data_34278 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Plantaricin S-a in 100 mM DPC micelles. This is the alpha part of the bacteriocin plantaricin S. ; _BMRB_accession_number 34278 _BMRB_flat_file_name bmr34278.str _Entry_type original _Submission_date 2018-06-01 _Accession_date 2018-06-01 _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 Ekblad B. . . 2 Kristiansen P. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 158 "13C chemical shifts" 67 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 34279 'Plantaricin S-b' stop_ _Original_release_date 2018-06-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structures and mutational analysis of the two peptides constituting the bacteriocin plantaricin S. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30787405 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ekblad B. . . 2 Kristiansen P. E. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2333 _Page_last 2333 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Plantaricin S alpha protein' _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 'Plantaricin S alpha protein' _Molecular_mass 2926.441 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; RNKLAYNMGHYAGKATIFGL AAWALLA ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ASN 3 LYS 4 LEU 5 ALA 6 TYR 7 ASN 8 MET 9 GLY 10 HIS 11 TYR 12 ALA 13 GLY 14 LYS 15 ALA 16 THR 17 ILE 18 PHE 19 GLY 20 LEU 21 ALA 22 ALA 23 TRP 24 ALA 25 LEU 26 LEU 27 ALA 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 'Lactobacillus plantarum' 1590 Bacteria Terrabacteria Lactobacillus plantarum 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 bicelle _Details '1 mM Plantaricin Sb, 0.2 mM DSS, 100 mM [U-100% 2H] DPC, 95%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' DSS 0.2 mM 'natural abundance' DPC 100 mM '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.3 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 CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _Details 'with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1D_proton_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D proton' _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _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_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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 pH 6.5 . pH pressure 1 . atm temperature 298 . 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 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 '1D proton' '2D NOESY' '2D DQF-COSY' '2D TOCSY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' 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 ARG HA H 4.028 0.03 1 2 1 1 ARG HB2 H 1.886 0.03 1 3 1 1 ARG HB3 H 1.886 0.03 1 4 1 1 ARG HG2 H 1.638 0.03 1 5 1 1 ARG HG3 H 1.582 0.03 1 6 1 1 ARG HD2 H 3.138 0.03 1 7 1 1 ARG HD3 H 3.138 0.03 1 8 1 1 ARG HE H 7.396 0.03 1 9 1 1 ARG CA C 55.109 0.30 1 10 1 1 ARG CB C 30.602 0.30 1 11 1 1 ARG CG C 26.101 0.30 1 12 1 1 ARG CD C 42.983 0.30 1 13 1 1 ARG NE N 83.902 0.30 1 14 2 2 ASN H H 9.007 0.03 1 15 2 2 ASN HA H 4.696 0.03 1 16 2 2 ASN HB2 H 2.759 0.03 1 17 2 2 ASN HB3 H 2.791 0.03 1 18 2 2 ASN HD21 H 6.908 0.03 1 19 2 2 ASN HD22 H 7.784 0.03 1 20 2 2 ASN CB C 38.929 0.30 1 21 2 2 ASN N N 122.562 0.30 1 22 2 2 ASN ND2 N 113.126 0.30 1 23 3 3 LYS H H 8.631 0.03 1 24 3 3 LYS HA H 4.207 0.03 1 25 3 3 LYS HB2 H 1.8 0.03 1 26 3 3 LYS HB3 H 1.743 0.03 1 27 3 3 LYS HG2 H 1.446 0.03 1 28 3 3 LYS HG3 H 1.407 0.03 1 29 3 3 LYS HD2 H 1.647 0.03 1 30 3 3 LYS HD3 H 1.647 0.03 1 31 3 3 LYS HE2 H 2.948 0.03 1 32 3 3 LYS HE3 H 2.948 0.03 1 33 3 3 LYS HZ H 7.628 0.03 1 34 3 3 LYS CB C 32.607 0.30 1 35 3 3 LYS CG C 24.706 0.30 1 36 3 3 LYS CD C 28.995 0.30 1 37 3 3 LYS CE C 41.814 0.30 1 38 3 3 LYS N N 122.264 0.30 1 39 4 4 LEU H H 8.428 0.03 1 40 4 4 LEU HA H 4.243 0.03 1 41 4 4 LEU HB2 H 1.67 0.03 1 42 4 4 LEU HB3 H 1.573 0.03 1 43 4 4 LEU HG H 1.65 0.03 1 44 4 4 LEU HD1 H 0.858 0.03 2 45 4 4 LEU HD2 H 0.907 0.03 2 46 4 4 LEU CB C 41.896 0.30 1 47 4 4 LEU CG C 27.063 0.30 1 48 4 4 LEU CD1 C 23.877 0.30 2 49 4 4 LEU CD2 C 25.047 0.30 2 50 4 4 LEU N N 122.015 0.30 1 51 5 5 ALA H H 8.24 0.03 1 52 5 5 ALA HA H 4.156 0.03 1 53 5 5 ALA HB H 1.25 0.03 1 54 5 5 ALA CA C 52.768 0.30 1 55 5 5 ALA CB C 18.999 0.30 1 56 5 5 ALA N N 122.993 0.30 1 57 6 6 TYR H H 7.813 0.03 1 58 6 6 TYR HA H 4.397 0.03 1 59 6 6 TYR HB2 H 2.817 0.03 1 60 6 6 TYR HB3 H 2.964 0.03 1 61 6 6 TYR HD1 H 7.003 0.03 1 62 6 6 TYR HD2 H 7.003 0.03 1 63 6 6 TYR HE1 H 6.743 0.03 3 64 6 6 TYR HE2 H 6.743 0.03 3 65 6 6 TYR CB C 38.892 0.30 1 66 6 6 TYR CD1 C 132.765 0.30 1 67 6 6 TYR CE1 C 117.932 0.30 1 68 6 6 TYR N N 117.43 0.30 1 69 7 7 ASN H H 8.401 0.03 1 70 7 7 ASN HA H 4.633 0.03 1 71 7 7 ASN HB2 H 2.813 0.03 1 72 7 7 ASN HB3 H 2.752 0.03 1 73 7 7 ASN HD21 H 6.955 0.03 1 74 7 7 ASN HD22 H 7.67 0.03 1 75 7 7 ASN CB C 38.892 0.30 1 76 7 7 ASN N N 118.755 0.30 1 77 7 7 ASN ND2 N 112.662 0.30 1 78 8 8 MET H H 8.543 0.03 1 79 8 8 MET HA H 4.37 0.03 1 80 8 8 MET HB2 H 2.082 0.03 1 81 8 8 MET HB3 H 2.082 0.03 1 82 8 8 MET HG2 H 2.526 0.03 1 83 8 8 MET HG3 H 2.647 0.03 1 84 8 8 MET HE H 2.012 0.03 1 85 8 8 MET CB C 32.751 0.30 1 86 8 8 MET CG C 32.535 0.30 1 87 8 8 MET CE C 17.205 0.30 1 88 8 8 MET N N 119.682 0.30 1 89 9 9 GLY H H 8.536 0.03 1 90 9 9 GLY HA2 H 3.914 0.03 1 91 9 9 GLY HA3 H 3.788 0.03 1 92 9 9 GLY N N 106.901 0.30 1 93 10 10 HIS H H 8.288 0.03 1 94 10 10 HIS HA H 4.436 0.03 1 95 10 10 HIS HB2 H 3.038 0.03 1 96 10 10 HIS HB3 H 3.038 0.03 1 97 10 10 HIS HD2 H 6.613 0.03 1 98 10 10 HIS HE1 H 8.442 0.03 1 99 10 10 HIS CB C 27.972 0.30 1 100 10 10 HIS CD2 C 119.479 0.30 1 101 10 10 HIS CE1 C 136.224 0.30 1 102 10 10 HIS N N 118.622 0.30 1 103 11 11 TYR H H 7.97 0.03 1 104 11 11 TYR HA H 4.319 0.03 1 105 11 11 TYR HB2 H 2.898 0.03 1 106 11 11 TYR HB3 H 3.091 0.03 1 107 11 11 TYR HD1 H 7.092 0.03 1 108 11 11 TYR HD2 H 7.092 0.03 1 109 11 11 TYR HE1 H 6.859 0.03 3 110 11 11 TYR HE2 H 6.859 0.03 3 111 11 11 TYR CB C 38.637 0.30 1 112 11 11 TYR CD1 C 132.583 0.30 1 113 11 11 TYR CE1 C 118.25 0.30 1 114 11 11 TYR N N 118.059 0.30 1 115 12 12 ALA H H 8.005 0.03 1 116 12 12 ALA HA H 4.132 0.03 1 117 12 12 ALA HB H 1.415 0.03 1 118 12 12 ALA CA C 56.095 0.30 1 119 12 12 ALA CB C 18.711 0.30 1 120 12 12 ALA N N 121.668 0.30 1 121 13 13 GLY H H 8.182 0.03 1 122 13 13 GLY HA2 H 3.933 0.03 1 123 13 13 GLY HA3 H 3.933 0.03 1 124 14 14 LYS H H 8.182 0.03 1 125 14 14 LYS HA H 4.043 0.03 1 126 14 14 LYS HB2 H 1.835 0.03 1 127 14 14 LYS HB3 H 1.875 0.03 1 128 14 14 LYS HG2 H 1.474 0.03 1 129 14 14 LYS HG3 H 1.385 0.03 1 130 14 14 LYS HD2 H 1.669 0.03 1 131 14 14 LYS HD3 H 1.669 0.03 1 132 14 14 LYS HE2 H 2.906 0.03 1 133 14 14 LYS HE3 H 2.906 0.03 1 134 14 14 LYS HZ H 7.832 0.03 1 135 14 14 LYS CA C 58.25 0.30 1 136 14 14 LYS CB C 32.793 0.30 1 137 14 14 LYS CG C 25.022 0.30 1 138 14 14 LYS CD C 28.848 0.30 1 139 14 14 LYS CE C 41.814 0.30 1 140 14 14 LYS N N 120.911 0.30 1 141 15 15 ALA H H 8.443 0.03 1 142 15 15 ALA HA H 4.111 0.03 1 143 15 15 ALA HB H 1.462 0.03 1 144 15 15 ALA CA C 54.853 0.30 1 145 15 15 ALA CB C 18.206 0.30 1 146 15 15 ALA N N 120.418 0.30 1 147 16 16 THR H H 7.923 0.03 1 148 16 16 THR HA H 3.964 0.03 1 149 16 16 THR HB H 4.277 0.03 1 150 16 16 THR HG2 H 1.215 0.03 1 151 16 16 THR CG2 C 21.807 0.30 1 152 16 16 THR N N 112.927 0.30 1 153 17 17 ILE H H 7.728 0.03 1 154 17 17 ILE HA H 3.746 0.03 1 155 17 17 ILE HB H 1.877 0.03 1 156 17 17 ILE HG12 H 1.568 0.03 1 157 17 17 ILE HG13 H 1.209 0.03 1 158 17 17 ILE HG2 H 0.827 0.03 1 159 17 17 ILE HD1 H 0.809 0.03 1 160 17 17 ILE CB C 37.575 0.30 1 161 17 17 ILE CG1 C 27.207 0.30 1 162 17 17 ILE CG2 C 17.27 0.30 1 163 17 17 ILE CD1 C 12.807 0.30 1 164 17 17 ILE N N 120.536 0.30 1 165 18 18 PHE H H 8.179 0.03 1 166 18 18 PHE HA H 4.29 0.03 1 167 18 18 PHE HB2 H 3.146 0.03 1 168 18 18 PHE HB3 H 3.146 0.03 1 169 18 18 PHE HD1 H 7.189 0.03 1 170 18 18 PHE HD2 H 7.189 0.03 1 171 18 18 PHE HE1 H 7.213 0.03 1 172 18 18 PHE HE2 H 7.213 0.03 1 173 18 18 PHE HZ H 7.187 0.03 1 174 18 18 PHE CB C 38.564 0.30 1 175 18 18 PHE CD1 C 131.082 0.30 1 176 18 18 PHE CE1 C 130.718 0.30 1 177 18 18 PHE CZ C 129.171 0.30 1 178 18 18 PHE N N 119.128 0.30 1 179 19 19 GLY H H 8.598 0.03 1 180 19 19 GLY HA2 H 3.796 0.03 1 181 19 19 GLY HA3 H 3.755 0.03 1 182 19 19 GLY N N 106.9 0.30 1 183 20 20 LEU H H 8.297 0.03 1 184 20 20 LEU HA H 4.204 0.03 1 185 20 20 LEU HB2 H 1.9 0.03 1 186 20 20 LEU HB3 H 1.563 0.03 1 187 20 20 LEU HG H 1.853 0.03 1 188 20 20 LEU HD1 H 0.874 0.03 2 189 20 20 LEU HD2 H 0.832 0.03 2 190 20 20 LEU CB C 41.586 0.30 1 191 20 20 LEU CG C 26.876 0.30 1 192 20 20 LEU N N 121.166 0.30 1 193 21 21 ALA H H 8.016 0.03 1 194 21 21 ALA HA H 4.111 0.03 1 195 21 21 ALA HB H 1.455 0.03 1 196 21 21 ALA CA C 54.874 0.30 1 197 22 22 ALA H H 7.97 0.03 1 198 22 22 ALA HA H 3.814 0.03 1 199 22 22 ALA HB H 1.469 0.03 1 200 22 22 ALA CB C 18.209 0.30 1 201 23 23 TRP H H 7.47 0.03 1 202 23 23 TRP HA H 4.21 0.03 1 203 23 23 TRP HB2 H 3.451 0.03 1 204 23 23 TRP HB3 H 3.34 0.03 1 205 23 23 TRP HD1 H 7.189 0.03 1 206 23 23 TRP HE1 H 10.483 0.03 1 207 23 23 TRP HE3 H 7.475 0.03 1 208 23 23 TRP HZ2 H 7.446 0.03 1 209 23 23 TRP HZ3 H 6.899 0.03 1 210 23 23 TRP HH2 H 7.069 0.03 1 211 23 23 TRP CD1 C 126.532 0.30 1 212 23 23 TRP CE3 C 120.252 0.30 1 213 23 23 TRP CZ2 C 114.383 0.30 1 214 23 23 TRP CZ3 C 120.707 0.30 1 215 23 23 TRP CH2 C 123.711 0.30 1 216 23 23 TRP NE1 N 129.681 0.30 1 217 24 24 ALA H H 8.264 0.03 1 218 24 24 ALA HA H 3.934 0.03 1 219 24 24 ALA HB H 1.37 0.03 1 220 24 24 ALA CA C 54.89 0.30 1 221 24 24 ALA CB C 17.721 0.30 1 222 24 24 ALA N N 119.366 0.30 1 223 25 25 LEU H H 7.595 0.03 1 224 25 25 LEU HA H 4.136 0.03 1 225 25 25 LEU HB2 H 1.789 0.03 1 226 25 25 LEU HB3 H 1.534 0.03 1 227 25 25 LEU HG H 1.786 0.03 1 228 25 25 LEU HD1 H 0.857 0.03 2 229 25 25 LEU HD2 H 0.875 0.03 2 230 25 25 LEU CB C 42.883 0.30 1 231 25 25 LEU CG C 26.876 0.30 1 232 25 25 LEU CD1 C 23.407 0.30 2 233 25 25 LEU CD2 C 25.161 0.30 2 234 26 26 LEU H H 7.621 0.03 1 235 26 26 LEU HA H 4.233 0.03 1 236 26 26 LEU HB3 H 1.413 0.03 1 237 26 26 LEU HG H 1.703 0.03 1 238 26 26 LEU HD1 H 0.815 0.03 2 239 26 26 LEU HD2 H 0.836 0.03 2 240 26 26 LEU CB C 43.187 0.30 1 241 26 26 LEU CG C 26.767 0.30 1 242 26 26 LEU CD1 C 23.126 0.30 2 243 26 26 LEU CD2 C 25.38 0.30 2 244 27 27 ALA H H 7.663 0.03 1 245 27 27 ALA HA H 3.981 0.03 1 246 27 27 ALA HB H 0.886 0.03 1 247 27 27 ALA CA C 51.451 0.30 1 248 27 27 ALA CB C 18.206 0.30 1 249 27 27 ALA N N 120.741 0.30 1 stop_ save_