data_34075 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HYL-20k ; _BMRB_accession_number 34075 _BMRB_flat_file_name bmr34075.str _Entry_type original _Submission_date 2016-12-10 _Accession_date 2016-12-10 _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 Hexnerova R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 115 "15N chemical shifts" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-17 update BMRB 'update entry citation' 2017-08-31 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34074 'HYL-20 peptide' stop_ _Original_release_date 2017-08-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; How proteases from Enterococcus faecalis contribute to its resistance to short alpha-helical antimicrobial peptides. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28830077 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nesuta O. . . 2 Budesinsky M. . . 3 Hadravova R. . . 4 Monincova L. . . 5 Humpolickova J. . . 6 Cerovsky V. . . stop_ _Journal_abbreviation 'Pathog. Dis.' _Journal_volume 75 _Journal_issue 7 _Journal_ISSN 2049-632X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GLY-ILE-LEU-SER-SER-LEU-TRP-LYS-LYS-LEU-LYS-LYS-ILE-ILE-ALA-LYS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_NH2 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 1831.356 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; GILSSLWKKLKKIIAK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 LEU 4 SER 5 SER 6 LEU 7 TRP 8 LYS 9 LYS 10 LEU 11 LYS 12 LYS 13 ILE 14 ILE 15 ALA 16 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_NH2 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_NH2 (AMINO GROUP)" _BMRB_code NH2 _PDB_code NH2 _Molecular_mass 16.023 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _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_ _Mol_thiol_state . _Sequence_homology_query_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 bees 1126410 Eukaryota Metazoa Hylaeus signatus 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 solution _Details '30 % CF3CD2OH trifluoroethanol, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 mM 'natural abundance' trifluoroethanol 30 % CF3CD2OH stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . 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' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 4 . 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 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 COSY' '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 GLY HA2 H 4.015 0.000 2 2 1 1 GLY HA3 H 3.934 0.000 2 3 2 2 ILE H H 8.629 0.001 1 4 2 2 ILE HA H 4.107 0.000 1 5 2 2 ILE HB H 1.891 0.000 1 6 2 2 ILE HG12 H 1.569 0.000 2 7 2 2 ILE HG13 H 1.283 0.000 2 8 2 2 ILE HG2 H 0.976 0.000 1 9 2 2 ILE HD1 H 0.927 0.000 1 10 2 2 ILE N N 120.894 0.000 1 11 3 3 LEU H H 8.089 0.001 1 12 3 3 LEU HA H 4.223 0.000 1 13 3 3 LEU HB2 H 1.654 0.004 2 14 3 3 LEU HB3 H 1.538 0.000 2 15 3 3 LEU HG H 1.649 0.000 1 16 3 3 LEU HD1 H 0.958 0.001 2 17 3 3 LEU HD2 H 0.876 0.005 2 18 3 3 LEU N N 120.987 0.000 1 19 4 4 SER H H 8.064 0.002 1 20 4 4 SER HA H 4.267 0.000 1 21 4 4 SER HB2 H 4.068 0.000 2 22 4 4 SER HB3 H 3.998 0.000 2 23 4 4 SER N N 113.287 0.000 1 24 5 5 SER H H 8.006 0.001 1 25 5 5 SER HA H 4.365 0.000 1 26 5 5 SER HB2 H 4.083 0.000 2 27 5 5 SER HB3 H 3.980 0.000 2 28 5 5 SER N N 117.038 0.000 1 29 6 6 LEU H H 8.021 0.002 1 30 6 6 LEU HA H 4.205 0.000 1 31 6 6 LEU HB2 H 1.764 0.000 2 32 6 6 LEU HB3 H 1.764 0.000 2 33 6 6 LEU HG H 1.678 0.000 1 34 6 6 LEU HD1 H 0.953 0.000 2 35 6 6 LEU HD2 H 0.868 0.000 2 36 6 6 LEU N N 123.683 0.000 1 37 7 7 TRP H H 8.315 0.002 1 38 7 7 TRP HA H 4.476 0.000 1 39 7 7 TRP HB2 H 3.394 0.001 2 40 7 7 TRP HB3 H 3.394 0.001 2 41 7 7 TRP HD1 H 7.190 0.000 1 42 7 7 TRP HE1 H 9.731 0.001 1 43 7 7 TRP HE3 H 7.561 0.003 1 44 7 7 TRP HZ2 H 7.446 0.000 1 45 7 7 TRP HZ3 H 7.058 0.001 1 46 7 7 TRP HH2 H 7.187 0.000 1 47 7 7 TRP N N 118.714 0.000 1 48 7 7 TRP NE1 N 126.235 0.000 1 49 8 8 LYS H H 7.794 0.002 1 50 8 8 LYS HA H 3.843 0.000 1 51 8 8 LYS HB2 H 1.973 0.000 2 52 8 8 LYS HB3 H 1.921 0.000 2 53 8 8 LYS HG2 H 1.670 0.000 2 54 8 8 LYS HG3 H 1.410 0.000 2 55 8 8 LYS HD2 H 1.750 0.000 2 56 8 8 LYS HD3 H 1.750 0.000 2 57 8 8 LYS HE2 H 3.023 0.000 2 58 8 8 LYS HE3 H 3.023 0.000 2 59 8 8 LYS N N 116.268 0.000 1 60 9 9 LYS H H 7.608 0.003 1 61 9 9 LYS HA H 4.087 0.001 1 62 9 9 LYS HB2 H 2.005 0.001 2 63 9 9 LYS HB3 H 2.005 0.001 2 64 9 9 LYS HG2 H 1.635 0.000 2 65 9 9 LYS HG3 H 1.450 0.000 2 66 9 9 LYS HD2 H 1.709 0.000 2 67 9 9 LYS HD3 H 1.709 0.000 2 68 9 9 LYS HE2 H 2.976 0.000 2 69 9 9 LYS HE3 H 2.976 0.000 2 70 9 9 LYS N N 118.582 0.000 1 71 10 10 LEU H H 8.454 0.002 1 72 10 10 LEU HA H 4.086 0.000 1 73 10 10 LEU HB2 H 1.795 0.000 2 74 10 10 LEU HB3 H 1.578 0.000 2 75 10 10 LEU HG H 1.791 0.000 1 76 10 10 LEU HD1 H 0.864 0.000 2 77 10 10 LEU HD2 H 0.864 0.000 2 78 10 10 LEU N N 119.263 0.000 1 79 11 11 LYS H H 8.191 0.001 1 80 11 11 LYS HA H 3.789 0.001 1 81 11 11 LYS HB2 H 1.647 0.000 2 82 11 11 LYS HB3 H 1.647 0.000 2 83 11 11 LYS HG2 H 1.302 0.000 2 84 11 11 LYS HG3 H 1.302 0.000 2 85 11 11 LYS HD2 H 1.543 0.000 2 86 11 11 LYS HD3 H 1.543 0.000 2 87 11 11 LYS HE2 H 2.882 0.000 2 88 11 11 LYS HE3 H 2.824 0.000 2 89 11 11 LYS N N 116.765 0.000 1 90 12 12 LYS H H 7.438 0.002 1 91 12 12 LYS HA H 4.065 0.000 1 92 12 12 LYS HB2 H 1.991 0.000 2 93 12 12 LYS HB3 H 1.991 0.000 2 94 12 12 LYS HG2 H 1.569 0.000 2 95 12 12 LYS HG3 H 1.448 0.000 2 96 12 12 LYS HD2 H 1.721 0.000 2 97 12 12 LYS HD3 H 1.721 0.000 2 98 12 12 LYS HE2 H 2.996 0.000 2 99 12 12 LYS HE3 H 2.996 0.000 2 100 12 12 LYS N N 117.444 0.000 1 101 13 13 ILE H H 7.907 0.001 1 102 13 13 ILE HA H 3.793 0.000 1 103 13 13 ILE HB H 2.059 0.000 1 104 13 13 ILE HG12 H 1.770 0.000 2 105 13 13 ILE HG13 H 1.168 0.000 2 106 13 13 ILE HG2 H 0.934 0.000 1 107 13 13 ILE HD1 H 0.871 0.000 1 108 13 13 ILE N N 119.554 0.000 1 109 14 14 ILE H H 8.315 0.001 1 110 14 14 ILE HA H 3.857 0.000 1 111 14 14 ILE HB H 1.911 0.000 1 112 14 14 ILE HG12 H 1.672 0.000 2 113 14 14 ILE HG13 H 1.245 0.000 2 114 14 14 ILE HG2 H 0.955 0.000 1 115 14 14 ILE HD1 H 0.855 0.000 1 116 14 14 ILE N N 119.325 0.000 1 117 15 15 ALA H H 7.818 0.002 1 118 15 15 ALA HA H 4.306 0.000 1 119 15 15 ALA HB H 1.526 0.000 1 120 15 15 ALA N N 120.507 0.000 1 121 16 16 LYS H H 7.597 0.004 1 122 16 16 LYS HA H 4.346 0.001 1 123 16 16 LYS HB2 H 1.956 0.000 2 124 16 16 LYS HB3 H 1.956 0.000 2 125 16 16 LYS HG2 H 1.585 0.000 2 126 16 16 LYS HG3 H 1.485 0.000 2 127 16 16 LYS HD2 H 1.753 0.000 2 128 16 16 LYS HD3 H 1.753 0.000 2 129 16 16 LYS HE2 H 3.075 0.000 2 130 16 16 LYS HE3 H 3.075 0.000 2 131 16 16 LYS N N 118.211 0.000 1 stop_ save_