data_50938 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50938 _Entry.Title ; Natural Teixobactin - Lipid II complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-12 _Entry.Accession_date 2021-05-12 _Entry.Last_release_date 2021-05-12 _Entry.Original_release_date 2021-05-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.13.1 _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 Rhythm Shukla . . . 0000-0003-1792-6582 50938 2 Markus Weingarth . H. . . 50938 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50938 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 91 50938 '15N chemical shifts' 11 50938 '1H chemical shifts' 11 50938 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 2 . . 2022-08-12 2021-05-12 update BMRB 'update entry citation' 50938 1 . . 2022-05-11 2021-05-12 original author 'original release' 50938 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50938 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35922513 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Teixobactin kills bacteria by a two-pronged attack on the cell envelope ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 608 _Citation.Journal_issue 7922 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4687 _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 390 _Citation.Page_last 396 _Citation.Year 2022 _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 Rhythm Shukla R. . . . 50938 1 2 Francesca Lavore F. . . . 50938 1 3 Sourav Maity S. . . . 50938 1 4 Maik Derks . . . . 50938 1 5 Chelsea Jones C. R. . . 50938 1 6 Bram Vermeulen . . . . 50938 1 7 Adela Melcrova A. . . . 50938 1 8 Michael Morris M. A. . . 50938 1 9 'Lea Marie' Becker L. M. . . 50938 1 10 Xiaoqi Wang X. . . . 50938 1 11 Raj Kumar R. . . . 50938 1 12 Joao Medeiros-Silva J. . . . 50938 1 13 Roy 'van Beekveld' . . . . 50938 1 14 Alexandre Bonvin . . . . 50938 1 15 Joseph Lorent J. H. . . 50938 1 16 Moreno Lelli M. . . . 50938 1 17 James Nowick J. S. . . 50938 1 18 Harold MacGillavry H. D. . . 50938 1 19 Aaron Peoples A. J. . . 50938 1 20 Amy Spoering A. L. . . 50938 1 21 Losee Ling L. L. . . 50938 1 22 Dallas Hughes D. E. . . 50938 1 23 Wouter Roos W. H. . . 50938 1 24 Eefjan Breukink E. . . . 50938 1 25 Kim Lewis K. . . . 50938 1 26 Markus Weingarth M. . . . 50938 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Lipid II' 50938 1 NMR 50938 1 antibiotic 50938 1 'solid-statet NMR' 50938 1 teixobactin 50938 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50938 _Assembly.ID 1 _Assembly.Name '4 Teixobactin : 4 Lipid II' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 Teixobactin 1 $entity_1 . . yes native no no . . . 50938 1 2 'Lipid II' 2 $entity_2 . . yes native no no . . . 50938 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50938 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Teixobactin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type other _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XISXXISXAXI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details N-[N-Methyl-D-Phe-Ile-Ser-D-Gln-D-aIle-Ile-Ser-]cyclo[D-Thr*-Ala-[3-(2-iminoimidazolidine-4beta-yl)-Ala-]-Ile-] _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DPH . 50938 1 2 . ILE . 50938 1 3 . SER . 50938 1 4 . DGN . 50938 1 5 . 28J . 50938 1 6 . ILE . 50938 1 7 . SER . 50938 1 8 . DTC . 50938 1 9 . ALA . 50938 1 10 . ENN . 50938 1 11 . ILE . 50938 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 DPH . 1 1 50938 1 ILE . 2 2 50938 1 SER . 3 3 50938 1 DGN . 4 4 50938 1 28J . 5 5 50938 1 ILE . 6 6 50938 1 SER . 7 7 50938 1 DTC . 8 8 50938 1 ALA . 9 9 50938 1 ENN . 10 10 50938 1 ILE . 11 11 50938 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50938 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Lipid II' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type other _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXAEKXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; N-[(R)-2-[1-O-[[[[(3,7,11-Trimethyl-2,6,10-dodecatrienyl)oxy]phosphonyl]oxy]phosphonyl]- 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-alpha- D-glucopyranose-3-O-yl]propionyl]-L-Ala-D-gammaGlu-L-Lys-D-Ala-D-Ala-OH ester ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _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 . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Antibiotic 50938 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 50938 2 2 . DGL . 50938 2 3 . LYS . 50938 2 4 . ALA . 50938 2 5 . X . 50938 2 6 . MUB . 50938 2 7 . NAG . 50938 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 50938 2 DGL . 2 2 50938 2 LYS . 3 3 50938 2 ALA . 4 4 50938 2 X . 5 5 50938 2 MUB . 6 6 50938 2 NAG . 7 7 50938 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 50938 _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 . 1597781 organism . 'Eleftheria terrae' 'Eleftheria terrae' . . Bacteria . Eleftheria terrae . . . . . . . . . . . . . 50938 1 2 2 $entity_2 . 1286 organism . 'Staphylococcus simulans' 'Staphylococcus simulans' . . Bacteria . Staphylococcus simulans . . . . . . . . . . . . . 50938 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 50938 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 50938 1 2 2 $entity_2 . 'purified from the natural source' . . . . . . . . . . . . . . . . 50938 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50938 _Sample.ID 1 _Sample.Name 'Teixobactin - Lipid II in DOPC membranes' _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '40 mM NaH2PO4 25mM NaCl pH= 7' _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 Teixobactin '[U-13C; U-15N]' . . 1 $entity_1 . . 800 . . nmols . . . . 50938 1 2 'Lipid II' '[U-13C; U-15N]' . . 2 $entity_2 . . 400 . . nmols . . . . 50938 1 3 DOPC 'natural abundance' . . . . . . 9600 . . nmols . . . . 50938 1 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 50938 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 40 . mM 50938 1 pH 7 . pH 50938 1 pressure 1 . atm 50938 1 temperature 298 . K 50938 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50938 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50938 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50938 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50938 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 50938 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 50938 _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 CC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50938 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 50938 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'adamantage, AGG tripeptide' _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 'methyl carbon' . . . . ppm 31.48 external direct 1 . . . . . 50938 1 H 1 adamantane 'methyl protons' . . . . ppm 38.9 external direct 1 . . . . . 50938 1 N 15 'AGG tripeptide' nitrogen . . . . ppm 0.71 external direct 1 . . . . . 50938 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 50938 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Teixobactin chemical shift' _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 CC' . . . 50938 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 1 $software_1 . . 50938 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 1 1 DPH H H 1 8.8 . . . . . . . . 1 DPH H . 50938 1 2 . 1 . 1 1 1 DPH C C 13 170.5 . . . . . . . . 1 DPH C . 50938 1 3 . 1 . 1 1 1 DPH CA C 13 64.7 . . . . . . . . 1 DPH CA . 50938 1 4 . 1 . 1 1 1 DPH CB C 13 38.6 . . . . . . . . 1 DPH CB . 50938 1 5 . 1 . 1 1 1 DPH CG C 13 139.1 . . . . . . . . 1 DPH CG . 50938 1 6 . 1 . 1 1 1 DPH CD C 13 132.0 . . . . . . . . 1 DPH CD . 50938 1 7 . 1 . 1 1 1 DPH CE C 13 132.0 . . . . . . . . 1 DPH CE . 50938 1 8 . 1 . 1 1 1 DPH CZ C 13 132.0 . . . . . . . . 1 DPH CZ . 50938 1 9 . 1 . 1 1 1 DPH CN C 13 34.1 . . . . . . . . 1 DPH CN . 50938 1 10 . 1 . 1 1 1 DPH N N 15 40.7 . . . . . . . . 1 DPH N . 50938 1 11 . 1 . 1 2 2 ILE H H 1 8.9 . . . . . . . . 2 ILE H . 50938 1 12 . 1 . 1 2 2 ILE C C 13 174.1 . . . . . . . . 2 ILE C . 50938 1 13 . 1 . 1 2 2 ILE CA C 13 59.6 . . . . . . . . 2 ILE CA . 50938 1 14 . 1 . 1 2 2 ILE CB C 13 43.3 . . . . . . . . 2 ILE CB . 50938 1 15 . 1 . 1 2 2 ILE CG1 C 13 26.4 . . . . . . . . 2 ILE CG1 . 50938 1 16 . 1 . 1 2 2 ILE CG2 C 13 18.4 . . . . . . . . 2 ILE CG2 . 50938 1 17 . 1 . 1 2 2 ILE CD1 C 13 15.4 . . . . . . . . 2 ILE CD1 . 50938 1 18 . 1 . 1 2 2 ILE N N 15 128.9 . . . . . . . . 2 ILE N . 50938 1 19 . 1 . 1 3 3 SER H H 1 9.6 . . . . . . . . 3 SER H . 50938 1 20 . 1 . 1 3 3 SER C C 13 173.2 . . . . . . . . 3 SER C . 50938 1 21 . 1 . 1 3 3 SER CA C 13 57. . . . . . . . . 3 SER CA . 50938 1 22 . 1 . 1 3 3 SER CB C 13 67.1 . . . . . . . . 3 SER CB . 50938 1 23 . 1 . 1 3 3 SER N N 15 119.7 . . . . . . . . 3 SER N . 50938 1 24 . 1 . 1 4 4 DGN H H 1 9.0 . . . . . . . . 4 DGN H . 50938 1 25 . 1 . 1 4 4 DGN C C 13 175.1 . . . . . . . . 4 DGN C . 50938 1 26 . 1 . 1 4 4 DGN CA C 13 55.7 . . . . . . . . 4 DGN CA . 50938 1 27 . 1 . 1 4 4 DGN CB C 13 32.8 . . . . . . . . 4 DGN CB . 50938 1 28 . 1 . 1 4 4 DGN CG C 13 34.1 . . . . . . . . 4 DGN CG . 50938 1 29 . 1 . 1 4 4 DGN CD C 13 181.3 . . . . . . . . 4 DGN CD . 50938 1 30 . 1 . 1 4 4 DGN N N 15 121.0 . . . . . . . . 4 DGN N . 50938 1 31 . 1 . 1 5 5 28J H H 1 8.5 . . . . . . . . 5 28J H . 50938 1 32 . 1 . 1 5 5 28J C C 13 175.8 . . . . . . . . 5 28J C . 50938 1 33 . 1 . 1 5 5 28J CA C 13 58.0 . . . . . . . . 5 28J CA . 50938 1 34 . 1 . 1 5 5 28J CB C 13 44.8 . . . . . . . . 5 28J CB . 50938 1 35 . 1 . 1 5 5 28J CG1 C 13 30.7 . . . . . . . . 5 28J CG1 . 50938 1 36 . 1 . 1 5 5 28J CG2 C 13 17.5 . . . . . . . . 5 28J CG2 . 50938 1 37 . 1 . 1 5 5 28J CD1 C 13 15.9 . . . . . . . . 5 28J CD1 . 50938 1 38 . 1 . 1 5 5 28J N N 15 112.6 . . . . . . . . 5 28J N . 50938 1 39 . 1 . 1 6 6 ILE H H 1 8.6 . . . . . . . . 6 ILE H . 50938 1 40 . 1 . 1 6 6 ILE C C 13 177.2 . . . . . . . . 6 ILE C . 50938 1 41 . 1 . 1 6 6 ILE CA C 13 56.8 . . . . . . . . 6 ILE CA . 50938 1 42 . 1 . 1 6 6 ILE CB C 13 38.9 . . . . . . . . 6 ILE CB . 50938 1 43 . 1 . 1 6 6 ILE CG1 C 13 27.7 . . . . . . . . 6 ILE CG1 . 50938 1 44 . 1 . 1 6 6 ILE CG2 C 13 19.1 . . . . . . . . 6 ILE CG2 . 50938 1 45 . 1 . 1 6 6 ILE CD1 C 13 12.1 . . . . . . . . 6 ILE CD1 . 50938 1 46 . 1 . 1 6 6 ILE N N 15 120.7 . . . . . . . . 6 ILE N . 50938 1 47 . 1 . 1 7 7 SER H H 1 11.2 . . . . . . . . 7 SER H . 50938 1 48 . 1 . 1 7 7 SER C C 13 178.2 . . . . . . . . 7 SER C . 50938 1 49 . 1 . 1 7 7 SER CA C 13 61.3 . . . . . . . . 7 SER CA . 50938 1 50 . 1 . 1 7 7 SER CB C 13 65.4 . . . . . . . . 7 SER CB . 50938 1 51 . 1 . 1 7 7 SER N N 15 126.2 . . . . . . . . 7 SER N . 50938 1 52 . 1 . 1 8 8 DTC H H 1 8.7 . . . . . . . . 8 DTC H . 50938 1 53 . 1 . 1 8 8 DTC C C 13 173.3 . . . . . . . . 8 DTC C . 50938 1 54 . 1 . 1 8 8 DTC CA C 13 58.8 . . . . . . . . 8 DTC CA . 50938 1 55 . 1 . 1 8 8 DTC CB C 13 72.6 . . . . . . . . 8 DTC CB . 50938 1 56 . 1 . 1 8 8 DTC CG2 C 13 18.7 . . . . . . . . 8 DTC CG2 . 50938 1 57 . 1 . 1 8 8 DTC N N 15 110.8 . . . . . . . . 8 DTC N . 50938 1 58 . 1 . 1 9 9 ALA H H 1 9.0 . . . . . . . . 9 ALA H . 50938 1 59 . 1 . 1 9 9 ALA C C 13 179.6 . . . . . . . . 9 ALA C . 50938 1 60 . 1 . 1 9 9 ALA CA C 13 56.4 . . . . . . . . 9 ALA CA . 50938 1 61 . 1 . 1 9 9 ALA CB C 13 19.5 . . . . . . . . 9 ALA CB . 50938 1 62 . 1 . 1 9 9 ALA N N 15 127.8 . . . . . . . . 9 ALA N . 50938 1 63 . 1 . 1 10 10 ENN H H 1 9.6 . . . . . . . . 10 ENN H . 50938 1 64 . 1 . 1 10 10 ENN C C 13 175.6 . . . . . . . . 10 ENN C . 50938 1 65 . 1 . 1 10 10 ENN CA C 13 54.9 . . . . . . . . 10 ENN CA . 50938 1 66 . 1 . 1 10 10 ENN CB C 13 40.5 . . . . . . . . 10 ENN CB . 50938 1 67 . 1 . 1 10 10 ENN CG C 13 55.0 . . . . . . . . 10 ENN CG . 50938 1 68 . 1 . 1 10 10 ENN CD C 13 51.7 . . . . . . . . 10 ENN CD . 50938 1 69 . 1 . 1 10 10 ENN CZ C 13 163.0 . . . . . . . . 10 ENN CZ . 50938 1 70 . 1 . 1 10 10 ENN N N 15 110.9 . . . . . . . . 10 ENN N . 50938 1 71 . 1 . 1 11 11 ILE H H 1 8.7 . . . . . . . . 11 ILE H . 50938 1 72 . 1 . 1 11 11 ILE C C 13 173.0 . . . . . . . . 11 ILE C . 50938 1 73 . 1 . 1 11 11 ILE CA C 13 61.3 . . . . . . . . 11 ILE CA . 50938 1 74 . 1 . 1 11 11 ILE CB C 13 39.4 . . . . . . . . 11 ILE CB . 50938 1 75 . 1 . 1 11 11 ILE CG1 C 13 28.2 . . . . . . . . 11 ILE CG1 . 50938 1 76 . 1 . 1 11 11 ILE CG2 C 13 18.1 . . . . . . . . 11 ILE CG2 . 50938 1 77 . 1 . 1 11 11 ILE CD1 C 13 15.6 . . . . . . . . 11 ILE CD1 . 50938 1 78 . 1 . 1 11 11 ILE N N 15 117.7 . . . . . . . . 11 ILE N . 50938 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 50938 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Lipid II chemical shifts' _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 CC' . . . 50938 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 . . 50938 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 . 2 . 2 1 1 ALA C C 13 176.9 . . . . . . . . 1 ALA C . 50938 2 2 . 2 . 2 1 1 ALA CA C 13 52.7 . . . . . . . . 1 ALA CA . 50938 2 3 . 2 . 2 1 1 ALA CB C 13 19.7 . . . . . . . . 1 ALA CB . 50938 2 4 . 2 . 2 2 2 DGL C C 13 179.1 . . . . . . . . 2 DGL C . 50938 2 5 . 2 . 2 2 2 DGL CA C 13 31.5 . . . . . . . . 2 DGL CA . 50938 2 6 . 2 . 2 2 2 DGL CB C 13 30.5 . . . . . . . . 2 DGL CB . 50938 2 7 . 2 . 2 2 2 DGL CG C 13 57.4 . . . . . . . . 2 DGL CG . 50938 2 8 . 2 . 2 2 2 DGL CD C 13 181.1 . . . . . . . . 2 DGL CD . 50938 2 9 . 2 . 2 3 3 LYS C C 13 176.8 . . . . . . . . 3 LYS C . 50938 2 10 . 2 . 2 3 3 LYS CA C 13 57.1 . . . . . . . . 3 LYS CA . 50938 2 11 . 2 . 2 3 3 LYS CB C 13 34.1 . . . . . . . . 3 LYS CB . 50938 2 12 . 2 . 2 3 3 LYS CG C 13 25.6 . . . . . . . . 3 LYS CG . 50938 2 13 . 2 . 2 3 3 LYS CD C 13 30.7 . . . . . . . . 3 LYS CD . 50938 2 14 . 2 . 2 3 3 LYS CE C 13 42.5 . . . . . . . . 3 LYS CE . 50938 2 15 . 2 . 2 4 4 ALA CA C 13 54.2 . . . . . . . . 4 ALA CA . 50938 2 16 . 2 . 2 4 4 ALA CB C 13 20.7 . . . . . . . . 4 ALA CB . 50938 2 17 . 2 . 2 6 6 MUB C1 C 13 98.9 . . . . . . . . 6 MUB C1 . 50938 2 18 . 2 . 2 6 6 MUB C2 C 13 57.2 . . . . . . . . 6 MUB C2 . 50938 2 19 . 2 . 2 6 6 MUB C3 C 13 81.7 . . . . . . . . 6 MUB C3 . 50938 2 20 . 2 . 2 6 6 MUB C4 C 13 74.4 . . . . . . . . 6 MUB C4 . 50938 2 21 . 2 . 2 6 6 MUB C5 C 13 77.6 . . . . . . . . 6 MUB C5 . 50938 2 22 . 2 . 2 6 6 MUB C6 C 13 62.5 . . . . . . . . 6 MUB C6 . 50938 2 23 . 2 . 2 6 6 MUB C7 C 13 177.0 . . . . . . . . 6 MUB C7 . 50938 2 24 . 2 . 2 6 6 MUB C8 C 13 25.9 . . . . . . . . 6 MUB C8 . 50938 2 25 . 2 . 2 6 6 MUB C9 C 13 81.3 . . . . . . . . 6 MUB C9 . 50938 2 26 . 2 . 2 6 6 MUB C10 C 13 179.1 . . . . . . . . 6 MUB C10 . 50938 2 27 . 2 . 2 6 6 MUB C11 C 13 22.1 . . . . . . . . 6 MUB C11 . 50938 2 28 . 2 . 2 7 7 NAG C1 C 13 102.6 . . . . . . . . 7 NAG C1 . 50938 2 29 . 2 . 2 7 7 NAG C2 C 13 59.5 . . . . . . . . 7 NAG C2 . 50938 2 30 . 2 . 2 7 7 NAG C3 C 13 79.6 . . . . . . . . 7 NAG C3 . 50938 2 31 . 2 . 2 7 7 NAG C4 C 13 73.8 . . . . . . . . 7 NAG C4 . 50938 2 32 . 2 . 2 7 7 NAG C5 C 13 77.2 . . . . . . . . 7 NAG C5 . 50938 2 33 . 2 . 2 7 7 NAG C6 C 13 64.5 . . . . . . . . 7 NAG C6 . 50938 2 34 . 2 . 2 7 7 NAG C7 C 13 177.1 . . . . . . . . 7 NAG C7 . 50938 2 35 . 2 . 2 7 7 NAG C8 C 13 26.0 . . . . . . . . 7 NAG C8 . 50938 2 stop_ save_