data_6886 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure-function relationships of the polyhistidine-rich peptide LAH4 in micellar environments; pH dependent mode of antibiotic action and DNA transfection ; _BMRB_accession_number 6886 _BMRB_flat_file_name bmr6886.str _Entry_type new _Submission_date 2005-10-27 _Accession_date 2005-11-04 _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 Julia Georgescu . . 2 Burkhard Bechinger . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-12-11 update author 'update entry citation and chemical shifts' 2009-11-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structures of the histidine-rich peptide LAH4 in micellar environments: membrane insertion, pH-dependent mode of antimicrobial action and DNA transfection ; _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 Georgescu Julia . . 2 Bechinger Burkhard . . stop_ _Journal_abbreviation 'Biophysical J.' _Journal_name_full 'Biophysical Journal' _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 _Saveframe_category molecular_system _Mol_system_name lah4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lah4 $histidine_rich_peptide stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_histidine_rich_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lah4 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; KKALLALALHHLAHLALHLA LALKKA ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 ALA 4 LEU 5 LEU 6 ALA 7 LEU 8 ALA 9 LEU 10 HIS 11 HIS 12 LEU 13 ALA 14 HIS 15 LEU 16 ALA 17 LEU 18 HIS 19 LEU 20 ALA 21 LEU 22 ALA 23 LEU 24 LYS 25 LYS 26 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-08 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 16332 lah4 100.00 26 100.00 100.00 3.17e-03 BMRB 16333 LAH4 100.00 26 100.00 100.00 3.17e-03 BMRB 6547 lah4 96.15 26 100.00 100.00 9.44e-03 BMRB 6827 lah4_polyhistidine_peptide_monomer 96.15 26 100.00 100.00 9.44e-03 PDB 2KJN "Ph Dependent Structures Of Lah4 In Micellar Environmnet:mode Of Acting" 100.00 26 100.00 100.00 3.17e-03 PDB 2KJO "Ph Dependent Structures Of Lah4 In Micellar Environment: Mode Of Acting" 100.00 26 100.00 100.00 3.17e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $histidine_rich_peptide none . Unclassified 'Not applicable' none none 'no natural source' 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 $histidine_rich_peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $histidine_rich_peptide 2 mM . DPC 200 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_500MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 0.1 pH temperature 300 3 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.8 0.1 pH temperature 317 3 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name lah4 _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 4.098 0.05 9 2 2 2 LYS H H 7.866 0.05 9 3 2 2 LYS HA H 4.190 0.05 9 4 2 2 LYS HB2 H 2.063 0.03 2 5 2 2 LYS HB3 H 1.967 0.03 2 6 2 2 LYS HG2 H 1.637 0.03 2 7 2 2 LYS HD2 H 1.879 0.03 2 8 2 2 LYS HE2 H 3.028 0.03 2 9 3 3 ALA H H 7.876 0.05 9 10 3 3 ALA HA H 4.202 0.05 9 11 3 3 ALA HB H 1.595 0.02 1 12 4 4 LEU H H 8.035 0.02 1 13 4 4 LEU HA H 4.100 0.02 1 14 4 4 LEU HB2 H 2.057 0.03 2 15 4 4 LEU HG H 1.955 0.02 1 16 4 4 LEU HD1 H 0.963 0.03 2 17 5 5 LEU H H 8.267 0.02 1 18 5 5 LEU HA H 4.148 0.02 1 19 5 5 LEU HB2 H 1.949 0.03 2 20 5 5 LEU HG H 1.583 0.04 4 21 5 5 LEU HD1 H 0.966 0.03 2 22 6 6 ALA H H 7.948 0.02 1 23 6 6 ALA HA H 4.175 0.02 1 24 6 6 ALA HB H 1.580 0.02 1 25 7 7 LEU H H 8.188 0.02 1 26 7 7 LEU HA H 4.077 0.02 1 27 7 7 LEU HB2 H 1.911 0.02 1 28 7 7 LEU HB3 H 1.752 0.02 1 29 7 7 LEU HG H 1.582 0.02 1 30 7 7 LEU HD1 H 0.953 0.03 2 31 8 8 ALA H H 8.497 0.05 9 32 8 8 ALA HA H 4.119 0.05 9 33 8 8 ALA HB H 1.582 0.02 1 34 9 9 LEU H H 8.650 0.05 9 35 9 9 LEU HA H 4.401 0.02 1 36 9 9 LEU HB2 H 1.949 0.02 1 37 9 9 LEU HB3 H 1.885 0.02 1 38 9 9 LEU HG H 1.823 0.02 1 39 9 9 LEU HD1 H 1.033 0.02 1 40 9 9 LEU HD2 H 0.986 0.02 1 41 10 10 HIS H H 8.546 0.02 1 42 10 10 HIS HA H 4.187 0.02 1 43 10 10 HIS HB2 H 3.291 0.02 1 44 10 10 HIS HB3 H 3.361 0.02 1 45 10 10 HIS HD2 H 6.706 0.04 5 46 10 10 HIS HE1 H 8.134 0.02 1 47 11 11 HIS H H 8.238 0.02 1 48 11 11 HIS HA H 4.496 0.02 1 49 11 11 HIS HB2 H 3.399 0.02 1 50 11 11 HIS HB3 H 3.277 0.02 1 51 11 11 HIS HD2 H 7.085 0.02 1 52 11 11 HIS HE1 H 8.293 0.05 9 53 12 12 LEU H H 8.782 0.02 1 54 12 12 LEU HA H 4.149 0.02 1 55 12 12 LEU HB2 H 1.946 0.02 1 56 12 12 LEU HB3 H 1.900 0.02 1 57 12 12 LEU HG H 1.771 0.02 1 58 12 12 LEU HD1 H 1.010 0.02 1 59 12 12 LEU HD2 H 0.957 0.02 1 60 13 13 ALA H H 8.470 0.02 1 61 13 13 ALA HA H 4.308 0.02 1 62 13 13 ALA HB H 1.568 0.02 1 63 14 14 HIS H H 7.840 0.05 9 64 14 14 HIS HA H 4.323 0.02 1 65 14 14 HIS HB2 H 3.361 0.02 1 66 14 14 HIS HB3 H 3.293 0.02 1 67 14 14 HIS HD2 H 7.092 0.02 1 68 14 14 HIS HE1 H 8.293 0.02 1 69 15 15 LEU H H 8.286 0.02 1 70 15 15 LEU HA H 4.150 0.02 1 71 15 15 LEU HB2 H 2.007 0.02 1 72 15 15 LEU HB3 H 1.942 0.02 1 73 15 15 LEU HG H 1.823 0.02 1 74 15 15 LEU HD1 H 1.017 0.02 1 75 15 15 LEU HD2 H 9.064 0.02 1 76 16 16 ALA H H 8.658 0.05 9 77 16 16 ALA HA H 3.991 0.02 1 78 16 16 ALA HB H 1.546 0.02 1 79 17 17 LEU H H 8.095 0.02 1 80 17 17 LEU HA H 4.083 0.02 1 81 17 17 LEU HB2 H 1.948 0.02 1 82 17 17 LEU HB3 H 1.881 0.02 1 83 17 17 LEU HG H 1.730 0.02 1 84 17 17 LEU HD2 H 0.970 0.03 2 85 18 18 HIS H H 8.014 0.02 1 86 18 18 HIS HA H 4.317 0.02 1 87 18 18 HIS HB2 H 3.347 0.02 1 88 18 18 HIS HB3 H 3.285 0.02 1 89 18 18 HIS HD2 H 7.029 0.02 1 90 18 18 HIS HE1 H 8.300 0.02 1 91 19 19 LEU H H 8.511 0.05 9 92 19 19 LEU HA H 4.139 0.05 9 93 19 19 LEU HB2 H 1.998 0.02 1 94 19 19 LEU HB3 H 1.858 0.02 1 95 19 19 LEU HG H 1.644 0.02 1 96 19 19 LEU HD1 H 1.047 0.02 1 97 19 19 LEU HD2 H 0.986 0.02 1 98 20 20 ALA H H 8.601 0.02 1 99 20 20 ALA HA H 4.131 0.02 1 100 20 20 ALA HB H 1.591 0.02 1 101 21 21 LEU H H 7.992 0.02 1 102 21 21 LEU HA H 4.194 0.02 1 103 21 21 LEU HB2 H 1.948 0.02 1 104 21 21 LEU HB3 H 1.842 0.02 1 105 21 21 LEU HG H 1.791 0.02 1 106 21 21 LEU HD1 H 1.017 0.02 1 107 21 21 LEU HD2 H 0.964 0.02 1 108 22 22 ALA H H 7.832 0.05 9 109 22 22 ALA HA H 4.066 0.02 1 110 22 22 ALA HB H 1.580 0.02 1 111 23 23 LEU H H 8.644 0.05 9 112 23 23 LEU HA H 4.358 0.02 1 113 23 23 LEU HB2 H 1.888 0.04 5 114 23 23 LEU HD2 H 0.997 0.04 5 115 25 25 LYS HA H 4.097 0.02 1 116 25 25 LYS HE2 H 3.030 0.03 2 117 26 26 ALA H H 7.854 0.02 1 118 26 26 ALA HA H 4.233 0.02 1 119 26 26 ALA HB H 1.546 0.02 1 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_2 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name lah4 _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 3 3 ALA HA H 3.915 0.02 1 2 3 3 ALA HB H 1.460 0.02 1 3 4 4 LEU H H 8.204 0.02 1 4 4 4 LEU HA H 4.055 0.02 1 5 4 4 LEU HB2 H 1.817 0.03 2 6 4 4 LEU HG H 1.744 0.04 4 7 4 4 LEU HD2 H 0.848 0.03 2 8 5 5 LEU H H 7.890 0.02 1 9 5 5 LEU HA H 3.908 0.02 1 10 5 5 LEU HB2 H 1.809 0.02 1 11 5 5 LEU HB3 H 1.696 0.02 1 12 5 5 LEU HG H 1.592 0.02 1 13 5 5 LEU HD1 H 0.887 0.02 1 14 5 5 LEU HD2 H 0.832 0.02 1 15 6 6 ALA H H 7.828 0.02 1 16 6 6 ALA HA H 3.984 0.02 1 17 6 6 ALA HB H 1.466 0.02 1 18 7 7 LEU H H 7.776 0.02 1 19 7 7 LEU HA H 4.130 0.02 1 20 7 7 LEU HB2 H 1.799 0.02 1 21 7 7 LEU HB3 H 1.708 0.02 1 22 7 7 LEU HG H 1.578 0.02 1 23 7 7 LEU HD1 H 0.946 0.03 2 24 7 7 LEU HD2 H 0.911 0.03 2 25 8 8 ALA H H 8.431 0.02 1 26 8 8 ALA HA H 4.051 0.02 1 27 8 8 ALA HB H 1.475 0.02 1 28 9 9 LEU H H 8.484 0.02 1 29 9 9 LEU HA H 3.987 0.02 1 30 9 9 LEU HB2 H 1.862 0.02 1 31 9 9 LEU HB3 H 1.672 0.02 1 32 9 9 LEU HG H 1.557 0.02 1 33 9 9 LEU HD2 H 0.857 0.03 2 34 10 10 HIS H H 8.109 0.02 1 35 10 10 HIS HA H 4.181 0.02 1 36 10 10 HIS HB2 H 3.268 0.02 1 37 10 10 HIS HB3 H 3.163 0.02 1 38 10 10 HIS HD2 H 6.236 0.02 1 39 11 11 HIS H H 8.028 0.02 1 40 11 11 HIS HA H 4.386 0.02 1 41 11 11 HIS HB2 H 3.264 0.02 1 42 11 11 HIS HB3 H 3.125 0.02 1 43 11 11 HIS HD2 H 6.906 0.02 1 44 12 12 LEU H H 8.639 0.02 1 45 12 12 LEU HA H 4.084 0.02 1 46 12 12 LEU HB2 H 1.854 0.02 1 47 12 12 LEU HB3 H 1.803 0.02 1 48 12 12 LEU HG H 1.629 0.02 1 49 12 12 LEU HD2 H 0.839 0.03 2 50 13 13 ALA H H 8.343 0.02 1 51 13 13 ALA HA H 3.901 0.02 1 52 13 13 ALA HB H 1.437 0.02 1 53 14 14 HIS H H 7.685 0.02 1 54 14 14 HIS HA H 4.219 0.02 1 55 14 14 HIS HB2 H 3.182 0.02 1 56 14 14 HIS HB3 H 3.111 0.02 1 57 14 14 HIS HD2 H 6.769 0.02 1 58 15 15 LEU H H 8.160 0.02 1 59 15 15 LEU HA H 4.073 0.02 1 60 15 15 LEU HB2 H 1.812 0.02 1 61 15 15 LEU HB3 H 1.703 0.02 1 62 15 15 LEU HG H 1.613 0.02 1 63 15 15 LEU HD1 H 0.903 0.02 1 64 15 15 LEU HD2 H 0.851 0.02 1 65 16 16 ALA H H 8.545 0.02 1 66 16 16 ALA HA H 3.887 0.02 1 67 16 16 ALA HB H 1.420 0.02 1 68 17 17 LEU H H 7.946 0.02 1 69 17 17 LEU HA H 4.215 0.05 9 70 17 17 LEU HB2 H 1.760 0.02 1 71 17 17 LEU HB3 H 1.636 0.02 1 72 17 17 LEU HG H 1.544 0.02 1 73 17 17 LEU HD2 H 0.832 0.03 2 74 18 18 HIS H H 7.843 0.02 1 75 18 18 HIS HA H 4.200 0.02 1 76 18 18 HIS HB2 H 3.121 0.02 1 77 18 18 HIS HB3 H 3.088 0.02 1 78 18 18 HIS HD2 H 6.727 0.02 1 79 19 19 LEU H H 8.411 0.02 1 80 19 19 LEU HA H 3.903 0.02 1 81 19 19 LEU HB2 H 1.785 0.02 1 82 19 19 LEU HB3 H 1.709 0.02 1 83 19 19 LEU HG H 1.678 0.02 1 84 19 19 LEU HD2 H 0.853 0.03 2 85 20 20 ALA H H 8.077 0.02 1 86 20 20 ALA HA H 4.211 0.02 1 87 20 20 ALA HB H 1.469 0.02 1 88 21 21 LEU H H 8.225 0.02 1 89 21 21 LEU HA H 3.991 0.02 1 90 21 21 LEU HB2 H 1.816 0.02 1 91 21 21 LEU HB3 H 1.696 0.02 1 92 21 21 LEU HG H 1.551 0.02 1 93 21 21 LEU HD1 H 0.890 0.02 1 94 21 21 LEU HD2 H 0.858 0.02 1 95 22 22 ALA H H 7.808 0.02 1 96 22 22 ALA HA H 4.041 0.02 1 97 22 22 ALA HB H 1.465 0.02 1 98 23 23 LEU H H 7.920 0.02 1 99 23 23 LEU HA H 3.986 0.02 1 100 23 23 LEU HB2 H 1.942 0.02 1 101 23 23 LEU HB3 H 1.846 0.02 1 102 23 23 LEU HG H 1.698 0.02 1 103 23 23 LEU HD2 H 0.836 0.03 2 104 24 24 LYS H H 7.753 0.02 1 105 24 24 LYS HA H 4.098 0.05 9 106 24 24 LYS HB2 H 1.942 0.03 2 107 24 24 LYS HG2 H 1.534 0.03 2 108 24 24 LYS HD2 H 1.856 0.03 2 109 24 24 LYS HE3 H 2.913 0.03 2 110 25 25 LYS HA H 4.089 0.05 9 111 26 26 ALA H H 7.738 0.05 9 112 26 26 ALA HA H 4.111 0.05 9 113 26 26 ALA HB H 1.427 0.02 1 stop_ save_