data_36068 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Vaccatide: Antifungal Glutamine-rich 8C-Hevein-like Peptide, vH1 ; _BMRB_accession_number 36068 _BMRB_flat_file_name bmr36068.str _Entry_type original _Submission_date 2017-03-28 _Accession_date 2018-01-18 _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 Xiao T. . . 2 Tam J. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-10 original BMRB . stop_ _Original_release_date 2018-01-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Vaccatides: Antifungal Glutamine-Rich Hevein-Like Peptides from Vaccaria hispanica ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28680440 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wong K. H. . 2 Tan W. L. . 3 Kini S. G. . 4 Xiao T. . . 5 Serra A. . . 6 Sze S. K. . 7 Tam J. P. . stop_ _Journal_abbreviation 'Front Plant Sci.' _Journal_name_full 'Frontiers in plant science' _Journal_volume 8 _Journal_issue . _Journal_ISSN 1664-462X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1100 _Page_last 1100 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Vaccatide, vH1' _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 'Vaccatide, vH1' _Molecular_mass 4087.565 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; FQCGRQAGGARCSNGLCCSQ FGYCGSTPPYCGAGQCQSQC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PHE 2 2 GLN 3 3 CYS 4 4 GLY 5 5 ARG 6 6 GLN 7 7 ALA 8 8 GLY 9 9 GLY 10 10 ALA 11 11 ARG 12 12 CYS 13 13 SER 14 14 ASN 15 15 GLY 16 16 LEU 17 17 CYS 18 18 CYS 19 19 SER 20 20 GLN 21 21 PHE 22 22 GLY 23 23 TYR 24 24 CYS 25 25 GLY 26 26 SER 27 27 THR 28 28 PRO 29 29 PRO 30 30 TYR 31 31 CYS 32 32 GLY 33 33 ALA 34 34 GLY 35 35 GLN 36 36 CYS 37 37 GLN 38 38 SER 39 39 GLN 40 40 CYS 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 'Vaccaria hispanica' 39387 Eukaryota Viridiplantae Vaccaria hispanica 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 mM vH1, 55.5 M H2O, 2.92 M [U-100% 2H] D20, 0.1 % TFA, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' TFA 0.1 % 'natural abundance' H2O 95 % 'natural abundance' D20 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _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 'ionic strength' 0 . mM pH 3.5 . 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 H 1 'methyl protons' ppm 0.000 external indirect . . . 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 3.505 0.001 1 2 1 1 PHE HB2 H 2.644 0.002 2 3 1 1 PHE HB3 H 3.198 0.006 2 4 1 1 PHE HD1 H 7.224 0.005 3 5 1 1 PHE HD2 H 7.224 0.005 3 6 2 2 GLN H H 8.535 0.001 1 7 2 2 GLN HA H 4.495 0.003 1 8 2 2 GLN HB2 H 2.129 0.004 2 9 2 2 GLN HB3 H 2.019 0.002 2 10 2 2 GLN HG2 H 2.452 0.002 2 11 2 2 GLN HG3 H 2.452 0.002 2 12 3 3 CYS H H 7.838 0.003 1 13 3 3 CYS HA H 4.823 0.002 1 14 3 3 CYS HB2 H 2.997 0.010 2 15 3 3 CYS HB3 H 2.615 0.012 2 16 4 4 GLY H H 8.255 0.003 1 17 4 4 GLY HA2 H 3.797 0.001 2 18 4 4 GLY HA3 H 3.659 0.005 2 19 5 5 ARG H H 9.105 0.001 1 20 5 5 ARG HA H 3.973 0.001 1 21 5 5 ARG HB2 H 1.776 0.003 2 22 5 5 ARG HB3 H 1.696 0.003 2 23 5 5 ARG HG2 H 1.599 0.002 2 24 5 5 ARG HG3 H 1.429 0.004 2 25 5 5 ARG HD2 H 3.136 0.002 2 26 5 5 ARG HD3 H 3.136 0.002 2 27 5 5 ARG HE H 7.254 0.000 1 28 6 6 GLN H H 9.074 0.003 1 29 6 6 GLN HA H 3.771 0.009 1 30 6 6 GLN HB2 H 1.414 0.004 2 31 6 6 GLN HB3 H 0.904 0.004 2 32 6 6 GLN HG2 H 1.936 0.002 2 33 6 6 GLN HG3 H 1.936 0.002 2 34 6 6 GLN HE21 H 7.627 0.000 2 35 6 6 GLN HE22 H 7.254 0.003 2 36 7 7 ALA H H 7.412 0.005 1 37 7 7 ALA HA H 4.669 0.004 1 38 7 7 ALA HB H 0.897 0.002 1 39 8 8 GLY H H 7.985 0.001 1 40 8 8 GLY HA2 H 3.836 0.001 2 41 8 8 GLY HA3 H 3.836 0.001 2 42 9 9 GLY H H 8.293 0.001 1 43 9 9 GLY HA2 H 4.111 0.004 2 44 9 9 GLY HA3 H 3.300 0.010 2 45 10 10 ALA H H 6.930 0.001 1 46 10 10 ALA HA H 4.155 0.002 1 47 10 10 ALA HB H 1.445 0.001 1 48 11 11 ARG H H 8.548 0.005 1 49 11 11 ARG HA H 4.488 0.001 1 50 11 11 ARG HB2 H 1.906 0.003 2 51 11 11 ARG HB3 H 1.715 0.001 2 52 11 11 ARG HG2 H 1.444 0.000 2 53 11 11 ARG HG3 H 1.638 0.002 2 54 11 11 ARG HD2 H 3.253 0.001 2 55 11 11 ARG HD3 H 3.253 0.001 2 56 12 12 CYS H H 9.565 0.002 1 57 12 12 CYS HA H 4.648 0.000 1 58 12 12 CYS HB2 H 3.049 0.009 2 59 12 12 CYS HB3 H 2.595 0.003 2 60 13 13 SER H H 8.860 0.001 1 61 13 13 SER HA H 4.386 0.000 1 62 13 13 SER HB2 H 3.902 0.001 2 63 13 13 SER HB3 H 3.819 0.003 2 64 14 14 ASN H H 8.582 0.001 1 65 14 14 ASN HA H 4.318 0.003 1 66 14 14 ASN HB2 H 2.839 0.002 2 67 14 14 ASN HB3 H 2.724 0.003 2 68 15 15 GLY H H 8.699 0.001 1 69 15 15 GLY HA2 H 4.137 0.001 2 70 15 15 GLY HA3 H 3.621 0.009 2 71 16 16 LEU H H 7.566 0.002 1 72 16 16 LEU HA H 4.381 0.003 1 73 16 16 LEU HB2 H 1.838 0.002 2 74 16 16 LEU HB3 H 1.315 0.015 2 75 16 16 LEU HG H 1.286 0.003 1 76 16 16 LEU HD1 H 0.760 0.002 2 77 16 16 LEU HD2 H 0.645 0.001 2 78 17 17 CYS H H 8.717 0.006 1 79 17 17 CYS HA H 4.937 0.001 1 80 17 17 CYS HB2 H 4.165 0.009 2 81 17 17 CYS HB3 H 2.505 0.005 2 82 18 18 CYS H H 8.238 0.007 1 83 18 18 CYS HA H 5.266 0.002 1 84 18 18 CYS HB2 H 3.244 0.005 2 85 18 18 CYS HB3 H 2.828 0.008 2 86 19 19 SER H H 10.129 0.002 1 87 19 19 SER HA H 5.302 0.001 1 88 19 19 SER HB2 H 4.580 0.001 2 89 19 19 SER HB3 H 4.404 0.001 2 90 20 20 GLN H H 8.962 0.001 1 91 20 20 GLN HA H 4.094 0.001 1 92 20 20 GLN HB2 H 1.739 0.003 2 93 20 20 GLN HB3 H 1.739 0.003 2 94 20 20 GLN HG2 H 1.900 0.002 2 95 20 20 GLN HG3 H 1.505 0.000 2 96 20 20 GLN HE21 H 6.981 0.000 2 97 20 20 GLN HE22 H 6.834 0.001 2 98 21 21 PHE H H 7.492 0.003 1 99 21 21 PHE HA H 4.699 0.001 1 100 21 21 PHE HB2 H 3.044 0.002 2 101 21 21 PHE HB3 H 3.044 0.002 2 102 21 21 PHE HD1 H 6.493 0.000 3 103 21 21 PHE HD2 H 6.179 0.000 3 104 22 22 GLY H H 7.871 0.002 1 105 22 22 GLY HA2 H 3.963 0.006 2 106 22 22 GLY HA3 H 3.725 0.004 2 107 23 23 TYR H H 7.507 0.007 1 108 23 23 TYR HA H 5.071 0.002 1 109 23 23 TYR HB2 H 2.950 0.002 2 110 23 23 TYR HB3 H 3.562 0.006 2 111 23 23 TYR HD1 H 7.161 0.002 3 112 23 23 TYR HD2 H 6.696 0.007 3 113 24 24 CYS H H 8.681 0.001 1 114 24 24 CYS HA H 5.933 0.001 1 115 24 24 CYS HB2 H 2.840 0.001 2 116 24 24 CYS HB3 H 2.840 0.001 2 117 25 25 GLY H H 9.085 0.002 1 118 25 25 GLY HA2 H 3.675 0.001 2 119 25 25 GLY HA3 H 2.115 0.002 2 120 26 26 SER H H 8.823 0.006 1 121 26 26 SER HA H 5.202 0.004 1 122 26 26 SER HB2 H 4.119 0.004 2 123 26 26 SER HB3 H 3.671 0.005 2 124 27 27 THR H H 7.332 0.002 1 125 27 27 THR HA H 4.805 0.005 1 126 27 27 THR HG2 H 1.356 0.001 1 127 28 28 PRO HA H 4.351 0.001 1 128 28 28 PRO HB2 H 2.233 0.000 2 129 28 28 PRO HB3 H 2.013 0.001 2 130 28 28 PRO HG2 H 1.902 0.001 2 131 28 28 PRO HG3 H 1.902 0.001 2 132 28 28 PRO HD2 H 3.767 0.001 2 133 28 28 PRO HD3 H 3.695 0.003 2 134 29 29 PRO HA H 4.416 0.005 1 135 29 29 PRO HB2 H 2.444 0.001 2 136 29 29 PRO HB3 H 2.266 0.000 2 137 29 29 PRO HG2 H 2.074 0.000 2 138 29 29 PRO HG3 H 2.006 0.000 2 139 29 29 PRO HD2 H 3.999 0.004 2 140 29 29 PRO HD3 H 3.999 0.004 2 141 30 30 TYR H H 8.135 0.008 1 142 30 30 TYR HA H 4.178 0.003 1 143 30 30 TYR HB2 H 2.957 0.003 2 144 30 30 TYR HB3 H 2.906 0.005 2 145 30 30 TYR HD1 H 7.380 0.001 3 146 30 30 TYR HD2 H 7.380 0.001 3 147 31 31 CYS H H 7.404 0.003 1 148 31 31 CYS HA H 4.721 0.006 1 149 31 31 CYS HB2 H 3.304 0.008 2 150 31 31 CYS HB3 H 2.514 0.004 2 151 32 32 GLY H H 9.097 0.001 1 152 32 32 GLY HA2 H 3.980 0.003 2 153 32 32 GLY HA3 H 3.829 0.004 2 154 33 33 ALA H H 8.504 0.001 1 155 33 33 ALA HA H 4.217 0.003 1 156 33 33 ALA HB H 1.409 0.002 1 157 34 34 GLY H H 8.870 0.004 1 158 34 34 GLY HA2 H 4.226 0.002 2 159 34 34 GLY HA3 H 3.744 0.003 2 160 35 35 GLN H H 7.973 0.006 1 161 35 35 GLN HA H 4.365 0.002 1 162 35 35 GLN HB2 H 2.060 0.000 2 163 35 35 GLN HB3 H 1.646 0.002 2 164 35 35 GLN HG2 H 2.377 0.005 2 165 35 35 GLN HG3 H 2.253 0.004 2 166 36 36 CYS H H 7.472 0.001 1 167 36 36 CYS HB2 H 3.432 0.008 2 168 36 36 CYS HB3 H 2.722 0.002 2 169 37 37 GLN H H 9.853 0.006 1 170 37 37 GLN HA H 4.686 0.002 1 171 37 37 GLN HB2 H 2.175 0.001 2 172 37 37 GLN HB3 H 2.080 0.000 2 173 37 37 GLN HG2 H 2.172 0.001 2 174 37 37 GLN HG3 H 2.088 0.002 2 175 37 37 GLN HE21 H 8.046 0.001 2 176 37 37 GLN HE22 H 8.372 0.001 2 177 38 38 SER H H 7.980 0.001 1 178 38 38 SER HA H 4.484 0.000 1 179 38 38 SER HB2 H 4.160 0.004 2 180 38 38 SER HB3 H 3.908 0.007 2 181 39 39 GLN H H 8.909 0.001 1 182 39 39 GLN HA H 3.823 0.001 1 183 39 39 GLN HB2 H 2.260 0.004 2 184 39 39 GLN HB3 H 2.168 0.001 2 185 39 39 GLN HG2 H 2.468 0.009 2 186 39 39 GLN HG3 H 2.403 0.001 2 187 39 39 GLN HE21 H 7.393 0.001 2 188 39 39 GLN HE22 H 7.826 0.000 2 189 40 40 CYS H H 7.845 0.001 1 190 40 40 CYS HA H 4.837 0.003 1 191 40 40 CYS HB2 H 3.576 0.011 2 192 40 40 CYS HB3 H 2.719 0.001 2 stop_ save_