data_36144 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Antimicrobial peptide-PEM-2-W5K/A9W ; _BMRB_accession_number 36144 _BMRB_flat_file_name bmr36144.str _Entry_type original _Submission_date 2017-12-25 _Accession_date 2017-07-17 _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 David J. W.C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-09 original BMRB . stop_ _Original_release_date 2018-07-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Correlations between membrane immersion depth, orientation, and salt-resistance of tryptophan-rich antimicrobial peptides. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23896553 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yu Hui-Yuan . . 2 Yip Bak-Sau . . 3 Tu Chih-Hsiang . . 4 Chen Heng-Li . . 5 Chu Hung-Lun . . 6 Chih Ya-Han . . 7 Cheng Hsi-Tsung . . 8 Sue Shih-Che . . 9 Cheng Jya-Wei . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1828 _Journal_issue 11 _Journal_ISSN 0006-3002 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2720 _Page_last 2728 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name peptide-PEM-2-W5K/A9W _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 1806.310 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; KKWRKWLKWLAKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LYS 3 3 TRP 4 4 ARG 5 5 LYS 6 6 TRP 7 7 LEU 8 8 LYS 9 9 TRP 10 10 LEU 11 11 ALA 12 12 LYS 13 13 LYS 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_1 . 32630 . . . . 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM [U-2H] peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 20 . mM pH 4.5 . pH pressure 1 . atm temperature 310 . 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 DSS H 1 'methyl protons' ppm 4.78 internal direct . . . 1.0 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_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' 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 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 1 1 LYS HA H 4.087 . . 2 1 1 LYS HB3 H 1.730 . . 3 1 1 LYS HG2 H 1.482 . . 4 1 1 LYS HG3 H 1.567 . . 5 1 1 LYS HD3 H 1.748 . . 6 1 1 LYS HE3 H 3.053 . . 7 1 1 LYS H H 8.475 . . 8 2 2 LYS H H 8.519 . . 9 2 2 LYS HA H 4.051 . . 10 2 2 LYS HB3 H 1.530 . . 11 2 2 LYS HG3 H 1.137 . . 12 2 2 LYS HD3 H 1.598 . . 13 2 2 LYS HE3 H 2.861 . . 14 3 3 TRP H H 7.573 . . 15 3 3 TRP HA H 4.414 . . 16 3 3 TRP HB3 H 3.351 . . 17 3 3 TRP HD1 H 7.367 . . 18 3 3 TRP HE1 H 10.070 . . 19 3 3 TRP HE3 H 7.459 . . 20 3 3 TRP HZ2 H 7.560 . . 21 3 3 TRP HZ3 H 6.917 . . 22 3 3 TRP HH2 H 7.125 . . 23 4 4 ARG H H 7.699 . . 24 4 4 ARG HA H 3.882 . . 25 4 4 ARG HB2 H 1.682 . . 26 4 4 ARG HB3 H 1.806 . . 27 4 4 ARG HG3 H 1.294 . . 28 4 4 ARG HD2 H 3.168 . . 29 4 4 ARG HD3 H 3.142 . . 30 5 5 LYS H H 7.757 . . 31 5 5 LYS HA H 4.052 . . 32 5 5 LYS HB3 H 1.883 . . 33 5 5 LYS HG2 H 1.250 . . 34 5 5 LYS HG3 H 1.383 . . 35 5 5 LYS HD3 H 1.794 . . 36 5 5 LYS HE3 H 2.867 . . 37 6 6 TRP H H 7.926 . . 38 6 6 TRP HA H 4.635 . . 39 6 6 TRP HB2 H 3.425 . . 40 6 6 TRP HB3 H 3.545 . . 41 6 6 TRP HD1 H 7.150 . . 42 6 6 TRP HE1 H 10.522 . . 43 6 6 TRP HE3 H 7.459 . . 44 6 6 TRP HZ2 H 7.471 . . 45 6 6 TRP HZ3 H 6.530 . . 46 6 6 TRP HH2 H 7.028 . . 47 7 7 LEU H H 8.325 . . 48 7 7 LEU HA H 4.320 . . 49 7 7 LEU HB3 H 1.847 . . 50 7 7 LEU HG H 2.039 . . 51 7 7 LEU HD1 H 1.141 . . 52 7 7 LEU HD2 H 1.095 . . 53 8 8 LYS H H 8.019 . . 54 8 8 LYS HA H 4.056 . . 55 8 8 LYS HB3 H 1.998 . . 56 8 8 LYS HG2 H 1.532 . . 57 8 8 LYS HG3 H 1.679 . . 58 8 8 LYS HD3 H 1.760 . . 59 8 8 LYS HE3 H 3.008 . . 60 9 9 TRP H H 7.874 . . 61 9 9 TRP HA H 4.284 . . 62 9 9 TRP HB2 H 3.408 . . 63 9 9 TRP HB3 H 3.734 . . 64 9 9 TRP HD1 H 7.396 . . 65 9 9 TRP HE1 H 10.510 . . 66 9 9 TRP HE3 H 7.659 . . 67 9 9 TRP HZ2 H 7.593 . . 68 9 9 TRP HZ3 H 6.998 . . 69 9 9 TRP HH2 H 7.156 . . 70 10 10 LEU H H 8.362 . . 71 10 10 LEU HA H 3.757 . . 72 10 10 LEU HB3 H 1.751 . . 73 10 10 LEU HG H 2.029 . . 74 10 10 LEU HD1 H 1.099 . . 75 11 11 ALA H H 8.182 . . 76 11 11 ALA HA H 4.051 . . 77 11 11 ALA HB H 1.539 . . 78 12 12 LYS H H 7.488 . . 79 12 12 LYS HA H 4.141 . . 80 12 12 LYS HB3 H 1.888 . . 81 12 12 LYS HG2 H 1.522 . . 82 12 12 LYS HG3 H 1.613 . . 83 12 12 LYS HD3 H 1.722 . . 84 12 12 LYS HE3 H 3.006 . . 85 13 13 LYS H H 7.752 . . 86 13 13 LYS HA H 4.017 . . 87 13 13 LYS HB3 H 1.696 . . 88 13 13 LYS HG2 H 0.982 . . 89 13 13 LYS HG3 H 1.171 . . 90 13 13 LYS HD3 H 1.421 . . 91 13 13 LYS HE2 H 2.440 . . 92 13 13 LYS HE3 H 2.721 . . stop_ save_