data_6525 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H Chemical Shift Assignments for Mungbean Defensin, VrD1 ; _BMRB_accession_number 6525 _BMRB_flat_file_name bmr6525.str _Entry_type original _Submission_date 2005-02-28 _Accession_date 2005-02-28 _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 Liu Yaw-Jen . . 2 Lyu Ping-Chiang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-09 update BMRB 'complete entry citation' 2006-04-24 original author 'original release' stop_ _Original_release_date 2005-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the plant defensin VrD1 from mung bean and its possible role in insecticidal activity against bruchids ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16544327 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Yaw-Jen . . 2 Cheng Chao-Sheng . . 3 Lai Szu-Ming . . 4 Hsu Ming-Pin . . 5 Chen Ching-San . . 6 Lyu Ping-Chiang . . stop_ _Journal_abbreviation Proteins _Journal_volume 63 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 777 _Page_last 786 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mungbean Defensin, VrD1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mungbean Defensin, VrD1' $Mungbean_defensin_VrD1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'antifungal and insecticidal activities' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Mungbean_defensin_VrD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Mungbean defensin, VrD1' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; RTCMIKKEGWGKCLIDTTCA HSCKNRGYIGGNCKGMTRTC YCLVNC ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 THR 3 CYS 4 MET 5 ILE 6 LYS 7 LYS 8 GLU 9 GLY 10 TRP 11 GLY 12 LYS 13 CYS 14 LEU 15 ILE 16 ASP 17 THR 18 THR 19 CYS 20 ALA 21 HIS 22 SER 23 CYS 24 LYS 25 ASN 26 ARG 27 GLY 28 TYR 29 ILE 30 GLY 31 GLY 32 ASN 33 CYS 34 LYS 35 GLY 36 MET 37 THR 38 ARG 39 THR 40 CYS 41 TYR 42 CYS 43 LEU 44 VAL 45 ASN 46 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 $Mungbean_defensin_VrD1 'Mung bean' 157791 Eukaryota Viridiplantae Vigna radiata 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 $Mungbean_defensin_VrD1 'Purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mungbean_defensin_VrD1 2.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_Xwin-nmr _Saveframe_category software _Name Xwin-nmr _Version 2.1 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 pH temperature 288 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 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_Mungbean_Defensin_VrD1_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY TOCSY NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Mungbean Defensin, VrD1' _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 ARG HA H 4.618 0.004 1 2 1 1 ARG HB2 H 1.966 0.004 1 3 1 1 ARG HB3 H 2.036 0.004 1 4 1 1 ARG HG2 H 1.754 0.004 1 5 1 1 ARG HG3 H 1.715 0.004 1 6 1 1 ARG HD2 H 3.243 0.004 1 7 1 1 ARG HD3 H 3.243 0.004 1 8 1 1 ARG HE H 7.19 0.004 1 9 2 2 THR H H 8.717 0.004 1 10 2 2 THR HA H 5.202 0.004 1 11 2 2 THR HB H 4.043 0.004 1 12 2 2 THR HG2 H 1.167 0.004 1 13 3 3 CYS H H 9.311 0.004 1 14 3 3 CYS HA H 5.045 0.004 1 15 3 3 CYS HB2 H 2.882 0.004 1 16 3 3 CYS HB3 H 2.793 0.004 1 17 4 4 MET H H 8.629 0.004 1 18 4 4 MET HA H 5.404 0.004 1 19 4 4 MET HB2 H 2.006 0.004 1 20 4 4 MET HB3 H 1.863 0.004 1 21 4 4 MET HG2 H 2.332 0.004 1 22 4 4 MET HG3 H 2.496 0.004 1 23 5 5 ILE H H 9.463 0.004 1 24 5 5 ILE HA H 4.408 0.004 1 25 5 5 ILE HB H 1.497 0.004 1 26 5 5 ILE HG12 H 1.283 0.004 1 27 5 5 ILE HG13 H 1.115 0.004 1 28 5 5 ILE HG2 H 0.6843 0.004 1 29 6 6 LYS H H 8.559 0.004 1 30 6 6 LYS HA H 2.832 0.004 1 31 6 6 LYS HB2 H 1.54 0.004 1 32 6 6 LYS HB3 H 1.293 0.004 1 33 6 6 LYS HG2 H 0.5723 0.004 4 34 6 6 LYS HG3 H 0.5723 0.004 4 35 6 6 LYS HD2 H 0.9424 0.004 4 36 6 6 LYS HD3 H 0.9424 0.004 4 37 7 7 LYS H H 8.007 0.004 1 38 7 7 LYS HA H 4.324 0.004 1 39 7 7 LYS HB2 H 0.8981 0.004 1 40 7 7 LYS HB3 H 0.8981 0.004 1 41 7 7 LYS HG2 H -0.1806 0.004 4 42 7 7 LYS HG3 H -0.1806 0.004 4 43 7 7 LYS HD2 H 0.515 0.004 4 44 7 7 LYS HD3 H 0.515 0.004 4 45 8 8 GLU H H 8.72 0.004 1 46 8 8 GLU HA H 4.006 0.004 1 47 8 8 GLU HB2 H 1.922 0.004 1 48 8 8 GLU HB3 H 1.922 0.004 1 49 8 8 GLU HG2 H 2.236 0.004 1 50 8 8 GLU HG3 H 2.236 0.004 1 51 9 9 GLY H H 9.008 0.004 1 52 9 9 GLY HA2 H 3.932 0.004 1 53 9 9 GLY HA3 H 4.087 0.004 1 54 10 10 TRP H H 7.461 0.004 1 55 10 10 TRP HA H 4.955 0.004 1 56 10 10 TRP HB2 H 3.251 0.004 1 57 10 10 TRP HB3 H 3.502 0.004 1 58 10 10 TRP HD1 H 6.926 0.004 1 59 10 10 TRP HE1 H 10.23 0.004 1 60 10 10 TRP HE3 H 7.457 0.004 1 61 10 10 TRP HZ2 H 7.507 0.004 1 62 10 10 TRP HZ3 H 7.346 0.004 1 63 10 10 TRP HH2 H 6.991 0.004 1 64 11 11 GLY H H 7.924 0.004 1 65 11 11 GLY HA2 H 3.925 0.004 1 66 11 11 GLY HA3 H 4.312 0.004 1 67 12 12 LYS H H 8.67 0.004 1 68 12 12 LYS HA H 4.375 0.004 1 69 12 12 LYS HB2 H 1.484 0.004 1 70 12 12 LYS HB3 H 1.735 0.004 1 71 12 12 LYS HG2 H 1.572 0.004 4 72 12 12 LYS HG3 H 1.572 0.004 4 73 12 12 LYS HD2 H 1.434 0.004 4 74 12 12 LYS HD3 H 1.434 0.004 4 75 13 13 CYS H H 8.311 0.004 1 76 13 13 CYS HA H 4.678 0.004 1 77 13 13 CYS HB2 H 2.992 0.004 1 78 13 13 CYS HB3 H 2.54 0.004 1 79 14 14 LEU H H 9.054 0.004 1 80 14 14 LEU HA H 4.536 0.004 1 81 14 14 LEU HB2 H 1.777 0.004 1 82 14 14 LEU HB3 H 1.666 0.004 1 83 14 14 LEU HG H 1.626 0.004 1 84 14 14 LEU HD1 H 0.8879 0.004 1 85 14 14 LEU HD2 H 0.9581 0.004 1 86 15 15 ILE H H 7.956 0.004 1 87 15 15 ILE HA H 4.529 0.004 1 88 15 15 ILE HB H 2.074 0.004 1 89 15 15 ILE HG12 H 1.534 0.004 1 90 15 15 ILE HG13 H 1.223 0.004 1 91 15 15 ILE HG2 H 1.068 0.004 1 92 15 15 ILE HD1 H 0.9123 0.004 1 93 16 16 ASP H H 9.017 0.004 1 94 16 16 ASP HA H 4.912 0.004 9 95 16 16 ASP HB2 H 2.802 0.004 1 96 16 16 ASP HB3 H 2.908 0.004 1 97 17 17 THR H H 8.062 0.004 1 98 17 17 THR HA H 4.083 0.004 1 99 17 17 THR HB H 4.162 0.004 1 100 17 17 THR HG2 H 1.313 0.004 1 101 18 18 THR H H 7.316 0.004 1 102 18 18 THR HA H 4.162 0.004 1 103 18 18 THR HB H 4.406 0.004 1 104 18 18 THR HG2 H 1.333 0.004 1 105 19 19 CYS H H 7.057 0.004 1 106 19 19 CYS HA H 4.706 0.004 1 107 19 19 CYS HB2 H 3.595 0.004 1 108 19 19 CYS HB3 H 2.753 0.004 1 109 20 20 ALA H H 8.868 0.004 1 110 20 20 ALA HA H 3.646 0.004 1 111 20 20 ALA HB H 1.627 0.004 1 112 21 21 HIS H H 8.292 0.004 1 113 21 21 HIS HA H 4.35 0.004 1 114 21 21 HIS HB2 H 3.39 0.004 1 115 21 21 HIS HB3 H 3.428 0.004 1 116 21 21 HIS HD2 H 7.314 0.004 1 117 21 21 HIS HE1 H 8.517 0.004 1 118 22 22 SER H H 8.435 0.004 1 119 22 22 SER HA H 4.061 0.004 1 120 22 22 SER HB2 H 3.325 0.004 1 121 22 22 SER HB3 H 3.325 0.004 1 122 23 23 CYS H H 9.088 0.004 1 123 23 23 CYS HA H 4.681 0.004 1 124 23 23 CYS HB2 H 2.97 0.004 1 125 23 23 CYS HB3 H 2.884 0.004 1 126 24 24 LYS H H 8.844 0.004 1 127 24 24 LYS HA H 4.493 0.004 1 128 24 24 LYS HB2 H 1.963 0.004 1 129 24 24 LYS HB3 H 1.872 0.004 1 130 25 25 ASN H H 8.295 0.004 1 131 25 25 ASN HA H 4.538 0.004 1 132 25 25 ASN HB2 H 2.874 0.004 1 133 25 25 ASN HB3 H 2.874 0.004 1 134 25 25 ASN HD21 H 7.578 0.004 1 135 25 25 ASN HD22 H 6.689 0.004 1 136 26 26 ARG H H 7.442 0.004 1 137 26 26 ARG HA H 4.533 0.004 1 138 26 26 ARG HB2 H 2.406 0.004 1 139 26 26 ARG HB3 H 2.015 0.004 1 140 26 26 ARG HG2 H 1.937 0.004 1 141 26 26 ARG HG3 H 1.937 0.004 1 142 26 26 ARG HD2 H 3.25 0.004 1 143 26 26 ARG HD3 H 3.25 0.004 1 144 26 26 ARG HE H 7.413 0.004 1 145 27 27 GLY H H 7.846 0.004 1 146 27 27 GLY HA2 H 3.754 0.004 1 147 27 27 GLY HA3 H 4.154 0.004 1 148 28 28 TYR H H 7.793 0.004 1 149 28 28 TYR HA H 5.03 0.004 1 150 28 28 TYR HB2 H 3.96 0.004 1 151 28 28 TYR HB3 H 2.618 0.004 1 152 28 28 TYR HD1 H 7.459 0.004 1 153 28 28 TYR HD2 H 7.459 0.004 1 154 28 28 TYR HE1 H 6.775 0.004 1 155 28 28 TYR HE2 H 6.775 0.004 1 156 29 29 ILE H H 8.327 0.004 1 157 29 29 ILE HA H 4.147 0.004 1 158 29 29 ILE HB H 1.847 0.004 1 159 29 29 ILE HG12 H 1.516 0.004 1 160 29 29 ILE HG13 H 1.144 0.004 1 161 29 29 ILE HG2 H 0.9784 0.004 1 162 29 29 ILE HD1 H 0.8174 0.004 1 163 30 30 GLY H H 7.403 0.004 1 164 30 30 GLY HA2 H 4.418 0.004 1 165 30 30 GLY HA3 H 3.859 0.004 1 166 31 31 GLY H H 8.661 0.004 1 167 31 31 GLY HA2 H 4.63 0.004 1 168 31 31 GLY HA3 H 4.63 0.004 1 169 32 32 ASN H H 8.88 0.004 1 170 32 32 ASN HA H 4.673 0.004 1 171 32 32 ASN HB2 H 2.565 0.004 1 172 32 32 ASN HB3 H 2.897 0.004 1 173 32 32 ASN HD21 H 7.263 0.004 1 174 32 32 ASN HD22 H 6.576 0.004 1 175 33 33 CYS H H 9.12 0.004 1 176 33 33 CYS HA H 5.393 0.004 1 177 33 33 CYS HB2 H 2.88 0.004 1 178 33 33 CYS HB3 H 2.922 0.004 1 179 34 34 LYS H H 8.798 0.004 1 180 34 34 LYS HA H 4.44 0.004 1 181 34 34 LYS HB2 H 1.72 0.004 1 182 34 34 LYS HB3 H 1.43 0.004 1 183 34 34 LYS HG2 H 1.141 0.004 4 184 34 34 LYS HG3 H 1.141 0.004 4 185 34 34 LYS HD2 H 1.08 0.004 4 186 34 34 LYS HD3 H 1.08 0.004 4 187 35 35 GLY H H 8.797 0.004 1 188 35 35 GLY HA2 H 4.252 0.004 1 189 35 35 GLY HA3 H 3.866 0.004 1 190 36 36 MET H H 8.94 0.004 1 191 36 36 MET HA H 4.508 0.004 1 192 36 36 MET HB2 H 2.094 0.004 1 193 36 36 MET HB3 H 2.214 0.004 1 194 36 36 MET HG2 H 2.607 0.004 1 195 36 36 MET HG3 H 2.697 0.004 1 196 37 37 THR H H 8.098 0.004 1 197 37 37 THR HA H 4.275 0.004 1 198 37 37 THR HB H 4.384 0.004 9 199 37 37 THR HG2 H 1.286 0.004 1 200 38 38 ARG H H 8.705 0.004 1 201 38 38 ARG HA H 3.978 0.004 1 202 38 38 ARG HB2 H 2.163 0.004 1 203 38 38 ARG HB3 H 1.965 0.004 1 204 38 38 ARG HG2 H 1.721 0.004 1 205 38 38 ARG HG3 H 1.721 0.004 1 206 38 38 ARG HD2 H 3.225 0.004 1 207 38 38 ARG HD3 H 3.225 0.004 1 208 38 38 ARG HE H 3.892 0.004 1 209 39 39 THR H H 8.41 0.004 1 210 39 39 THR HA H 4.625 0.004 1 211 39 39 THR HB H 4.009 0.004 1 212 39 39 THR HG2 H 0.961 0.004 1 213 40 40 CYS H H 9.478 0.004 1 214 40 40 CYS HA H 4.982 0.004 1 215 40 40 CYS HB2 H 2.6 0.004 1 216 40 40 CYS HB3 H 3.265 0.004 1 217 41 41 TYR H H 8.725 0.004 1 218 41 41 TYR HA H 5.006 0.004 1 219 41 41 TYR HB2 H 2.941 0.004 1 220 41 41 TYR HB3 H 2.357 0.004 1 221 41 41 TYR HD1 H 6.994 0.004 1 222 41 41 TYR HD2 H 6.994 0.004 1 223 41 41 TYR HE1 H 6.717 0.004 1 224 41 41 TYR HE2 H 6.717 0.004 1 225 42 42 CYS H H 8.574 0.004 1 226 42 42 CYS HA H 5.589 0.004 1 227 42 42 CYS HB2 H 2.601 0.004 1 228 42 42 CYS HB3 H 1.356 0.004 1 229 43 43 LEU H H 8.246 0.004 1 230 43 43 LEU HA H 5.118 0.004 1 231 43 43 LEU HB2 H 1.318 0.004 1 232 43 43 LEU HB3 H 1.318 0.004 1 233 43 43 LEU HG H 1.397 0.004 1 234 43 43 LEU HD1 H 0.803 0.004 4 235 44 44 VAL H H 8.855 0.004 1 236 44 44 VAL HA H 4.84 0.004 1 237 44 44 VAL HB H 2.151 0.004 1 238 44 44 VAL HG1 H 0.902 0.004 1 239 44 44 VAL HG2 H 1.006 0.004 1 240 45 45 ASN H H 8.914 0.004 1 241 45 45 ASN HA H 5.121 0.004 1 242 45 45 ASN HB2 H 2.738 0.004 1 243 45 45 ASN HB3 H 2.878 0.004 1 244 45 45 ASN HD21 H 7.692 0.004 1 245 45 45 ASN HD22 H 7.053 0.004 1 246 46 46 CYS H H 8.509 0.004 1 247 46 46 CYS HA H 4.651 0.004 1 248 46 46 CYS HB2 H 3.186 0.004 1 249 46 46 CYS HB3 H 3.315 0.004 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 33,34,35,36 41,42,43,44 71,72,73,74 183,184,185,186 234 stop_ save_