data_5986 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of paralytic peptide of the wild Silkmoth, Antheraea yamamai ; _BMRB_accession_number 5986 _BMRB_flat_file_name bmr5986.str _Entry_type original _Submission_date 2003-10-28 _Accession_date 2003-10-28 _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 Ying An . . 2 Suzuki Koichi . . 3 Kumaki Yasuhiro . . 4 Demura Makoto . . 5 Nitta Katsutoshi . . 6 Kawaguchi Kyosuke . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-30 original BMRB . stop_ _Original_release_date 2003-10-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of paralytic peptide of the wild Silkmoth, Antheraea yamamai ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ying An . . 2 Suzuki Koichi . . 3 Kumaki Yasuhiro . . 4 Demura Makoto . . 5 Nitta Katsutoshi . . 6 Kawaguchi Kyosuke . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Antheraea yamamai' 'ENF family' 'paralytic peptide' stop_ save_ ################################## # Molecular system description # ################################## save_system_AnyParP _Saveframe_category molecular_system _Mol_system_name 'paralytic peptide of Antheraea yamamai' _Abbreviation_common AnyParP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AnyParP $AnyParP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function TOXIN stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AnyParP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'paralytic peptide of Antheraea yamamai' _Abbreviation_common AnyParP _Molecular_mass 2438 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; ENFAGGCATGFMRTADGRCK PTF ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASN 3 PHE 4 ALA 5 GLY 6 GLY 7 CYS 8 ALA 9 THR 10 GLY 11 PHE 12 MET 13 ARG 14 THR 15 ALA 16 ASP 17 GLY 18 ARG 19 CYS 20 LYS 21 PRO 22 THR 23 PHE stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1V28 'Solution Structure Of Paralytic Peptide Of The Wild Silkmoth, Antheraea Yamamai' 100.00 23 100.00 100.00 9.83e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AnyParP 'Japanese oak silkmoth' 7121 Eukaryota Metazoa Antheraea yamamai 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 $AnyParP 'chemical synthesis' . . . . . 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 $AnyParP 3.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.8 loop_ _Task 'raw spectral data processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Jeol _Model Alpha _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_ECOSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name ECOSY _Sample_label . save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.4 0.2 n/a temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY ECOSY TOCSY NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name AnyParP _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 GLU HA H 3.96 0.02 1 2 . 2 ASN H H 8.87 0.02 1 3 . 2 ASN HA H 4.73 0.02 1 4 . 2 ASN HB2 H 2.68 0.02 2 5 . 2 ASN HB3 H 2.76 0.02 2 6 . 3 PHE H H 8.53 0.02 1 7 . 3 PHE HA H 4.64 0.02 1 8 . 3 PHE HB2 H 3.00 0.02 2 9 . 3 PHE HB3 H 3.16 0.02 2 10 . 3 PHE HD1 H 7.27 0.02 1 11 . 3 PHE HD2 H 7.27 0.02 1 12 . 3 PHE HE1 H 7.35 0.02 1 13 . 3 PHE HE2 H 7.35 0.02 1 14 . 4 ALA H H 8.46 0.02 1 15 . 4 ALA HA H 4.32 0.02 1 16 . 4 ALA HB H 1.38 0.02 1 17 . 5 GLY H H 8.00 0.02 1 18 . 5 GLY HA2 H 3.91 0.02 1 19 . 5 GLY HA3 H 3.91 0.02 1 20 . 6 GLY H H 8.24 0.02 1 21 . 6 GLY HA2 H 3.98 0.02 1 22 . 6 GLY HA3 H 3.98 0.02 1 23 . 7 CYS H H 8.31 0.02 1 24 . 7 CYS HA H 4.78 0.02 1 25 . 7 CYS HB2 H 2.65 0.02 2 26 . 7 CYS HB3 H 3.07 0.02 2 27 . 8 ALA H H 8.55 0.02 1 28 . 8 ALA HA H 4.25 0.02 1 29 . 8 ALA HB H 1.26 0.02 1 30 . 9 THR H H 8.23 0.02 1 31 . 9 THR HA H 4.08 0.02 1 32 . 9 THR HB H 4.06 0.02 1 33 . 9 THR HG2 H 1.28 0.02 1 34 . 10 GLY H H 9.02 0.02 1 35 . 10 GLY HA2 H 3.59 0.02 2 36 . 10 GLY HA3 H 4.26 0.02 2 37 . 11 PHE H H 8.42 0.02 1 38 . 11 PHE HA H 5.13 0.02 1 39 . 11 PHE HB2 H 2.54 0.02 2 40 . 11 PHE HB3 H 3.43 0.02 2 41 . 11 PHE HD1 H 6.85 0.02 1 42 . 11 PHE HD2 H 6.85 0.02 1 43 . 11 PHE HE1 H 7.36 0.02 1 44 . 11 PHE HE2 H 7.36 0.02 1 45 . 12 MET H H 9.42 0.02 1 46 . 12 MET HA H 4.78 0.02 1 47 . 12 MET HB2 H 1.90 0.02 2 48 . 12 MET HB3 H 1.98 0.02 2 49 . 12 MET HG2 H 2.38 0.02 2 50 . 12 MET HG3 H 2.44 0.02 2 51 . 13 ARG H H 8.61 0.02 1 52 . 13 ARG HA H 5.04 0.02 1 53 . 13 ARG HB2 H 1.82 0.02 1 54 . 13 ARG HB3 H 1.82 0.02 1 55 . 13 ARG HG2 H 1.63 0.02 1 56 . 13 ARG HG3 H 1.63 0.02 1 57 . 13 ARG HD2 H 3.09 0.02 1 58 . 13 ARG HD3 H 3.09 0.02 1 59 . 13 ARG HE H 7.12 0.02 1 60 . 14 THR H H 8.98 0.02 1 61 . 14 THR HA H 4.60 0.02 1 62 . 14 THR HB H 4.60 0.02 1 63 . 14 THR HG2 H 1.23 0.02 1 64 . 15 ALA H H 8.93 0.02 1 65 . 15 ALA HA H 4.14 0.02 1 66 . 15 ALA HB H 1.49 0.02 1 67 . 16 ASP H H 8.11 0.02 1 68 . 16 ASP HA H 4.61 0.02 1 69 . 16 ASP HB2 H 2.64 0.02 2 70 . 16 ASP HB3 H 2.99 0.02 2 71 . 17 GLY H H 8.11 0.02 1 72 . 17 GLY HA2 H 3.57 0.02 2 73 . 17 GLY HA3 H 4.18 0.02 2 74 . 18 ARG H H 7.66 0.02 1 75 . 18 ARG HA H 4.49 0.02 1 76 . 18 ARG HB2 H 1.82 0.02 1 77 . 18 ARG HB3 H 1.82 0.02 1 78 . 18 ARG HG2 H 1.52 0.02 1 79 . 18 ARG HG3 H 1.52 0.02 1 80 . 18 ARG HD2 H 3.18 0.02 1 81 . 18 ARG HD3 H 3.18 0.02 1 82 . 18 ARG HE H 7.46 0.02 1 83 . 19 CYS H H 8.57 0.02 1 84 . 19 CYS HA H 5.41 0.02 1 85 . 19 CYS HB2 H 2.77 0.02 1 86 . 19 CYS HB3 H 2.77 0.02 1 87 . 20 LYS H H 9.47 0.02 1 88 . 20 LYS HA H 5.12 0.02 1 89 . 20 LYS HB2 H 1.76 0.02 2 90 . 20 LYS HB3 H 1.87 0.02 2 91 . 20 LYS HG2 H 1.45 0.02 1 92 . 20 LYS HG3 H 1.45 0.02 1 93 . 20 LYS HD2 H 2.10 0.02 1 94 . 20 LYS HD3 H 2.10 0.02 1 95 . 20 LYS HE2 H 2.99 0.02 1 96 . 20 LYS HE3 H 2.99 0.02 1 97 . 20 LYS HZ H 7.62 0.02 1 98 . 21 PRO HA H 3.94 0.02 1 99 . 21 PRO HB2 H 1.84 0.02 2 100 . 21 PRO HB3 H 2.01 0.02 2 101 . 21 PRO HG2 H 1.55 0.02 2 102 . 21 PRO HG3 H 1.68 0.02 2 103 . 21 PRO HD2 H 3.71 0.02 2 104 . 21 PRO HD3 H 3.88 0.02 2 105 . 22 THR H H 7.95 0.02 1 106 . 22 THR HA H 4.08 0.02 1 107 . 22 THR HB H 4.06 0.02 1 108 . 22 THR HG2 H 0.99 0.02 1 109 . 23 PHE H H 7.38 0.02 1 110 . 23 PHE HA H 4.43 0.02 1 111 . 23 PHE HB2 H 2.98 0.02 2 112 . 23 PHE HB3 H 3.06 0.02 2 stop_ save_