data_34074 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HYL-20 ; _BMRB_accession_number 34074 _BMRB_flat_file_name bmr34074.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" 109 "13C chemical shifts" 50 "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 34075 'HYL-20k 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 'not present' _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 4.014 0.000 2 2 1 1 GLY HA3 H 3.936 0.006 2 3 1 1 GLY C C 171.253 0.000 1 4 1 1 GLY CA C 43.406 0.000 1 5 2 2 ILE H H 8.628 0.002 1 6 2 2 ILE HA H 4.107 0.001 1 7 2 2 ILE HB H 1.894 0.000 1 8 2 2 ILE HG12 H 1.571 0.000 2 9 2 2 ILE HG13 H 1.288 0.001 2 10 2 2 ILE HG2 H 0.983 0.000 1 11 2 2 ILE HD1 H 0.938 0.000 1 12 2 2 ILE C C 176.777 0.000 1 13 2 2 ILE CA C 63.457 0.000 1 14 2 2 ILE CB C 38.583 0.000 1 15 2 2 ILE CG1 C 24.773 0.000 1 16 2 2 ILE CG2 C 16.857 0.000 1 17 2 2 ILE CD1 C 12.608 0.000 1 18 2 2 ILE N N 120.901 0.000 1 19 3 3 LEU H H 8.086 0.003 1 20 3 3 LEU HA H 4.222 0.001 1 21 3 3 LEU HB2 H 1.660 0.000 2 22 3 3 LEU HB3 H 1.537 0.000 2 23 3 3 LEU HG H 1.656 0.000 1 24 3 3 LEU HD1 H 0.964 0.000 2 25 3 3 LEU HD2 H 0.882 0.000 2 26 3 3 LEU CA C 57.566 0.000 1 27 3 3 LEU CB C 41.324 0.015 1 28 3 3 LEU CG C 26.963 0.000 1 29 3 3 LEU N N 120.933 0.000 1 30 4 4 SER H H 8.064 0.002 1 31 4 4 SER HA H 4.267 0.002 1 32 4 4 SER HB2 H 4.075 0.002 2 33 4 4 SER HB3 H 3.999 0.000 2 34 4 4 SER C C 176.766 0.000 1 35 4 4 SER CA C 61.434 0.000 1 36 4 4 SER CB C 62.894 0.000 1 37 4 4 SER N N 113.235 0.000 1 38 5 5 SER H H 8.009 0.003 1 39 5 5 SER HA H 4.367 0.001 1 40 5 5 SER HB2 H 4.085 0.000 2 41 5 5 SER HB3 H 3.988 0.000 2 42 5 5 SER C C 175.945 0.000 1 43 5 5 SER CA C 61.738 0.000 1 44 5 5 SER CB C 62.823 0.000 1 45 5 5 SER N N 117.047 0.000 1 46 6 6 LEU H H 8.030 0.003 1 47 6 6 LEU HA H 4.207 0.002 1 48 6 6 LEU HB2 H 1.778 0.000 2 49 6 6 LEU HB3 H 1.778 0.000 2 50 6 6 LEU HG H 1.690 0.000 1 51 6 6 LEU HD1 H 0.938 0.000 2 52 6 6 LEU HD2 H 0.872 0.000 2 53 6 6 LEU CA C 57.942 0.000 1 54 6 6 LEU CB C 41.896 0.000 1 55 6 6 LEU N N 123.666 0.000 1 56 7 7 TRP H H 8.323 0.003 1 57 7 7 TRP HA H 4.476 0.001 1 58 7 7 TRP HB2 H 3.398 0.002 2 59 7 7 TRP HB3 H 3.398 0.002 2 60 7 7 TRP HD1 H 7.193 0.003 1 61 7 7 TRP HE1 H 9.729 0.004 1 62 7 7 TRP HE3 H 7.557 0.002 1 63 7 7 TRP HZ2 H 7.447 0.001 1 64 7 7 TRP HZ3 H 7.061 0.003 1 65 7 7 TRP HH2 H 7.191 0.000 1 66 7 7 TRP CA C 60.244 0.000 1 67 7 7 TRP CB C 29.145 0.000 1 68 7 7 TRP CG C 111.878 0.000 1 69 7 7 TRP CD1 C 126.129 0.000 1 70 7 7 TRP CD2 C 129.720 0.000 1 71 7 7 TRP CE2 C 129.741 0.000 1 72 7 7 TRP CE3 C 120.742 0.000 1 73 7 7 TRP CZ2 C 114.267 0.000 1 74 7 7 TRP CZ3 C 121.597 0.000 1 75 7 7 TRP CH2 C 124.330 0.000 1 76 7 7 TRP N N 118.743 0.000 1 77 7 7 TRP NE1 N 126.199 0.000 1 78 8 8 LYS H H 7.793 0.002 1 79 8 8 LYS HA H 3.845 0.002 1 80 8 8 LYS HB2 H 1.962 0.000 2 81 8 8 LYS HB3 H 1.921 0.000 2 82 8 8 LYS HG2 H 1.674 0.000 2 83 8 8 LYS HG3 H 1.418 0.000 2 84 8 8 LYS HD2 H 1.753 0.000 2 85 8 8 LYS HD3 H 1.753 0.000 2 86 8 8 LYS HE2 H 3.028 0.000 2 87 8 8 LYS HE3 H 3.028 0.000 2 88 8 8 LYS C C 178.725 0.000 1 89 8 8 LYS CA C 60.047 0.000 1 90 8 8 LYS N N 116.208 0.000 1 91 9 9 LYS H H 7.606 0.003 1 92 9 9 LYS HA H 4.097 0.000 1 93 9 9 LYS HB2 H 2.018 0.000 2 94 9 9 LYS HB3 H 2.018 0.000 2 95 9 9 LYS HG2 H 1.637 0.000 2 96 9 9 LYS HG3 H 1.449 0.000 2 97 9 9 LYS HD2 H 1.694 0.000 2 98 9 9 LYS HD3 H 1.694 0.000 2 99 9 9 LYS CA C 59.233 0.000 1 100 9 9 LYS N N 118.349 0.000 1 101 10 10 LEU H H 8.450 0.002 1 102 10 10 LEU HA H 4.098 0.001 1 103 10 10 LEU HB2 H 1.791 0.000 2 104 10 10 LEU HB3 H 1.580 0.004 2 105 10 10 LEU HG H 1.780 0.000 1 106 10 10 LEU HD1 H 0.870 0.001 2 107 10 10 LEU HD2 H 0.870 0.001 2 108 10 10 LEU CA C 57.794 0.000 1 109 10 10 LEU CB C 41.887 0.000 1 110 10 10 LEU CG C 26.812 0.000 1 111 10 10 LEU CD1 C 22.794 0.000 2 112 10 10 LEU N N 119.189 0.000 1 113 11 11 LYS H H 8.185 0.002 1 114 11 11 LYS HA H 3.793 0.002 1 115 11 11 LYS HB2 H 1.673 0.000 2 116 11 11 LYS HB3 H 1.622 0.000 2 117 11 11 LYS HG2 H 1.313 0.000 2 118 11 11 LYS HG3 H 1.313 0.000 2 119 11 11 LYS HD2 H 1.548 0.000 2 120 11 11 LYS HD3 H 1.548 0.000 2 121 11 11 LYS C C 178.410 0.000 1 122 11 11 LYS CA C 59.470 0.000 1 123 11 11 LYS N N 116.882 0.000 1 124 12 12 LYS H H 7.442 0.003 1 125 12 12 LYS HA H 4.082 0.002 1 126 12 12 LYS HB2 H 1.998 0.000 2 127 12 12 LYS HB3 H 1.998 0.000 2 128 12 12 LYS HG2 H 1.633 0.000 2 129 12 12 LYS HG3 H 1.474 0.000 2 130 12 12 LYS HD2 H 1.733 0.000 2 131 12 12 LYS HD3 H 1.733 0.000 2 132 12 12 LYS C C 178.183 0.000 1 133 12 12 LYS CA C 58.951 0.000 1 134 12 12 LYS N N 117.177 0.000 1 135 13 13 ILE H H 7.815 0.003 1 136 13 13 ILE HA H 3.828 0.002 1 137 13 13 ILE HB H 2.058 0.001 1 138 13 13 ILE HG12 H 1.755 0.000 2 139 13 13 ILE HG13 H 1.178 0.000 2 140 13 13 ILE HG2 H 0.936 0.000 1 141 13 13 ILE HD1 H 0.875 0.000 1 142 13 13 ILE CA C 64.467 0.000 1 143 13 13 ILE CB C 38.517 0.000 1 144 13 13 ILE N N 119.108 0.000 1 145 14 14 ILE H H 8.303 0.002 1 146 14 14 ILE HA H 3.867 0.002 1 147 14 14 ILE HB H 1.901 0.000 1 148 14 14 ILE HG12 H 1.657 0.000 2 149 14 14 ILE HG13 H 1.235 0.000 2 150 14 14 ILE HG2 H 0.953 0.000 1 151 14 14 ILE HD1 H 0.854 0.000 1 152 14 14 ILE C C 177.938 0.000 1 153 14 14 ILE CA C 63.887 0.000 1 154 14 14 ILE CG2 C 16.810 0.000 1 155 14 14 ILE CD1 C 12.585 0.000 1 156 14 14 ILE N N 119.590 0.000 1 157 15 15 ALA H H 7.878 0.004 1 158 15 15 ALA HA H 4.244 0.001 1 159 15 15 ALA HB H 1.508 0.001 1 160 15 15 ALA C C 178.352 0.000 1 161 15 15 ALA CA C 53.639 0.000 1 162 15 15 ALA CB C 18.551 0.000 1 163 15 15 ALA N N 121.727 0.000 1 164 16 16 LYS H H 7.722 0.002 1 165 16 16 LYS HA H 4.233 0.002 1 166 16 16 LYS HB2 H 1.968 0.000 2 167 16 16 LYS HB3 H 1.968 0.000 2 168 16 16 LYS HG2 H 1.600 0.000 2 169 16 16 LYS HG3 H 1.568 0.000 2 170 16 16 LYS HD2 H 1.749 0.000 2 171 16 16 LYS HD3 H 1.749 0.000 2 172 16 16 LYS HE2 H 3.047 0.000 2 173 16 16 LYS HE3 H 3.047 0.000 2 174 16 16 LYS CA C 56.684 0.000 1 175 16 16 LYS N N 117.914 0.000 1 stop_ save_