data_30616 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLID-STATE NMR STRUCTURE OF PISCIDIN 1 IN ALIGNED 4:1 PHOSPHATIDYLCHOLINE/CHOLESTEROL LIPID BILAYERS ; _BMRB_accession_number 30616 _BMRB_flat_file_name bmr30616.str _Entry_type original _Submission_date 2019-06-21 _Accession_date 2019-06-21 _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 Greenwood A. I. . 2 Cairns L. S. . 3 Fu R. . . 4 Cotten M. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "15N chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-14 original BMRB . stop_ _Original_release_date 2019-10-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The host-defense peptide piscidin P1 reorganizes lipid domains in membranes and decreases activation energies in mechanosensitive ion channels ; _Citation_status 'in preparation' _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 Comert F. . . 2 Greenwood A. I. . 3 Maramba J. . . 4 Acevedo R. . . 5 Lucas L. . . 6 Kulasinghe T. . . 7 Cairns L. S. . 8 Wen Y. . . 9 Fu R. . . 10 Hammer J. . . 11 Blazyk J. . . 12 Sukharev S. . . 13 Cotten M. L. . 14 Mihailescu M. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD 0071 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Moronecidin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 2577.085 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; FFHHIFRGIVHVGKTIHRLV TGX ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 PHE 3 HIS 4 HIS 5 ILE 6 PHE 7 ARG 8 GLY 9 ILE 10 VAL 11 HIS 12 VAL 13 GLY 14 LYS 15 THR 16 ILE 17 HIS 18 ARG 19 LEU 20 VAL 21 THR 22 GLY 23 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Striped bass' 34816 Eukaryota Metazoa Morone saxatilis 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 _Details $entity_1 'chemical synthesis' . . . . . 'SYNTHETIC CONSTRUCT' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-F2I5G8 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-F2I5G8 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-V10G13I16 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-V10G13I16 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-L19V20 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-L19V20 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-I9T15 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-I9T15 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-F6V12 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-F6V12 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-R18 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-R18 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-H4 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-H4 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-K14 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-K14 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-R7 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-R7 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-H11 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-H11 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-H17 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-H17 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_12 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-T21G22 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-T21G22 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ save_sample_13 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details ; 10 mM [15N]-H3 Moronecidin, 320 mM 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine, 80 mM Cholesterol, H2O 100%; phosphate buffer 40 mM pH 7.4 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM [15N]-H3 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine 320 mM 'natural abundance' Cholesterol 80 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name XwinNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details 'Rennselaer Polytechnic Institute' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details 'National High Magnetic Field Laboratory' save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details 'National High Magnetic Field Laboratory' save_ ############################# # NMR applied experiments # ############################# save_15N_1H_solid-state_de-HETCOR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_1 save_ save_15N_1H_solid-state_de-HETCOR_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_3 save_ save_15N_1H_solid-state_de-HETCOR_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_4 save_ save_15N_1H_solid-state_de-HETCOR_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_5 save_ save_15N_1H_solid-state_de-HETCOR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_6 save_ save_15N_1H_solid-state_de-HETCOR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_2 save_ save_15N_1H_solid-state_de-HETCOR_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_7 save_ save_15N_1H_solid-state_de-HETCOR_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_8 save_ save_15N_1H_solid-state_de-HETCOR_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_9 save_ save_15N_1H_solid-state_de-HETCOR_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_10 save_ save_15N_1H_solid-state_de-HETCOR_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_11 save_ save_15N_1H_solid-state_de-HETCOR_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_12 save_ save_15N_1H_solid-state_de-HETCOR_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_13 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' 40 . mM pH 7.4 . 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 water H 1 protons ppm 4.7 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1 '[15N] ammonium sulfate' N 15 nitrogen ppm 0.000 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 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 "These are anisotropic (solid-state NMR) chemical shifts that don't follow the trends of isotropic chemical shifts." loop_ _Experiment_label '15N_1H solid-state de-HETCOR' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_4 $sample_5 $sample_6 $sample_2 $sample_7 $sample_8 $sample_9 $sample_10 $sample_11 $sample_12 $sample_13 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 PHE N N 51.53 2 1 2 3 3 HIS N N 47.20 2 1 3 4 4 HIS N N 63.20 2 1 4 5 5 ILE N N 42.80 2 1 5 6 6 PHE N N 63.20 2 1 6 7 7 ARG N N 53.40 2 1 7 8 8 GLY N N 43.16 2 1 8 9 9 ILE N N 54.80 2 1 9 10 10 VAL N N 51.80 2 1 10 11 11 HIS N N 67.50 2 1 11 12 12 VAL N N 47.10 2 1 12 13 13 GLY N N 36.51 2 1 13 14 14 LYS N N 51.60 2 1 14 15 15 THR N N 70.90 2 1 15 16 16 ILE N N 39.80 2 1 16 17 17 HIS N N 61.00 2 1 17 18 18 ARG N N 64.05 2 1 18 19 19 LEU N N 54.20 2 1 19 20 20 VAL N N 42.90 2 1 20 21 21 THR N N 49.40 2 1 21 22 22 GLY N N 136.70 2 1 stop_ save_