data_19334 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Temporin-1 Ta in lipopolysaccharide micelles: Mechanistic insight into inactivation by outer memebrane ; _BMRB_accession_number 19334 _BMRB_flat_file_name bmr19334.str _Entry_type original _Submission_date 2013-07-02 _Accession_date 2013-07-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanram Harini . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-29 update BMRB 'update entry citation' 2013-08-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of temporin-1 ta in lipopolysaccharide micelles: mechanistic insight into inactivation by outer membrane.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24039798 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saravanan Rathi . . 2 Joshi Mangesh . . 3 Mohanram Harini . . 4 Bhunia Anirban . . 5 Mangoni 'Maria Luisa' . . 6 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Temporin-1 Ta in lipopolysaccharide micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Temporin-1 Ta in lipopolysaccharide micelles' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1398.770 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence FLPLIGRVLSGIL loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 PRO 4 LEU 5 ILE 6 GLY 7 ARG 8 VAL 9 LEU 10 SER 11 GLY 12 ILE 13 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Bullfrog 8400 Eukaryota Metazoa Rana catesbeiana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity . mM . H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 55 . mM pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Temporin-1 Ta in lipopolysaccharide micelles' _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 PHE HA H 4.301 0.020 1 2 1 1 PHE HB2 H 3.182 0.020 2 3 1 1 PHE HB3 H 3.182 0.020 2 4 2 2 LEU H H 8.543 0.020 1 5 2 2 LEU HA H 4.671 0.020 1 6 2 2 LEU HB2 H 1.572 0.020 2 7 2 2 LEU HB3 H 1.572 0.020 2 8 2 2 LEU HG H 1.459 0.020 1 9 3 3 PRO HB3 H 2.297 0.020 2 10 3 3 PRO HD2 H 3.628 0.020 2 11 4 4 LEU H H 8.333 0.020 1 12 4 4 LEU HA H 4.323 0.020 1 13 4 4 LEU HB2 H 1.633 0.020 2 14 4 4 LEU HG H 1.566 0.020 1 15 4 4 LEU HD1 H 0.908 0.020 2 16 4 4 LEU HD2 H 0.908 0.020 2 17 5 5 ILE H H 8.069 0.020 1 18 5 5 ILE HA H 4.171 0.020 1 19 5 5 ILE HB H 1.866 0.020 1 20 5 5 ILE HG12 H 0.916 0.020 2 21 5 5 ILE HG2 H 1.195 0.020 1 22 6 6 GLY H H 8.459 0.020 1 23 6 6 GLY HA2 H 3.937 0.020 1 24 6 6 GLY HA3 H 3.937 0.020 1 25 7 7 ARG H H 8.109 0.020 1 26 7 7 ARG HA H 4.348 0.020 1 27 7 7 ARG HB2 H 1.827 0.020 2 28 7 7 ARG HB3 H 1.747 0.020 2 29 8 8 VAL H H 8.255 0.020 1 30 8 8 VAL HA H 4.084 0.020 1 31 8 8 VAL HB H 2.036 0.020 1 32 8 8 VAL HG1 H 0.915 0.020 2 33 8 8 VAL HG2 H 0.915 0.020 2 34 9 9 LEU H H 8.452 0.020 1 35 9 9 LEU HA H 4.401 0.020 1 36 9 9 LEU HB2 H 1.628 0.020 2 37 9 9 LEU HB3 H 1.628 0.020 2 38 9 9 LEU HD1 H 0.923 0.020 2 39 9 9 LEU HD2 H 0.923 0.020 2 40 10 10 SER H H 8.205 0.020 1 41 10 10 SER HA H 4.420 0.020 1 42 10 10 SER HB2 H 3.867 0.020 2 43 11 11 GLY H H 8.409 0.020 1 44 11 11 GLY HA2 H 3.952 0.020 1 45 11 11 GLY HA3 H 3.952 0.020 1 46 12 12 ILE H H 7.998 0.020 1 47 12 12 ILE HA H 4.149 0.020 1 48 12 12 ILE HB H 1.88 0.020 1 49 12 12 ILE HG12 H 0.865 0.020 2 50 12 12 ILE HG2 H 1.185 0.020 1 51 13 13 LEU H H 8.258 0.020 1 52 13 13 LEU HA H 4.341 0.020 1 53 13 13 LEU HB2 H 1.627 0.020 2 54 13 13 LEU HB3 H 1.627 0.020 2 55 13 13 LEU HD1 H 0.925 0.020 2 56 13 13 LEU HD2 H 0.925 0.020 2 stop_ save_