data_80 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Secondary Structure of the Toxin ATX Ia from Anemonia sulcata in Aqueous Solution Determined on the Basis of Complete Sequence-specific 1H NMR Assignments ; _BMRB_accession_number 80 _BMRB_flat_file_name bmr80.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Widmer Hans . . 2 Wagner Gerhard . . 3 Schweitz Hugues . . 4 Lazdunski Michel . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 246 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-10 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Widmer, Hans, Wagner, Gerhard, Schweitz, Hugues, Lazdunski, Michel, Wuthrich, Kurt, "The Secondary Structure of the Toxin ATX Ia from Anemonia sulcata in Aqueous Solution Determined on the Basis of Complete Sequence-specific 1H NMR Assignments," Eur. J. Biochem. 171, 177-192 (1988). ; _Citation_title ; The Secondary Structure of the Toxin ATX Ia from Anemonia sulcata in Aqueous Solution Determined on the Basis of Complete Sequence-specific 1H NMR Assignments ; _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 Widmer Hans . . 2 Wagner Gerhard . . 3 Schweitz Hugues . . 4 Lazdunski Michel . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 171 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 177 _Page_last 192 _Year 1988 _Details . save_ ################################## # Molecular system description # ################################## save_system_toxin_ATX_Ia _Saveframe_category molecular_system _Mol_system_name 'toxin ATX Ia' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'toxin ATX Ia' $toxin_ATX_Ia stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_toxin_ATX_Ia _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'toxin ATX Ia' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GAACLCKSDGPNTRGNSMSG TIWVFGCPSGWNNCEGRAII GYCCKQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 ALA 4 CYS 5 LEU 6 CYS 7 LYS 8 SER 9 ASP 10 GLY 11 PRO 12 ASN 13 THR 14 ARG 15 GLY 16 ASN 17 SER 18 MET 19 SER 20 GLY 21 THR 22 ILE 23 TRP 24 VAL 25 PHE 26 GLY 27 CYS 28 PRO 29 SER 30 GLY 31 TRP 32 ASN 33 ASN 34 CYS 35 GLU 36 GLY 37 ARG 38 ALA 39 ILE 40 ILE 41 GLY 42 TYR 43 CYS 44 CYS 45 LYS 46 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 BMRB 1206 "toxin ATX Ia" 100.00 46 100.00 100.00 3.72e-24 BMRB 123 "toxin ATX Ia" 100.00 46 100.00 100.00 3.72e-24 BMRB 242 "toxin ATX I" 100.00 46 100.00 100.00 3.72e-24 PDB 1ATX "Three-Dimensional Structure Of The Neurotoxin Atx Ia From Anemonia Sulcata In Aqueous Solution Determined By Nuclear Magnetic R" 100.00 46 100.00 100.00 3.72e-24 SP P01533 "RecName: Full=Neurotoxin-1; AltName: Full=As1; AltName: Full=Toxin ATX-I [Anemonia sulcata]" 100.00 46 100.00 100.00 3.72e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Fraction $toxin_ATX_Ia 'sea urchin' 6108 Eukaryota Metazoa Anemonia sulcata generic 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 $toxin_ATX_Ia 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.8 . na temperature 284 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_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_citation_label _Correction_value_citation_label TSP H . . ppm 0 . . . . . $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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'toxin ATX Ia' _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 GLY HA2 H 3.63 . 2 2 . 1 GLY HA3 H 3.53 . 2 3 . 2 ALA H H 8.69 . 1 4 . 2 ALA HA H 4.37 . 1 5 . 2 ALA HB H 1.34 . 1 6 . 3 ALA H H 8.22 . 1 7 . 3 ALA HA H 4.97 . 1 8 . 3 ALA HB H 1.44 . 1 9 . 4 CYS H H 8.13 . 1 10 . 4 CYS HA H 4.79 . 1 11 . 4 CYS HB2 H 3.16 . 2 12 . 4 CYS HB3 H 3.03 . 2 13 . 5 LEU H H 8.59 . 1 14 . 5 LEU HA H 4.68 . 1 15 . 5 LEU HB2 H 1.52 . 2 16 . 5 LEU HB3 H 1.74 . 2 17 . 5 LEU HG H 1.69 . 1 18 . 5 LEU HD1 H .99 . 2 19 . 5 LEU HD2 H .93 . 2 20 . 6 CYS H H 9.42 . 1 21 . 6 CYS HA H 4.49 . 1 22 . 6 CYS HB2 H 2.51 . 2 23 . 6 CYS HB3 H 3.37 . 2 24 . 7 LYS H H 8.51 . 1 25 . 7 LYS HA H 4.1 . 1 26 . 7 LYS HB2 H 1.91 . 2 27 . 7 LYS HB3 H 2.36 . 2 28 . 7 LYS HG2 H 1.44 . 2 29 . 7 LYS HG3 H 1.51 . 2 30 . 7 LYS HD2 H 1.71 . 1 31 . 7 LYS HD3 H 1.71 . 1 32 . 7 LYS HE2 H 2.98 . 1 33 . 7 LYS HE3 H 2.98 . 1 34 . 7 LYS HZ H 7.6 . 1 35 . 8 SER H H 8.44 . 1 36 . 8 SER HA H 4.23 . 1 37 . 8 SER HB2 H 3.78 . 2 38 . 8 SER HB3 H 4.07 . 2 39 . 9 ASP H H 7.74 . 1 40 . 9 ASP HA H 4.65 . 1 41 . 9 ASP HB2 H 2.97 . 2 42 . 9 ASP HB3 H 3.05 . 2 43 . 10 GLY H H 7.93 . 1 44 . 10 GLY HA2 H 4.05 . 2 45 . 10 GLY HA3 H 4.26 . 2 46 . 11 PRO HA H 4.45 . 1 47 . 11 PRO HB2 H 1.95 . 2 48 . 11 PRO HB3 H 2.27 . 2 49 . 11 PRO HG2 H 2.02 . 1 50 . 11 PRO HG3 H 2.02 . 1 51 . 11 PRO HD2 H 3.63 . 2 52 . 11 PRO HD3 H 3.7 . 2 53 . 12 ASN H H 8.7 . 1 54 . 12 ASN HA H 4.79 . 1 55 . 12 ASN HB2 H 2.71 . 2 56 . 12 ASN HB3 H 2.97 . 2 57 . 12 ASN HD21 H 6.93 . 2 58 . 12 ASN HD22 H 7.72 . 2 59 . 13 THR H H 8.06 . 1 60 . 13 THR HA H 4.26 . 1 61 . 13 THR HB H 4.25 . 1 62 . 13 THR HG2 H 1.21 . 1 63 . 14 ARG H H 8.49 . 1 64 . 14 ARG HA H 4.36 . 1 65 . 14 ARG HB2 H 1.8 . 2 66 . 14 ARG HB3 H 1.93 . 2 67 . 14 ARG HG2 H 1.58 . 2 68 . 14 ARG HG3 H 1.66 . 2 69 . 14 ARG HD2 H 3.21 . 1 70 . 14 ARG HD3 H 3.21 . 1 71 . 14 ARG HE H 7.24 . 1 72 . 15 GLY H H 8.38 . 1 73 . 15 GLY HA2 H 3.82 . 2 74 . 15 GLY HA3 H 4.04 . 2 75 . 16 ASN H H 8.18 . 1 76 . 16 ASN HA H 4.82 . 1 77 . 16 ASN HB2 H 2.82 . 2 78 . 16 ASN HB3 H 2.85 . 2 79 . 16 ASN HD21 H 6.92 . 2 80 . 16 ASN HD22 H 7.66 . 2 81 . 17 SER H H 8.32 . 1 82 . 17 SER HA H 4.43 . 1 83 . 17 SER HB2 H 3.8 . 2 84 . 17 SER HB3 H 3.86 . 2 85 . 18 MET H H 8.15 . 1 86 . 18 MET HA H 4.45 . 1 87 . 18 MET HE H 2.07 . 1 88 . 19 SER H H 10.11 . 1 89 . 19 SER HA H 4.74 . 1 90 . 19 SER HB2 H 3.84 . 2 91 . 19 SER HB3 H 4.06 . 2 92 . 20 GLY H H 8.59 . 1 93 . 20 GLY HA2 H 4.03 . 2 94 . 20 GLY HA3 H 4.77 . 2 95 . 21 THR H H 9.77 . 1 96 . 21 THR HA H 4.92 . 1 97 . 21 THR HB H 4 . 1 98 . 21 THR HG2 H .71 . 1 99 . 22 ILE H H 8.79 . 1 100 . 22 ILE HA H 4.73 . 1 101 . 22 ILE HB H 1.53 . 1 102 . 22 ILE HG12 H .69 . 2 103 . 22 ILE HG13 H 1.29 . 2 104 . 22 ILE HG2 H .71 . 1 105 . 22 ILE HD1 H .74 . 1 106 . 23 TRP H H 9.13 . 1 107 . 23 TRP HA H 4.53 . 1 108 . 23 TRP HB2 H 2.71 . 2 109 . 23 TRP HB3 H 3.3 . 2 110 . 23 TRP HD1 H 6.6 . 1 111 . 23 TRP HE3 H 7.66 . 1 112 . 23 TRP HZ2 H 6.81 . 1 113 . 23 TRP HZ3 H 7.02 . 1 114 . 23 TRP HH2 H 6.99 . 1 115 . 24 VAL H H 8.67 . 1 116 . 24 VAL HA H 3.68 . 1 117 . 24 VAL HB H 1.58 . 1 118 . 24 VAL HG1 H .26 . 2 119 . 24 VAL HG2 H .75 . 2 120 . 25 PHE H H 8.88 . 1 121 . 25 PHE HA H 4.91 . 1 122 . 25 PHE HB2 H 2.98 . 2 123 . 25 PHE HB3 H 3.5 . 2 124 . 25 PHE HD1 H 7.38 . 1 125 . 25 PHE HD2 H 7.38 . 1 126 . 25 PHE HE1 H 7.38 . 1 127 . 25 PHE HE2 H 7.38 . 1 128 . 25 PHE HZ H 7.3 . 1 129 . 26 GLY H H 6.86 . 1 130 . 26 GLY HA2 H 2.59 . 2 131 . 26 GLY HA3 H 4.04 . 2 132 . 27 CYS H H 8.33 . 1 133 . 27 CYS HA H 4.33 . 1 134 . 27 CYS HB2 H 2.53 . 2 135 . 27 CYS HB3 H 2.64 . 2 136 . 28 PRO HA H 4.22 . 1 137 . 28 PRO HB2 H 1.42 . 2 138 . 28 PRO HB3 H 1.67 . 2 139 . 28 PRO HG2 H -.19 . 1 140 . 28 PRO HG3 H -.19 . 1 141 . 28 PRO HD2 H 1.34 . 2 142 . 28 PRO HD3 H 2.37 . 2 143 . 29 SER H H 8.3 . 1 144 . 29 SER HA H 4.17 . 1 145 . 29 SER HB2 H 3.78 . 2 146 . 29 SER HB3 H 3.81 . 2 147 . 30 GLY H H 9.05 . 1 148 . 30 GLY HA2 H 3.63 . 2 149 . 30 GLY HA3 H 4.33 . 2 150 . 31 TRP H H 8.46 . 1 151 . 31 TRP HA H 4.62 . 1 152 . 31 TRP HB2 H 2.76 . 2 153 . 31 TRP HB3 H 3.1 . 2 154 . 31 TRP HD1 H 6.93 . 1 155 . 31 TRP HE1 H 10.5 . 1 156 . 31 TRP HE3 H 7.24 . 1 157 . 31 TRP HZ2 H 7.78 . 1 158 . 31 TRP HZ3 H 7.51 . 1 159 . 31 TRP HH2 H 7.5 . 1 160 . 32 ASN H H 9.04 . 1 161 . 32 ASN HA H 5.12 . 1 162 . 32 ASN HB2 H 2.68 . 2 163 . 32 ASN HB3 H 2.75 . 2 164 . 32 ASN HD21 H 6.99 . 2 165 . 32 ASN HD22 H 7.55 . 2 166 . 33 ASN H H 9.18 . 1 167 . 33 ASN HA H 4.89 . 1 168 . 33 ASN HB2 H 2.74 . 2 169 . 33 ASN HB3 H 3.02 . 2 170 . 34 CYS H H 10.05 . 1 171 . 34 CYS HA H 5.22 . 1 172 . 34 CYS HB2 H 3.37 . 2 173 . 34 CYS HB3 H 3.38 . 2 174 . 35 GLU H H 9.56 . 1 175 . 35 GLU HA H 4.06 . 1 176 . 35 GLU HB2 H 2.13 . 2 177 . 35 GLU HB3 H 2.52 . 2 178 . 35 GLU HG2 H 2.28 . 2 179 . 35 GLU HG3 H 2.35 . 2 180 . 36 GLY H H 9.08 . 1 181 . 36 GLY HA2 H 3.58 . 2 182 . 36 GLY HA3 H 4.44 . 2 183 . 37 ARG H H 9.08 . 1 184 . 37 ARG HA H 4.55 . 1 185 . 37 ARG HB2 H 1.75 . 2 186 . 37 ARG HB3 H 1.84 . 2 187 . 37 ARG HG2 H 1.62 . 1 188 . 37 ARG HG3 H 1.62 . 1 189 . 37 ARG HD2 H 3.19 . 1 190 . 37 ARG HD3 H 3.19 . 1 191 . 37 ARG HE H 7.34 . 1 192 . 38 ALA H H 8.76 . 1 193 . 38 ALA HA H 4.04 . 1 194 . 38 ALA HB H 1.35 . 1 195 . 39 ILE H H 7.58 . 1 196 . 39 ILE HA H 4.49 . 1 197 . 39 ILE HB H 1.65 . 1 198 . 39 ILE HG12 H .77 . 2 199 . 39 ILE HG13 H 1 . 2 200 . 39 ILE HG2 H .85 . 1 201 . 39 ILE HD1 H .58 . 1 202 . 40 ILE H H 8.01 . 1 203 . 40 ILE HA H 4.09 . 1 204 . 40 ILE HB H 1.71 . 1 205 . 40 ILE HG12 H 1.1 . 2 206 . 40 ILE HG13 H 1.43 . 2 207 . 40 ILE HG2 H .78 . 1 208 . 40 ILE HD1 H .78 . 1 209 . 41 GLY H H 8.02 . 1 210 . 41 GLY HA2 H 3.61 . 2 211 . 41 GLY HA3 H 4.31 . 2 212 . 42 TYR H H 7.78 . 1 213 . 42 TYR HA H 4.35 . 1 214 . 42 TYR HB2 H 2.78 . 2 215 . 42 TYR HB3 H 2.86 . 2 216 . 42 TYR HD1 H 7.14 . 1 217 . 42 TYR HD2 H 7.14 . 1 218 . 42 TYR HE1 H 6.8 . 1 219 . 42 TYR HE2 H 6.8 . 1 220 . 43 CYS H H 9.75 . 1 221 . 43 CYS HA H 5.1 . 1 222 . 43 CYS HB2 H 2.68 . 2 223 . 43 CYS HB3 H 2.99 . 2 224 . 44 CYS H H 9.29 . 1 225 . 44 CYS HA H 6.06 . 1 226 . 44 CYS HB2 H 3.19 . 2 227 . 44 CYS HB3 H 3.33 . 2 228 . 45 LYS H H 9.76 . 1 229 . 45 LYS HA H 5.22 . 1 230 . 45 LYS HB2 H 1.97 . 2 231 . 45 LYS HB3 H 2.03 . 2 232 . 45 LYS HG2 H 1.6 . 2 233 . 45 LYS HG3 H 1.72 . 2 234 . 45 LYS HD2 H 1.71 . 2 235 . 45 LYS HD3 H 1.84 . 2 236 . 45 LYS HE2 H 2.99 . 1 237 . 45 LYS HE3 H 2.99 . 1 238 . 45 LYS HZ H 7.52 . 1 239 . 46 GLN H H 8.52 . 1 240 . 46 GLN HA H 3.99 . 1 241 . 46 GLN HB2 H 1.19 . 2 242 . 46 GLN HB3 H 1.55 . 2 243 . 46 GLN HG2 H .27 . 2 244 . 46 GLN HG3 H .78 . 2 245 . 46 GLN HE21 H 6.62 . 2 246 . 46 GLN HE22 H 6.72 . 2 stop_ save_