data_36041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Highly disulfide-constrained antifeedant jasmintides from Jasminum sambac flowers ; _BMRB_accession_number 36041 _BMRB_flat_file_name bmr36041.str _Entry_type original _Submission_date 2017-01-07 _Accession_date 2017-03-28 _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 Kumari G. . . 2 Wong K. H. . 3 Serra A. . . 4 Shin J. . . 5 Yoon H. S. . 6 Sze S. K. . 7 James P. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 156 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-09 original BMRB . stop_ _Original_release_date 2017-03-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular diversity and function of jasmintides from Jasminum sambac. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29996766 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumari G. . . 2 Wong K. H. . 3 Serra A. . . 4 Shin J. . . 5 Yoon H. S. . 6 Sze S. K. . 7 James P. T. . stop_ _Journal_abbreviation 'BMC Plant Biol.' _Journal_name_full 'BMC plant biology' _Journal_volume 18 _Journal_issue 1 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 144 _Page_last 144 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'jasmintide js3' _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 entity_1 _Molecular_mass 3226.774 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; QLCLLCQTSRDCNYIIWTVC RDGCCNIS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 LEU 3 3 CYS 4 4 LEU 5 5 LEU 6 6 CYS 7 7 GLN 8 8 THR 9 9 SER 10 10 ARG 11 11 ASP 12 12 CYS 13 13 ASN 14 14 TYR 15 15 ILE 16 16 ILE 17 17 TRP 18 18 THR 19 19 VAL 20 20 CYS 21 21 ARG 22 22 ASP 23 23 GLY 24 24 CYS 25 25 CYS 26 26 ASN 27 27 ILE 28 28 SER 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 'Jasminum sambac' 660624 Eukaryota Viridiplantae Jasminum sambac 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 'recombinant technology' . Jasminum sambac . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM Not labled jasmintide js3, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.7 mM Not labeled jasmintide js3, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement '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 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 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' 50 . mM pH 7 . 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 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 TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 GLN HA H 4.216 0.000 . 2 1 1 GLN HB2 H 1.879 0.001 . 3 1 1 GLN HB3 H 1.879 0.001 . 4 1 1 GLN HG2 H 2.292 0.001 . 5 1 1 GLN HG3 H 2.389 0.002 . 6 1 1 GLN H H 7.753 0.000 . 7 2 2 LEU H H 8.122 0.001 . 8 2 2 LEU HA H 4.154 0.001 . 9 2 2 LEU HB2 H 1.350 0.000 . 10 2 2 LEU HB3 H 1.397 0.002 . 11 2 2 LEU HG H 0.867 0.000 . 12 2 2 LEU HD1 H 0.663 0.001 . 13 2 2 LEU HD2 H 0.736 0.002 . 14 3 3 CYS H H 8.246 0.004 . 15 3 3 CYS HA H 4.518 0.003 . 16 3 3 CYS HB2 H 2.985 0.002 . 17 3 3 CYS HB3 H 2.985 0.002 . 18 4 4 LEU H H 8.994 0.001 . 19 4 4 LEU HA H 4.293 0.002 . 20 4 4 LEU HB2 H 1.176 0.004 . 21 4 4 LEU HB3 H 1.335 0.000 . 22 4 4 LEU HG H 1.093 0.001 . 23 4 4 LEU HD1 H -0.072 0.001 . 24 4 4 LEU HD2 H 0.477 0.005 . 25 5 5 LEU H H 7.623 0.001 . 26 5 5 LEU HA H 4.384 0.001 . 27 5 5 LEU HB2 H 1.413 0.003 . 28 5 5 LEU HB3 H 1.586 0.003 . 29 5 5 LEU HD1 H 0.855 0.002 . 30 5 5 LEU HD2 H 0.884 0.002 . 31 6 6 CYS H H 7.923 0.001 . 32 6 6 CYS HA H 4.584 0.001 . 33 6 6 CYS HB2 H 3.116 0.004 . 34 6 6 CYS HB3 H 3.190 0.005 . 35 7 7 GLN H H 9.266 0.002 . 36 7 7 GLN HA H 4.447 0.000 . 37 7 7 GLN HB2 H 2.083 0.002 . 38 7 7 GLN HB3 H 2.083 0.002 . 39 7 7 GLN HG2 H 2.276 0.001 . 40 7 7 GLN HG3 H 2.366 0.001 . 41 7 7 GLN HE21 H 6.758 0.001 . 42 7 7 GLN HE22 H 7.534 0.001 . 43 8 8 THR H H 7.967 0.002 . 44 8 8 THR HA H 4.457 0.001 . 45 8 8 THR HG2 H 1.154 0.000 . 46 9 9 SER H H 9.333 0.001 . 47 9 9 SER HA H 4.260 0.003 . 48 9 9 SER HB2 H 4.000 0.002 . 49 9 9 SER HB3 H 4.000 0.002 . 50 10 10 ARG H H 7.900 0.000 . 51 10 10 ARG HA H 4.027 0.003 . 52 10 10 ARG HB2 H 1.694 0.002 . 53 10 10 ARG HB3 H 1.694 0.002 . 54 10 10 ARG HG2 H 1.581 0.002 . 55 10 10 ARG HG3 H 1.625 0.001 . 56 10 10 ARG HD2 H 3.113 0.000 . 57 10 10 ARG HD3 H 3.113 0.000 . 58 10 10 ARG HE H 7.099 0.002 . 59 11 11 ASP H H 7.572 0.001 . 60 11 11 ASP HA H 4.583 0.001 . 61 11 11 ASP HB2 H 2.827 0.001 . 62 11 11 ASP HB3 H 3.114 0.005 . 63 12 12 CYS H H 7.645 0.004 . 64 12 12 CYS HA H 4.969 0.004 . 65 12 12 CYS HB2 H 2.903 0.002 . 66 12 12 CYS HB3 H 4.114 0.002 . 67 13 13 ASN H H 7.484 0.001 . 68 13 13 ASN HA H 4.586 0.000 . 69 13 13 ASN HB2 H 2.458 0.003 . 70 13 13 ASN HB3 H 2.496 0.000 . 71 13 13 ASN HD21 H 6.594 0.000 . 72 13 13 ASN HD22 H 7.350 0.001 . 73 14 14 TYR H H 7.245 0.003 . 74 14 14 TYR HA H 4.249 0.504 . 75 14 14 TYR HB2 H 2.809 0.002 . 76 14 14 TYR HB3 H 3.355 0.001 . 77 14 14 TYR HD1 H 7.280 0.001 . 78 14 14 TYR HD2 H 7.280 0.001 . 79 14 14 TYR HE1 H 6.987 0.001 . 80 14 14 TYR HE2 H 6.987 0.001 . 81 15 15 ILE H H 8.115 0.001 . 82 15 15 ILE HA H 3.744 0.002 . 83 15 15 ILE HB H 1.729 0.003 . 84 15 15 ILE HG12 H 1.401 0.002 . 85 15 15 ILE HG13 H 1.089 0.001 . 86 15 15 ILE HG2 H 0.765 0.004 . 87 16 16 ILE H H 7.894 0.003 . 88 16 16 ILE HA H 3.677 0.003 . 89 16 16 ILE HB H 0.815 0.000 . 90 16 16 ILE HG12 H 0.629 0.053 . 91 16 16 ILE HG13 H 0.629 0.053 . 92 16 16 ILE HG2 H 0.462 0.001 . 93 16 16 ILE HD1 H 0.081 0.002 . 94 17 17 TRP H H 7.158 0.000 . 95 17 17 TRP HA H 4.444 0.002 . 96 17 17 TRP HB2 H 2.553 0.002 . 97 17 17 TRP HB3 H 2.992 0.000 . 98 17 17 TRP HD1 H 6.943 0.001 . 99 17 17 TRP HE1 H 10.265 0.000 . 100 17 17 TRP HZ2 H 7.382 0.001 . 101 17 17 TRP HZ3 H 7.035 0.002 . 102 17 17 TRP HH2 H 7.150 0.003 . 103 18 18 THR H H 7.237 0.003 . 104 18 18 THR HA H 4.756 0.002 . 105 18 18 THR HB H 4.446 0.000 . 106 18 18 THR HG2 H 1.087 0.000 . 107 19 19 VAL H H 8.589 0.001 . 108 19 19 VAL HA H 4.456 0.002 . 109 19 19 VAL HB H 1.688 0.002 . 110 19 19 VAL HG1 H 0.709 0.001 . 111 19 19 VAL HG2 H 0.791 0.001 . 112 20 20 CYS H H 8.800 0.001 . 113 20 20 CYS HA H 4.608 0.003 . 114 20 20 CYS HB2 H 2.371 0.003 . 115 20 20 CYS HB3 H 2.714 0.002 . 116 21 21 ARG H H 8.543 0.003 . 117 21 21 ARG HA H 4.513 0.002 . 118 21 21 ARG HB2 H 1.596 0.002 . 119 21 21 ARG HB3 H 1.681 0.002 . 120 21 21 ARG HG2 H 1.342 0.001 . 121 21 21 ARG HG3 H 1.511 0.001 . 122 21 21 ARG HD2 H 3.049 0.011 . 123 21 21 ARG HD3 H 3.148 0.007 . 124 21 21 ARG HE H 7.641 0.002 . 125 22 22 ASP H H 9.357 0.001 . 126 22 22 ASP HA H 4.247 0.000 . 127 22 22 ASP HB2 H 2.679 0.001 . 128 22 22 ASP HB3 H 3.029 0.004 . 129 23 23 GLY H H 7.869 0.002 . 130 23 23 GLY HA2 H 3.923 0.000 . 131 23 23 GLY HA3 H 4.050 0.001 . 132 24 24 CYS H H 7.348 0.003 . 133 24 24 CYS HA H 5.319 0.001 . 134 24 24 CYS HB2 H 2.583 0.002 . 135 24 24 CYS HB3 H 3.251 0.001 . 136 25 25 CYS H H 9.490 0.001 . 137 25 25 CYS HA H 4.913 0.000 . 138 25 25 CYS HB2 H 2.615 0.008 . 139 25 25 CYS HB3 H 3.144 0.007 . 140 26 26 ASN H H 10.064 0.002 . 141 26 26 ASN HA H 4.986 0.006 . 142 26 26 ASN HB2 H 2.534 0.003 . 143 26 26 ASN HB3 H 2.889 0.001 . 144 26 26 ASN HD21 H 7.093 0.005 . 145 26 26 ASN HD22 H 7.461 0.001 . 146 27 27 ILE H H 8.913 0.002 . 147 27 27 ILE HA H 4.409 0.001 . 148 27 27 ILE HB H 1.822 0.001 . 149 27 27 ILE HG12 H 1.450 0.007 . 150 27 27 ILE HG13 H 1.038 0.002 . 151 27 27 ILE HG2 H 0.885 0.000 . 152 27 27 ILE HD1 H 0.785 0.000 . 153 28 28 SER H H 7.945 0.003 . 154 28 28 SER HA H 4.136 0.000 . 155 28 28 SER HB2 H 3.755 0.000 . 156 28 28 SER HB3 H 3.848 0.000 . stop_ save_