data_34314 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide-membrane interaction between targeting and lysis ; _BMRB_accession_number 34314 _BMRB_flat_file_name bmr34314.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" 102 "13C chemical shifts" 61 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 1616.106 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; GLFDIVKKVLKLLKX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PHE 4 ASP 5 ILE 6 VAL 7 LYS 8 LYS 9 VAL 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 CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 GLY HA2 H 3.881 0.020 2 2 1 1 GLY HA3 H 4.045 0.020 2 3 1 1 GLY CA C 43.386 0.400 1 4 2 2 LEU H H 8.731 0.020 1 5 2 2 LEU HA H 4.071 0.020 1 6 2 2 LEU HB2 H 1.507 0.020 2 7 2 2 LEU HB3 H 1.507 0.020 2 8 2 2 LEU HG H 1.456 0.020 1 9 2 2 LEU HD1 H 0.789 0.020 2 10 2 2 LEU HD2 H 0.865 0.020 2 11 2 2 LEU CA C 58.415 0.400 1 12 2 2 LEU CB C 42.252 0.400 1 13 2 2 LEU CG C 26.874 0.400 1 14 2 2 LEU CD1 C 24.189 0.400 1 15 2 2 LEU CD2 C 22.895 0.400 1 16 3 3 PHE H H 8.494 0.020 1 17 3 3 PHE HA H 4.340 0.020 1 18 3 3 PHE HB2 H 3.125 0.020 2 19 3 3 PHE HB3 H 3.125 0.020 2 20 3 3 PHE HD1 H 7.220 0.020 1 21 3 3 PHE HD2 H 7.220 0.020 1 22 3 3 PHE HE1 H 7.311 0.020 1 23 3 3 PHE HE2 H 7.311 0.020 1 24 3 3 PHE HZ H 7.252 0.020 1 25 3 3 PHE CA C 60.314 0.400 1 26 3 3 PHE CB C 38.075 0.400 1 27 3 3 PHE CD1 C 131.063 0.400 1 28 3 3 PHE CE1 C 131.213 0.400 1 29 3 3 PHE CZ C 129.665 0.400 1 30 4 4 ASP H H 7.552 0.020 1 31 4 4 ASP HA H 4.300 0.020 1 32 4 4 ASP HB2 H 2.709 0.020 2 33 4 4 ASP HB3 H 2.833 0.020 2 34 4 4 ASP CA C 57.567 0.400 1 35 4 4 ASP CB C 41.059 0.400 1 36 5 5 ILE H H 7.499 0.020 1 37 5 5 ILE HA H 3.782 0.020 1 38 5 5 ILE HB H 2.124 0.020 1 39 5 5 ILE HG12 H 1.185 0.020 2 40 5 5 ILE HG13 H 1.649 0.020 2 41 5 5 ILE HG2 H 0.897 0.020 1 42 5 5 ILE HD1 H 0.847 0.020 1 43 5 5 ILE CA C 64.384 0.400 1 44 5 5 ILE CB C 37.888 0.400 1 45 5 5 ILE CG1 C 28.274 0.400 1 46 5 5 ILE CG2 C 16.623 0.400 1 47 5 5 ILE CD1 C 12.018 0.400 1 48 6 6 VAL H H 7.972 0.020 1 49 6 6 VAL HA H 3.448 0.020 1 50 6 6 VAL HB H 2.098 0.020 1 51 6 6 VAL HG1 H 1.011 0.020 2 52 6 6 VAL HG2 H 0.917 0.020 2 53 6 6 VAL CA C 67.152 0.400 1 54 6 6 VAL CB C 31.789 0.400 1 55 6 6 VAL CG1 C 22.152 0.400 1 56 6 6 VAL CG2 C 20.663 0.400 1 57 7 7 LYS H H 7.921 0.020 1 58 7 7 LYS HA H 3.817 0.020 1 59 7 7 LYS HB2 H 1.746 0.020 2 60 7 7 LYS HB3 H 1.789 0.020 2 61 7 7 LYS HG2 H 1.315 0.020 2 62 7 7 LYS HG3 H 1.502 0.020 2 63 7 7 LYS HD2 H 1.624 0.020 2 64 7 7 LYS HD3 H 1.624 0.020 2 65 7 7 LYS HE2 H 2.812 0.020 2 66 7 7 LYS HE3 H 2.812 0.020 2 67 7 7 LYS CA C 60.405 0.400 1 68 7 7 LYS CB C 32.490 0.400 1 69 7 7 LYS CG C 25.590 0.400 1 70 7 7 LYS CD C 29.796 0.400 1 71 7 7 LYS CE C 41.976 0.400 1 72 8 8 LYS H H 7.403 0.020 1 73 8 8 LYS HA H 5.707 0.020 1 74 8 8 LYS HB2 H 2.022 0.020 2 75 8 8 LYS HB3 H 2.022 0.020 2 76 8 8 LYS HG2 H 1.416 0.020 2 77 8 8 LYS HG3 H 1.634 0.020 2 78 8 8 LYS HD2 H 1.668 0.020 2 79 8 8 LYS HD3 H 1.668 0.020 2 80 8 8 LYS HE2 H 2.955 0.020 2 81 8 8 LYS HE3 H 2.955 0.020 2 82 8 8 LYS CA C 59.729 0.400 1 83 8 8 LYS CB C 32.474 0.400 1 84 8 8 LYS CG C 25.371 0.400 1 85 8 8 LYS CD C 29.403 0.400 1 86 8 8 LYS CE C 42.107 0.400 1 87 9 9 VAL H H 8.280 0.020 1 88 9 9 VAL HA H 3.590 0.020 1 89 9 9 VAL HB H 2.208 0.020 1 90 9 9 VAL HG1 H 1.007 0.020 2 91 9 9 VAL HG2 H 0.909 0.020 2 92 9 9 VAL CA C 66.955 0.400 1 93 9 9 VAL CB C 31.695 0.400 1 94 9 9 VAL CG1 C 22.128 0.400 1 95 9 9 VAL CG2 C 20.686 0.400 1 96 10 10 LEU H H 8.593 0.020 1 97 10 10 LEU HA H 3.994 0.020 1 98 10 10 LEU HB2 H 1.394 0.020 2 99 10 10 LEU HB3 H 1.864 0.020 2 100 10 10 LEU HG H 1.870 0.020 1 101 10 10 LEU HD1 H 0.812 0.020 2 102 10 10 LEU HD2 H 0.827 0.020 2 103 10 10 LEU CA C 58.386 0.400 1 104 10 10 LEU CB C 41.678 0.400 1 105 10 10 LEU CG C 26.689 0.400 1 106 10 10 LEU CD1 C 22.141 0.400 1 107 10 10 LEU CD2 C 24.914 0.400 1 108 11 11 LYS H H 7.693 0.020 1 109 11 11 LYS HA H 3.964 0.020 1 110 11 11 LYS HB2 H 1.977 0.020 2 111 11 11 LYS HB3 H 1.977 0.020 2 112 11 11 LYS HG2 H 1.437 0.020 2 113 11 11 LYS HG3 H 1.587 0.020 2 114 11 11 LYS HD2 H 1.699 0.020 2 115 11 11 LYS HD3 H 1.699 0.020 2 116 11 11 LYS HE2 H 2.968 0.020 2 117 11 11 LYS HE3 H 2.968 0.020 2 118 11 11 LYS CA C 59.363 0.400 1 119 11 11 LYS CB C 32.359 0.400 1 120 11 11 LYS CG C 25.246 0.400 1 121 11 11 LYS CD C 29.338 0.400 1 122 11 11 LYS CE C 42.154 0.400 1 123 12 12 LEU H H 7.884 0.020 1 124 12 12 LEU HA H 4.131 0.020 1 125 12 12 LEU HB2 H 1.694 0.020 2 126 12 12 LEU HB3 H 1.946 0.020 2 127 12 12 LEU HG H 1.770 0.020 1 128 12 12 LEU HD1 H 0.876 0.020 2 129 12 12 LEU HD2 H 0.895 0.020 2 130 12 12 LEU CA C 57.608 0.400 1 131 12 12 LEU CB C 42.026 0.400 1 132 12 12 LEU CG C 26.802 0.400 1 133 12 12 LEU CD1 C 23.195 0.400 1 134 12 12 LEU CD2 C 24.378 0.400 1 135 13 13 LEU H H 8.350 0.020 1 136 13 13 LEU HA H 4.146 0.020 1 137 13 13 LEU HB2 H 1.494 0.020 2 138 13 13 LEU HB3 H 1.851 0.020 2 139 13 13 LEU HG H 1.885 0.020 1 140 13 13 LEU HD1 H 0.822 0.020 2 141 13 13 LEU HD2 H 0.830 0.020 2 142 13 13 LEU CA C 57.012 0.400 1 143 13 13 LEU CB C 42.443 0.400 1 144 13 13 LEU CG C 26.586 0.400 1 145 13 13 LEU CD1 C 21.983 0.400 1 146 13 13 LEU CD2 C 24.999 0.400 1 147 14 14 LYS H H 8.034 0.020 1 148 14 14 LYS HA H 4.212 0.020 1 149 14 14 LYS HB2 H 1.914 0.020 2 150 14 14 LYS HB3 H 1.914 0.020 2 151 14 14 LYS HG2 H 1.482 0.020 2 152 14 14 LYS HG3 H 1.548 0.020 2 153 14 14 LYS HD2 H 1.678 0.020 2 154 14 14 LYS HD3 H 1.678 0.020 2 155 14 14 LYS HE2 H 2.960 0.020 2 156 14 14 LYS HE3 H 2.960 0.020 2 157 14 14 LYS CA C 56.459 0.400 1 158 14 14 LYS CB C 32.623 0.400 1 159 14 14 LYS CG C 24.833 0.400 1 160 14 14 LYS CD C 29.299 0.400 1 161 14 14 LYS CE C 42.178 0.400 1 162 15 15 NH2 HN1 H 7.181 0.020 2 163 15 15 NH2 HN2 H 7.019 0.020 2 stop_ save_