data_4234 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for Delta-Atracotoxin-Hv1 (Versutoxin) ; _BMRB_accession_number 4234 _BMRB_flat_file_name bmr4234.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 Chapman Bogdan E. . 3 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" 232 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1998-12-21 original author . stop_ _Original_release_date 1998-12-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Fletcher, J. I., Chapman, B. E., Mackay, J. P., Howden, M. E. H., and King, G. F., "The Structure of Versutoxin (Delta-Atracotoxin-Hv1) Provides Insights into the Binding of Site 3 Neurotoxins to the Voltage-gated Sodium Channel," Structure 5, 1525-1535 (1997). ; _Citation_title ; The Structure of Versutoxin (Delta-Atracotoxin-Hv1) Provides Insights into the Binding of Site 3 Neurotoxins to the Voltage-gated Sodium Channel ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98046100 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fletcher Jamie I. . 2 Chapman Bogdan E. . 3 Mackay Joel P . 4 Howden Merlin E.H. . 5 King Glenn F. . stop_ _Journal_abbreviation Structure _Journal_name_full Structure _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1525 _Page_last 1535 _Year 1997 _Details . loop_ _Keyword 'Hadronyche versuta' 'ion channels' 'sodium channel' spider toxin versutoxin stop_ save_ ################################## # Molecular system description # ################################## save_system_vtx _Saveframe_category molecular_system _Mol_system_name 'delta-atracotoxin-Hv1 (versutoxin)' _Abbreviation_common vtx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label vtx $vtx stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Inactivation inhibitor of primate voltage-gated sodium channels' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_vtx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'delta-atracotoxin-Hv1, versutoxin' _Abbreviation_common vtx _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; CAKKRNWCGKTEDCCCPMKC VYAWYNEQGSCQSTISALWK KC ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 ALA 3 LYS 4 LYS 5 ARG 6 ASN 7 TRP 8 CYS 9 GLY 10 LYS 11 THR 12 GLU 13 ASP 14 CYS 15 CYS 16 CYS 17 PRO 18 MET 19 LYS 20 CYS 21 VAL 22 TYR 23 ALA 24 TRP 25 TYR 26 ASN 27 GLU 28 GLN 29 GLY 30 SER 31 CYS 32 GLN 33 SER 34 THR 35 ILE 36 SER 37 ALA 38 LEU 39 TRP 40 LYS 41 LYS 42 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1VTX "Delta-Atracotoxin-Hv1 (Versutoxin) From Hadronyche Versuta, Nmr, 20 Structures" 100.00 42 100.00 100.00 1.17e-20 SP P13494 "RecName: Full=Delta-hexatoxin-Hv1a; Short=Delta-HXTX-Hv1a; AltName: Full=Delta-atracotoxin-Hv1a; Short=Delta-AcTx-Hv1a; AltName" 100.00 42 100.00 100.00 1.17e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $vtx 'Blue Mountains funnel web spider' 6904 Eukaryota Metazoa Hadronyche versuta 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 $vtx 'natural source' . . . . . 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 $vtx 4.1 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name xwinnmr _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 2.62 . n/a temperature 300 . 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 vtx _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 . 2 ALA H H 9.0215 .02 1 2 . 2 ALA HA H 4.0257 .02 1 3 . 2 ALA HB H 1.0243 .02 1 4 . 3 LYS H H 7.0281 .02 1 5 . 3 LYS HA H 4.0215 .02 1 6 . 3 LYS HB2 H 1.0268 .02 2 7 . 3 LYS HB3 H 1.0297 .02 2 8 . 3 LYS HG2 H 1.0242 .02 2 9 . 3 LYS HG3 H 1.0242 .02 2 10 . 3 LYS HD2 H 1.0257 .02 2 11 . 3 LYS HD3 H 1.0257 .02 2 12 . 3 LYS HE2 H 3.0206 .02 2 13 . 3 LYS HE3 H 3.0206 .02 2 14 . 3 LYS HZ H 7.0249 .02 1 15 . 4 LYS H H 8.0206 .02 1 16 . 4 LYS HA H 3.0278 .02 1 17 . 4 LYS HB2 H 1.0271 .02 2 18 . 4 LYS HB3 H 1.0279 .02 2 19 . 4 LYS HG2 H 1.0243 .02 2 20 . 4 LYS HG3 H 1.0243 .02 2 21 . 4 LYS HD2 H 1.0279 .02 2 22 . 4 LYS HD3 H 1.0279 .02 2 23 . 4 LYS HE2 H 2.0297 .02 2 24 . 4 LYS HE3 H 3.0204 .02 2 25 . 4 LYS HZ H 7.0250 .02 1 26 . 5 ARG H H 9.0228 .02 1 27 . 5 ARG HA H 3.0274 .02 1 28 . 5 ARG HB2 H 2.0206 .02 2 29 . 5 ARG HB3 H 2.0218 .02 2 30 . 5 ARG HG2 H 1.0263 .02 2 31 . 5 ARG HG3 H 1.0263 .02 2 32 . 5 ARG HD2 H 3.0221 .02 2 33 . 5 ARG HD3 H 3.0221 .02 2 34 . 5 ARG HE H 7.0220 .02 1 35 . 6 ASN H H 8.0217 .02 1 36 . 6 ASN HA H 4.0275 .02 1 37 . 6 ASN HB2 H 2.0287 .02 2 38 . 6 ASN HB3 H 3.0208 .02 2 39 . 6 ASN HD21 H 7.0201 .02 2 40 . 6 ASN HD22 H 7.0207 .02 2 41 . 7 TRP H H 8.0203 .02 1 42 . 7 TRP HA H 4.0281 .02 1 43 . 7 TRP HB2 H 3.0218 .02 2 44 . 7 TRP HB3 H 3.0221 .02 2 45 . 7 TRP HD1 H 7.0236 .02 1 46 . 7 TRP HE1 H 10.0207 .02 1 47 . 7 TRP HE3 H 7.0250 .02 1 48 . 7 TRP HZ2 H 7.0248 .02 1 49 . 7 TRP HZ3 H 7.0210 .02 1 50 . 7 TRP HH2 H 7.0218 .02 1 51 . 8 CYS H H 7.0227 .02 1 52 . 8 CYS HA H 4.0235 .02 1 53 . 8 CYS HB2 H 2.0290 .02 2 54 . 8 CYS HB3 H 3.0200 .02 2 55 . 14 CYS H H 8.0273 .02 1 56 . 14 CYS HA H 4.0284 .02 1 57 . 14 CYS HB2 H 2.0275 .02 2 58 . 14 CYS HB3 H 2.0275 .02 2 59 . 15 CYS H H 9.0246 .02 1 60 . 15 CYS HA H 4.0260 .02 1 61 . 15 CYS HB2 H 2.0248 .02 2 62 . 15 CYS HB3 H 3.0228 .02 2 63 . 16 CYS H H 8.0283 .02 1 64 . 16 CYS HA H 4.0285 .02 1 65 . 16 CYS HB2 H 3.0200 .02 2 66 . 16 CYS HB3 H 3.0226 .02 2 67 . 17 PRO HA H 5.0217 .02 1 68 . 17 PRO HB2 H 1.0280 .02 2 69 . 17 PRO HB3 H 2.0245 .02 2 70 . 17 PRO HG2 H 1.0252 .02 2 71 . 17 PRO HG3 H 1.0284 .02 2 72 . 17 PRO HD2 H 3.0225 .02 2 73 . 17 PRO HD3 H 3.0261 .02 2 74 . 18 MET H H 8.0273 .02 1 75 . 18 MET HA H 4.0223 .02 1 76 . 18 MET HB2 H 1.0279 .02 2 77 . 18 MET HB3 H 2.0231 .02 2 78 . 18 MET HG2 H 2.0221 .02 2 79 . 18 MET HG3 H 2.0240 .02 2 80 . 18 MET HE H 2.0214 .02 1 81 . 19 LYS H H 8.0245 .02 1 82 . 19 LYS HA H 4.0262 .02 1 83 . 19 LYS HB2 H 1.0258 .02 2 84 . 19 LYS HB3 H 1.0258 .02 2 85 . 19 LYS HG2 H 1.0226 .02 2 86 . 19 LYS HG3 H 1.0234 .02 2 87 . 19 LYS HD2 H 1.0258 .02 2 88 . 19 LYS HD3 H 1.0258 .02 2 89 . 19 LYS HE2 H 2.0290 .02 2 90 . 19 LYS HE3 H 2.0290 .02 2 91 . 20 CYS H H 7.0227 .02 1 92 . 20 CYS HA H 4.0234 .02 1 93 . 20 CYS HB2 H 2.0290 .02 2 94 . 20 CYS HB3 H 3.0201 .02 2 95 . 21 VAL H H 8.0252 .02 1 96 . 21 VAL HA H 4.0209 .02 1 97 . 21 VAL HB H 1.0290 .02 1 98 . 21 VAL HG1 H 0.0280 .02 2 99 . 21 VAL HG2 H 0.0280 .02 2 100 . 22 TYR H H 8.0254 .02 1 101 . 22 TYR HA H 4.0250 .02 1 102 . 22 TYR HB2 H 2.0275 .02 2 103 . 22 TYR HB3 H 2.0288 .02 2 104 . 22 TYR HD1 H 6.0289 .02 1 105 . 22 TYR HD2 H 6.0289 .02 1 106 . 22 TYR HE1 H 6.0262 .02 1 107 . 22 TYR HE2 H 6.0262 .02 1 108 . 23 ALA H H 8.0231 .02 1 109 . 23 ALA HA H 4.0236 .02 1 110 . 23 ALA HB H 1.0216 .02 1 111 . 24 TRP H H 7.0295 .02 1 112 . 24 TRP HA H 4.0250 .02 1 113 . 24 TRP HB2 H 3.0222 .02 2 114 . 24 TRP HB3 H 3.0222 .02 2 115 . 24 TRP HD1 H 7.0231 .02 1 116 . 24 TRP HE1 H 10.0218 .02 1 117 . 24 TRP HE3 H 7.0263 .02 1 118 . 24 TRP HZ2 H 7.0254 .02 1 119 . 24 TRP HZ3 H 7.0220 .02 1 120 . 24 TRP HH2 H 7.0227 .02 1 121 . 25 TYR H H 7.0240 .02 1 122 . 25 TYR HA H 4.0215 .02 1 123 . 25 TYR HB2 H 2.0248 .02 2 124 . 25 TYR HB3 H 2.0282 .02 2 125 . 25 TYR HD1 H 6.0269 .02 3 126 . 25 TYR HD2 H 6.0269 .02 3 127 . 25 TYR HE1 H 6.0273 .02 3 128 . 25 TYR HE2 H 6.0273 .02 3 129 . 26 ASN H H 7.0259 .02 1 130 . 26 ASN HA H 4.0251 .02 1 131 . 26 ASN HB2 H 2.0274 .02 2 132 . 26 ASN HB3 H 2.0274 .02 2 133 . 26 ASN HD21 H 6.0271 .02 2 134 . 26 ASN HD22 H 7.0231 .02 2 135 . 27 GLU H H 8.0210 .02 1 136 . 27 GLU HA H 4.0232 .02 1 137 . 27 GLU HB2 H 2.0205 .02 2 138 . 27 GLU HB3 H 2.0226 .02 2 139 . 27 GLU HG2 H 2.0244 .02 2 140 . 27 GLU HG3 H 2.0244 .02 2 141 . 28 GLN H H 7.0295 .02 1 142 . 28 GLN HA H 4.0256 .02 1 143 . 28 GLN HB2 H 1.0298 .02 2 144 . 28 GLN HB3 H 1.0298 .02 2 145 . 28 GLN HG2 H 2.0226 .02 2 146 . 28 GLN HG3 H 2.0230 .02 2 147 . 28 GLN HE21 H 6.0260 .02 2 148 . 28 GLN HE22 H 7.0225 .02 2 149 . 29 GLY H H 8.0246 .02 1 150 . 29 GLY HA2 H 3.0213 .02 2 151 . 29 GLY HA3 H 4.0221 .02 2 152 . 30 SER H H 8.0222 .02 1 153 . 30 SER HA H 5.0214 .02 1 154 . 30 SER HB2 H 3.0241 .02 2 155 . 30 SER HB3 H 3.0268 .02 2 156 . 31 CYS H H 8.0216 .02 1 157 . 31 CYS HA H 5.0201 .02 1 158 . 31 CYS HB2 H 2.0282 .02 2 159 . 31 CYS HB3 H 2.0296 .02 2 160 . 32 GLN H H 9.0231 .02 1 161 . 32 GLN HA H 4.0279 .02 1 162 . 32 GLN HB2 H 1.0267 .02 2 163 . 32 GLN HB3 H 2.0231 .02 2 164 . 32 GLN HG2 H 2.0231 .02 2 165 . 32 GLN HG3 H 2.0231 .02 2 166 . 32 GLN HE21 H 6.0254 .02 2 167 . 32 GLN HE22 H 7.0213 .02 2 168 . 33 SER H H 8.0274 .02 1 169 . 33 SER HA H 4.0265 .02 1 170 . 33 SER HB2 H 3.0282 .02 2 171 . 33 SER HB3 H 3.0282 .02 2 172 . 34 THR H H 8.0224 .02 1 173 . 34 THR HA H 4.0264 .02 1 174 . 34 THR HB H 4.0230 .02 1 175 . 34 THR HG2 H 1.0214 .02 1 176 . 35 ILE H H 8.0223 .02 1 177 . 35 ILE HA H 4.0218 .02 1 178 . 35 ILE HB H 1.0291 .02 1 179 . 35 ILE HG12 H 1.0224 .02 2 180 . 35 ILE HG13 H 1.0247 .02 2 181 . 35 ILE HG2 H 0.0294 .02 1 182 . 35 ILE HD1 H 0.0287 .02 1 183 . 36 SER H H 8.0207 .02 1 184 . 36 SER HA H 4.0215 .02 1 185 . 36 SER HB2 H 3.0274 .02 2 186 . 36 SER HB3 H 3.0281 .02 2 187 . 37 ALA H H 7.0299 .02 1 188 . 37 ALA HA H 4.0225 .02 1 189 . 37 ALA HB H 1.0234 .02 1 190 . 38 LEU H H 7.0276 .02 1 191 . 38 LEU HA H 4.0220 .02 1 192 . 38 LEU HB2 H 1.0239 .02 2 193 . 38 LEU HB3 H 1.0248 .02 2 194 . 38 LEU HG H 1.0248 .02 1 195 . 38 LEU HD1 H 0.0277 .02 2 196 . 38 LEU HD2 H 0.0285 .02 2 197 . 39 TRP H H 7.0267 .02 1 198 . 39 TRP HA H 4.0266 .02 1 199 . 39 TRP HB2 H 3.0226 .02 2 200 . 39 TRP HB3 H 3.0232 .02 2 201 . 39 TRP HD1 H 7.0224 .02 1 202 . 39 TRP HE1 H 10.0206 .02 1 203 . 39 TRP HE3 H 7.0261 .02 1 204 . 39 TRP HZ2 H 7.0249 .02 1 205 . 39 TRP HZ3 H 7.0216 .02 1 206 . 39 TRP HH2 H 7.0224 .02 1 207 . 40 LYS H H 7.0258 .02 1 208 . 40 LYS HA H 4.0221 .02 1 209 . 40 LYS HB2 H 1.0257 .02 2 210 . 40 LYS HB3 H 1.0269 .02 2 211 . 40 LYS HG2 H 1.0221 .02 2 212 . 40 LYS HG3 H 1.0221 .02 2 213 . 40 LYS HD2 H 1.0257 .02 2 214 . 40 LYS HD3 H 1.0257 .02 2 215 . 40 LYS HE2 H 2.0294 .02 2 216 . 40 LYS HE3 H 2.0294 .02 2 217 . 40 LYS HZ H 7.0248 .02 1 218 . 41 LYS H H 8.0201 .02 1 219 . 41 LYS HA H 4.0231 .02 1 220 . 41 LYS HB2 H 1.0270 .02 2 221 . 41 LYS HB3 H 1.0284 .02 2 222 . 41 LYS HG2 H 1.0243 .02 2 223 . 41 LYS HG3 H 1.0243 .02 2 224 . 41 LYS HD2 H 1.0270 .02 2 225 . 41 LYS HD3 H 1.0270 .02 2 226 . 41 LYS HE2 H 3.0201 .02 2 227 . 41 LYS HE3 H 3.0201 .02 2 228 . 41 LYS HZ H 7.0246 .02 1 229 . 42 CYS H H 8.0201 .02 1 230 . 42 CYS HA H 4.0254 .02 1 231 . 42 CYS HB2 H 2.0290 .02 2 232 . 42 CYS HB3 H 3.0229 .02 2 stop_ save_