data_34273 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of temporin B L1FK in SDS micelles ; _BMRB_accession_number 34273 _BMRB_flat_file_name bmr34273.str _Entry_type original _Submission_date 2018-05-12 _Accession_date 2018-05-12 _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 Manzo G. . . 2 Mason J. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 34272 'NMR structure of temporin B KKG6A' 34274 'NMR structure of temporin B' stop_ _Original_release_date 2018-06-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Minor sequence modifications in temporin B cause drastic changes in antibacterial potency and selectivity by fundamentally altering membrane activity ; _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 Manzo G. . . 2 Ferguson P. M. . 3 Gustilo V. B. . 4 Ali H. . . 5 Bui T. T. . 6 Drake A. F. . 7 Atkinson R. A. . 8 Batoni G. . . 9 Lorenz C. D. . 10 Phoenix D. A. . 11 Mason J. A. . stop_ _Journal_abbreviation bioRxiv _Journal_volume 312215 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name temporinB_L1FK _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 temporinB_L1FK _Molecular_mass 1442.870 _Mol_thiol_state 'not present' _Details ; Analogue of the antimicrobial peptide temporin B obtained from a computational statistical model designed to predict the toxicity of the peptide as well as the antimicrobial activity. ; ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; FLPIVGLLKSLLK ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 PRO 4 ILE 5 VAL 6 GLY 7 LEU 8 LEU 9 LYS 10 SER 11 LEU 12 LEU 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 _Details $entity_1 'chemical synthesis' . . . . . 'Analogue of temporin B peptide from Rana temporary' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details ; 100 mM U-98% 2H deuterated sodium dodecyl sulphate (d-25), 2 mM temporinB_L1FK, 0.05 % w/w 2H 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'deuterated sodium dodecyl sulphate (d-25)' 100 mM 'U-98% 2H' $entity_1 2 mM 'natural abundance' '3-(trimethylsilyl)propionic-2,2,3,3-d4 acid' 0.05 '% w/w' 2H stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9.1.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name DYNAMO _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio and Kuszewski' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_1H-1H_NOESY_2 _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 pH 7.0 . 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 TSP 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 '2D 1H-1H TOCSY' '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 PHE HA H 4.476 0.020 . 2 1 1 PHE HB2 H 3.231 0.020 . 3 1 1 PHE HB3 H 3.231 0.020 . 4 2 2 LEU H H 7.671 0.020 . 5 2 2 LEU HA H 4.566 0.020 . 6 2 2 LEU HB2 H 1.645 0.020 . 7 2 2 LEU HB3 H 1.645 0.020 . 8 2 2 LEU HG H 1.545 0.020 . 9 3 3 PRO HA H 4.572 0.020 . 10 3 3 PRO HB2 H 2.270 0.020 . 11 3 3 PRO HB3 H 2.202 0.020 . 12 3 3 PRO HG2 H 2.105 0.020 . 13 3 3 PRO HG3 H 2.105 0.020 . 14 3 3 PRO HD2 H 3.832 0.020 . 15 3 3 PRO HD3 H 3.832 0.020 . 16 4 4 ILE H H 8.287 0.020 . 17 4 4 ILE HA H 3.996 0.020 . 18 4 4 ILE HB H 2.065 0.020 . 19 4 4 ILE HG12 H 1.549 0.020 . 20 4 4 ILE HG13 H 1.344 0.020 . 21 4 4 ILE HG2 H 0.942 0.020 . 22 5 5 VAL H H 7.803 0.020 . 23 5 5 VAL HA H 3.564 0.020 . 24 5 5 VAL HB H 2.241 0.020 . 25 5 5 VAL HG1 H 1.086 0.020 . 26 5 5 VAL HG2 H 0.935 0.020 . 27 6 6 GLY H H 7.936 0.020 . 28 6 6 GLY HA3 H 3.955 0.020 . 29 7 7 LEU H H 7.767 0.020 . 30 7 7 LEU HA H 4.211 0.020 . 31 7 7 LEU HB2 H 1.811 0.020 . 32 7 7 LEU HB3 H 1.811 0.020 . 33 7 7 LEU HG H 1.614 0.020 . 34 7 7 LEU HD1 H 0.930 0.020 . 35 7 7 LEU HD2 H 0.930 0.020 . 36 8 8 LEU H H 8.264 0.020 . 37 8 8 LEU HA H 4.013 0.020 . 38 8 8 LEU HB2 H 1.939 0.020 . 39 8 8 LEU HB3 H 1.939 0.020 . 40 8 8 LEU HG H 1.531 0.020 . 41 9 9 LYS H H 8.460 0.020 . 42 9 9 LYS HA H 3.865 0.020 . 43 9 9 LYS HB2 H 1.896 0.020 . 44 9 9 LYS HB3 H 1.896 0.020 . 45 9 9 LYS HG2 H 1.407 0.020 . 46 9 9 LYS HG3 H 1.407 0.020 . 47 9 9 LYS HD2 H 1.661 0.020 . 48 9 9 LYS HD3 H 1.661 0.020 . 49 9 9 LYS HE2 H 2.914 0.020 . 50 9 9 LYS HE3 H 2.914 0.020 . 51 9 9 LYS HZ H 7.474 0.020 . 52 10 10 SER H H 7.783 0.020 . 53 10 10 SER HA H 4.232 0.020 . 54 10 10 SER HB2 H 4.053 0.020 . 55 10 10 SER HB3 H 4.053 0.020 . 56 11 11 LEU HA H 4.022 0.020 . 57 11 11 LEU HD1 H 0.868 0.020 . 58 11 11 LEU HD2 H 0.868 0.020 . 59 12 12 LEU HA H 4.244 0.020 . 60 12 12 LEU HB2 H 1.930 0.020 . 61 12 12 LEU HB3 H 1.930 0.020 . 62 13 13 LYS H H 7.874 0.020 . 63 13 13 LYS HA H 4.233 0.020 . 64 13 13 LYS HB2 H 1.887 0.020 . 65 13 13 LYS HB3 H 1.887 0.020 . 66 13 13 LYS HG2 H 1.569 0.020 . 67 13 13 LYS HG3 H 1.487 0.020 . 68 13 13 LYS HD2 H 1.701 0.020 . 69 13 13 LYS HD3 H 1.701 0.020 . 70 13 13 LYS HE2 H 3.027 0.020 . 71 13 13 LYS HE3 H 3.027 0.020 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 34273 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT >>FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d >> >>NULLVALUE -666 >>NULLSTRING * >> >> 36 637.581 1049.778 0.522 19.879 7.804 4.579 3902.908 2290.175 3.153 11.631 12.336 45.506 637 638 1045 1054 -1.240544e+05 +1.224700e+04 -2.089631e+06 0.00002 1 None 28 1 >> 38 576.283 1051.256 0.084 5.164 8.283 4.568 4142.741 2284.394 3.115 13.183 12.187 51.578 574 578 1042 1060 -6.015179e+05 +1.200882e+04 -2.449153e+07 0.00000 1 None 30 1 >> 45 653.337 1062.535 0.148 14.466 7.681 4.479 3841.264 2240.266 3.093 15.438 12.100 60.400 652 655 1052 1073 -3.694309e+05 +1.210639e+04 -2.331462e+07 0.00000 1 None 33 4 >> 63 554.393 1073.866 0.247 43.993 8.455 4.391 4228.384 2195.932 1.986 11.599 7.771 45.381 554 555 1071 1076 -1.037707e+05 +1.318988e+04 -1.010654e+06 0.00547 2 None 42 1 >> 86 554.046 1096.557 0.113 40.367 8.457 4.213 4229.742 2107.151 1.705 13.394 6.670 52.403 554 554 1094 1099 -9.872121e+04 +1.205309e+04 -5.548124e+05 0.02061 2 None 49 1 >> 92 579.278 1099.153 0.080 6.429 8.260 4.193 4131.021 2096.995 2.311 11.270 9.044 44.094 578 580 1093 1106 -3.463557e+05 +1.225442e+04 -7.365291e+06 0.00000 1 None 50 1 >> 107 553.916 1121.819 0.050 8.421 8.458 4.016 4230.250 2008.316 2.036 12.744 7.965 49.862 553 555 1115 1131 -3.251592e+05 +1.195649e+04 -7.934406e+06 0.00000 3 None 56 8 >> 112 634.182 1122.734 0.170 8.539 7.830 4.008 3916.210 2004.733 4.079 14.452 15.960 56.545 633 637 1113 1133 +4.282652e+05 +1.184505e+04 +2.773215e+07 0.00000 1 None 27 38 >> 138 640.853 1142.429 0.055 14.272 7.778 3.854 3890.108 1927.677 2.335 16.170 9.136 63.264 640 642 1131 1153 -4.113692e+05 +1.195978e+04 -1.739072e+07 0.00000 3 None 27 38 >> 144 576.118 1146.812 0.151 19.735 8.285 3.820 4143.384 1910.528 2.497 13.899 9.768 54.379 575 577 1137 1154 -1.644300e+05 +1.186480e+04 -5.299444e+06 0.00000 3 None 58 6 >> 145 629.958 1149.005 0.030 9.227 7.863 3.803 3932.736 1901.950 2.201 18.708 8.610 73.196 629 631 1136 1162 -6.029794e+05 +1.181760e+04 -2.531985e+07 0.00000 1 None 27 38 >> 150 579.185 1151.000 0.383 4107.427 8.261 3.787 4131.385 1894.144 2.826 42.521 11.059 166.364 579 580 1143 1157 -1.141440e+05 +1.319472e+04 -2.836700e+06 0.00029 2 None 58 6 >> 156 640.329 1155.000 0.108 489.332 7.782 3.756 3892.158 1878.494 2.271 33.746 8.886 132.033 639 641 1131 1167 -2.836501e+05 +1.263484e+04 -2.161301e+07 0.00000 1 None 27 38 >> 167 621.145 1179.401 0.074 13.878 7.932 3.565 3967.216 1783.024 2.662 16.824 10.415 65.824 619 622 1167 1191 -3.946460e+05 +1.185819e+04 -1.785635e+07 0.00000 1 None 27 38 >> 168 553.996 1179.904 0.042 15.682 8.458 3.561 4229.938 1781.057 1.788 16.637 6.996 65.091 553 555 1170 1189 -2.858948e+05 +1.189775e+04 -7.002440e+06 0.00000 1 None 56 8 >> 169 579.617 1180.660 0.105 15.639 8.257 3.555 4129.697 1778.098 2.361 13.884 9.237 54.320 579 581 1172 1191 -3.281468e+05 +1.254179e+04 -9.480742e+06 0.00000 1 None 74 1 >> 179 630.180 1181.548 0.070 456.919 7.862 3.548 3931.867 1774.623 1.795 31.363 7.023 122.710 630 631 1160 1200 -2.099763e+05 +1.231188e+04 -1.072989e+07 0.00000 1 None 27 38 >> 206 652.868 1224.060 1.060 23.632 7.684 3.216 3843.098 1608.297 5.326 12.674 20.836 49.587 652 656 1220 1228 -1.088342e+05 +1.183894e+04 -5.616032e+06 0.00002 1 None 93 2 >> 286 620.895 1351.551 0.054 8.213 7.934 2.218 3968.195 1109.488 2.720 14.829 10.644 58.020 619 622 1342 1363 -5.372779e+05 +1.187434e+04 -2.167278e+07 0.00000 1 None 141 3 >> 288 576.547 1352.710 0.154 15.491 8.281 2.209 4141.707 1104.953 2.136 12.114 8.356 47.398 575 577 1347 1362 -2.046508e+05 +1.301817e+04 -6.169846e+06 0.00000 3 None 125 19 >> 296 637.963 1374.375 0.069 11.427 7.801 2.040 3901.418 1020.187 2.866 16.479 11.215 64.473 636 639 1362 1386 -4.466855e+05 +1.182086e+04 -2.329667e+07 0.00000 1 None 119 32 >> 340 579.610 1411.144 0.031 16.937 8.257 1.752 4129.723 876.327 2.294 31.148 8.977 121.865 578 581 1388 1434 -1.055784e+06 +1.250719e+04 -1.209027e+08 0.00000 3 None 125 19 >> 349 629.807 1428.455 0.021 7.567 7.865 1.617 3933.326 808.600 2.548 21.481 9.971 84.043 628 631 1413 1443 -1.344106e+06 +1.193544e+04 -8.509458e+07 0.00000 1 None 119 32 >> 472 554.371 577.661 0.104 52.928 8.455 8.273 4228.471 4137.338 1.937 16.767 7.579 65.601 553 555 571 583 -1.280503e+06 +2.164450e+04 +0.000000e+00 0.00000 1 None 229 2 >> 473 553.961 639.644 0.104 52.928 8.458 7.788 4230.076 3894.829 1.937 16.767 7.579 65.601 552 554 633 645 -1.075318e+06 +2.164450e+04 +0.000000e+00 0.00000 1 None 229 2 >> 474 580.016 631.847 0.104 52.928 8.254 7.849 4128.133 3925.333 1.937 16.767 7.579 65.601 579 581 625 637 -9.584397e+05 +2.164450e+04 +0.000000e+00 0.00000 1 None 230 1 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . 'not observed' 8012.821 Hz . . . 4.773 . . 34273 1 >> 2 . . H 1 HN . 'not observed' 8012.821 Hz . . . 4.773 . . 34273 1 >> >> stop_ >> >>save_ >> ; save_