data_30775 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of neuroVAL, a derived peptide from wasp ; _BMRB_accession_number 30775 _BMRB_flat_file_name bmr30775.str _Entry_type original _Submission_date 2020-07-20 _Accession_date 2020-07-20 _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 Muller J. A.I. . 2 Craik D. J. . 3 Koehbach J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 67 "13C chemical shifts" 41 "15N chemical shifts" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-14 original BMRB . stop_ _Original_release_date 2020-08-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Antimicrobial and anticancer properties of synthetic peptides derived from the wasp Parachartergus fraternus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33244888 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muller Jessica . . 2 Lawrence Nicole . . 3 Chan 'Lai Yue' Y. . 4 Harvey Peta J. . 5 Elliott Alysha G. . 6 Blaskovich Mark . . 7 Goncalves Jacqueline C. . 8 Galante Priscilla . . 9 Mortari Marcia R. . 10 Toffoli-Kadri Monica C. . 11 Koehbach Johannes . . 12 Craik David . . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume . _Journal_issue . _Journal_ISSN 1439-7633 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'neuroVAL derived peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 1535.853 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; IFWLFRGKADVALX ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 PHE 3 TRP 4 LEU 5 PHE 6 ARG 7 GLY 8 LYS 9 ALA 10 ASP 11 VAL 12 ALA 13 LEU 14 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 'Parachartergus fraternus' 91406 Eukaryota Metazoa Parachartergus fraternus 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 '1.0 mM peptide, 70% H20/30% TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' 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 refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _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 3.9 . 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 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.00 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 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 NOESY' '2D 1H-1H 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 unit_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 ILE HA H 3.671 0.000 1 2 1 1 ILE HB H 1.827 0.003 1 3 1 1 ILE HG12 H 1.406 0.007 2 4 1 1 ILE HG13 H 1.127 0.001 2 5 1 1 ILE HG2 H 0.803 0.004 . 6 1 1 ILE HD1 H 0.871 0.002 . 7 1 1 ILE CA C 63.214 0.000 1 8 1 1 ILE CB C 42.049 0.000 1 9 1 1 ILE CG1 C 29.471 0.014 1 10 1 1 ILE CG2 C 18.973 0.000 1 11 1 1 ILE CD1 C 15.600 0.000 1 12 2 2 PHE HA H 4.691 0.000 1 13 2 2 PHE HB2 H 3.091 0.004 2 14 2 2 PHE HB3 H 3.028 0.003 2 15 2 2 PHE CA C 60.549 0.000 1 16 2 2 PHE CB C 42.263 0.005 1 17 3 3 TRP H H 7.705 0.001 1 18 3 3 TRP HA H 4.520 0.004 1 19 3 3 TRP HB2 H 3.152 0.003 2 20 3 3 TRP HB3 H 3.152 0.003 2 21 3 3 TRP CA C 60.397 0.000 1 22 3 3 TRP CB C 32.129 0.000 1 23 3 3 TRP N N 123.318 0.000 1 24 3 3 TRP NE1 N 128.394 0.000 1 25 4 4 LEU H H 6.973 0.001 1 26 4 4 LEU HA H 4.062 0.003 1 27 4 4 LEU HB2 H 1.206 0.011 2 28 4 4 LEU HB3 H 1.109 0.003 2 29 4 4 LEU HG H 1.190 0.013 1 30 4 4 LEU HD1 H 0.793 0.003 . 31 4 4 LEU HD2 H 0.718 0.004 . 32 4 4 LEU CA C 58.371 0.000 1 33 4 4 LEU CB C 45.252 0.006 1 34 4 4 LEU CG C 29.375 0.000 1 35 4 4 LEU CD1 C 26.698 0.000 2 36 4 4 LEU CD2 C 26.072 0.000 2 37 4 4 LEU N N 121.833 0.000 1 38 5 5 PHE H H 7.566 0.001 1 39 5 5 PHE HA H 4.600 0.005 1 40 5 5 PHE HB2 H 3.211 0.006 2 41 5 5 PHE HB3 H 2.968 0.003 2 42 5 5 PHE CA C 60.069 0.000 1 43 5 5 PHE CB C 41.825 0.016 1 44 5 5 PHE N N 117.929 0.000 1 45 6 6 ARG H H 7.998 0.002 1 46 6 6 ARG HA H 4.268 0.003 1 47 6 6 ARG HB2 H 1.895 0.004 2 48 6 6 ARG HB3 H 1.754 0.004 2 49 6 6 ARG HG2 H 1.605 0.003 2 50 6 6 ARG HG3 H 1.605 0.003 2 51 6 6 ARG HD2 H 3.149 0.003 2 52 6 6 ARG HD3 H 3.149 0.003 2 53 6 6 ARG CA C 59.213 0.000 1 54 6 6 ARG CB C 33.290 0.006 1 55 6 6 ARG CG C 29.689 0.000 1 56 6 6 ARG CD C 46.016 0.000 1 57 6 6 ARG N N 121.321 0.000 1 58 7 7 GLY H H 7.955 0.001 1 59 7 7 GLY HA2 H 3.970 0.004 2 60 7 7 GLY HA3 H 3.903 0.005 2 61 7 7 GLY CA C 48.019 0.012 1 62 7 7 GLY N N 108.423 0.000 1 63 8 8 LYS H H 8.030 0.001 1 64 8 8 LYS HA H 4.349 0.005 1 65 8 8 LYS HB2 H 1.907 0.002 2 66 8 8 LYS HB3 H 1.801 0.002 2 67 8 8 LYS HG2 H 1.476 0.003 2 68 8 8 LYS HG3 H 1.476 0.003 2 69 8 8 LYS HD2 H 1.713 0.009 2 70 8 8 LYS HD3 H 1.713 0.009 2 71 8 8 LYS HE2 H 3.013 0.006 2 72 8 8 LYS HE3 H 3.013 0.006 2 73 8 8 LYS CA C 59.324 0.000 1 74 8 8 LYS CB C 35.940 0.010 1 75 8 8 LYS CG C 27.395 0.000 1 76 8 8 LYS CD C 31.795 0.000 1 77 8 8 LYS CE C 44.839 0.000 1 78 8 8 LYS N N 120.272 0.000 1 79 9 9 ALA H H 8.210 0.001 1 80 9 9 ALA HA H 4.323 0.010 1 81 9 9 ALA HB H 1.398 0.004 . 82 9 9 ALA CA C 55.583 0.000 1 83 9 9 ALA CB C 21.608 0.000 1 84 9 9 ALA N N 123.485 0.000 1 85 10 10 ASP H H 8.154 0.001 1 86 10 10 ASP HA H 4.622 0.005 1 87 10 10 ASP HB2 H 2.726 0.023 2 88 10 10 ASP HB3 H 2.702 0.003 2 89 10 10 ASP CA C 57.191 0.000 1 90 10 10 ASP CB C 43.312 0.002 1 91 10 10 ASP N N 118.008 0.000 1 92 11 11 VAL H H 7.793 0.001 1 93 11 11 VAL HA H 4.072 0.003 1 94 11 11 VAL HB H 2.140 0.003 1 95 11 11 VAL HG1 H 0.962 0.002 . 96 11 11 VAL HG2 H 0.962 0.002 . 97 11 11 VAL CA C 65.571 0.000 1 98 11 11 VAL CB C 35.421 0.000 1 99 11 11 VAL CG1 C 23.521 0.000 2 100 11 11 VAL CG2 C 23.521 0.000 2 101 11 11 VAL N N 118.837 0.000 1 102 12 12 ALA H H 8.113 0.002 1 103 12 12 ALA HA H 4.324 0.004 1 104 12 12 ALA HB H 1.401 0.003 . 105 12 12 ALA CA C 55.583 0.000 1 106 12 12 ALA CB C 21.608 0.000 1 107 12 12 ALA N N 125.138 0.000 1 108 13 13 LEU H H 7.825 0.001 1 109 13 13 LEU HA H 4.322 0.005 1 110 13 13 LEU HB2 H 1.703 0.005 2 111 13 13 LEU HB3 H 1.628 0.003 2 112 13 13 LEU HG H 1.695 0.010 1 113 13 13 LEU HD1 H 0.888 0.003 . 114 13 13 LEU HD2 H 0.888 0.003 . 115 13 13 LEU CA C 57.691 0.000 1 116 13 13 LEU CB C 45.368 0.005 1 117 13 13 LEU CG C 29.732 0.000 1 118 13 13 LEU CD1 C 25.505 0.000 2 119 13 13 LEU CD2 C 25.505 0.000 2 120 13 13 LEU N N 119.912 0.000 1 stop_ save_