data_4685 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain 1H chemical shifts for J-atracotoxin-Hv1c ; _BMRB_accession_number 4685 _BMRB_flat_file_name bmr4685.str _Entry_type original _Submission_date 2000-03-10 _Accession_date 2000-03-10 _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 Wang Xiu-hong . . 2 King Glenn F . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 187 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-03-23 original author . stop_ _Original_release_date 2000-03-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Discovery and characterization of a family of insecticidal neurotoxins with a rare vicinal disulfide bridge ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xiu-hong . . 2 Smith Ross . . 3 Connor Mark . . 4 Maciejewski Mark W . 5 Howden Merlin E.H. . 6 Nicholson Graham M . 7 Christie Macdonald J . 8 King Glenn F . 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 bioinsecticide J-atracotoxin toxin 'vicinal disulfide' stop_ save_ ################################## # Molecular system description # ################################## save_system_J-ACTX-Hv1c _Saveframe_category molecular_system _Mol_system_name J-atracotoxin-Hv1c _Abbreviation_common J-ACTX-Hv1c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label J-ACTX-Hv1c $J-ACTX-Hv1c stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'insecticidal neurotoxin' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_J-ACTX-Hv1c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common J-atracotoxin-Hv1c _Abbreviation_common J-ACTX-Hv1c _Molecular_mass 3761 _Mol_thiol_state 'all disulfide bound' _Details ; The molecule contains eight cysteines engaged in four disulfide bridges. ; ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; AICTGADRPCAACCPCCPGT SCKAESNGVSYCRKDEP ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ILE 3 CYS 4 THR 5 GLY 6 ALA 7 ASP 8 ARG 9 PRO 10 CYS 11 ALA 12 ALA 13 CYS 14 CYS 15 PRO 16 CYS 17 CYS 18 PRO 19 GLY 20 THR 21 SER 22 CYS 23 LYS 24 ALA 25 GLU 26 SER 27 ASN 28 GLY 29 VAL 30 SER 31 TYR 32 CYS 33 ARG 34 LYS 35 ASP 36 GLU 37 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-12 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 1DL0 "Solution Structure Of The Insecticidal Neurotoxin J- Atracotoxin-Hv1c" 100.00 37 100.00 100.00 7.90e-16 SP P82228 "RecName: Full=Kappa-hexatoxin-Hv1c; Short=Kappa-HXTX-Hv1c; AltName: Full=Janus-atracotoxin-Hv1c; Short=Janus-AcTx-Hv1c; AltName" 100.00 37 100.00 100.00 7.90e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Secretion $J-ACTX-Hv1c 'Australian funnel-web spider' 6904 Eukaryota Metazoa Hadronyche versuta 'venom gland' 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 $J-ACTX-Hv1c '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 $J-ACTX-Hv1c 1.6 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.0 loop_ _Task 'Spectral acquisition and processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'Resonance assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_ECOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name ECOSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.95 0.1 pH temperature 298 0.5 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_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . $entry_citation $entry_citation 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name J-ACTX-Hv1c _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 ALA HA H 4.14 0.02 1 2 . 1 ALA HB H 1.56 0.02 1 3 . 2 ILE H H 8.45 0.02 1 4 . 2 ILE HA H 4.25 0.02 1 5 . 2 ILE HB H 1.84 0.02 1 6 . 2 ILE HG12 H 1.47 0.02 2 7 . 2 ILE HG13 H 1.20 0.02 2 8 . 2 ILE HG2 H 0.93 0.02 1 9 . 2 ILE HD1 H 0.91 0.02 1 10 . 3 CYS H H 8.20 0.02 1 11 . 3 CYS HA H 4.95 0.02 1 12 . 3 CYS HB2 H 3.16 0.02 1 13 . 3 CYS HB3 H 3.32 0.02 1 14 . 4 THR H H 8.60 0.02 1 15 . 4 THR HA H 5.61 0.02 1 16 . 4 THR HB H 4.04 0.02 1 17 . 4 THR HG2 H 1.38 0.02 1 18 . 5 GLY H H 8.54 0.02 1 19 . 5 GLY HA2 H 3.83 0.02 2 20 . 5 GLY HA3 H 3.66 0.02 2 21 . 6 ALA H H 7.82 0.02 1 22 . 6 ALA HA H 3.73 0.02 1 23 . 6 ALA HB H 1.26 0.02 1 24 . 7 ASP H H 9.46 0.02 1 25 . 7 ASP HA H 4.21 0.02 1 26 . 7 ASP HB2 H 3.06 0.02 1 27 . 7 ASP HB3 H 2.85 0.02 1 28 . 8 ARG H H 7.61 0.02 1 29 . 8 ARG HA H 4.94 0.02 1 30 . 8 ARG HB2 H 1.88 0.02 2 31 . 8 ARG HB3 H 1.81 0.02 2 32 . 8 ARG HG2 H 1.61 0.02 1 33 . 8 ARG HG3 H 1.61 0.02 1 34 . 8 ARG HD2 H 3.20 0.02 1 35 . 8 ARG HD3 H 3.20 0.02 1 36 . 8 ARG HE H 7.24 0.02 1 37 . 9 PRO HA H 4.34 0.02 1 38 . 9 PRO HB2 H 2.09 0.02 1 39 . 9 PRO HB3 H 1.96 0.02 1 40 . 9 PRO HG2 H 1.70 0.02 2 41 . 9 PRO HG3 H 1.68 0.02 2 42 . 9 PRO HD2 H 3.89 0.02 2 43 . 9 PRO HD3 H 3.60 0.02 2 44 . 10 CYS H H 8.03 0.02 1 45 . 10 CYS HA H 4.47 0.02 1 46 . 10 CYS HB2 H 3.24 0.02 1 47 . 10 CYS HB3 H 2.92 0.02 1 48 . 11 ALA H H 8.77 0.02 1 49 . 11 ALA HA H 4.64 0.02 1 50 . 11 ALA HB H 1.49 0.02 1 51 . 12 ALA H H 8.69 0.02 1 52 . 12 ALA HA H 4.79 0.02 1 53 . 12 ALA HB H 1.40 0.02 1 54 . 13 CYS H H 8.50 0.02 1 55 . 13 CYS HA H 4.19 0.02 1 56 . 13 CYS HB2 H 3.68 0.02 1 57 . 13 CYS HB3 H 3.40 0.02 1 58 . 14 CYS H H 7.16 0.02 1 59 . 14 CYS HA H 5.17 0.02 1 60 . 14 CYS HB2 H 3.06 0.02 1 61 . 14 CYS HB3 H 2.96 0.02 1 62 . 15 PRO HA H 4.51 0.02 1 63 . 15 PRO HB2 H 2.43 0.02 1 64 . 15 PRO HB3 H 2.43 0.02 1 65 . 15 PRO HG2 H 2.06 0.02 2 66 . 15 PRO HG3 H 1.94 0.02 2 67 . 15 PRO HD2 H 3.79 0.02 1 68 . 15 PRO HD3 H 3.79 0.02 1 69 . 16 CYS H H 8.99 0.02 1 70 . 16 CYS HA H 5.03 0.02 1 71 . 16 CYS HB2 H 4.14 0.02 1 72 . 16 CYS HB3 H 2.26 0.02 1 73 . 17 CYS H H 9.06 0.02 1 74 . 17 CYS HA H 4.63 0.02 1 75 . 17 CYS HB2 H 3.37 0.02 1 76 . 17 CYS HB3 H 2.48 0.02 1 77 . 18 PRO HA H 4.46 0.02 1 78 . 18 PRO HB2 H 2.39 0.02 1 79 . 18 PRO HB3 H 2.19 0.02 1 80 . 18 PRO HG2 H 2.11 0.02 2 81 . 18 PRO HG3 H 1.88 0.02 2 82 . 18 PRO HD2 H 4.01 0.02 2 83 . 18 PRO HD3 H 3.70 0.02 2 84 . 19 GLY H H 9.02 0.02 1 85 . 19 GLY HA2 H 4.39 0.02 2 86 . 19 GLY HA3 H 3.74 0.02 2 87 . 20 THR H H 8.32 0.02 1 88 . 20 THR HA H 5.13 0.02 1 89 . 20 THR HB H 3.59 0.02 1 90 . 20 THR HG2 H 0.87 0.02 1 91 . 21 SER H H 8.70 0.02 1 92 . 21 SER HA H 4.71 0.02 1 93 . 21 SER HB2 H 3.90 0.02 2 94 . 21 SER HB3 H 3.78 0.02 2 95 . 22 CYS H H 9.09 0.02 1 96 . 22 CYS HA H 4.54 0.02 1 97 . 22 CYS HB2 H 3.25 0.02 1 98 . 22 CYS HB3 H 3.13 0.02 1 99 . 23 LYS H H 9.55 0.02 1 100 . 23 LYS HA H 4.75 0.02 1 101 . 23 LYS HB2 H 1.90 0.02 1 102 . 23 LYS HB3 H 1.90 0.02 1 103 . 23 LYS HG2 H 1.52 0.02 2 104 . 23 LYS HG3 H 1.43 0.02 2 105 . 23 LYS HD2 H 1.74 0.02 2 106 . 23 LYS HD3 H 1.64 0.02 2 107 . 23 LYS HE2 H 2.99 0.02 1 108 . 23 LYS HE3 H 2.99 0.02 1 109 . 24 ALA H H 8.66 0.02 1 110 . 24 ALA HA H 4.68 0.02 1 111 . 24 ALA HB H 1.35 0.02 1 112 . 25 GLU H H 8.52 0.02 1 113 . 25 GLU HA H 4.80 0.02 1 114 . 25 GLU HB2 H 2.38 0.02 2 115 . 25 GLU HB3 H 2.30 0.02 2 116 . 25 GLU HG2 H 2.61 0.02 1 117 . 25 GLU HG3 H 2.61 0.02 1 118 . 26 SER H H 8.82 0.02 1 119 . 26 SER HA H 4.79 0.02 1 120 . 26 SER HB2 H 4.27 0.02 2 121 . 26 SER HB3 H 4.00 0.02 2 122 . 27 ASN H H 8.35 0.02 1 123 . 27 ASN HA H 4.68 0.02 1 124 . 27 ASN HB2 H 3.14 0.02 1 125 . 27 ASN HB3 H 2.92 0.02 1 126 . 27 ASN HD21 H 7.57 0.02 2 127 . 27 ASN HD22 H 6.92 0.02 2 128 . 28 GLY H H 8.24 0.02 1 129 . 28 GLY HA2 H 4.21 0.02 2 130 . 28 GLY HA3 H 3.81 0.02 2 131 . 29 VAL H H 7.56 0.02 1 132 . 29 VAL HA H 4.16 0.02 1 133 . 29 VAL HB H 2.11 0.02 1 134 . 29 VAL HG1 H 0.87 0.02 2 135 . 29 VAL HG2 H 0.69 0.02 2 136 . 30 SER H H 8.04 0.02 1 137 . 30 SER HA H 5.50 0.02 1 138 . 30 SER HB2 H 3.86 0.02 1 139 . 30 SER HB3 H 3.47 0.02 1 140 . 31 TYR H H 8.74 0.02 1 141 . 31 TYR HA H 4.95 0.02 1 142 . 31 TYR HB2 H 2.66 0.02 1 143 . 31 TYR HB3 H 2.49 0.02 1 144 . 31 TYR HD1 H 6.71 0.02 1 145 . 31 TYR HD2 H 6.71 0.02 1 146 . 31 TYR HE1 H 6.71 0.02 1 147 . 31 TYR HE2 H 6.71 0.02 1 148 . 32 CYS H H 8.90 0.02 1 149 . 32 CYS HA H 4.97 0.02 1 150 . 32 CYS HB2 H 3.10 0.02 1 151 . 32 CYS HB3 H 2.83 0.02 1 152 . 33 ARG H H 9.18 0.02 1 153 . 33 ARG HA H 4.93 0.02 1 154 . 33 ARG HB2 H 2.04 0.02 1 155 . 33 ARG HB3 H 2.04 0.02 1 156 . 33 ARG HG2 H 1.87 0.02 1 157 . 33 ARG HG3 H 1.87 0.02 1 158 . 33 ARG HD2 H 3.41 0.02 2 159 . 33 ARG HD3 H 3.09 0.02 2 160 . 33 ARG HE H 7.96 0.02 1 161 . 34 LYS H H 9.20 0.02 1 162 . 34 LYS HA H 4.18 0.02 1 163 . 34 LYS HB2 H 1.82 0.02 1 164 . 34 LYS HB3 H 1.82 0.02 1 165 . 34 LYS HG2 H 1.53 0.02 2 166 . 34 LYS HG3 H 1.47 0.02 2 167 . 34 LYS HD2 H 1.70 0.02 1 168 . 34 LYS HD3 H 1.70 0.02 1 169 . 34 LYS HE2 H 2.99 0.02 1 170 . 34 LYS HE3 H 2.99 0.02 1 171 . 35 ASP H H 8.34 0.02 1 172 . 35 ASP HA H 4.57 0.02 1 173 . 35 ASP HB2 H 2.64 0.02 1 174 . 35 ASP HB3 H 2.42 0.02 1 175 . 36 GLU H H 8.30 0.02 1 176 . 36 GLU HA H 4.69 0.02 1 177 . 36 GLU HB2 H 2.10 0.02 1 178 . 36 GLU HB3 H 1.88 0.02 1 179 . 36 GLU HG2 H 2.35 0.02 1 180 . 36 GLU HG3 H 2.35 0.02 1 181 . 37 PRO HA H 4.21 0.02 1 182 . 37 PRO HB2 H 2.23 0.02 2 183 . 37 PRO HB3 H 2.02 0.02 2 184 . 37 PRO HG2 H 1.96 0.02 2 185 . 37 PRO HG3 H 1.91 0.02 2 186 . 37 PRO HD2 H 3.71 0.02 1 187 . 37 PRO HD3 H 3.71 0.02 1 stop_ save_