data_4923 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignments for omega-atracotoxin-Hv2a ; _BMRB_accession_number 4923 _BMRB_flat_file_name bmr4923.str _Entry_type original _Submission_date 2000-12-13 _Accession_date 2000-12-13 _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" 228 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-23 original BMRB . stop_ _Original_release_date 2000-12-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Discovery and structure of a potent and highly specific blocker of insect calcium channels. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21523957 _PubMed_ID 11522785 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xiu-hong . . 2 Connor M. . . 3 Wilson D. . . 4 Wilson H. I. . 5 Nicholson G. M. . 6 Smith R. . . 7 Shaw D. . . 8 Mackay J. P. . 9 Alewood P. F. . 10 Christie M. J. . 11 King Glenn F. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 276 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 40306 _Page_last 40312 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_system_omega-ACTX-Hv2a _Saveframe_category molecular_system _Mol_system_name omega-atracotoxin-Hv2a _Abbreviation_common omega-ACTX-Hv2a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'omega-ACTX-Hv2a monomer' $omega-ACTX-Hv2a_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_omega-ACTX-Hv2a_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common omega-atracotoxin-Hv2a _Abbreviation_common omega-ACTX-Hv2a _Molecular_mass 4478 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; LLACLFGNGRCSSNRDCCEL TPVCKRGSCVSSGPGLVGGI LGGIL ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LEU 3 ALA 4 CYS 5 LEU 6 PHE 7 GLY 8 ASN 9 GLY 10 ARG 11 CYS 12 SER 13 SER 14 ASN 15 ARG 16 ASP 17 CYS 18 CYS 19 GLU 20 LEU 21 THR 22 PRO 23 VAL 24 CYS 25 LYS 26 ARG 27 GLY 28 SER 29 CYS 30 VAL 31 SER 32 SER 33 GLY 34 PRO 35 GLY 36 LEU 37 VAL 38 GLY 39 GLY 40 ILE 41 LEU 42 GLY 43 GLY 44 ILE 45 LEU 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 1G9P 'Solution Structure Of The Insecticidal Calcium Channel Blocker Omega-Atracotoxin-Hv2a' 100.00 45 100.00 100.00 8.34e-16 PDB 1HP3 'C-Terminal Truncation Of Omega-Atracotoxin-Hv2a (Ct-Hv2a)' 71.11 32 100.00 100.00 2.99e-09 SWISS-PROT P82852 'Omega-atracotoxin-Hv2a (Omega-AcTx-Hv2a) (AcTx-Hv2)' 100.00 45 100.00 100.00 8.34e-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 _Organ $omega-ACTX-Hv2a_monomer 'Blue Mountains 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 $omega-ACTX-Hv2a_monomer 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_omega-Hv2a_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $omega-ACTX-Hv2a_monomer 1.6 mM . chloramphenicol 25 microM . TSP 0.1 mM . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'spectral analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label . save_ save_2D_1H-1H_E.COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H E.COSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.005 0.002 M pH 4.71 0.1 n/a temperature 288 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal parallel_to_Bo 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 '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H DQF-COSY' '2D 1H-1H E.COSY' stop_ loop_ _Sample_label $omega-Hv2a_sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'omega-ACTX-Hv2a monomer' _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 LEU HA H 4.05 0.02 1 2 . 1 LEU HB2 H 1.74 0.02 1 3 . 1 LEU HB3 H 1.74 0.02 1 4 . 1 LEU HG H 1.68 0.02 1 5 . 1 LEU HD1 H 0.96 0.02 1 6 . 1 LEU HD2 H 0.96 0.02 1 7 . 2 LEU H H 8.72 0.02 1 8 . 2 LEU HA H 4.43 0.02 1 9 . 2 LEU HB2 H 1.66 0.02 1 10 . 2 LEU HB3 H 1.66 0.02 1 11 . 2 LEU HG H 1.62 0.02 1 12 . 2 LEU HD1 H 0.95 0.02 2 13 . 2 LEU HD2 H 0.92 0.02 2 14 . 3 ALA H H 8.42 0.02 1 15 . 3 ALA HA H 4.38 0.02 1 16 . 3 ALA HB H 1.38 0.02 1 17 . 4 CYS H H 8.61 0.02 1 18 . 4 CYS HA H 4.58 0.02 1 19 . 4 CYS HB2 H 3.28 0.02 2 20 . 4 CYS HB3 H 3.08 0.02 2 21 . 5 LEU H H 8.36 0.02 1 22 . 5 LEU HA H 4.25 0.02 1 23 . 5 LEU HB2 H 1.64 0.02 1 24 . 5 LEU HB3 H 1.50 0.02 1 25 . 5 LEU HG H 1.41 0.02 1 26 . 5 LEU HD1 H 0.83 0.02 1 27 . 5 LEU HD2 H 0.83 0.02 1 28 . 6 PHE H H 8.19 0.02 1 29 . 6 PHE HA H 5.07 0.02 1 30 . 6 PHE HB2 H 3.20 0.02 1 31 . 6 PHE HB3 H 3.08 0.02 1 32 . 6 PHE HD1 H 7.29 0.02 1 33 . 6 PHE HD2 H 7.29 0.02 1 34 . 6 PHE HE1 H 7.37 0.02 1 35 . 6 PHE HE2 H 7.37 0.02 1 36 . 7 GLY H H 8.47 0.02 1 37 . 7 GLY HA2 H 4.03 0.02 2 38 . 7 GLY HA3 H 3.92 0.02 2 39 . 8 ASN H H 8.30 0.02 1 40 . 8 ASN HA H 4.76 0.02 1 41 . 8 ASN HB2 H 2.92 0.02 1 42 . 8 ASN HB3 H 2.92 0.02 1 43 . 8 ASN HD21 H 7.63 0.02 2 44 . 8 ASN HD22 H 6.92 0.02 2 45 . 9 GLY H H 8.39 0.02 1 46 . 9 GLY HA2 H 4.04 0.02 2 47 . 9 GLY HA3 H 3.83 0.02 2 48 . 10 ARG H H 8.03 0.02 1 49 . 10 ARG HA H 4.89 0.02 1 50 . 10 ARG HB2 H 1.86 0.02 2 51 . 10 ARG HB3 H 1.80 0.02 2 52 . 10 ARG HG2 H 1.67 0.02 2 53 . 10 ARG HG3 H 1.62 0.02 2 54 . 10 ARG HD2 H 3.20 0.02 1 55 . 10 ARG HD3 H 3.20 0.02 1 56 . 10 ARG HE H 7.16 0.02 1 57 . 11 CYS H H 8.13 0.02 1 58 . 11 CYS HA H 4.91 0.02 1 59 . 11 CYS HB2 H 3.39 0.02 2 60 . 11 CYS HB3 H 3.06 0.02 2 61 . 12 SER H H 9.79 0.02 1 62 . 12 SER HA H 4.65 0.02 1 63 . 12 SER HB2 H 3.92 0.02 1 64 . 12 SER HB3 H 3.92 0.02 1 65 . 13 SER H H 8.23 0.02 1 66 . 13 SER HA H 4.71 0.02 1 67 . 13 SER HB2 H 4.15 0.02 1 68 . 13 SER HB3 H 3.94 0.02 1 69 . 14 ASN H H 9.35 0.02 1 70 . 14 ASN HA H 4.19 0.02 1 71 . 14 ASN HB2 H 3.18 0.02 1 72 . 14 ASN HB3 H 2.93 0.02 1 73 . 14 ASN HD21 H 7.79 0.02 2 74 . 14 ASN HD22 H 7.16 0.02 2 75 . 15 ARG HD2 H 3.21 0.02 1 76 . 15 ARG HD3 H 3.21 0.02 1 77 . 15 ARG HE H 7.23 0.02 1 78 . 16 ASP H H 7.46 0.02 1 79 . 16 ASP HA H 4.69 0.02 1 80 . 16 ASP HB2 H 3.11 0.02 1 81 . 16 ASP HB3 H 2.82 0.02 1 82 . 17 CYS H H 7.65 0.02 1 83 . 17 CYS HA H 5.13 0.02 1 84 . 17 CYS HB2 H 4.52 0.02 1 85 . 17 CYS HB3 H 2.67 0.02 1 86 . 18 CYS H H 8.22 0.02 1 87 . 18 CYS HA H 4.90 0.02 1 88 . 18 CYS HB2 H 3.36 0.02 2 89 . 18 CYS HB3 H 3.23 0.02 2 90 . 19 GLU H H 8.60 0.02 1 91 . 19 GLU HA H 3.92 0.02 1 92 . 19 GLU HB2 H 2.06 0.02 2 93 . 19 GLU HB3 H 2.01 0.02 2 94 . 19 GLU HG2 H 2.32 0.02 2 95 . 19 GLU HG3 H 2.29 0.02 2 96 . 20 LEU H H 8.04 0.02 1 97 . 20 LEU HA H 4.22 0.02 1 98 . 20 LEU HB2 H 1.72 0.02 2 99 . 20 LEU HB3 H 1.63 0.02 2 100 . 20 LEU HD1 H 0.97 0.02 2 101 . 20 LEU HD2 H 0.91 0.02 2 102 . 21 THR H H 7.08 0.02 1 103 . 21 THR HA H 4.27 0.02 1 104 . 21 THR HB H 3.71 0.02 1 105 . 21 THR HG2 H 0.98 0.02 1 106 . 22 PRO HA H 4.53 0.02 1 107 . 22 PRO HB2 H 2.02 0.02 1 108 . 22 PRO HB3 H 2.02 0.02 1 109 . 22 PRO HG2 H 2.12 0.02 2 110 . 22 PRO HG3 H 1.85 0.02 2 111 . 22 PRO HD2 H 3.74 0.02 2 112 . 22 PRO HD3 H 3.47 0.02 2 113 . 23 VAL H H 8.08 0.02 1 114 . 23 VAL HA H 3.98 0.02 1 115 . 23 VAL HB H 1.88 0.02 1 116 . 23 VAL HG1 H 0.85 0.02 2 117 . 23 VAL HG2 H 0.79 0.02 2 118 . 24 CYS H H 8.81 0.02 1 119 . 24 CYS HA H 4.90 0.02 1 120 . 24 CYS HB2 H 2.84 0.02 1 121 . 24 CYS HB3 H 2.65 0.02 1 122 . 25 LYS H H 9.45 0.02 1 123 . 25 LYS HA H 4.63 0.02 1 124 . 25 LYS HB2 H 1.84 0.02 2 125 . 25 LYS HB3 H 1.50 0.02 2 126 . 25 LYS HG2 H 1.38 0.02 2 127 . 25 LYS HG3 H 1.22 0.02 2 128 . 25 LYS HD2 H 1.71 0.02 1 129 . 25 LYS HD3 H 1.71 0.02 1 130 . 25 LYS HE2 H 2.93 0.02 1 131 . 25 LYS HE3 H 2.93 0.02 1 132 . 26 ARG H H 9.49 0.02 1 133 . 26 ARG HA H 3.88 0.02 1 134 . 26 ARG HB2 H 2.07 0.02 2 135 . 26 ARG HB3 H 1.85 0.02 2 136 . 26 ARG HG2 H 1.62 0.02 1 137 . 26 ARG HG3 H 1.62 0.02 1 138 . 26 ARG HD2 H 3.26 0.02 1 139 . 26 ARG HD3 H 3.26 0.02 1 140 . 26 ARG HE H 7.30 0.02 1 141 . 27 GLY H H 7.89 0.02 1 142 . 27 GLY HA2 H 4.21 0.02 1 143 . 27 GLY HA3 H 4.21 0.02 1 144 . 28 SER H H 7.81 0.02 1 145 . 28 SER HA H 5.16 0.02 1 146 . 28 SER HB2 H 3.81 0.02 1 147 . 28 SER HB3 H 3.64 0.02 1 148 . 29 CYS H H 8.77 0.02 1 149 . 29 CYS HA H 5.31 0.02 1 150 . 29 CYS HB2 H 3.65 0.02 1 151 . 29 CYS HB3 H 2.72 0.02 1 152 . 30 VAL H H 9.98 0.02 1 153 . 30 VAL HA H 4.76 0.02 1 154 . 30 VAL HB H 2.40 0.02 1 155 . 30 VAL HG1 H 0.93 0.02 2 156 . 30 VAL HG2 H 0.86 0.02 2 157 . 31 SER H H 8.38 0.02 1 158 . 31 SER HA H 4.56 0.02 1 159 . 31 SER HB2 H 4.07 0.02 2 160 . 31 SER HB3 H 4.00 0.02 2 161 . 32 SER H H 8.74 0.02 1 162 . 32 SER HA H 4.41 0.02 1 163 . 32 SER HB2 H 3.92 0.02 1 164 . 32 SER HB3 H 3.81 0.02 1 165 . 33 GLY H H 8.30 0.02 1 166 . 33 GLY HA2 H 4.15 0.02 1 167 . 33 GLY HA3 H 4.15 0.02 1 168 . 34 PRO HA H 4.08 0.02 1 169 . 34 PRO HB2 H 2.29 0.02 1 170 . 34 PRO HB3 H 2.04 0.02 1 171 . 34 PRO HG2 H 1.99 0.02 1 172 . 34 PRO HG3 H 1.99 0.02 1 173 . 34 PRO HD2 H 3.68 0.02 2 174 . 34 PRO HD3 H 3.63 0.02 2 175 . 35 GLY H H 8.54 0.02 1 176 . 35 GLY HA2 H 3.94 0.02 1 177 . 35 GLY HA3 H 3.94 0.02 1 178 . 36 LEU H H 8.19 0.02 1 179 . 36 LEU HA H 4.42 0.02 1 180 . 36 LEU HB2 H 1.65 0.02 2 181 . 36 LEU HB3 H 1.58 0.02 2 182 . 36 LEU HD1 H 0.91 0.02 2 183 . 36 LEU HD2 H 0.86 0.02 2 184 . 37 VAL H H 8.28 0.02 1 185 . 37 VAL HA H 4.14 0.02 1 186 . 37 VAL HB H 2.09 0.02 1 187 . 37 VAL HG1 H 0.96 0.02 1 188 . 37 VAL HG2 H 0.96 0.02 1 189 . 38 GLY H H 8.63 0.02 1 190 . 38 GLY HA2 H 3.96 0.02 1 191 . 38 GLY HA3 H 3.96 0.02 1 192 . 39 GLY H H 8.40 0.02 1 193 . 39 GLY HA2 H 3.98 0.02 1 194 . 39 GLY HA3 H 3.98 0.02 1 195 . 40 ILE H H 8.13 0.02 1 196 . 40 ILE HA H 4.20 0.02 1 197 . 40 ILE HB H 1.89 0.02 1 198 . 40 ILE HG2 H 0.91 0.02 1 199 . 40 ILE HG12 H 1.46 0.02 1 200 . 40 ILE HG13 H 1.19 0.02 1 201 . 40 ILE HD1 H 0.88 0.02 1 202 . 41 LEU H H 8.51 0.02 1 203 . 41 LEU HA H 4.39 0.02 1 204 . 41 LEU HB2 H 1.69 0.02 1 205 . 41 LEU HB3 H 1.69 0.02 1 206 . 41 LEU HG H 1.63 0.02 1 207 . 41 LEU HD1 H 0.94 0.02 2 208 . 41 LEU HD2 H 0.89 0.02 2 209 . 42 GLY H H 8.44 0.02 1 210 . 42 GLY HA2 H 3.98 0.02 1 211 . 42 GLY HA3 H 3.98 0.02 1 212 . 43 GLY H H 8.26 0.02 1 213 . 43 GLY HA2 H 4.00 0.02 2 214 . 43 GLY HA3 H 3.96 0.02 2 215 . 44 ILE H H 8.08 0.02 1 216 . 44 ILE HA H 4.23 0.02 1 217 . 44 ILE HB H 1.89 0.02 1 218 . 44 ILE HG2 H 0.94 0.02 1 219 . 44 ILE HG12 H 1.46 0.02 1 220 . 44 ILE HG13 H 1.18 0.02 1 221 . 44 ILE HD1 H 0.94 0.02 1 222 . 45 LEU H H 7.98 0.02 1 223 . 45 LEU HA H 4.22 0.02 1 224 . 45 LEU HB2 H 1.59 0.02 1 225 . 45 LEU HB3 H 1.59 0.02 1 226 . 45 LEU HG H 1.62 0.02 1 227 . 45 LEU HD1 H 0.92 0.02 2 228 . 45 LEU HD2 H 0.88 0.02 2 stop_ save_