data_50202 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mode of action of teixobactins in cellular conditions ; _BMRB_accession_number 50202 _BMRB_flat_file_name bmr50202.str _Entry_type original _Submission_date 2020-02-23 _Accession_date 2020-02-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '[R4L10]-Teixobactin-Lipid II complex chemical shifts, in DOPC liposomes' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Silva Joao . . 2 Shukla Rhythm . . 3 Parmar Anish . . 4 Vermeulen Bram . . 5 Das Sanjit . . 6 'Lucini Paioni' Alessandra . . 7 Jekhmane Shehrazade . . 8 Lorent Joseph . . 9 Bonvin Alexandre . . 10 Baldus Marc . . 11 Lelli Moreno . . 12 Veldhuizen Edwin . . 13 Breukink Eefjan . . 14 Singh Ishwar . . 15 Weingarth Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 6 "13C chemical shifts" 58 "15N chemical shifts" 6 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-08 original BMRB . stop_ _Original_release_date 2020-02-24 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mode of action of teixobactins in cellular conditions ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Silva Joao . . 2 Shukla Rhythm . . 3 Parmar Anish . . 4 Vermeulen Bram . . 5 Das Sanjit . . 6 'Lucini Paioni' Alessandra . . 7 Jekhmane Shehrazade . . 8 Lorent Joseph . . 9 Bonvin Alexandre . . 10 Baldus Marc . . 11 Lelli Moreno . . 12 Veldhuizen Edwin . . 13 Breukink Eefjan . . 14 Singh Ishwar . . 15 Weingarth Markus . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Teixobactin 2:1 Lipid II' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Teixobactin $entity_1 'Lipid II' $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1261.75 _Mol_thiol_state 'not present' loop_ _Biological_function 'Cell wall-precursor binding antibiotic' stop_ _Details 'Only residues 2,3,6,7,9 and 10 were 13C/15N labelled' ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; XISXXISXALI ; loop_ _Residue_seq_code _Residue_label 1 ZAE 2 ILE 3 SER 4 DAR 5 28J 6 ILE 7 SER 8 DTH 9 ALA 10 LEU 11 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Name_common entity_2 _Molecular_mass 1876.23 _Mol_thiol_state 'not present' loop_ _Biological_function 'Peptidoglycan precursor' stop_ _Details 'Only the head-group of the lipid is labelled' _Residue_count 7 _Mol_residue_sequence ; AXKXAXX ; loop_ _Residue_seq_code _Residue_label 1 DAL 2 DGL 3 LYS 4 GGL 5 ALA 6 MUB 7 NAG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 6146 3LII . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ZAE _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common N-methyl-D-phenylalanine _BMRB_code ZAE _PDB_code ZAE _Standard_residue_derivative . _Molecular_mass 179.216 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? C10 C10 C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N C10 ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? SING C10 H11 ? ? SING C10 H12 ? ? SING C10 H13 ? ? stop_ save_ save_chem_comp_DAR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ARGININE _BMRB_code DAR _PDB_code DAR _Standard_residue_derivative . _Molecular_mass 175.209 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE HE H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? SING CZ NH1 ? ? DOUB CZ NH2 ? ? SING NH1 HH11 ? ? SING NH1 HH12 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_28J _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-alloisoleucine _BMRB_code 28J _PDB_code 28J _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? CG1 CG1 C . 0 . ? CD1 CD1 C . 0 . ? C C C . 0 . ? O O O . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H2 H2 H . 0 . ? OXT OXT O . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CG2 CB ? ? SING CB CG1 ? ? SING CB CA ? ? SING CG1 CD1 ? ? SING CA N ? ? SING CA C ? ? DOUB C O ? ? SING N H20 ? ? SING CA H21 ? ? SING CB H22 ? ? SING CG2 H23 ? ? SING CG2 H24 ? ? SING CG2 H25 ? ? SING CG1 H26 ? ? SING CG1 H27 ? ? SING CD1 H28 ? ? SING CD1 H29 ? ? SING CD1 H30 ? ? SING N H2 ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DTH _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-THREONINE _BMRB_code DTH _PDB_code DTH _Standard_residue_derivative . _Molecular_mass 119.119 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HG1 HG1 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 HG1 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DGL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-GLUTAMIC ACID' _BMRB_code DGL _PDB_code DGL _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE2 HE2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_GGL _Saveframe_category polymer_residue _Mol_type 'L-GAMMA-PEPTIDE, C-DELTA LINKING' _Name_common 'GAMMA-L-GLUTAMIC ACID' _BMRB_code GGL _PDB_code GGL _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE2 HE2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_MUB _Saveframe_category polymer_residue _Mol_type 'D-SACCHARIDE, ALPHA LINKING' _Name_common 'N-ACETYLMURAMIC ACID' _BMRB_code MUB _PDB_code MUB _Standard_residue_derivative . _Molecular_mass 293.270 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? O11 O11 O . 0 . ? O10 O10 O . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HN2 HN2 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H3 H3 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO6 HO6 H . 0 . ? H4 H4 H . 0 . ? H1' H1' H . 0 . ? HO1 HO1 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C2 C3 ? ? SING C3 C4 ? ? SING C4 C5 ? ? SING C5 C6 ? ? SING C7 C8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C1 O1 ? ? SING C3 O3 ? ? SING C9 O3 ? ? SING C4 O4 ? ? SING C1 O5 ? ? SING C5 O5 ? ? SING C6 O6 ? ? DOUB C7 O7 ? ? SING C10 O11 ? ? DOUB C10 O10 ? ? SING C2 N2 ? ? SING C7 N2 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING N2 HN2 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C3 H3 ? ? SING C9 H9 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O6 HO6 ? ? SING O4 H4 ? ? SING O11 H1' ? ? SING O1 HO1 ? ? stop_ save_ save_chem_comp_NAG _Saveframe_category polymer_residue _Mol_type 'D-SACCHARIDE, BETA LINKING' _Name_common N-ACETYL-D-GLUCOSAMINE _BMRB_code NAG _PDB_code NAG _Standard_residue_derivative . _Molecular_mass 221.208 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . . . . . . $entity_2 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'Peptide synthesis' . . . . plasmid . $entity_2 'cell free synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type Suspention _Details 'Teixobactin 2:1 Lipid II in DOPC liposomes, 4% Lipid II 96% DOPC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 nmol 'Partially 13C, 15N labelled' $entity_2 200 nmol 'Partially 13C, 15N labelled' DOPC 4800 nmol 'natural abundance' 'Phosphate buffer' 25 mM 'natural abundance' NaCl 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C/13C_PDSD_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/13C PDSD' _Sample_label $sample_1 save_ save_2D_13C/13C_TOBSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/13C TOBSY' _Sample_label $sample_1 save_ save_2D_1H-15N_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio adamantane C 13 'methylene carbons' ppm 31.48 external direct . . . 1 water H 1 protons ppm 4.7 internal direct . . . 1 Histidine N 15 nitrogen ppm 175.17 external direct . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 stop_ loop_ _Experiment_label '2D 1H-15N' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name Teixobactin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ILE H H 8.39 0.03 1 2 2 2 ILE C C 172.75 0.3 1 3 2 2 ILE CA C 59.16 0.3 1 4 2 2 ILE CB C 42.43 0.3 1 5 2 2 ILE CG1 C 27.31 0.3 1 6 2 2 ILE CG2 C 16.85 0.3 1 7 2 2 ILE CD1 C 14.97 0.3 1 8 2 2 ILE N N 129.52 0.5 1 9 3 3 SER H H 9.35 0.03 1 10 3 3 SER C C 172.47 0.3 1 11 3 3 SER CA C 57.14 0.3 1 12 3 3 SER CB C 66.69 0.3 1 13 3 3 SER N N 119.74 0.5 1 14 6 6 ILE H H 8.45 0.03 1 15 6 6 ILE C C 176.18 0.3 1 16 6 6 ILE CA C 57.26 0.3 1 17 6 6 ILE CB C 38.51 0.3 1 18 6 6 ILE CG1 C 26.82 0.3 1 19 6 6 ILE CG2 C 18.11 0.3 1 20 6 6 ILE CD1 C 12.26 0.3 1 21 6 6 ILE N N 121.26 0.5 1 22 7 7 SER H H 11.57 0.03 1 23 7 7 SER C C 176.96 0.3 1 24 7 7 SER CA C 61.01 0.3 1 25 7 7 SER CB C 65.07 0.3 1 26 7 7 SER N N 127.09 0.5 1 27 9 9 ALA H H 8.6 0.03 1 28 9 9 ALA C C 178.02 0.3 1 29 9 9 ALA CA C 55.8 0.3 1 30 9 9 ALA CB C 18.57 0.3 1 31 9 9 ALA N N 126.81 0.5 1 32 10 10 LEU H H 9.25 0.03 1 33 10 10 LEU C C 176.05 0.3 1 34 10 10 LEU CA C 55.38 0.3 1 35 10 10 LEU CB C 42.52 0.3 1 36 10 10 LEU CG C 27.2 0.3 1 37 10 10 LEU CD1 C 26.44 0.3 1 38 10 10 LEU CD2 C 23.51 0.3 1 39 10 10 LEU N N 114.76 0.5 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 stop_ loop_ _Experiment_label '2D 1H-15N' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'Lipid II' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DAL C C 176.86 0.3 1 2 1 1 DAL CA C 52.85 0.3 1 3 1 1 DAL CB C 19.82 0.3 1 4 2 2 DGL CA C 34.97 0.3 1 5 2 2 DGL CB C 31.32 0.3 1 6 2 2 DGL CG C 57.52 0.3 1 7 2 2 DGL CD C 180.31 0.3 1 8 3 3 LYS CA C 57.3 0.3 1 9 3 3 LYS CB C 33.36 0.3 1 10 3 3 LYS CG C 25.35 0.3 1 11 3 3 LYS CD C 29.67 0.3 1 12 3 3 LYS CE C 42.69 0.3 1 13 6 6 MUB C1 C 97.91 0.3 1 14 6 6 MUB C2 C 56.52 0.3 1 15 6 6 MUB C3 C 81.47 0.3 1 16 6 6 MUB C4 C 73.24 0.3 1 17 6 6 MUB C5 C 76.11 0.3 1 18 6 6 MUB C6 C 62.43 0.3 1 19 6 6 MUB C7 C 176.51 0.3 1 20 6 6 MUB C8 C 25.47 0.3 1 21 6 6 MUB C9 C 81.27 0.3 1 22 6 6 MUB C10 C 178.4 0.3 1 23 6 6 MUB C11 C 21.59 0.3 1 24 7 7 NAG C1 C 101.4 0.3 1 25 7 7 NAG C2 C 58.83 0.3 1 26 7 7 NAG C3 C 76.29 0.3 1 27 7 7 NAG C4 C 73.33 0.3 1 28 7 7 NAG C5 C 76.06 0.3 1 29 7 7 NAG C6 C 64.1 0.3 1 30 7 7 NAG C7 C 176.51 0.3 1 31 7 7 NAG C8 C 25.47 0.3 1 stop_ save_