data_34315 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide-membrane interaction between targeting and lysis ; _BMRB_accession_number 34315 _BMRB_flat_file_name bmr34315.str _Entry_type original _Submission_date 2018-09-14 _Accession_date 2018-09-14 _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 Schneider G. . . 2 Blatter M. . . 3 Mueller A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 116 "13C chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-19 original BMRB . stop_ _Original_release_date 2018-10-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide-membrane interaction between targeting and lysis ; _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 Blatter M. . . 2 Schneider G. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 TRP-TYR-HIS-ARG-LEU-SER-HIS-ILE-HIS-SER-ARG-LEU-GLN-ASP-NH2 _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 1696.364 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; KLLKLLKKLLKLLKX ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LEU 3 LEU 4 LYS 5 LEU 6 LEU 7 LYS 8 LYS 9 LEU 10 LEU 11 LYS 12 LEU 13 LEU 14 LYS 15 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 . 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM peptide, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.97 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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' 0 . mM pH 5 . pH pressure 1 . Pa temperature 291 . 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 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 NOESY '2D 1H-13C HSQC' '2D DQF-COSY' 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 3.726 0.020 1 2 1 1 LYS HB2 H 1.752 0.020 2 3 1 1 LYS HB3 H 1.908 0.020 2 4 1 1 LYS HG2 H 1.525 0.020 2 5 1 1 LYS HG3 H 1.525 0.020 2 6 1 1 LYS HD2 H 1.743 0.020 2 7 1 1 LYS HD3 H 1.743 0.020 2 8 1 1 LYS HE2 H 3.022 0.020 2 9 1 1 LYS HE3 H 3.022 0.020 2 10 1 1 LYS CA C 57.002 0.400 1 11 1 1 LYS CB C 35.308 0.400 1 12 1 1 LYS CG C 24.811 0.400 1 13 1 1 LYS CD C 29.376 0.400 1 14 1 1 LYS CE C 42.108 0.400 1 15 2 2 LEU HA H 4.267 0.020 1 16 2 2 LEU HB2 H 1.704 0.020 2 17 2 2 LEU HB3 H 1.704 0.020 2 18 2 2 LEU HG H 1.676 0.020 1 19 2 2 LEU HD1 H 0.914 0.020 2 20 2 2 LEU HD2 H 0.969 0.020 2 21 2 2 LEU CA C 57.020 0.400 1 22 2 2 LEU CB C 42.247 0.400 1 23 2 2 LEU CG C 27.198 0.400 1 24 2 2 LEU CD1 C 24.429 0.400 1 25 2 2 LEU CD2 C 23.795 0.400 1 26 3 3 LEU H H 8.132 0.020 1 27 3 3 LEU HA H 4.103 0.020 1 28 3 3 LEU HB2 H 1.603 0.020 2 29 3 3 LEU HB3 H 1.680 0.020 2 30 3 3 LEU HG H 1.621 0.020 1 31 3 3 LEU HD1 H 0.914 0.020 2 32 3 3 LEU HD2 H 0.973 0.020 2 33 3 3 LEU CA C 57.965 0.400 1 34 3 3 LEU CB C 41.840 0.400 1 35 3 3 LEU CG C 27.188 0.400 1 36 3 3 LEU CD1 C 24.423 0.400 1 37 3 3 LEU CD2 C 23.795 0.400 1 38 4 4 LYS H H 7.765 0.020 1 39 4 4 LYS HA H 3.969 0.020 1 40 4 4 LYS HB2 H 1.887 0.020 2 41 4 4 LYS HB3 H 1.887 0.020 2 42 4 4 LYS HG2 H 1.435 0.020 2 43 4 4 LYS HG3 H 1.537 0.020 2 44 4 4 LYS HD2 H 1.718 0.020 2 45 4 4 LYS HD3 H 1.718 0.020 2 46 4 4 LYS HE2 H 3.005 0.020 2 47 4 4 LYS HE3 H 3.005 0.020 2 48 4 4 LYS CA C 59.614 0.400 1 49 4 4 LYS CB C 32.475 0.400 1 50 4 4 LYS CG C 25.524 0.400 1 51 4 4 LYS CD C 29.496 0.400 1 52 4 4 LYS CE C 42.168 0.400 1 53 5 5 LEU H H 7.468 0.020 1 54 5 5 LEU HA H 4.177 0.020 1 55 5 5 LEU HB2 H 1.653 0.020 2 56 5 5 LEU HB3 H 1.883 0.020 2 57 5 5 LEU HG H 1.655 0.020 1 58 5 5 LEU HD1 H 0.897 0.020 2 59 5 5 LEU HD2 H 0.943 0.020 2 60 5 5 LEU CA C 57.659 0.400 1 61 5 5 LEU CB C 41.887 0.400 1 62 5 5 LEU CG C 27.154 0.400 1 63 5 5 LEU CD1 C 23.961 0.400 1 64 5 5 LEU CD2 C 23.365 0.400 1 65 6 6 LEU H H 8.181 0.020 1 66 6 6 LEU HA H 4.040 0.020 1 67 6 6 LEU HB2 H 1.661 0.020 2 68 6 6 LEU HB3 H 1.747 0.020 2 69 6 6 LEU HG H 1.693 0.020 1 70 6 6 LEU HD1 H 0.858 0.020 2 71 6 6 LEU HD2 H 0.893 0.020 2 72 6 6 LEU CA C 58.298 0.400 1 73 6 6 LEU CB C 41.744 0.400 1 74 6 6 LEU CG C 27.125 0.400 1 75 6 6 LEU CD1 C 23.162 0.400 1 76 6 6 LEU CD2 C 23.410 0.400 1 77 7 7 LYS H H 8.077 0.020 1 78 7 7 LYS HA H 3.915 0.020 1 79 7 7 LYS HB2 H 1.862 0.020 2 80 7 7 LYS HB3 H 1.908 0.020 2 81 7 7 LYS HG2 H 1.424 0.020 2 82 7 7 LYS HG3 H 1.424 0.020 2 83 7 7 LYS HD2 H 1.684 0.020 2 84 7 7 LYS HD3 H 1.684 0.020 2 85 7 7 LYS HE2 H 2.929 0.020 2 86 7 7 LYS HE3 H 2.929 0.020 2 87 7 7 LYS CA C 60.275 0.400 1 88 7 7 LYS CB C 32.477 0.400 1 89 7 7 LYS CG C 25.715 0.400 1 90 7 7 LYS CD C 28.818 0.400 1 91 7 7 LYS CE C 42.038 0.400 1 92 8 8 LYS H H 7.542 0.020 1 93 8 8 LYS HA H 4.048 0.020 1 94 8 8 LYS HB2 H 2.028 0.020 2 95 8 8 LYS HB3 H 2.028 0.020 2 96 8 8 LYS HG2 H 1.421 0.020 2 97 8 8 LYS HG3 H 1.627 0.020 2 98 8 8 LYS HD2 H 1.707 0.020 2 99 8 8 LYS HD3 H 1.707 0.020 2 100 8 8 LYS HE2 H 2.948 0.020 2 101 8 8 LYS HE3 H 2.948 0.020 2 102 8 8 LYS CA C 59.553 0.400 1 103 8 8 LYS CB C 32.413 0.400 1 104 8 8 LYS CG C 25.207 0.400 1 105 8 8 LYS CD C 29.549 0.400 1 106 8 8 LYS CE C 42.119 0.400 1 107 9 9 LEU H H 8.369 0.020 1 108 9 9 LEU HA H 4.087 0.020 1 109 9 9 LEU HB2 H 1.668 0.020 2 110 9 9 LEU HB3 H 1.815 0.020 2 111 9 9 LEU HG H 1.744 0.020 1 112 9 9 LEU HD1 H 0.830 0.020 2 113 9 9 LEU HD2 H 0.873 0.020 2 114 9 9 LEU CA C 58.102 0.400 1 115 9 9 LEU CB C 41.917 0.400 1 116 9 9 LEU CG C 26.865 0.400 1 117 9 9 LEU CD1 C 22.228 0.400 1 118 9 9 LEU CD2 C 22.300 0.400 1 119 10 10 LEU H H 8.595 0.020 1 120 10 10 LEU HA H 4.007 0.020 1 121 10 10 LEU HB2 H 1.461 0.020 2 122 10 10 LEU HB3 H 1.867 0.020 2 123 10 10 LEU HG H 1.863 0.020 1 124 10 10 LEU HD1 H 0.854 0.020 2 125 10 10 LEU HD2 H 0.839 0.020 2 126 10 10 LEU CA C 58.375 0.400 1 127 10 10 LEU CB C 41.691 0.400 1 128 10 10 LEU CG C 26.866 0.400 1 129 10 10 LEU CD1 C 24.706 0.400 1 130 10 10 LEU CD2 C 23.086 0.400 1 131 11 11 LYS H H 7.613 0.020 1 132 11 11 LYS HA H 4.004 0.020 1 133 11 11 LYS HB2 H 1.995 0.020 2 134 11 11 LYS HB3 H 1.995 0.020 2 135 11 11 LYS HG2 H 1.451 0.020 2 136 11 11 LYS HG3 H 1.598 0.020 2 137 11 11 LYS HD2 H 1.683 0.020 2 138 11 11 LYS HD3 H 1.711 0.020 2 139 11 11 LYS HE2 H 2.986 0.020 2 140 11 11 LYS HE3 H 2.986 0.020 2 141 11 11 LYS CA C 59.161 0.400 1 142 11 11 LYS CB C 32.258 0.400 1 143 11 11 LYS CG C 25.150 0.400 1 144 11 11 LYS CD C 29.554 0.400 1 145 11 11 LYS CE C 42.106 0.400 1 146 12 12 LEU H H 7.887 0.020 1 147 12 12 LEU HA H 4.151 0.020 1 148 12 12 LEU HB2 H 1.718 0.020 2 149 12 12 LEU HB3 H 1.939 0.020 2 150 12 12 LEU HG H 1.761 0.020 1 151 12 12 LEU HD1 H 0.889 0.020 2 152 12 12 LEU HD2 H 0.909 0.020 2 153 12 12 LEU CA C 57.613 0.400 1 154 12 12 LEU CB C 42.266 0.400 1 155 12 12 LEU CG C 26.863 0.400 1 156 12 12 LEU CD1 C 23.973 0.400 1 157 12 12 LEU CD2 C 23.906 0.400 1 158 13 13 LEU H H 8.385 0.020 1 159 13 13 LEU HA H 4.156 0.020 1 160 13 13 LEU HB2 H 1.522 0.020 2 161 13 13 LEU HB3 H 1.834 0.020 2 162 13 13 LEU HG H 1.841 0.020 1 163 13 13 LEU HD1 H 0.861 0.020 2 164 13 13 LEU HD2 H 0.843 0.020 2 165 13 13 LEU CA C 57.016 0.400 1 166 13 13 LEU CB C 42.556 0.400 1 167 13 13 LEU CG C 26.924 0.400 1 168 13 13 LEU CD1 C 24.706 0.400 1 169 13 13 LEU CD2 C 23.112 0.400 1 170 14 14 LYS H H 7.999 0.020 1 171 14 14 LYS HA H 4.242 0.020 1 172 14 14 LYS HB2 H 1.933 0.020 2 173 14 14 LYS HB3 H 1.933 0.020 2 174 14 14 LYS HG2 H 1.482 0.020 2 175 14 14 LYS HG3 H 1.558 0.020 2 176 14 14 LYS HD2 H 1.693 0.020 2 177 14 14 LYS HD3 H 1.693 0.020 2 178 14 14 LYS HE2 H 2.988 0.020 2 179 14 14 LYS HE3 H 2.988 0.020 2 180 14 14 LYS CA C 56.401 0.400 1 181 14 14 LYS CB C 32.579 0.400 1 182 14 14 LYS CG C 24.881 0.400 1 183 14 14 LYS CD C 28.829 0.400 1 184 14 14 LYS CE C 42.110 0.400 1 185 15 15 NH2 HN1 H 7.189 0.020 2 186 15 15 NH2 HN2 H 7.036 0.020 2 stop_ save_