 8 . SING C9 C11 N N 8 . 51880 MUB 9 . SING C1 O1 N N 9 . 51880 MUB 10 . SING C3 O3 N N 10 . 51880 MUB 11 . SING C9 O3 N N 11 . 51880 MUB 12 . SING C4 O4 N N 12 . 51880 MUB 13 . SING C1 O5 N N 13 . 51880 MUB 14 . SING C5 O5 N N 14 . 51880 MUB 15 . SING C6 O6 N N 15 . 51880 MUB 16 . DOUB C7 O7 N N 16 . 51880 MUB 17 . SING C10 O11 N N 17 . 51880 MUB 18 . DOUB C10 O10 N N 18 . 51880 MUB 19 . SING C2 N2 N N 19 . 51880 MUB 20 . SING C7 N2 N N 20 . 51880 MUB 21 . SING C1 H1 N N 21 . 51880 MUB 22 . SING C2 H2 N N 22 . 51880 MUB 23 . SING N2 HN2 N N 23 . 51880 MUB 24 . SING C8 H81 N N 24 . 51880 MUB 25 . SING C8 H82 N N 25 . 51880 MUB 26 . SING C8 H83 N N 26 . 51880 MUB 27 . SING C3 H3 N N 27 . 51880 MUB 28 . SING C9 H9 N N 28 . 51880 MUB 29 . SING C11 H111 N N 29 . 51880 MUB 30 . SING C11 H112 N N 30 . 51880 MUB 31 . SING C11 H113 N N 31 . 51880 MUB 32 . SING C4 H4A N N 32 . 51880 MUB 33 . SING C5 H5 N N 33 . 51880 MUB 34 . SING C6 H61 N N 34 . 51880 MUB 35 . SING C6 H62 N N 35 . 51880 MUB 36 . SING O6 HO6 N N 36 . 51880 MUB 37 . SING O4 H4 N N 37 . 51880 MUB 38 . SING O11 H1' N N 38 . 51880 MUB 39 . SING O1 HO1 N N 39 . 51880 MUB stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 51880 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _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_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(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 51880 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51880 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 51880 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 51880 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 51880 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 51880 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 51880 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 51880 NAG DGlcpNAcb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 51880 NAG GlcNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 51880 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51880 NAG N-acetyl-b-D-glucopyranosamine 'COMMON NAME' GMML 1.0 51880 NAG b-D-GlcpNAc 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 51880 NAG stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 51880 NAG 'CARBOHYDRATE ISOMER' D PDB . 51880 NAG 'CARBOHYDRATE RING' pyranose PDB . 51880 NAG 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 C1 C1 C1 C1 . C . . R 0 . . . 1 N N . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 51880 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 51880 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 51880 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 51880 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 51880 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 51880 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 51880 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 51880 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 51880 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 51880 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 51880 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 51880 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 51880 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 51880 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 51880 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 51880 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 51880 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 51880 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 51880 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 51880 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 51880 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 51880 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 N N . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 51880 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 N N . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 51880 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 N N . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 51880 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 51880 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 51880 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 51880 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 51880 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 N Y . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 51880 NAG 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 C1 C2 N N 1 . 51880 NAG 2 . SING C1 O1 N N 2 . 51880 NAG 3 . SING C1 O5 N N 3 . 51880 NAG 4 . SING C1 H1 N N 4 . 51880 NAG 5 . SING C2 C3 N N 5 . 51880 NAG 6 . SING C2 N2 N N 6 . 51880 NAG 7 . SING C2 H2 N N 7 . 51880 NAG 8 . SING C3 C4 N N 8 . 51880 NAG 9 . SING C3 O3 N N 9 . 51880 NAG 10 . SING C3 H3 N N 10 . 51880 NAG 11 . SING C4 C5 N N 11 . 51880 NAG 12 . SING C4 O4 N N 12 . 51880 NAG 13 . SING C4 H4 N N 13 . 51880 NAG 14 . SING C5 C6 N N 14 . 51880 NAG 15 . SING C5 O5 N N 15 . 51880 NAG 16 . SING C5 H5 N N 16 . 51880 NAG 17 . SING C6 O6 N N 17 . 51880 NAG 18 . SING C6 H61 N N 18 . 51880 NAG 19 . SING C6 H62 N N 19 . 51880 NAG 20 . SING C7 C8 N N 20 . 51880 NAG 21 . SING C7 N2 N N 21 . 51880 NAG 22 . DOUB C7 O7 N N 22 . 51880 NAG 23 . SING C8 H81 N N 23 . 51880 NAG 24 . SING C8 H82 N N 24 . 51880 NAG 25 . SING C8 H83 N N 25 . 51880 NAG 26 . SING N2 HN2 N N 26 . 51880 NAG 27 . SING O1 HO1 N N 27 . 51880 NAG 28 . SING O3 HO3 N N 28 . 51880 NAG 29 . SING O4 HO4 N N 29 . 51880 NAG 30 . SING O6 HO6 N N 30 . 51880 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51880 _Sample.ID 1 _Sample.Name 'Plectasin Lipid II DOPC' _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _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 plectasin '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . nmol . . . . 51880 1 2 'Lipid II' 'natural abundance' . . 2 $entity_2 . . 400 . . nmol . . . . 51880 1 3 H2O 'natural abundance' . . . . . . 100 . . % . . . . 51880 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 51880 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51880 1 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51880 1 7 DOPC 'natural abundance' . . . . . . 9.6 . . umol . . . . 51880 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51880 _Sample.ID 2 _Sample.Name 'Plectasin labeled Lipid II DOPC' _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _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 plectasin '[U-100% 15N]' . . 1 $entity_1 . . 400 . . nmol . . . . 51880 2 2 'Lipid II lysine form C55' '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 400 . . nmol . . . . 51880 2 3 H2O 'natural abundance' . . . . . . 100 . . % . . . . 51880 2 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 51880 2 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51880 2 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51880 2 7 DOPC 'natural abundance' . . . . . . 9.6 . . umol . . . . 51880 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51880 _Sample.ID 3 _Sample.Name 'Plectasin Lipid II DOPC Calcium' _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _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 plectasin '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . nmol . . . . 51880 3 2 'Lipid II lysine form C55' 'natural abundance' . . 2 $entity_2 . . 100 . . nmol . . . . 51880 3 3 H2O 'natural abundance' . . . . . . 100 . . % . . . . 51880 3 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 51880 3 5 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51880 3 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51880 3 7 DOPC 'natural abundance' . . . . . . 2.4 . . umol . . . . 51880 3 8 Calcium 'natural abundance' . . . . . . 1 . . mM . . . . 51880 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 51880 _Sample.ID 4 _Sample.Name 'Plectasin Lipid II DOPG Calcium' _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _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 plectasin '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . nmol . . . . 51880 4 2 'Lipid II lysine form C55' 'natural abundance' . . 2 $entity_2 . . 100 . . nmol . . . . 51880 4 3 H2O 'natural abundance' . . . . . . 100 . . % . . . . 51880 4 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 51880 4 5 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51880 4 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51880 4 7 DOPG 'natural abundance' . . . . . . 2.4 . . umol . . . . 51880 4 8 Calcium 'natural abundance' . . . . . . 1 . . mM . . . . 51880 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 51880 _Sample.ID 5 _Sample.Name 'Plectasin Lipid II DOPG Magnesium' _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _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 plectasin '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . nmol . . . . 51880 5 2 'Lipid II lysine form C55' 'natural abundance' . . 2 $entity_2 . . 100 . . nmol . . . . 51880 5 3 H2O 'natural abundance' . . . . . . 100 . . % . . . . 51880 5 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 51880 5 5 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51880 5 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51880 5 7 DOPG 'natural abundance' . . . . . . 2.4 . . umol . . . . 51880 5 8 Magnesium 'natural abundance' . . . . . . 1 . . mM . . . . 51880 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 51880 _Sample.ID 6 _Sample.Name 'Plectasin Lipid II DOPG' _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _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 plectasin '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . nmol . . . . 51880 6 2 'Lipid II lysine form C55' 'natural abundance' . . 2 $entity_2 . . 100 . . nmol . . . . 51880 6 3 H2O 'natural abundance' . . . . . . 100 . . % . . . . 51880 6 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 51880 6 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51880 6 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51880 6 7 DOPG 'natural abundance' . . . . . . 2.4 . . umol . . . . 51880 6 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 51880 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Low temperature' _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 7.2 . pH 51880 1 pressure 1 . atm 51880 1 temperature 270 . K 51880 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 51880 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'High temperature' _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 7.2 . pH 51880 2 pressure 1 . atm 51880 2 temperature 305 . K 51880 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51880 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51880 1 processing . 51880 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51880 _Software.ID 2 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51880 2 'peak picking' . 51880 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51880 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 950 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51880 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 1200 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1200 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51880 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51880 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D PARIS CC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51880 1 2 '2D (H)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51880 1 3 '2D (H)NH' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51880 1 4 '2D (H)NH' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51880 1 5 '2D (H)NH' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51880 1 6 '2D (H)NH' no no no . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51880 1 7 '2D PARIS CC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51880 1 8 '2D 13C/13C TOBSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51880 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51880 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Referencing _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methine carbon' . . . . ppm 31.48 external direct 1 . . . . . 51880 1 H 1 water protons . . . . ppm 4.8 external direct 1 . . . . . 51880 1 N 15 Histidine nitrogen . . . . ppm 175.17 external direct 1 . . . . . 51880 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPC membranes' _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 $chem_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 1 '2D PARIS CC' . . . 51880 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51880 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PHE C C 13 172.968 0.00 . 1 . . . . . 2 PHE C . 51880 1 2 . 1 . 1 2 2 PHE CA C 13 59.485 0.11 . 1 . . . . . 2 PHE CA . 51880 1 3 . 1 . 1 2 2 PHE CB C 13 36.424 0.12 . 1 . . . . . 2 PHE CB . 51880 1 4 . 1 . 1 3 3 GLY C C 13 175.605 0.00 . 1 . . . . . 3 GLY C . 51880 1 5 . 1 . 1 3 3 GLY CA C 13 44.400 0.00 . 1 . . . . . 3 GLY CA . 51880 1 6 . 1 . 1 4 4 CYS C C 13 173.677 0.01 . 1 . . . . . 4 CYS C . 51880 1 7 . 1 . 1 4 4 CYS CA C 13 52.565 0.06 . 1 . . . . . 4 CYS CA . 51880 1 8 . 1 . 1 4 4 CYS CB C 13 33.450 0.13 . 1 . . . . . 4 CYS CB . 51880 1 9 . 1 . 1 5 5 ASN C C 13 173.072 0.22 . 1 . . . . . 5 ASN C . 51880 1 10 . 1 . 1 5 5 ASN CA C 13 51.682 0.06 . 1 . . . . . 5 ASN CA . 51880 1 11 . 1 . 1 5 5 ASN CB C 13 39.577 0.14 . 1 . . . . . 5 ASN CB . 51880 1 12 . 1 . 1 5 5 ASN CG C 13 178.292 0.00 . 1 . . . . . 5 ASN CG . 51880 1 13 . 1 . 1 6 6 GLY C C 13 172.633 0.00 . 1 . . . . . 6 GLY C . 51880 1 14 . 1 . 1 6 6 GLY CA C 13 41.446 0.00 . 1 . . . . . 6 GLY CA . 51880 1 15 . 1 . 1 7 7 PRO C C 13 176.438 0.05 . 1 . . . . . 7 PRO C . 51880 1 16 . 1 . 1 7 7 PRO CA C 13 64.729 0.08 . 1 . . . . . 7 PRO CA . 51880 1 17 . 1 . 1 7 7 PRO CB C 13 31.164 0.13 . 1 . . . . . 7 PRO CB . 51880 1 18 . 1 . 1 7 7 PRO CG C 13 27.692 0.13 . 1 . . . . . 7 PRO CG . 51880 1 19 . 1 . 1 7 7 PRO CD C 13 48.109 0.15 . 1 . . . . . 7 PRO CD . 51880 1 20 . 1 . 1 8 8 TRP C C 13 174.729 0.00 . 1 . . . . . 8 TRP C . 51880 1 21 . 1 . 1 8 8 TRP CA C 13 56.486 0.06 . 1 . . . . . 8 TRP CA . 51880 1 22 . 1 . 1 8 8 TRP CB C 13 28.043 0.02 . 1 . . . . . 8 TRP CB . 51880 1 23 . 1 . 1 8 8 TRP CG C 13 108.148 0.00 . 1 . . . . . 8 TRP CG . 51880 1 24 . 1 . 1 9 9 ASP C C 13 171.523 0.03 . 1 . . . . . 9 ASP C . 51880 1 25 . 1 . 1 9 9 ASP CA C 13 53.985 0.07 . 1 . . . . . 9 ASP CA . 51880 1 26 . 1 . 1 9 9 ASP CB C 13 40.298 0.15 . 1 . . . . . 9 ASP CB . 51880 1 27 . 1 . 1 9 9 ASP CG C 13 181.483 0.00 . 1 . . . . . 9 ASP CG . 51880 1 28 . 1 . 1 10 10 GLU CA C 13 54.996 0.00 . 1 . . . . . 10 GLU CA . 51880 1 29 . 1 . 1 10 10 GLU CB C 13 27.868 0.00 . 1 . . . . . 10 GLU CB . 51880 1 30 . 1 . 1 11 11 ASP C C 13 175.067 0.02 . 1 . . . . . 11 ASP C . 51880 1 31 . 1 . 1 11 11 ASP CA C 13 50.749 0.17 . 1 . . . . . 11 ASP CA . 51880 1 32 . 1 . 1 11 11 ASP CB C 13 39.394 0.03 . 1 . . . . . 11 ASP CB . 51880 1 33 . 1 . 1 11 11 ASP CG C 13 181.870 0.03 . 1 . . . . . 11 ASP CG . 51880 1 34 . 1 . 1 12 12 ASP C C 13 177.774 0.00 . 1 . . . . . 12 ASP C . 51880 1 35 . 1 . 1 12 12 ASP CA C 13 57.751 0.07 . 1 . . . . . 12 ASP CA . 51880 1 36 . 1 . 1 12 12 ASP CB C 13 43.365 0.09 . 1 . . . . . 12 ASP CB . 51880 1 37 . 1 . 1 13 13 MET C C 13 177.785 0.04 . 1 . . . . . 13 MET C . 51880 1 38 . 1 . 1 13 13 MET CA C 13 56.356 0.08 . 1 . . . . . 13 MET CA . 51880 1 39 . 1 . 1 13 13 MET CB C 13 30.249 0.14 . 1 . . . . . 13 MET CB . 51880 1 40 . 1 . 1 13 13 MET CG C 13 32.020 0.16 . 1 . . . . . 13 MET CG . 51880 1 41 . 1 . 1 14 14 GLN C C 13 179.237 0.03 . 1 . . . . . 14 GLN C . 51880 1 42 . 1 . 1 14 14 GLN CA C 13 58.844 0.08 . 1 . . . . . 14 GLN CA . 51880 1 43 . 1 . 1 14 14 GLN CB C 13 28.054 0.10 . 1 . . . . . 14 GLN CB . 51880 1 44 . 1 . 1 14 14 GLN CG C 13 33.785 0.12 . 1 . . . . . 14 GLN CG . 51880 1 45 . 1 . 1 14 14 GLN CD C 13 179.946 0.05 . 1 . . . . . 14 GLN CD . 51880 1 46 . 1 . 1 15 15 CYS C C 13 175.139 0.50 . 1 . . . . . 15 CYS C . 51880 1 47 . 1 . 1 15 15 CYS CA C 13 58.553 0.04 . 1 . . . . . 15 CYS CA . 51880 1 48 . 1 . 1 15 15 CYS CB C 13 36.022 0.55 . 1 . . . . . 15 CYS CB . 51880 1 49 . 1 . 1 16 16 HIS C C 13 177.500 0.01 . 1 . . . . . 16 HIS C . 51880 1 50 . 1 . 1 16 16 HIS CA C 13 60.805 0.06 . 1 . . . . . 16 HIS CA . 51880 1 51 . 1 . 1 16 16 HIS CB C 13 31.728 0.12 . 1 . . . . . 16 HIS CB . 51880 1 52 . 1 . 1 16 16 HIS CG C 13 138.739 0.01 . 1 . . . . . 16 HIS CG . 51880 1 53 . 1 . 1 16 16 HIS CD2 C 13 117.593 0.00 . 1 . . . . . 16 HIS CD2 . 51880 1 54 . 1 . 1 16 16 HIS CE1 C 13 139.874 0.00 . 1 . . . . . 16 HIS CE1 . 51880 1 55 . 1 . 1 17 17 ASN C C 13 175.468 0.02 . 1 . . . . . 17 ASN C . 51880 1 56 . 1 . 1 17 17 ASN CA C 13 55.275 0.09 . 1 . . . . . 17 ASN CA . 51880 1 57 . 1 . 1 17 17 ASN CB C 13 37.628 0.12 . 1 . . . . . 17 ASN CB . 51880 1 58 . 1 . 1 17 17 ASN CG C 13 178.868 0.01 . 1 . . . . . 17 ASN CG . 51880 1 59 . 1 . 1 18 18 HIS C C 13 177.887 0.06 . 1 . . . . . 18 HIS C . 51880 1 60 . 1 . 1 18 18 HIS CA C 13 59.130 0.20 . 1 . . . . . 18 HIS CA . 51880 1 61 . 1 . 1 18 18 HIS CB C 13 29.860 0.24 . 1 . . . . . 18 HIS CB . 51880 1 62 . 1 . 1 18 18 HIS CD2 C 13 116.260 0.00 . 1 . . . . . 18 HIS CD2 . 51880 1 63 . 1 . 1 18 18 HIS CE1 C 13 135.257 0.00 . 1 . . . . . 18 HIS CE1 . 51880 1 64 . 1 . 1 19 19 CYS C C 13 175.448 0.19 . 1 . . . . . 19 CYS C . 51880 1 65 . 1 . 1 19 19 CYS CA C 13 58.678 0.08 . 1 . . . . . 19 CYS CA . 51880 1 66 . 1 . 1 19 19 CYS CB C 13 36.181 0.35 . 1 . . . . . 19 CYS CB . 51880 1 67 . 1 . 1 20 20 LYS C C 13 176.367 0.23 . 1 . . . . . 20 LYS C . 51880 1 68 . 1 . 1 20 20 LYS CA C 13 58.307 0.09 . 1 . . . . . 20 LYS CA . 51880 1 69 . 1 . 1 20 20 LYS CB C 13 31.865 0.27 . 1 . . . . . 20 LYS CB . 51880 1 70 . 1 . 1 20 20 LYS CG C 13 24.157 0.10 . 1 . . . . . 20 LYS CG . 51880 1 71 . 1 . 1 20 20 LYS CD C 13 29.722 0.12 . 1 . . . . . 20 LYS CD . 51880 1 72 . 1 . 1 20 20 LYS CE C 13 42.133 0.16 . 1 . . . . . 20 LYS CE . 51880 1 73 . 1 . 1 21 21 SER C C 13 173.338 0.01 . 1 . . . . . 21 SER C . 51880 1 74 . 1 . 1 21 21 SER CA C 13 59.642 0.08 . 1 . . . . . 21 SER CA . 51880 1 75 . 1 . 1 21 21 SER CB C 13 64.359 0.07 . 1 . . . . . 21 SER CB . 51880 1 76 . 1 . 1 22 22 ILE C C 13 177.515 0.02 . 1 . . . . . 22 ILE C . 51880 1 77 . 1 . 1 22 22 ILE CA C 13 61.048 0.10 . 1 . . . . . 22 ILE CA . 51880 1 78 . 1 . 1 22 22 ILE CB C 13 39.623 0.12 . 1 . . . . . 22 ILE CB . 51880 1 79 . 1 . 1 22 22 ILE CG1 C 13 27.021 0.18 . 1 . . . . . 22 ILE CG1 . 51880 1 80 . 1 . 1 22 22 ILE CG2 C 13 18.040 0.20 . 1 . . . . . 22 ILE CG2 . 51880 1 81 . 1 . 1 22 22 ILE CD1 C 13 14.594 0.19 . 1 . . . . . 22 ILE CD1 . 51880 1 82 . 1 . 1 23 23 LYS C C 13 176.600 0.01 . 1 . . . . . 23 LYS C . 51880 1 83 . 1 . 1 23 23 LYS CA C 13 58.859 0.11 . 1 . . . . . 23 LYS CA . 51880 1 84 . 1 . 1 23 23 LYS CB C 13 32.397 0.13 . 1 . . . . . 23 LYS CB . 51880 1 85 . 1 . 1 23 23 LYS CG C 13 24.724 0.28 . 1 . . . . . 23 LYS CG . 51880 1 86 . 1 . 1 23 23 LYS CD C 13 29.610 0.10 . 1 . . . . . 23 LYS CD . 51880 1 87 . 1 . 1 23 23 LYS CE C 13 42.234 0.05 . 1 . . . . . 23 LYS CE . 51880 1 88 . 1 . 1 24 24 GLY C C 13 173.850 0.53 . 1 . . . . . 24 GLY C . 51880 1 89 . 1 . 1 24 24 GLY CA C 13 44.240 0.00 . 1 . . . . . 24 GLY CA . 51880 1 90 . 1 . 1 25 25 TYR C C 13 174.383 0.04 . 1 . . . . . 25 TYR C . 51880 1 91 . 1 . 1 25 25 TYR CA C 13 58.407 0.24 . 1 . . . . . 25 TYR CA . 51880 1 92 . 1 . 1 25 25 TYR CB C 13 40.668 0.19 . 1 . . . . . 25 TYR CB . 51880 1 93 . 1 . 1 25 25 TYR CG C 13 128.292 0.00 . 1 . . . . . 25 TYR CG . 51880 1 94 . 1 . 1 25 25 TYR CD1 C 13 132.789 0.00 . 1 . . . . . 25 TYR CD1 . 51880 1 95 . 1 . 1 25 25 TYR CD2 C 13 134.051 0.00 . 1 . . . . . 25 TYR CD2 . 51880 1 96 . 1 . 1 25 25 TYR CE1 C 13 116.869 0.00 . 1 . . . . . 25 TYR CE1 . 51880 1 97 . 1 . 1 25 25 TYR CZ C 13 156.946 0.07 . 1 . . . . . 25 TYR CZ . 51880 1 98 . 1 . 1 26 26 LYS C C 13 174.334 0.92 . 1 . . . . . 26 LYS C . 51880 1 99 . 1 . 1 26 26 LYS CA C 13 54.557 0.18 . 1 . . . . . 26 LYS CA . 51880 1 100 . 1 . 1 26 26 LYS CB C 13 35.613 0.19 . 1 . . . . . 26 LYS CB . 51880 1 101 . 1 . 1 26 26 LYS CG C 13 23.670 0.16 . 1 . . . . . 26 LYS CG . 51880 1 102 . 1 . 1 26 26 LYS CD C 13 30.718 0.12 . 1 . . . . . 26 LYS CD . 51880 1 103 . 1 . 1 26 26 LYS CE C 13 43.376 0.13 . 1 . . . . . 26 LYS CE . 51880 1 104 . 1 . 1 27 27 GLY C C 13 170.120 0.00 . 1 . . . . . 27 GLY C . 51880 1 105 . 1 . 1 27 27 GLY CA C 13 46.338 0.00 . 1 . . . . . 27 GLY CA . 51880 1 106 . 1 . 1 28 28 GLY C C 13 171.282 0.00 . 1 . . . . . 28 GLY C . 51880 1 107 . 1 . 1 28 28 GLY CA C 13 47.135 0.00 . 1 . . . . . 28 GLY CA . 51880 1 108 . 1 . 1 29 29 TYR C C 13 173.304 0.01 . 1 . . . . . 29 TYR C . 51880 1 109 . 1 . 1 29 29 TYR CA C 13 56.486 0.08 . 1 . . . . . 29 TYR CA . 51880 1 110 . 1 . 1 29 29 TYR CB C 13 40.103 0.32 . 1 . . . . . 29 TYR CB . 51880 1 111 . 1 . 1 29 29 TYR CG C 13 129.130 0.00 . 1 . . . . . 29 TYR CG . 51880 1 112 . 1 . 1 29 29 TYR CD1 C 13 135.729 0.00 . 1 . . . . . 29 TYR CD1 . 51880 1 113 . 1 . 1 29 29 TYR CD2 C 13 137.121 0.00 . 1 . . . . . 29 TYR CD2 . 51880 1 114 . 1 . 1 29 29 TYR CE1 C 13 116.869 0.00 . 1 . . . . . 29 TYR CE1 . 51880 1 115 . 1 . 1 29 29 TYR CZ C 13 157.079 0.28 . 1 . . . . . 29 TYR CZ . 51880 1 116 . 1 . 1 30 30 CYS C C 13 174.654 0.01 . 1 . . . . . 30 CYS C . 51880 1 117 . 1 . 1 30 30 CYS CA C 13 52.724 0.06 . 1 . . . . . 30 CYS CA . 51880 1 118 . 1 . 1 30 30 CYS CB C 13 36.999 0.14 . 1 . . . . . 30 CYS CB . 51880 1 119 . 1 . 1 31 31 ALA C C 13 177.142 0.00 . 1 . . . . . 31 ALA C . 51880 1 120 . 1 . 1 31 31 ALA CA C 13 50.207 0.07 . 1 . . . . . 31 ALA CA . 51880 1 121 . 1 . 1 31 31 ALA CB C 13 23.563 0.17 . 1 . . . . . 31 ALA CB . 51880 1 122 . 1 . 1 32 32 LYS C C 13 175.507 0.25 . 1 . . . . . 32 LYS C . 51880 1 123 . 1 . 1 32 32 LYS CA C 13 56.430 0.12 . 1 . . . . . 32 LYS CA . 51880 1 124 . 1 . 1 32 32 LYS CB C 13 35.284 0.55 . 1 . . . . . 32 LYS CB . 51880 1 125 . 1 . 1 32 32 LYS CG C 13 25.419 0.03 . 1 . . . . . 32 LYS CG . 51880 1 126 . 1 . 1 32 32 LYS CD C 13 29.990 0.25 . 1 . . . . . 32 LYS CD . 51880 1 127 . 1 . 1 33 33 GLY C C 13 171.755 0.00 . 1 . . . . . 33 GLY C . 51880 1 128 . 1 . 1 33 33 GLY CA C 13 46.372 0.00 . 1 . . . . . 33 GLY CA . 51880 1 129 . 1 . 1 34 34 GLY CA C 13 43.749 0.00 . 1 . . . . . 34 GLY CA . 51880 1 130 . 1 . 1 35 35 PHE C C 13 175.173 0.24 . 1 . . . . . 35 PHE C . 51880 1 131 . 1 . 1 35 35 PHE CA C 13 60.701 0.42 . 1 . . . . . 35 PHE CA . 51880 1 132 . 1 . 1 35 35 PHE CB C 13 41.771 0.07 . 1 . . . . . 35 PHE CB . 51880 1 133 . 1 . 1 36 36 VAL C C 13 175.413 0.00 . 1 . . . . . 36 VAL C . 51880 1 134 . 1 . 1 36 36 VAL CA C 13 60.149 0.07 . 1 . . . . . 36 VAL CA . 51880 1 135 . 1 . 1 36 36 VAL CB C 13 35.797 0.17 . 1 . . . . . 36 VAL CB . 51880 1 136 . 1 . 1 36 36 VAL CG1 C 13 22.024 0.24 . 1 . . . . . 36 VAL CG1 . 51880 1 137 . 1 . 1 36 36 VAL CG2 C 13 20.397 0.15 . 1 . . . . . 36 VAL CG2 . 51880 1 138 . 1 . 1 37 37 CYS C C 13 171.310 0.01 . 1 . . . . . 37 CYS C . 51880 1 139 . 1 . 1 37 37 CYS CA C 13 55.482 0.09 . 1 . . . . . 37 CYS CA . 51880 1 140 . 1 . 1 37 37 CYS CB C 13 35.278 0.14 . 1 . . . . . 37 CYS CB . 51880 1 141 . 1 . 1 38 38 LYS C C 13 173.409 0.01 . 1 . . . . . 38 LYS C . 51880 1 142 . 1 . 1 38 38 LYS CA C 13 54.993 0.08 . 1 . . . . . 38 LYS CA . 51880 1 143 . 1 . 1 38 38 LYS CB C 13 35.679 0.15 . 1 . . . . . 38 LYS CB . 51880 1 144 . 1 . 1 38 38 LYS CG C 13 25.610 0.14 . 1 . . . . . 38 LYS CG . 51880 1 145 . 1 . 1 38 38 LYS CD C 13 29.935 0.17 . 1 . . . . . 38 LYS CD . 51880 1 146 . 1 . 1 38 38 LYS CE C 13 42.810 0.13 . 1 . . . . . 38 LYS CE . 51880 1 147 . 1 . 1 39 39 CYS C C 13 174.803 0.45 . 1 . . . . . 39 CYS C . 51880 1 148 . 1 . 1 39 39 CYS CA C 13 50.494 0.11 . 1 . . . . . 39 CYS CA . 51880 1 149 . 1 . 1 39 39 CYS CB C 13 35.887 0.09 . 1 . . . . . 39 CYS CB . 51880 1 150 . 1 . 1 40 40 TYR C C 13 177.974 0.03 . 1 . . . . . 40 TYR C . 51880 1 151 . 1 . 1 40 40 TYR CA C 13 58.907 0.14 . 1 . . . . . 40 TYR CA . 51880 1 152 . 1 . 1 40 40 TYR CB C 13 40.742 0.10 . 1 . . . . . 40 TYR CB . 51880 1 153 . 1 . 1 40 40 TYR CD1 C 13 132.789 0.00 . 1 . . . . . 40 TYR CD1 . 51880 1 154 . 1 . 1 40 40 TYR CD2 C 13 134.051 0.00 . 1 . . . . . 40 TYR CD2 . 51880 1 155 . 1 . 1 40 40 TYR CZ C 13 159.277 0.01 . 1 . . . . . 40 TYR CZ . 51880 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPC membranes' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 2 '2D (H)NH' . . . 51880 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51880 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PHE H H 1 7.720 0.00 . 1 . . . . . 2 PHE H . 51880 2 2 . 1 . 1 2 2 PHE N N 15 123.091 0.00 . 1 . . . . . 2 PHE N . 51880 2 3 . 1 . 1 3 3 GLY H H 1 8.347 0.00 . 1 . . . . . 3 GLY H . 51880 2 4 . 1 . 1 3 3 GLY N N 15 101.321 0.00 . 1 . . . . . 3 GLY N . 51880 2 5 . 1 . 1 4 4 CYS H H 1 8.136 0.00 . 1 . . . . . 4 CYS H . 51880 2 6 . 1 . 1 4 4 CYS N N 15 125.196 0.00 . 1 . . . . . 4 CYS N . 51880 2 7 . 1 . 1 5 5 ASN H H 1 8.137 0.00 . 1 . . . . . 5 ASN H . 51880 2 8 . 1 . 1 5 5 ASN N N 15 123.370 0.00 . 1 . . . . . 5 ASN N . 51880 2 9 . 1 . 1 6 6 GLY H H 1 6.993 0.00 . 1 . . . . . 6 GLY H . 51880 2 10 . 1 . 1 6 6 GLY N N 15 107.189 0.00 . 1 . . . . . 6 GLY N . 51880 2 11 . 1 . 1 8 8 TRP H H 1 6.045 0.00 . 1 . . . . . 8 TRP H . 51880 2 12 . 1 . 1 8 8 TRP HE1 H 1 11.121 0.00 . 1 . . . . . 8 TRP HE1 . 51880 2 13 . 1 . 1 8 8 TRP N N 15 111.822 0.00 . 1 . . . . . 8 TRP N . 51880 2 14 . 1 . 1 8 8 TRP NE1 N 15 136.163 0.00 . 1 . . . . . 8 TRP NE1 . 51880 2 15 . 1 . 1 9 9 ASP H H 1 7.435 0.00 . 1 . . . . . 9 ASP H . 51880 2 16 . 1 . 1 9 9 ASP N N 15 125.374 0.00 . 1 . . . . . 9 ASP N . 51880 2 17 . 1 . 1 10 10 GLU H H 1 8.581 0.00 . 1 . . . . . 10 GLU H . 51880 2 18 . 1 . 1 10 10 GLU N N 15 125.337 0.00 . 1 . . . . . 10 GLU N . 51880 2 19 . 1 . 1 11 11 ASP H H 1 8.334 0.00 . 1 . . . . . 11 ASP H . 51880 2 20 . 1 . 1 11 11 ASP N N 15 127.817 0.00 . 1 . . . . . 11 ASP N . 51880 2 21 . 1 . 1 12 12 ASP H H 1 7.391 0.00 . 1 . . . . . 12 ASP H . 51880 2 22 . 1 . 1 12 12 ASP N N 15 121.295 0.00 . 1 . . . . . 12 ASP N . 51880 2 23 . 1 . 1 13 13 MET H H 1 8.383 0.00 . 1 . . . . . 13 MET H . 51880 2 24 . 1 . 1 13 13 MET N N 15 117.105 0.00 . 1 . . . . . 13 MET N . 51880 2 25 . 1 . 1 14 14 GLN H H 1 7.720 0.00 . 1 . . . . . 14 GLN H . 51880 2 26 . 1 . 1 14 14 GLN N N 15 123.091 0.00 . 1 . . . . . 14 GLN N . 51880 2 27 . 1 . 1 15 15 CYS H H 1 7.273 0.00 . 1 . . . . . 15 CYS H . 51880 2 28 . 1 . 1 15 15 CYS N N 15 122.072 0.00 . 1 . . . . . 15 CYS N . 51880 2 29 . 1 . 1 16 16 HIS H H 1 9.368 0.00 . 1 . . . . . 16 HIS H . 51880 2 30 . 1 . 1 16 16 HIS HE2 H 1 12.024 0.00 . 1 . . . . . 16 HIS HE2 . 51880 2 31 . 1 . 1 16 16 HIS N N 15 123.062 0.00 . 1 . . . . . 16 HIS N . 51880 2 32 . 1 . 1 16 16 HIS NE2 N 15 165.209 0.00 . 1 . . . . . 16 HIS NE2 . 51880 2 33 . 1 . 1 17 17 ASN H H 1 8.863 0.00 . 1 . . . . . 17 ASN H . 51880 2 34 . 1 . 1 17 17 ASN N N 15 116.312 0.00 . 1 . . . . . 17 ASN N . 51880 2 35 . 1 . 1 18 18 HIS H H 1 8.014 0.00 . 1 . . . . . 18 HIS H . 51880 2 36 . 1 . 1 18 18 HIS HE2 H 1 10.881 0.00 . 1 . . . . . 18 HIS HE2 . 51880 2 37 . 1 . 1 18 18 HIS N N 15 123.315 0.00 . 1 . . . . . 18 HIS N . 51880 2 38 . 1 . 1 18 18 HIS NE2 N 15 166.813 0.00 . 1 . . . . . 18 HIS NE2 . 51880 2 39 . 1 . 1 19 19 CYS H H 1 9.000 0.00 . 1 . . . . . 19 CYS H . 51880 2 40 . 1 . 1 19 19 CYS N N 15 122.373 0.00 . 1 . . . . . 19 CYS N . 51880 2 41 . 1 . 1 20 20 LYS H H 1 8.095 0.00 . 1 . . . . . 20 LYS H . 51880 2 42 . 1 . 1 20 20 LYS N N 15 114.944 0.00 . 1 . . . . . 20 LYS N . 51880 2 43 . 1 . 1 21 21 SER H H 1 7.633 0.00 . 1 . . . . . 21 SER H . 51880 2 44 . 1 . 1 21 21 SER N N 15 117.173 0.00 . 1 . . . . . 21 SER N . 51880 2 45 . 1 . 1 22 22 ILE H H 1 7.853 0.00 . 1 . . . . . 22 ILE H . 51880 2 46 . 1 . 1 22 22 ILE N N 15 128.491 0.00 . 1 . . . . . 22 ILE N . 51880 2 47 . 1 . 1 23 23 LYS H H 1 8.855 0.00 . 1 . . . . . 23 LYS H . 51880 2 48 . 1 . 1 23 23 LYS N N 15 130.990 0.00 . 1 . . . . . 23 LYS N . 51880 2 49 . 1 . 1 24 24 GLY H H 1 8.863 0.00 . 1 . . . . . 24 GLY H . 51880 2 50 . 1 . 1 24 24 GLY N N 15 116.312 0.00 . 1 . . . . . 24 GLY N . 51880 2 51 . 1 . 1 25 25 TYR H H 1 8.305 0.00 . 1 . . . . . 25 TYR H . 51880 2 52 . 1 . 1 25 25 TYR N N 15 121.380 0.00 . 1 . . . . . 25 TYR N . 51880 2 53 . 1 . 1 26 26 LYS H H 1 11.129 0.00 . 1 . . . . . 26 LYS H . 51880 2 54 . 1 . 1 26 26 LYS N N 15 120.994 0.00 . 1 . . . . . 26 LYS N . 51880 2 55 . 1 . 1 27 27 GLY H H 1 7.703 0.00 . 1 . . . . . 27 GLY H . 51880 2 56 . 1 . 1 27 27 GLY N N 15 110.303 0.00 . 1 . . . . . 27 GLY N . 51880 2 57 . 1 . 1 28 28 GLY H H 1 10.190 0.00 . 1 . . . . . 28 GLY H . 51880 2 58 . 1 . 1 28 28 GLY N N 15 110.149 0.00 . 1 . . . . . 28 GLY N . 51880 2 59 . 1 . 1 29 29 TYR H H 1 8.824 0.00 . 1 . . . . . 29 TYR H . 51880 2 60 . 1 . 1 29 29 TYR N N 15 114.543 0.00 . 1 . . . . . 29 TYR N . 51880 2 61 . 1 . 1 30 30 CYS H H 1 10.069 0.00 . 1 . . . . . 30 CYS H . 51880 2 62 . 1 . 1 30 30 CYS N N 15 118.650 0.00 . 1 . . . . . 30 CYS N . 51880 2 63 . 1 . 1 31 31 ALA H H 1 10.413 0.00 . 1 . . . . . 31 ALA H . 51880 2 64 . 1 . 1 31 31 ALA N N 15 131.313 0.00 . 1 . . . . . 31 ALA N . 51880 2 65 . 1 . 1 32 32 LYS H H 1 9.413 0.00 . 1 . . . . . 32 LYS H . 51880 2 66 . 1 . 1 32 32 LYS N N 15 118.859 0.00 . 1 . . . . . 32 LYS N . 51880 2 67 . 1 . 1 33 33 GLY H H 1 8.869 0.00 . 1 . . . . . 33 GLY H . 51880 2 68 . 1 . 1 33 33 GLY N N 15 107.351 0.00 . 1 . . . . . 33 GLY N . 51880 2 69 . 1 . 1 34 34 GLY H H 1 7.270 0.00 . 1 . . . . . 34 GLY H . 51880 2 70 . 1 . 1 34 34 GLY N N 15 102.113 0.00 . 1 . . . . . 34 GLY N . 51880 2 71 . 1 . 1 35 35 PHE H H 1 7.318 0.00 . 1 . . . . . 35 PHE H . 51880 2 72 . 1 . 1 35 35 PHE N N 15 118.791 0.00 . 1 . . . . . 35 PHE N . 51880 2 73 . 1 . 1 36 36 VAL H H 1 8.063 0.00 . 1 . . . . . 36 VAL H . 51880 2 74 . 1 . 1 36 36 VAL N N 15 117.955 0.00 . 1 . . . . . 36 VAL N . 51880 2 75 . 1 . 1 37 37 CYS H H 1 10.351 0.00 . 1 . . . . . 37 CYS H . 51880 2 76 . 1 . 1 37 37 CYS N N 15 130.471 0.00 . 1 . . . . . 37 CYS N . 51880 2 77 . 1 . 1 38 38 LYS H H 1 9.265 0.00 . 1 . . . . . 38 LYS H . 51880 2 78 . 1 . 1 38 38 LYS N N 15 135.944 0.00 . 1 . . . . . 38 LYS N . 51880 2 79 . 1 . 1 39 39 CYS H H 1 7.859 0.00 . 1 . . . . . 39 CYS H . 51880 2 80 . 1 . 1 39 39 CYS N N 15 120.928 0.00 . 1 . . . . . 39 CYS N . 51880 2 81 . 1 . 1 40 40 TYR H H 1 8.918 0.00 . 1 . . . . . 40 TYR H . 51880 2 82 . 1 . 1 40 40 TYR N N 15 127.837 0.00 . 1 . . . . . 40 TYR N . 51880 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPG membranes' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 6 '2D (H)NH' . . . 51880 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51880 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PHE H H 1 7.721 0.00 . 1 . . . . . 2 PHE H . 51880 3 2 . 1 . 1 2 2 PHE N N 15 123.039 0.00 . 1 . . . . . 2 PHE N . 51880 3 3 . 1 . 1 3 3 GLY H H 1 8.398 0.00 . 1 . . . . . 3 GLY H . 51880 3 4 . 1 . 1 3 3 GLY N N 15 101.704 0.00 . 1 . . . . . 3 GLY N . 51880 3 5 . 1 . 1 4 4 CYS H H 1 8.105 0.00 . 1 . . . . . 4 CYS H . 51880 3 6 . 1 . 1 4 4 CYS N N 15 124.757 0.00 . 1 . . . . . 4 CYS N . 51880 3 7 . 1 . 1 5 5 ASN H H 1 8.179 0.00 . 1 . . . . . 5 ASN H . 51880 3 8 . 1 . 1 5 5 ASN N N 15 123.395 0.00 . 1 . . . . . 5 ASN N . 51880 3 9 . 1 . 1 6 6 GLY H H 1 6.932 0.00 . 1 . . . . . 6 GLY H . 51880 3 10 . 1 . 1 6 6 GLY N N 15 107.134 0.00 . 1 . . . . . 6 GLY N . 51880 3 11 . 1 . 1 8 8 TRP H H 1 6.165 0.00 . 1 . . . . . 8 TRP H . 51880 3 12 . 1 . 1 8 8 TRP HE1 H 1 10.881 0.00 . 1 . . . . . 8 TRP HE1 . 51880 3 13 . 1 . 1 8 8 TRP N N 15 112.962 0.00 . 1 . . . . . 8 TRP N . 51880 3 14 . 1 . 1 8 8 TRP NE1 N 15 135.9 0.00 . 1 . . . . . 8 TRP NE1 . 51880 3 15 . 1 . 1 9 9 ASP H H 1 7.428 0.00 . 1 . . . . . 9 ASP H . 51880 3 16 . 1 . 1 9 9 ASP N N 15 125.495 0.00 . 1 . . . . . 9 ASP N . 51880 3 17 . 1 . 1 10 10 GLU H H 1 8.493 0.00 . 1 . . . . . 10 GLU H . 51880 3 18 . 1 . 1 10 10 GLU N N 15 125.565 0.00 . 1 . . . . . 10 GLU N . 51880 3 19 . 1 . 1 11 11 ASP H H 1 8.314 0.00 . 1 . . . . . 11 ASP H . 51880 3 20 . 1 . 1 11 11 ASP N N 15 127.900 0.00 . 1 . . . . . 11 ASP N . 51880 3 21 . 1 . 1 12 12 ASP H H 1 7.351 0.00 . 1 . . . . . 12 ASP H . 51880 3 22 . 1 . 1 12 12 ASP N N 15 121.678 0.00 . 1 . . . . . 12 ASP N . 51880 3 23 . 1 . 1 13 13 MET H H 1 8.448 0.00 . 1 . . . . . 13 MET H . 51880 3 24 . 1 . 1 13 13 MET N N 15 117.232 0.00 . 1 . . . . . 13 MET N . 51880 3 25 . 1 . 1 14 14 GLN H H 1 7.743 0.00 . 1 . . . . . 14 GLN H . 51880 3 26 . 1 . 1 14 14 GLN N N 15 123.314 0.00 . 1 . . . . . 14 GLN N . 51880 3 27 . 1 . 1 15 15 CYS H H 1 7.190 0.00 . 1 . . . . . 15 CYS H . 51880 3 28 . 1 . 1 15 15 CYS N N 15 122.248 0.00 . 1 . . . . . 15 CYS N . 51880 3 29 . 1 . 1 16 16 HIS H H 1 9.463 0.00 . 1 . . . . . 16 HIS H . 51880 3 30 . 1 . 1 16 16 HIS HE2 H 1 12.001 0.00 . 1 . . . . . 16 HIS HE2 . 51880 3 31 . 1 . 1 16 16 HIS N N 15 123.095 0.00 . 1 . . . . . 16 HIS N . 51880 3 32 . 1 . 1 16 16 HIS NE2 N 15 167.241 0.00 . 1 . . . . . 16 HIS NE2 . 51880 3 33 . 1 . 1 17 17 ASN H H 1 8.980 0.00 . 1 . . . . . 17 ASN H . 51880 3 34 . 1 . 1 17 17 ASN N N 15 117.048 0.00 . 1 . . . . . 17 ASN N . 51880 3 35 . 1 . 1 18 18 HIS H H 1 7.983 0.00 . 1 . . . . . 18 HIS H . 51880 3 36 . 1 . 1 18 18 HIS HE2 H 1 10.677 0.00 . 1 . . . . . 18 HIS HE2 . 51880 3 37 . 1 . 1 18 18 HIS N N 15 123.010 0.00 . 1 . . . . . 18 HIS N . 51880 3 38 . 1 . 1 18 18 HIS NE2 N 15 169.744 0.00 . 1 . . . . . 18 HIS NE2 . 51880 3 39 . 1 . 1 19 19 CYS H H 1 8.972 0.00 . 1 . . . . . 19 CYS H . 51880 3 40 . 1 . 1 19 19 CYS N N 15 122.475 0.00 . 1 . . . . . 19 CYS N . 51880 3 41 . 1 . 1 20 20 LYS H H 1 8.229 0.00 . 1 . . . . . 20 LYS H . 51880 3 42 . 1 . 1 20 20 LYS N N 15 115.827 0.00 . 1 . . . . . 20 LYS N . 51880 3 43 . 1 . 1 21 21 SER H H 1 7.508 0.00 . 1 . . . . . 21 SER H . 51880 3 44 . 1 . 1 21 21 SER N N 15 117.166 0.00 . 1 . . . . . 21 SER N . 51880 3 45 . 1 . 1 22 22 ILE H H 1 7.858 0.00 . 1 . . . . . 22 ILE H . 51880 3 46 . 1 . 1 22 22 ILE N N 15 128.618 0.00 . 1 . . . . . 22 ILE N . 51880 3 47 . 1 . 1 23 23 LYS H H 1 8.995 0.00 . 1 . . . . . 23 LYS H . 51880 3 48 . 1 . 1 23 23 LYS N N 15 132.649 0.00 . 1 . . . . . 23 LYS N . 51880 3 49 . 1 . 1 24 24 GLY H H 1 8.934 0.00 . 1 . . . . . 24 GLY H . 51880 3 50 . 1 . 1 24 24 GLY N N 15 116.327 0.00 . 1 . . . . . 24 GLY N . 51880 3 51 . 1 . 1 25 25 TYR H H 1 8.188 0.00 . 1 . . . . . 25 TYR H . 51880 3 52 . 1 . 1 25 25 TYR N N 15 121.271 0.00 . 1 . . . . . 25 TYR N . 51880 3 53 . 1 . 1 26 26 LYS H H 1 11.041 0.00 . 1 . . . . . 26 LYS H . 51880 3 54 . 1 . 1 26 26 LYS N N 15 121.014 0.00 . 1 . . . . . 26 LYS N . 51880 3 55 . 1 . 1 27 27 GLY H H 1 7.664 0.00 . 1 . . . . . 27 GLY H . 51880 3 56 . 1 . 1 27 27 GLY N N 15 110.612 0.00 . 1 . . . . . 27 GLY N . 51880 3 57 . 1 . 1 28 28 GLY H H 1 10.037 0.00 . 1 . . . . . 28 GLY H . 51880 3 58 . 1 . 1 28 28 GLY N N 15 110.279 0.00 . 1 . . . . . 28 GLY N . 51880 3 59 . 1 . 1 29 29 TYR H H 1 8.785 0.00 . 1 . . . . . 29 TYR H . 51880 3 60 . 1 . 1 29 29 TYR N N 15 114.723 0.00 . 1 . . . . . 29 TYR N . 51880 3 61 . 1 . 1 30 30 CYS H H 1 10.015 0.00 . 1 . . . . . 30 CYS H . 51880 3 62 . 1 . 1 30 30 CYS N N 15 118.781 0.00 . 1 . . . . . 30 CYS N . 51880 3 63 . 1 . 1 31 31 ALA H H 1 10.412 0.00 . 1 . . . . . 31 ALA H . 51880 3 64 . 1 . 1 31 31 ALA N N 15 132.983 0.00 . 1 . . . . . 31 ALA N . 51880 3 65 . 1 . 1 32 32 LYS H H 1 9.522 0.00 . 1 . . . . . 32 LYS H . 51880 3 66 . 1 . 1 32 32 LYS N N 15 119.965 0.00 . 1 . . . . . 32 LYS N . 51880 3 67 . 1 . 1 33 33 GLY H H 1 8.889 0.00 . 1 . . . . . 33 GLY H . 51880 3 68 . 1 . 1 33 33 GLY N N 15 107.089 0.00 . 1 . . . . . 33 GLY N . 51880 3 69 . 1 . 1 34 34 GLY H H 1 7.198 0.00 . 1 . . . . . 34 GLY H . 51880 3 70 . 1 . 1 34 34 GLY N N 15 102.131 0.00 . 1 . . . . . 34 GLY N . 51880 3 71 . 1 . 1 35 35 PHE H H 1 7.291 0.00 . 1 . . . . . 35 PHE H . 51880 3 72 . 1 . 1 35 35 PHE N N 15 119.187 0.00 . 1 . . . . . 35 PHE N . 51880 3 73 . 1 . 1 36 36 VAL H H 1 8.111 0.00 . 1 . . . . . 36 VAL H . 51880 3 74 . 1 . 1 36 36 VAL N N 15 118.124 0.00 . 1 . . . . . 36 VAL N . 51880 3 75 . 1 . 1 37 37 CYS H H 1 10.32 0.00 . 1 . . . . . 37 CYS H . 51880 3 76 . 1 . 1 37 37 CYS N N 15 130.6 0.00 . 1 . . . . . 37 CYS N . 51880 3 77 . 1 . 1 38 38 LYS H H 1 9.150 0.00 . 1 . . . . . 38 LYS H . 51880 3 78 . 1 . 1 38 38 LYS N N 15 135.983 0.00 . 1 . . . . . 38 LYS N . 51880 3 79 . 1 . 1 39 39 CYS H H 1 7.805 0.00 . 1 . . . . . 39 CYS H . 51880 3 80 . 1 . 1 39 39 CYS N N 15 120.960 0.00 . 1 . . . . . 39 CYS N . 51880 3 81 . 1 . 1 40 40 TYR H H 1 8.923 0.00 . 1 . . . . . 40 TYR H . 51880 3 82 . 1 . 1 40 40 TYR N N 15 128.082 0.00 . 1 . . . . . 40 TYR N . 51880 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPG membranes with calcium' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 (H)NH' . . . 51880 4 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51880 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PHE H H 1 7.792 0.00 . 1 . . . . . 2 PHE H . 51880 4 2 . 1 . 1 2 2 PHE N N 15 123.039 0.00 . 1 . . . . . 2 PHE N . 51880 4 3 . 1 . 1 3 3 GLY H H 1 8.441 0.00 . 1 . . . . . 3 GLY H . 51880 4 4 . 1 . 1 3 3 GLY N N 15 101.473 0.00 . 1 . . . . . 3 GLY N . 51880 4 5 . 1 . 1 4 4 CYS H H 1 8.234 0.00 . 1 . . . . . 4 CYS H . 51880 4 6 . 1 . 1 4 4 CYS N N 15 123.908 0.00 . 1 . . . . . 4 CYS N . 51880 4 7 . 1 . 1 5 5 ASN H H 1 7.969 0.00 . 1 . . . . . 5 ASN H . 51880 4 8 . 1 . 1 5 5 ASN N N 15 123.207 0.00 . 1 . . . . . 5 ASN N . 51880 4 9 . 1 . 1 6 6 GLY H H 1 6.938 0.00 . 1 . . . . . 6 GLY H . 51880 4 10 . 1 . 1 6 6 GLY N N 15 106.269 0.00 . 1 . . . . . 6 GLY N . 51880 4 11 . 1 . 1 8 8 TRP H H 1 6.273 0.00 . 1 . . . . . 8 TRP H . 51880 4 12 . 1 . 1 8 8 TRP HE1 H 1 10.897 0.00 . 1 . . . . . 8 TRP HE1 . 51880 4 13 . 1 . 1 8 8 TRP N N 15 112.271 0.00 . 1 . . . . . 8 TRP N . 51880 4 14 . 1 . 1 8 8 TRP NE1 N 15 135.162 0.00 . 1 . . . . . 8 TRP NE1 . 51880 4 15 . 1 . 1 9 9 ASP H H 1 7.609 0.00 . 1 . . . . . 9 ASP H . 51880 4 16 . 1 . 1 9 9 ASP N N 15 124.930 0.00 . 1 . . . . . 9 ASP N . 51880 4 17 . 1 . 1 10 10 GLU H H 1 8.609 0.00 . 1 . . . . . 10 GLU H . 51880 4 18 . 1 . 1 10 10 GLU N N 15 124.365 0.00 . 1 . . . . . 10 GLU N . 51880 4 19 . 1 . 1 11 11 ASP H H 1 8.405 0.00 . 1 . . . . . 11 ASP H . 51880 4 20 . 1 . 1 11 11 ASP N N 15 127.902 0.00 . 1 . . . . . 11 ASP N . 51880 4 21 . 1 . 1 12 12 ASP H H 1 7.231 0.00 . 1 . . . . . 12 ASP H . 51880 4 22 . 1 . 1 12 12 ASP N N 15 119.570 0.00 . 1 . . . . . 12 ASP N . 51880 4 23 . 1 . 1 13 13 MET H H 1 8.451 0.00 . 1 . . . . . 13 MET H . 51880 4 24 . 1 . 1 13 13 MET N N 15 117.203 0.00 . 1 . . . . . 13 MET N . 51880 4 25 . 1 . 1 14 14 GLN H H 1 7.859 0.00 . 1 . . . . . 14 GLN H . 51880 4 26 . 1 . 1 14 14 GLN N N 15 123.096 0.00 . 1 . . . . . 14 GLN N . 51880 4 27 . 1 . 1 15 15 CYS H H 1 7.380 0.00 . 1 . . . . . 15 CYS H . 51880 4 28 . 1 . 1 15 15 CYS N N 15 121.130 0.00 . 1 . . . . . 15 CYS N . 51880 4 29 . 1 . 1 16 16 HIS H H 1 9.681 0.00 . 1 . . . . . 16 HIS H . 51880 4 30 . 1 . 1 16 16 HIS HE2 H 1 12.228 0.00 . 1 . . . . . 16 HIS HE2 . 51880 4 31 . 1 . 1 16 16 HIS N N 15 122.637 0.00 . 1 . . . . . 16 HIS N . 51880 4 32 . 1 . 1 16 16 HIS NE2 N 15 163.343 0.00 . 1 . . . . . 16 HIS NE2 . 51880 4 33 . 1 . 1 17 17 ASN H H 1 9.024 0.00 . 1 . . . . . 17 ASN H . 51880 4 34 . 1 . 1 17 17 ASN N N 15 116.977 0.00 . 1 . . . . . 17 ASN N . 51880 4 35 . 1 . 1 18 18 HIS H H 1 8.087 0.00 . 1 . . . . . 18 HIS H . 51880 4 36 . 1 . 1 18 18 HIS HE2 H 1 10.715 0.00 . 1 . . . . . 18 HIS HE2 . 51880 4 37 . 1 . 1 18 18 HIS N N 15 121.918 0.00 . 1 . . . . . 18 HIS N . 51880 4 38 . 1 . 1 18 18 HIS NE2 N 15 169.523 0.00 . 1 . . . . . 18 HIS NE2 . 51880 4 39 . 1 . 1 19 19 CYS H H 1 8.973 0.00 . 1 . . . . . 19 CYS H . 51880 4 40 . 1 . 1 19 19 CYS N N 15 121.287 0.00 . 1 . . . . . 19 CYS N . 51880 4 41 . 1 . 1 20 20 LYS H H 1 8.499 0.00 . 1 . . . . . 20 LYS H . 51880 4 42 . 1 . 1 20 20 LYS N N 15 116.144 0.00 . 1 . . . . . 20 LYS N . 51880 4 43 . 1 . 1 21 21 SER H H 1 7.470 0.00 . 1 . . . . . 21 SER H . 51880 4 44 . 1 . 1 21 21 SER N N 15 116.267 0.00 . 1 . . . . . 21 SER N . 51880 4 45 . 1 . 1 22 22 ILE H H 1 7.917 0.00 . 1 . . . . . 22 ILE H . 51880 4 46 . 1 . 1 22 22 ILE N N 15 127.533 0.00 . 1 . . . . . 22 ILE N . 51880 4 47 . 1 . 1 23 23 LYS H H 1 8.953 0.00 . 1 . . . . . 23 LYS H . 51880 4 48 . 1 . 1 23 23 LYS N N 15 132.698 0.00 . 1 . . . . . 23 LYS N . 51880 4 49 . 1 . 1 24 24 GLY H H 1 9.016 0.00 . 1 . . . . . 24 GLY H . 51880 4 50 . 1 . 1 24 24 GLY N N 15 116.175 0.00 . 1 . . . . . 24 GLY N . 51880 4 51 . 1 . 1 25 25 TYR H H 1 8.170 0.00 . 1 . . . . . 25 TYR H . 51880 4 52 . 1 . 1 25 25 TYR N N 15 120.274 0.00 . 1 . . . . . 25 TYR N . 51880 4 53 . 1 . 1 26 26 LYS H H 1 11.013 0.00 . 1 . . . . . 26 LYS H . 51880 4 54 . 1 . 1 26 26 LYS N N 15 120.402 0.00 . 1 . . . . . 26 LYS N . 51880 4 55 . 1 . 1 27 27 GLY H H 1 7.671 0.00 . 1 . . . . . 27 GLY H . 51880 4 56 . 1 . 1 27 27 GLY N N 15 109.321 0.00 . 1 . . . . . 27 GLY N . 51880 4 57 . 1 . 1 28 28 GLY H H 1 9.843 0.00 . 1 . . . . . 28 GLY H . 51880 4 58 . 1 . 1 28 28 GLY N N 15 109.125 0.00 . 1 . . . . . 28 GLY N . 51880 4 59 . 1 . 1 29 29 TYR H H 1 8.714 0.00 . 1 . . . . . 29 TYR H . 51880 4 60 . 1 . 1 29 29 TYR N N 15 113.080 0.00 . 1 . . . . . 29 TYR N . 51880 4 61 . 1 . 1 30 30 CYS H H 1 9.343 0.00 . 1 . . . . . 30 CYS H . 51880 4 62 . 1 . 1 30 30 CYS N N 15 117.718 0.00 . 1 . . . . . 30 CYS N . 51880 4 63 . 1 . 1 32 32 LYS H H 1 9.646 0.00 . 1 . . . . . 32 LYS H . 51880 4 64 . 1 . 1 32 32 LYS N N 15 120.322 0.00 . 1 . . . . . 32 LYS N . 51880 4 65 . 1 . 1 33 33 GLY H H 1 9.018 0.00 . 1 . . . . . 33 GLY H . 51880 4 66 . 1 . 1 33 33 GLY N N 15 106.450 0.00 . 1 . . . . . 33 GLY N . 51880 4 67 . 1 . 1 34 34 GLY H H 1 7.211 0.00 . 1 . . . . . 34 GLY H . 51880 4 68 . 1 . 1 34 34 GLY N N 15 102.045 0.00 . 1 . . . . . 34 GLY N . 51880 4 69 . 1 . 1 35 35 PHE H H 1 7.343 0.00 . 1 . . . . . 35 PHE H . 51880 4 70 . 1 . 1 35 35 PHE N N 15 118.626 0.00 . 1 . . . . . 35 PHE N . 51880 4 71 . 1 . 1 36 36 VAL H H 1 8.043 0.00 . 1 . . . . . 36 VAL H . 51880 4 72 . 1 . 1 36 36 VAL N N 15 117.216 0.00 . 1 . . . . . 36 VAL N . 51880 4 73 . 1 . 1 37 37 CYS H H 1 10.235 0.00 . 1 . . . . . 37 CYS H . 51880 4 74 . 1 . 1 37 37 CYS N N 15 129.934 0.00 . 1 . . . . . 37 CYS N . 51880 4 75 . 1 . 1 38 38 LYS H H 1 8.832 0.00 . 1 . . . . . 38 LYS H . 51880 4 76 . 1 . 1 38 38 LYS N N 15 135.891 0.00 . 1 . . . . . 38 LYS N . 51880 4 77 . 1 . 1 39 39 CYS H H 1 7.978 0.00 . 1 . . . . . 39 CYS H . 51880 4 78 . 1 . 1 39 39 CYS N N 15 122.421 0.00 . 1 . . . . . 39 CYS N . 51880 4 79 . 1 . 1 40 40 TYR H H 1 8.956 0.00 . 1 . . . . . 40 TYR H . 51880 4 80 . 1 . 1 40 40 TYR N N 15 127.794 0.00 . 1 . . . . . 40 TYR N . 51880 4 stop_ save_ save_assigned_chemical_shifts_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPC membranes with calcium' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 3 '2D (H)NH' . . . 51880 5 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51880 5 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PHE H H 1 7.739 0.00 . 1 . . . . . 2 PHE H . 51880 5 2 . 1 . 1 2 2 PHE N N 15 122.695 0.00 . 1 . . . . . 2 PHE N . 51880 5 3 . 1 . 1 3 3 GLY H H 1 8.396 0.00 . 1 . . . . . 3 GLY H . 51880 5 4 . 1 . 1 3 3 GLY N N 15 101.561 0.00 . 1 . . . . . 3 GLY N . 51880 5 5 . 1 . 1 4 4 CYS H H 1 8.115 0.00 . 1 . . . . . 4 CYS H . 51880 5 6 . 1 . 1 4 4 CYS N N 15 124.162 0.00 . 1 . . . . . 4 CYS N . 51880 5 7 . 1 . 1 5 5 ASN H H 1 8.083 0.00 . 1 . . . . . 5 ASN H . 51880 5 8 . 1 . 1 5 5 ASN N N 15 123.759 0.00 . 1 . . . . . 5 ASN N . 51880 5 9 . 1 . 1 6 6 GLY H H 1 6.990 0.00 . 1 . . . . . 6 GLY H . 51880 5 10 . 1 . 1 6 6 GLY N N 15 107.069 0.00 . 1 . . . . . 6 GLY N . 51880 5 11 . 1 . 1 8 8 TRP H H 1 6.236 0.00 . 1 . . . . . 8 TRP H . 51880 5 12 . 1 . 1 8 8 TRP HE1 H 1 10.935 0.00 . 1 . . . . . 8 TRP HE1 . 51880 5 13 . 1 . 1 8 8 TRP N N 15 112.470 0.00 . 1 . . . . . 8 TRP N . 51880 5 14 . 1 . 1 8 8 TRP NE1 N 15 135.5 0.00 . 1 . . . . . 8 TRP NE1 . 51880 5 15 . 1 . 1 9 9 ASP H H 1 7.599 0.00 . 1 . . . . . 9 ASP H . 51880 5 16 . 1 . 1 9 9 ASP N N 15 124.768 0.00 . 1 . . . . . 9 ASP N . 51880 5 17 . 1 . 1 10 10 GLU H H 1 8.573 0.00 . 1 . . . . . 10 GLU H . 51880 5 18 . 1 . 1 10 10 GLU N N 15 124.340 0.00 . 1 . . . . . 10 GLU N . 51880 5 19 . 1 . 1 11 11 ASP H H 1 8.448 0.00 . 1 . . . . . 11 ASP H . 51880 5 20 . 1 . 1 11 11 ASP N N 15 128.267 0.00 . 1 . . . . . 11 ASP N . 51880 5 21 . 1 . 1 12 12 ASP H H 1 7.149 0.00 . 1 . . . . . 12 ASP H . 51880 5 22 . 1 . 1 12 12 ASP N N 15 119.563 0.00 . 1 . . . . . 12 ASP N . 51880 5 23 . 1 . 1 13 13 MET H H 1 8.458 0.00 . 1 . . . . . 13 MET H . 51880 5 24 . 1 . 1 13 13 MET N N 15 117.461 0.00 . 1 . . . . . 13 MET N . 51880 5 25 . 1 . 1 14 14 GLN H H 1 7.805 0.00 . 1 . . . . . 14 GLN H . 51880 5 26 . 1 . 1 14 14 GLN N N 15 123.264 0.00 . 1 . . . . . 14 GLN N . 51880 5 27 . 1 . 1 15 15 CYS H H 1 7.291 0.00 . 1 . . . . . 15 CYS H . 51880 5 28 . 1 . 1 15 15 CYS N N 15 121.742 0.00 . 1 . . . . . 15 CYS N . 51880 5 29 . 1 . 1 16 16 HIS H H 1 9.562 0.00 . 1 . . . . . 16 HIS H . 51880 5 30 . 1 . 1 16 16 HIS HE2 H 1 12.173 0.00 . 1 . . . . . 16 HIS HE2 . 51880 5 31 . 1 . 1 16 16 HIS N N 15 123.303 0.00 . 1 . . . . . 16 HIS N . 51880 5 32 . 1 . 1 16 16 HIS NE2 N 15 164.254 0.00 . 1 . . . . . 16 HIS NE2 . 51880 5 33 . 1 . 1 17 17 ASN H H 1 8.876 0.00 . 1 . . . . . 17 ASN H . 51880 5 34 . 1 . 1 17 17 ASN N N 15 116.343 0.00 . 1 . . . . . 17 ASN N . 51880 5 35 . 1 . 1 18 18 HIS H H 1 8.072 0.00 . 1 . . . . . 18 HIS H . 51880 5 36 . 1 . 1 18 18 HIS HE2 H 1 10.661 0.00 . 1 . . . . . 18 HIS HE2 . 51880 5 37 . 1 . 1 18 18 HIS N N 15 123.168 0.00 . 1 . . . . . 18 HIS N . 51880 5 38 . 1 . 1 18 18 HIS NE2 N 15 167.864 0.00 . 1 . . . . . 18 HIS NE2 . 51880 5 39 . 1 . 1 19 19 CYS H H 1 8.961 0.00 . 1 . . . . . 19 CYS H . 51880 5 40 . 1 . 1 19 19 CYS N N 15 122.190 0.00 . 1 . . . . . 19 CYS N . 51880 5 41 . 1 . 1 20 20 LYS H H 1 8.323 0.00 . 1 . . . . . 20 LYS H . 51880 5 42 . 1 . 1 20 20 LYS N N 15 115.194 0.00 . 1 . . . . . 20 LYS N . 51880 5 43 . 1 . 1 21 21 SER H H 1 7.636 0.00 . 1 . . . . . 21 SER H . 51880 5 44 . 1 . 1 21 21 SER N N 15 117.510 0.00 . 1 . . . . . 21 SER N . 51880 5 45 . 1 . 1 22 22 ILE H H 1 7.919 0.00 . 1 . . . . . 22 ILE H . 51880 5 46 . 1 . 1 22 22 ILE N N 15 128.523 0.00 . 1 . . . . . 22 ILE N . 51880 5 47 . 1 . 1 23 23 LYS H H 1 8.842 0.00 . 1 . . . . . 23 LYS H . 51880 5 48 . 1 . 1 23 23 LYS N N 15 131.112 0.00 . 1 . . . . . 23 LYS N . 51880 5 49 . 1 . 1 24 24 GLY H H 1 8.934 0.00 . 1 . . . . . 24 GLY H . 51880 5 50 . 1 . 1 24 24 GLY N N 15 116.327 0.00 . 1 . . . . . 24 GLY N . 51880 5 51 . 1 . 1 25 25 TYR H H 1 8.452 0.00 . 1 . . . . . 25 TYR H . 51880 5 52 . 1 . 1 25 25 TYR N N 15 121.419 0.00 . 1 . . . . . 25 TYR N . 51880 5 53 . 1 . 1 26 26 LYS H H 1 11.178 0.00 . 1 . . . . . 26 LYS H . 51880 5 54 . 1 . 1 26 26 LYS N N 15 120.452 0.00 . 1 . . . . . 26 LYS N . 51880 5 55 . 1 . 1 27 27 GLY H H 1 7.695 0.00 . 1 . . . . . 27 GLY H . 51880 5 56 . 1 . 1 27 27 GLY N N 15 109.982 0.00 . 1 . . . . . 27 GLY N . 51880 5 57 . 1 . 1 28 28 GLY H H 1 9.890 0.00 . 1 . . . . . 28 GLY H . 51880 5 58 . 1 . 1 28 28 GLY N N 15 109.682 0.00 . 1 . . . . . 28 GLY N . 51880 5 59 . 1 . 1 29 29 TYR H H 1 8.557 0.00 . 1 . . . . . 29 TYR H . 51880 5 60 . 1 . 1 29 29 TYR N N 15 112.879 0.00 . 1 . . . . . 29 TYR N . 51880 5 61 . 1 . 1 30 30 CYS H H 1 9.336 0.00 . 1 . . . . . 30 CYS H . 51880 5 62 . 1 . 1 30 30 CYS N N 15 117.172 0.00 . 1 . . . . . 30 CYS N . 51880 5 63 . 1 . 1 32 32 LYS H H 1 9.523 0.00 . 1 . . . . . 32 LYS H . 51880 5 64 . 1 . 1 32 32 LYS N N 15 119.423 0.00 . 1 . . . . . 32 LYS N . 51880 5 65 . 1 . 1 33 33 GLY H H 1 8.909 0.00 . 1 . . . . . 33 GLY H . 51880 5 66 . 1 . 1 33 33 GLY N N 15 106.664 0.00 . 1 . . . . . 33 GLY N . 51880 5 67 . 1 . 1 34 34 GLY H H 1 7.220 0.00 . 1 . . . . . 34 GLY H . 51880 5 68 . 1 . 1 34 34 GLY N N 15 101.658 0.00 . 1 . . . . . 34 GLY N . 51880 5 69 . 1 . 1 35 35 PHE H H 1 7.370 0.00 . 1 . . . . . 35 PHE H . 51880 5 70 . 1 . 1 35 35 PHE N N 15 119.073 0.00 . 1 . . . . . 35 PHE N . 51880 5 71 . 1 . 1 36 36 VAL H H 1 7.998 0.00 . 1 . . . . . 36 VAL H . 51880 5 72 . 1 . 1 36 36 VAL N N 15 117.871 0.00 . 1 . . . . . 36 VAL N . 51880 5 73 . 1 . 1 37 37 CYS H H 1 10.255 0.00 . 1 . . . . . 37 CYS H . 51880 5 74 . 1 . 1 37 37 CYS N N 15 130.469 0.00 . 1 . . . . . 37 CYS N . 51880 5 75 . 1 . 1 38 38 LYS H H 1 8.883 0.00 . 1 . . . . . 38 LYS H . 51880 5 76 . 1 . 1 38 38 LYS N N 15 136.267 0.00 . 1 . . . . . 38 LYS N . 51880 5 77 . 1 . 1 39 39 CYS H H 1 7.780 0.00 . 1 . . . . . 39 CYS H . 51880 5 78 . 1 . 1 39 39 CYS N N 15 122.879 0.00 . 1 . . . . . 39 CYS N . 51880 5 79 . 1 . 1 40 40 TYR H H 1 9.018 0.00 . 1 . . . . . 40 TYR H . 51880 5 80 . 1 . 1 40 40 TYR N N 15 128.695 0.00 . 1 . . . . . 40 TYR N . 51880 5 stop_ save_ save_assigned_chemical_shifts_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name 'Plectasin in complex with Lipid II in DOPG membranes with magnesium' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 (H)NH' . . . 51880 6 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51880 6 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PHE H H 1 7.751 0.00 . 1 . . . . . 2 PHE H . 51880 6 2 . 1 . 1 2 2 PHE N N 15 122.789 0.00 . 1 . . . . . 2 PHE N . 51880 6 3 . 1 . 1 3 3 GLY H H 1 8.396 0.00 . 1 . . . . . 3 GLY H . 51880 6 4 . 1 . 1 3 3 GLY N N 15 101.268 0.00 . 1 . . . . . 3 GLY N . 51880 6 5 . 1 . 1 4 4 CYS H H 1 8.142 0.00 . 1 . . . . . 4 CYS H . 51880 6 6 . 1 . 1 4 4 CYS N N 15 123.878 0.00 . 1 . . . . . 4 CYS N . 51880 6 7 . 1 . 1 5 5 ASN H H 1 7.969 0.00 . 1 . . . . . 5 ASN H . 51880 6 8 . 1 . 1 5 5 ASN N N 15 123.207 0.00 . 1 . . . . . 5 ASN N . 51880 6 9 . 1 . 1 6 6 GLY H H 1 6.930 0.00 . 1 . . . . . 6 GLY H . 51880 6 10 . 1 . 1 6 6 GLY N N 15 106.389 0.00 . 1 . . . . . 6 GLY N . 51880 6 11 . 1 . 1 8 8 TRP H H 1 6.316 0.00 . 1 . . . . . 8 TRP H . 51880 6 12 . 1 . 1 8 8 TRP HE1 H 1 10.878 0.00 . 1 . . . . . 8 TRP HE1 . 51880 6 13 . 1 . 1 8 8 TRP N N 15 112.366 0.00 . 1 . . . . . 8 TRP N . 51880 6 14 . 1 . 1 8 8 TRP NE1 N 15 134.993 0.00 . 1 . . . . . 8 TRP NE1 . 51880 6 15 . 1 . 1 9 9 ASP H H 1 7.530 0.00 . 1 . . . . . 9 ASP H . 51880 6 16 . 1 . 1 9 9 ASP N N 15 124.800 0.00 . 1 . . . . . 9 ASP N . 51880 6 17 . 1 . 1 10 10 GLU H H 1 8.535 0.00 . 1 . . . . . 10 GLU H . 51880 6 18 . 1 . 1 10 10 GLU N N 15 123.819 0.00 . 1 . . . . . 10 GLU N . 51880 6 19 . 1 . 1 11 11 ASP H H 1 8.375 0.00 . 1 . . . . . 11 ASP H . 51880 6 20 . 1 . 1 11 11 ASP N N 15 127.159 0.00 . 1 . . . . . 11 ASP N . 51880 6 21 . 1 . 1 12 12 ASP H H 1 7.126 0.00 . 1 . . . . . 12 ASP H . 51880 6 22 . 1 . 1 12 12 ASP N N 15 119.215 0.00 . 1 . . . . . 12 ASP N . 51880 6 23 . 1 . 1 13 13 MET H H 1 8.463 0.00 . 1 . . . . . 13 MET H . 51880 6 24 . 1 . 1 13 13 MET N N 15 116.973 0.00 . 1 . . . . . 13 MET N . 51880 6 25 . 1 . 1 14 14 GLN H H 1 7.863 0.00 . 1 . . . . . 14 GLN H . 51880 6 26 . 1 . 1 14 14 GLN N N 15 122.787 0.00 . 1 . . . . . 14 GLN N . 51880 6 27 . 1 . 1 15 15 CYS H H 1 7.271 0.00 . 1 . . . . . 15 CYS H . 51880 6 28 . 1 . 1 15 15 CYS N N 15 121.511 0.00 . 1 . . . . . 15 CYS N . 51880 6 29 . 1 . 1 16 16 HIS H H 1 9.437 0.00 . 1 . . . . . 16 HIS H . 51880 6 30 . 1 . 1 16 16 HIS HE2 H 1 12.099 0.00 . 1 . . . . . 16 HIS HE2 . 51880 6 31 . 1 . 1 16 16 HIS N N 15 122.694 0.00 . 1 . . . . . 16 HIS N . 51880 6 32 . 1 . 1 16 16 HIS NE2 N 15 164.086 0.00 . 1 . . . . . 16 HIS NE2 . 51880 6 33 . 1 . 1 17 17 ASN H H 1 8.958 0.00 . 1 . . . . . 17 ASN H . 51880 6 34 . 1 . 1 17 17 ASN N N 15 116.350 0.00 . 1 . . . . . 17 ASN N . 51880 6 35 . 1 . 1 18 18 HIS H H 1 8.067 0.00 . 1 . . . . . 18 HIS H . 51880 6 36 . 1 . 1 18 18 HIS HE2 H 1 10.723 0.00 . 1 . . . . . 18 HIS HE2 . 51880 6 37 . 1 . 1 18 18 HIS N N 15 122.064 0.00 . 1 . . . . . 18 HIS N . 51880 6 38 . 1 . 1 18 18 HIS NE2 N 15 167.027 0.00 . 1 . . . . . 18 HIS NE2 . 51880 6 39 . 1 . 1 19 19 CYS H H 1 8.961 0.00 . 1 . . . . . 19 CYS H . 51880 6 40 . 1 . 1 19 19 CYS N N 15 121.720 0.00 . 1 . . . . . 19 CYS N . 51880 6 41 . 1 . 1 20 20 LYS H H 1 8.302 0.00 . 1 . . . . . 20 LYS H . 51880 6 42 . 1 . 1 20 20 LYS N N 15 115.385 0.00 . 1 . . . . . 20 LYS N . 51880 6 43 . 1 . 1 21 21 SER H H 1 7.545 0.00 . 1 . . . . . 21 SER H . 51880 6 44 . 1 . 1 21 21 SER N N 15 116.628 0.00 . 1 . . . . . 21 SER N . 51880 6 45 . 1 . 1 22 22 ILE H H 1 7.892 0.00 . 1 . . . . . 22 ILE H . 51880 6 46 . 1 . 1 22 22 ILE N N 15 127.900 0.00 . 1 . . . . . 22 ILE N . 51880 6 47 . 1 . 1 23 23 LYS H H 1 8.952 0.00 . 1 . . . . . 23 LYS H . 51880 6 48 . 1 . 1 23 23 LYS N N 15 131.689 0.00 . 1 . . . . . 23 LYS N . 51880 6 49 . 1 . 1 24 24 GLY H H 1 8.958 0.00 . 1 . . . . . 24 GLY H . 51880 6 50 . 1 . 1 24 24 GLY N N 15 116.350 0.00 . 1 . . . . . 24 GLY N . 51880 6 51 . 1 . 1 25 25 TYR H H 1 8.286 0.00 . 1 . . . . . 25 TYR H . 51880 6 52 . 1 . 1 25 25 TYR N N 15 120.769 0.00 . 1 . . . . . 25 TYR N . 51880 6 53 . 1 . 1 26 26 LYS H H 1 11.087 0.00 . 1 . . . . . 26 LYS H . 51880 6 54 . 1 . 1 26 26 LYS N N 15 120.148 0.00 . 1 . . . . . 26 LYS N . 51880 6 55 . 1 . 1 27 27 GLY H H 1 7.662 0.00 . 1 . . . . . 27 GLY H . 51880 6 56 . 1 . 1 27 27 GLY N N 15 109.708 0.00 . 1 . . . . . 27 GLY N . 51880 6 57 . 1 . 1 28 28 GLY H H 1 9.932 0.00 . 1 . . . . . 28 GLY H . 51880 6 58 . 1 . 1 28 28 GLY N N 15 109.427 0.00 . 1 . . . . . 28 GLY N . 51880 6 59 . 1 . 1 29 29 TYR H H 1 8.742 0.00 . 1 . . . . . 29 TYR H . 51880 6 60 . 1 . 1 29 29 TYR N N 15 112.540 0.00 . 1 . . . . . 29 TYR N . 51880 6 61 . 1 . 1 30 30 CYS H H 1 9.234 0.00 . 1 . . . . . 30 CYS H . 51880 6 62 . 1 . 1 30 30 CYS N N 15 117.602 0.00 . 1 . . . . . 30 CYS N . 51880 6 63 . 1 . 1 32 32 LYS H H 1 9.595 0.00 . 1 . . . . . 32 LYS H . 51880 6 64 . 1 . 1 32 32 LYS N N 15 119.584 0.00 . 1 . . . . . 32 LYS N . 51880 6 65 . 1 . 1 33 33 GLY H H 1 8.961 0.00 . 1 . . . . . 33 GLY H . 51880 6 66 . 1 . 1 33 33 GLY N N 15 106.223 0.00 . 1 . . . . . 33 GLY N . 51880 6 67 . 1 . 1 34 34 GLY H H 1 7.164 0.00 . 1 . . . . . 34 GLY H . 51880 6 68 . 1 . 1 34 34 GLY N N 15 101.390 0.00 . 1 . . . . . 34 GLY N . 51880 6 69 . 1 . 1 35 35 PHE H H 1 7.340 0.00 . 1 . . . . . 35 PHE H . 51880 6 70 . 1 . 1 35 35 PHE N N 15 118.820 0.00 . 1 . . . . . 35 PHE N . 51880 6 71 . 1 . 1 36 36 VAL H H 1 8.037 0.00 . 1 . . . . . 36 VAL H . 51880 6 72 . 1 . 1 36 36 VAL N N 15 117.454 0.00 . 1 . . . . . 36 VAL N . 51880 6 73 . 1 . 1 37 37 CYS H H 1 10.171 0.00 . 1 . . . . . 37 CYS H . 51880 6 74 . 1 . 1 37 37 CYS N N 15 129.903 0.00 . 1 . . . . . 37 CYS N . 51880 6 75 . 1 . 1 38 38 LYS H H 1 8.903 0.00 . 1 . . . . . 38 LYS H . 51880 6 76 . 1 . 1 38 38 LYS N N 15 135.861 0.00 . 1 . . . . . 38 LYS N . 51880 6 77 . 1 . 1 39 39 CYS H H 1 7.978 0.00 . 1 . . . . . 39 CYS H . 51880 6 78 . 1 . 1 39 39 CYS N N 15 122.421 0.00 . 1 . . . . . 39 CYS N . 51880 6 79 . 1 . 1 40 40 TYR H H 1 8.956 0.00 . 1 . . . . . 40 TYR H . 51880 6 80 . 1 . 1 40 40 TYR N N 15 127.975 0.00 . 1 . . . . . 40 TYR N . 51880 6 stop_ save_ save_assigned_chemical_shifts_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name 'labeled Lipid II in complex with plectasin in DOPC membranes' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 (H)NH' . . . 51880 7 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51880 7 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 1 1 ALA C C 13 174.970 0.00 . 1 . . . . . 1 ALA C . 51880 7 2 . 2 . 2 1 1 ALA CA C 13 50.292 0.03 . 1 . . . . . 1 ALA CA . 51880 7 3 . 2 . 2 1 1 ALA CB C 13 23.172 0.09 . 1 . . . . . 1 ALA CB . 51880 7 4 . 2 . 2 2 2 FGA C C 13 180.579 0.04 . 1 . . . . . 2 FGA C . 51880 7 5 . 2 . 2 2 2 FGA CA C 13 56.456 0.10 . 1 . . . . . 2 FGA CA . 51880 7 6 . 2 . 2 2 2 FGA CB C 13 28.838 0.11 . 1 . . . . . 2 FGA CB . 51880 7 7 . 2 . 2 2 2 FGA CG C 13 32.518 0.12 . 1 . . . . . 2 FGA CG . 51880 7 8 . 2 . 2 2 2 FGA CD C 13 177.109 0.02 . 1 . . . . . 2 FGA CD . 51880 7 9 . 2 . 2 3 3 LYS C C 13 177.334 0.00 . 1 . . . . . 3 LYS C . 51880 7 10 . 2 . 2 3 3 LYS CA C 13 58.647 0.08 . 1 . . . . . 3 LYS CA . 51880 7 11 . 2 . 2 3 3 LYS CB C 13 33.086 0.05 . 1 . . . . . 3 LYS CB . 51880 7 12 . 2 . 2 3 3 LYS CG C 13 24.089 0.01 . 1 . . . . . 3 LYS CG . 51880 7 13 . 2 . 2 3 3 LYS CD C 13 29.089 0.12 . 1 . . . . . 3 LYS CD . 51880 7 14 . 2 . 2 4 4 DAL C C 13 177.174 0.00 . 1 . . . . . 4 DAL C . 51880 7 15 . 2 . 2 4 4 DAL CA C 13 51.917 0.09 . 1 . . . . . 4 DAL CA . 51880 7 16 . 2 . 2 4 4 DAL CB C 13 18.839 0.08 . 1 . . . . . 4 DAL CB . 51880 7 17 . 2 . 2 6 6 MUB C1 C 13 97.323 0.06 . 1 . . . . . 6 MUB C1 . 51880 7 18 . 2 . 2 6 6 MUB C2 C 13 55.749 0.11 . 1 . . . . . 6 MUB C2 . 51880 7 19 . 2 . 2 6 6 MUB C3 C 13 77.551 0.30 . 1 . . . . . 6 MUB C3 . 51880 7 20 . 2 . 2 6 6 MUB C4 C 13 78.241 0.17 . 1 . . . . . 6 MUB C4 . 51880 7 21 . 2 . 2 6 6 MUB C5 C 13 73.151 0.20 . 1 . . . . . 6 MUB C5 . 51880 7 22 . 2 . 2 6 6 MUB C6 C 13 64.442 0.33 . 1 . . . . . 6 MUB C6 . 51880 7 23 . 2 . 2 6 6 MUB C7 C 13 174.829 0.17 . 1 . . . . . 6 MUB C7 . 51880 7 24 . 2 . 2 6 6 MUB C8 C 13 25.481 0.00 . 1 . . . . . 6 MUB C8 . 51880 7 25 . 2 . 2 6 6 MUB C9 C 13 79.214 0.24 . 1 . . . . . 6 MUB C9 . 51880 7 26 . 2 . 2 6 6 MUB C10 C 13 177.194 0.00 . 1 . . . . . 6 MUB C10 . 51880 7 27 . 2 . 2 6 6 MUB C11 C 13 20.677 0.13 . 1 . . . . . 6 MUB C11 . 51880 7 28 . 2 . 2 7 7 NAG C1 C 13 103.085 0.16 . 1 . . . . . 7 NAG C1 . 51880 7 29 . 2 . 2 7 7 NAG C2 C 13 58.603 0.14 . 1 . . . . . 7 NAG C2 . 51880 7 30 . 2 . 2 7 7 NAG C3 C 13 76.681 0.12 . 1 . . . . . 7 NAG C3 . 51880 7 31 . 2 . 2 7 7 NAG C4 C 13 72.954 0.19 . 1 . . . . . 7 NAG C4 . 51880 7 32 . 2 . 2 7 7 NAG C5 C 13 77.793 0.09 . 1 . . . . . 7 NAG C5 . 51880 7 33 . 2 . 2 7 7 NAG C6 C 13 64.577 0.16 . 1 . . . . . 7 NAG C6 . 51880 7 34 . 2 . 2 7 7 NAG C7 C 13 174.747 0.00 . 1 . . . . . 7 NAG C7 . 51880 7 35 . 2 . 2 7 7 NAG C8 C 13 25.306 0.00 . 1 . . . . . 7 NAG C8 . 51880 7 stop_ save_ save_assigned_chemical_shifts_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 51880 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Name 'labeled Lipid II in complex with plectasin in DOPC membranes' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 (H)NH' . . . 51880 8 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51880 8 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 3 3 LYS CG C 13 24.879 0.02 . 1 . . . . . 3 LYS CG . 51880 8 2 . 2 . 2 3 3 LYS CD C 13 29.170 0.03 . 1 . . . . . 3 LYS CD . 51880 8 3 . 2 . 2 3 3 LYS CE C 13 42.291 0.05 . 1 . . . . . 3 LYS CE . 51880 8 4 . 2 . 2 4 4 DAL CA C 13 52.380 0.01 . 1 . . . . . 4 DAL CA . 51880 8 5 . 2 . 2 4 4 DAL CB C 13 19.636 0.03 . 1 . . . . . 4 DAL CB . 51880 8 6 . 2 . 2 5 5 DAL CA C 13 53.850 0.06 . 1 . . . . . 5 DAL CA . 51880 8 7 . 2 . 2 5 5 DAL CB C 13 20.479 0.01 . 1 . . . . . 5 DAL CB . 51880 8 stop_ save_