data_4233 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for Omega-Atracotoxin-Hv1a ; _BMRB_accession_number 4233 _BMRB_flat_file_name bmr4233.str _Entry_type original _Submission_date 1998-09-28 _Accession_date 1998-09-28 _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 Fletcher Jamie I. . 2 O'Donoghue Sean I. . 3 Nilges Michael . . 4 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" 208 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-27 update BMRB 'add relation loop' 2001-01-18 update BMRB "change molecular name to 'Omega-Atracotoxin-Hv1a'" 1998-12-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5702 'H, C and N chemical shifts by a different group' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Fletcher, J. I., Smith, R., O'Donoghue, S. I., Nilges, M., Connor, M., Howden, M. E. H., Christie, M. J., and King, G. F., "The Structure of a Novel Insecticidal Neurotoxin, Omega-Atracotoxin-Hv1, from the Venom of an Australian Funnel Web Spider," Nature Struct. Biol. 4, 559-566 (1997). ; _Citation_title ; The Structure of a Novel Insecticidal Neurotoxin, Omega-Atracotoxin-Hv1a, from the Venom of an Australian Funnel Web Spider ; _Citation_status published _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 Fletcher Jamie I. . 2 Smith Ross . . 3 O'Donoghue Sean I. . 4 Nilges Michael . . 5 Connor Mark . . 6 Howden Merlin E.H. . 7 Christie MacDonald J. . 8 King Glenn F. . stop_ _Journal_abbreviation 'Nature Struct. Biol.' _Journal_name_full 'Nature Structure Biology' _Journal_volume 4 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 559 _Page_last 566 _Year 1997 _Details . loop_ _Keyword atracotoxin actx insecticide 'Hadronyche versuta' 'funnel web' 'ion channels' stop_ save_ ################################## # Molecular system description # ################################## save_system_actx _Saveframe_category molecular_system _Mol_system_name omega-atracotoxin-Hv1a _Abbreviation_common actx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label actx $actx stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'inhibitor of insect voltage-gated calcium channels' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_actx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common omega-atracotoxin-Hv1a _Abbreviation_common actx _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; SPTCIPSGQPCPYNENCCSQ SCTFKENENGNTVKRCD ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 THR 4 CYS 5 ILE 6 PRO 7 SER 8 GLY 9 GLN 10 PRO 11 CYS 12 PRO 13 TYR 14 ASN 15 GLU 16 ASN 17 CYS 18 CYS 19 SER 20 GLN 21 SER 22 CYS 23 THR 24 PHE 25 LYS 26 GLU 27 ASN 28 GLU 29 ASN 30 GLY 31 ASN 32 THR 33 VAL 34 LYS 35 ARG 36 CYS 37 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1AXH "Atracotoxin-Hvi From Hadronyche Versuta (Australian Funnel- Web Spider, Nmr, 20 Structures" 100.00 37 100.00 100.00 1.51e-16 PDB 1HVW "Hairpinless Mutant Of Omega-Atracotoxin-Hv1a" 54.05 25 100.00 100.00 7.84e-04 EMBL CAI79354 "omega atracotoxin [synthetic construct]" 100.00 38 100.00 100.00 1.25e-16 GB ABP63656 "omega-atracotoxin-Ar1d [Atrax robustus]" 100.00 78 100.00 100.00 9.48e-18 GB ABP63658 "omega-atracotoxin-Ar1f [Atrax robustus]" 100.00 78 97.30 97.30 4.91e-17 GB AFN61295 "omega-Hv1a/GNA FP5 insecticidal fusion protein, partial [synthetic construct]" 100.00 149 100.00 100.00 3.65e-17 SP A5A3H3 "RecName: Full=Omega-hexatoxin-Ar1d; Short=Omega-HXTX-Ar1d; AltName: Full=Omega-atracotoxin-Ar1d; Short=Omega-ACTX-Ar1d; Flags: " 100.00 78 100.00 100.00 9.48e-18 SP A5A3H5 "RecName: Full=Omega-hexatoxin-Ar1f; Short=Omega-HXTX-Ar1f; AltName: Full=Omega-atracotoxin-Ar1f; Short=Omega-ACTX-Ar1f; Flags: " 100.00 78 97.30 97.30 4.91e-17 SP P56207 "RecName: Full=Omega-hexatoxin-Hv1a; Short=Omega-HXTX-Hv1a; AltName: Full=Omega-atracotoxin-Hv1a; Short=AcTx-Hv1; Short=Omega-Ac" 100.00 37 100.00 100.00 1.51e-16 SP P81596 "RecName: Full=Omega-hexatoxin-Hv1c; Short=Omega-HXTX-Hv1c; AltName: Full=Omega-atracotoxin-Hv1c; Short=Omega-AcTx-Hv1c" 100.00 37 97.30 97.30 1.14e-15 SP P81598 "RecName: Full=Omega-hexatoxin-Hv1e; Short=Omega-HXTX-Hv1e; AltName: Full=Omega-atracotoxin-Hv1e; Short=Omega-AcTx-Hv1e" 100.00 37 97.30 100.00 3.85e-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 $actx 'Blue Mountains funnel web spider' 6904 eucaryota metazoa Hadronyche versuta venom 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 _Details $actx 'chemically synthesized' . . . . . 'fully biologically active' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $actx 3 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name UXNMR _Version . loop_ _Task 'Spectra processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label $sample_one save_ save_1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label $sample_one save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_one save_ save_ECOSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name ECOSY _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name ECOSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.9 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 TSP H 1 'methyl protons' ppm 0.00 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_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name actx _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 SER HA H 4.0206 .02 1 2 . 1 SER HB2 H 3.0297 .02 2 3 . 1 SER HB3 H 4.0247 .02 2 4 . 2 PRO HA H 4.0265 .02 1 5 . 2 PRO HB2 H 2.0203 .02 2 6 . 2 PRO HB3 H 2.0241 .02 2 7 . 3 THR H H 8.0251 .02 1 8 . 3 THR HA H 4.0242 .02 1 9 . 3 THR HB H 4.0227 .02 1 10 . 3 THR HG2 H 1.0229 .02 1 11 . 4 CYS H H 8.0213 .02 1 12 . 4 CYS HA H 4.0288 .02 1 13 . 4 CYS HB2 H 3.0200 .02 2 14 . 4 CYS HB3 H 3.0221 .02 2 15 . 5 ILE H H 9.0219 .02 1 16 . 5 ILE HA H 4.0243 .02 1 17 . 5 ILE HB H 1.0290 .02 1 18 . 5 ILE HG12 H 1.0278 .02 2 19 . 5 ILE HG13 H 1.0278 .02 2 20 . 5 ILE HG2 H 1.0215 .02 1 21 . 5 ILE HD1 H 0.0299 .02 1 22 . 6 PRO HA H 4.0251 .02 1 23 . 6 PRO HB2 H 2.0243 .02 2 24 . 6 PRO HB3 H 2.0243 .02 2 25 . 6 PRO HG2 H 1.0297 .02 2 26 . 6 PRO HG3 H 2.0205 .02 2 27 . 6 PRO HD2 H 3.0267 .02 2 28 . 6 PRO HD3 H 4.0225 .02 2 29 . 7 SER H H 8.0246 .02 1 30 . 7 SER HA H 3.0248 .02 1 31 . 7 SER HB2 H 3.0268 .02 2 32 . 7 SER HB3 H 3.0268 .02 2 33 . 8 GLY H H 9.0247 .02 1 34 . 8 GLY HA2 H 3.0267 .02 2 35 . 8 GLY HA3 H 4.0241 .02 2 36 . 9 GLN H H 7.0241 .02 1 37 . 9 GLN HA H 4.0278 .02 1 38 . 9 GLN HB2 H 2.0201 .02 2 39 . 9 GLN HB3 H 2.0216 .02 2 40 . 9 GLN HG2 H 2.0224 .02 2 41 . 9 GLN HG3 H 2.0236 .02 2 42 . 9 GLN HE21 H 6.0295 .02 2 43 . 9 GLN HE22 H 7.0268 .02 2 44 . 10 PRO HA H 5.0201 .02 1 45 . 10 PRO HB2 H 1.0283 .02 2 46 . 10 PRO HB3 H 2.0236 .02 2 47 . 10 PRO HG2 H 1.0283 .02 2 48 . 10 PRO HG3 H 2.0217 .02 2 49 . 10 PRO HD2 H 3.0267 .02 2 50 . 10 PRO HD3 H 3.0286 .02 2 51 . 11 CYS H H 7.0277 .02 1 52 . 11 CYS HA H 5.0210 .02 1 53 . 11 CYS HB2 H 2.0271 .02 2 54 . 11 CYS HB3 H 3.0239 .02 2 55 . 12 PRO HA H 4.0244 .02 1 56 . 12 PRO HB2 H 1.0257 .02 2 57 . 12 PRO HB3 H 2.0201 .02 2 58 . 12 PRO HG2 H 1.0286 .02 2 59 . 12 PRO HG3 H 1.0286 .02 2 60 . 12 PRO HD2 H 3.0244 .02 2 61 . 12 PRO HD3 H 3.0272 .02 2 62 . 13 TYR H H 8.0261 .02 1 63 . 13 TYR HA H 4.0276 .02 1 64 . 13 TYR HB2 H 2.0296 .02 2 65 . 13 TYR HB3 H 3.0244 .02 2 66 . 13 TYR HD1 H 7.0216 .02 3 67 . 13 TYR HD2 H 7.0216 .02 3 68 . 13 TYR HE1 H 6.0281 .02 3 69 . 13 TYR HE2 H 6.0281 .02 3 70 . 14 ASN H H 8.0279 .02 1 71 . 14 ASN HA H 4.0212 .02 1 72 . 14 ASN HB2 H 2.0278 .02 2 73 . 14 ASN HB3 H 2.0291 .02 2 74 . 14 ASN HD21 H 6.0293 .02 2 75 . 14 ASN HD22 H 7.0279 .02 2 76 . 15 GLU H H 8.0285 .02 1 77 . 15 GLU HA H 4.0222 .02 1 78 . 15 GLU HB2 H 2.1100 .02 2 79 . 15 GLU HB3 H 2.1100 .02 2 80 . 15 GLU HG2 H 2.0243 .02 2 81 . 15 GLU HG3 H 2.0251 .02 2 82 . 16 ASN H H 7.0262 .02 1 83 . 16 ASN HA H 4.0275 .02 1 84 . 16 ASN HB2 H 2.0248 .02 2 85 . 16 ASN HB3 H 3.0208 .02 2 86 . 16 ASN HD21 H 6.0292 .02 2 87 . 16 ASN HD22 H 7.0254 .02 2 88 . 17 CYS H H 7.0298 .02 1 89 . 17 CYS HA H 5.0205 .02 1 90 . 17 CYS HB2 H 2.0271 .02 2 91 . 17 CYS HB3 H 3.0241 .02 2 92 . 18 CYS H H 9.0275 .02 1 93 . 18 CYS HA H 4.0249 .02 1 94 . 18 CYS HB2 H 2.0298 .02 2 95 . 18 CYS HB3 H 3.0227 .02 2 96 . 19 SER H H 9.0221 .02 1 97 . 19 SER HA H 4.0220 .02 1 98 . 19 SER HB2 H 3.0278 .02 2 99 . 19 SER HB3 H 4.0201 .02 2 100 . 20 GLN H H 7.0274 .02 1 101 . 20 GLN HA H 4.0204 .02 1 102 . 20 GLN HB2 H 2.0232 .02 2 103 . 20 GLN HB3 H 2.0232 .02 2 104 . 20 GLN HG2 H 2.0221 .02 2 105 . 20 GLN HG3 H 2.0232 .02 2 106 . 20 GLN HE21 H 6.0277 .02 2 107 . 20 GLN HE22 H 7.0243 .02 2 108 . 21 SER H H 7.0212 .02 1 109 . 21 SER HA H 4.0249 .02 1 110 . 21 SER HB2 H 3.0240 .02 2 111 . 21 SER HB3 H 3.0271 .02 2 112 . 22 CYS H H 9.0207 .02 1 113 . 22 CYS HA H 4.0295 .02 1 114 . 22 CYS HB2 H 2.0277 .02 2 115 . 22 CYS HB3 H 3.0205 .02 2 116 . 23 THR H H 8.0229 .02 1 117 . 23 THR HA H 4.0273 .02 1 118 . 23 THR HB H 4.0225 .02 1 119 . 23 THR HG2 H 1.0217 .02 1 120 . 24 PHE H H 8.0256 .02 1 121 . 24 PHE HA H 4.0268 .02 1 122 . 24 PHE HB2 H 2.0292 .02 2 123 . 24 PHE HB3 H 2.0292 .02 2 124 . 24 PHE HD1 H 7.0216 .02 3 125 . 24 PHE HD2 H 7.0216 .02 3 126 . 24 PHE HE1 H 7.0232 .02 3 127 . 24 PHE HE2 H 7.0232 .02 3 128 . 25 LYS H H 8.0273 .02 1 129 . 25 LYS HA H 4.0256 .02 1 130 . 25 LYS HB2 H 1.0265 .02 2 131 . 25 LYS HB3 H 1.0284 .02 2 132 . 25 LYS HG2 H 1.0242 .02 2 133 . 25 LYS HG3 H 1.0242 .02 2 134 . 25 LYS HD2 H 1.0265 .02 2 135 . 25 LYS HD3 H 1.0265 .02 2 136 . 25 LYS HE2 H 2.0292 .02 2 137 . 25 LYS HE3 H 2.0292 .02 2 138 . 25 LYS HZ H 7.0238 .02 1 139 . 26 GLU H H 8.0252 .02 1 140 . 26 GLU HA H 4.0254 .02 1 141 . 26 GLU HB2 H 1.0295 .02 2 142 . 26 GLU HB3 H 2.0204 .02 2 143 . 26 GLU HG2 H 2.0235 .02 2 144 . 26 GLU HG3 H 2.0244 .02 2 145 . 27 ASN H H 8.0265 .02 1 146 . 27 ASN HA H 4.0286 .02 1 147 . 27 ASN HB2 H 2.0286 .02 2 148 . 27 ASN HB3 H 3.0203 .02 2 149 . 27 ASN HD21 H 7.0206 .02 2 150 . 27 ASN HD22 H 7.0254 .02 2 151 . 28 GLU H H 8.0268 .02 1 152 . 28 GLU HA H 4.0229 .02 1 153 . 28 GLU HB2 H 2.0202 .02 2 154 . 28 GLU HB3 H 2.0211 .02 2 155 . 28 GLU HG2 H 2.0242 .02 2 156 . 28 GLU HG3 H 2.0242 .02 2 157 . 29 ASN H H 8.0231 .02 1 158 . 29 ASN HA H 4.0268 .02 1 159 . 29 ASN HB2 H 2.0278 .02 2 160 . 29 ASN HB3 H 2.0294 .02 2 161 . 29 ASN HD21 H 6.0290 .02 2 162 . 29 ASN HD22 H 7.0257 .02 2 163 . 30 GLY H H 8.0218 .02 1 164 . 30 GLY HA2 H 3.0281 .02 2 165 . 30 GLY HA3 H 4.0216 .02 2 166 . 31 ASN H H 8.0201 .02 1 167 . 31 ASN HA H 4.0289 .02 1 168 . 31 ASN HB2 H 2.0271 .02 2 169 . 31 ASN HB3 H 2.0279 .02 2 170 . 31 ASN HD21 H 6.0296 .02 2 171 . 31 ASN HD22 H 7.0249 .02 2 172 . 32 THR H H 8.0254 .02 1 173 . 32 THR HA H 4.0265 .02 1 174 . 32 THR HB H 4.0208 .02 1 175 . 32 THR HG2 H 1.0208 .02 1 176 . 33 VAL H H 8.0241 .02 1 177 . 33 VAL HA H 4.0249 .02 1 178 . 33 VAL HB H 2.0211 .02 1 179 . 33 VAL HG1 H 0.0287 .02 2 180 . 33 VAL HG2 H 0.0287 .02 2 181 . 34 LYS H H 8.0240 .02 1 182 . 34 LYS HA H 4.0230 .02 1 183 . 34 LYS HB2 H 1.0248 .02 2 184 . 34 LYS HB3 H 1.0257 .02 2 185 . 34 LYS HG2 H 0.0249 .02 2 186 . 34 LYS HG3 H 0.0270 .02 2 187 . 34 LYS HD2 H 1.0223 .02 2 188 . 34 LYS HD3 H 1.0223 .02 2 189 . 34 LYS HE2 H 2.0246 .02 2 190 . 34 LYS HE3 H 2.0253 .02 2 191 . 34 LYS HZ H 7.0230 .02 1 192 . 35 ARG H H 8.0263 .02 1 193 . 35 ARG HA H 5.0200 .02 1 194 . 35 ARG HB2 H 1.0236 .02 2 195 . 35 ARG HB3 H 1.0245 .02 2 196 . 35 ARG HG2 H 1.0218 .02 2 197 . 35 ARG HG3 H 1.0233 .02 2 198 . 35 ARG HD2 H 2.0294 .02 2 199 . 35 ARG HD3 H 3.0208 .02 2 200 . 35 ARG HE H 7.0237 .02 1 201 . 36 CYS H H 8.0267 .02 1 202 . 36 CYS HA H 5.0226 .02 1 203 . 36 CYS HB2 H 2.0287 .02 2 204 . 36 CYS HB3 H 3.0252 .02 2 205 . 37 ASP H H 9.0226 .02 1 206 . 37 ASP HA H 4.0242 .02 1 207 . 37 ASP HB2 H 2.0250 .02 2 208 . 37 ASP HB3 H 2.0283 .02 2 stop_ save_