data_7166 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignments for CgNa an anemone toxin from Condylactis Gigantea ; _BMRB_accession_number 7166 _BMRB_flat_file_name bmr7166.str _Entry_type original _Submission_date 2006-06-12 _Accession_date 2006-06-12 _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 Lopez-Mendez Blanca . . 2 Perez-Castells Javier . . 3 Gimenez-Gallego Guillermo . . 4 Jimenez-Barbero Jesus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2006-08-14 original author 'original release' stop_ _Original_release_date 2006-06-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; CgNa, a type I toxin from the giant Caribbean sea anemone Condylactis gigantea shows structural similarities to both type I and II toxins, as well as distinctive structural and functional properties(1) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17506725 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salceda Emilio . . 2 Perez-Castells Javier . . 3 Lopez-Mendez Blanca . . 4 Garateix Anoland . . 5 Salazar Hector . . 6 Lopez Omar . . 7 Aneiros Abel . . 8 Standker Ludger . . 9 Beress Laszlo . . 10 Forssmann Wolf-Georg . . 11 Soto Enrique . . 12 Jimenez-Barbero Jesus . . 13 Gimenez-Gallego Guillermo . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume 406 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 67 _Page_last 76 _Year 2007 _Details . loop_ _Keyword NMR 'Structure determination' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CgNa toxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CgNa toxin' $CgNa stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Sodium channel blocker' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CgNa _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CgNa _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; GVXCRCDSDGPSVHGNTLSG TVWVGSCASGWHKCNDEYNI AYECCKQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 HYPR 4 CYS 5 ARG 6 CYS 7 ASP 8 SER 9 ASP 10 GLY 11 PRO 12 SER 13 VAL 14 HIS 15 GLY 16 ASN 17 THR 18 LEU 19 SER 20 GLY 21 THR 22 VAL 23 TRP 24 VAL 25 GLY 26 SER 27 CYS 28 ALA 29 SER 30 GLY 31 TRP 32 HIS 33 LYS 34 CYS 35 ASN 36 ASP 37 GLU 38 TYR 39 ASN 40 ILE 41 ALA 42 TYR 43 GLU 44 CYS 45 CYS 46 LYS 47 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CgNa 'Condylactis gigantea' 47073 Eukaryota Viridiplantae Condylactis gigantea 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 $CgNa 'Purified from the natural source' . . . . . 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 $CgNa 1.4 mM . H2O 90 % . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '90% H2O, 10% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 DSS H 1 'methyl protons' ppm 0.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' '2D NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'CgNa toxin' _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 1 GLY HA2 H 3.443 0.020 2 2 1 1 GLY HA3 H 3.664 0.020 2 3 2 2 VAL H H 8.752 0.020 1 4 2 2 VAL HA H 4.245 0.020 1 5 2 2 VAL HB H 1.732 0.020 1 6 2 2 VAL HG1 H 0.726 0.020 2 7 2 2 VAL HG2 H 0.790 0.020 2 8 3 3 HYPR HA H 5.244 0.020 1 9 3 3 HYPR HB3 H 2.355 0.020 2 10 3 3 HYPR HB2 H 1.869 0.020 2 11 3 3 HYPR HG H 4.727 0.020 1 12 3 3 HYPR HD3 H 3.673 0.020 2 13 3 3 HYPR HD2 H 3.673 0.020 2 14 4 4 CYS H H 8.010 0.020 1 15 4 4 CYS HA H 4.591 0.020 1 16 4 4 CYS HB2 H 2.971 0.020 2 17 4 4 CYS HB3 H 3.090 0.020 2 18 5 5 ARG H H 8.477 0.020 1 19 5 5 ARG HA H 4.411 0.020 1 20 5 5 ARG HB2 H 1.596 0.020 2 21 5 5 ARG HB3 H 1.842 0.020 2 22 5 5 ARG HG2 H 1.552 0.020 1 23 5 5 ARG HG3 H 1.552 0.020 1 24 5 5 ARG HD2 H 2.986 0.020 2 25 5 5 ARG HD3 H 3.186 0.020 2 26 5 5 ARG HE H 7.256 0.020 1 27 6 6 CYS H H 9.205 0.020 1 28 6 6 CYS HA H 4.752 0.020 1 29 6 6 CYS HB2 H 2.483 0.020 2 30 6 6 CYS HB3 H 3.444 0.020 2 31 7 7 ASP H H 9.027 0.020 1 32 7 7 ASP HA H 4.426 0.020 1 33 7 7 ASP HB2 H 2.708 0.020 1 34 7 7 ASP HB3 H 2.708 0.020 1 35 8 8 SER H H 8.013 0.020 1 36 8 8 SER HA H 4.166 0.020 1 37 8 8 SER HB2 H 3.685 0.020 1 38 8 8 SER HB3 H 3.685 0.020 1 39 9 9 ASP H H 7.701 0.020 1 40 9 9 ASP HA H 4.567 0.020 1 41 9 9 ASP HB2 H 2.931 0.020 2 42 9 9 ASP HB3 H 3.050 0.020 2 43 10 10 GLY H H 7.919 0.020 1 44 10 10 GLY HA2 H 4.033 0.020 2 45 10 10 GLY HA3 H 4.163 0.020 2 46 11 11 PRO HA H 4.382 0.020 1 47 11 11 PRO HB2 H 2.201 0.020 1 48 11 11 PRO HB3 H 2.201 0.020 1 49 11 11 PRO HG2 H 1.893 0.020 1 50 11 11 PRO HG3 H 1.893 0.020 1 51 11 11 PRO HD2 H 3.538 0.020 2 52 11 11 PRO HD3 H 3.607 0.020 2 53 12 12 SER H H 8.252 0.020 1 54 12 12 SER HA H 4.446 0.020 1 55 12 12 SER HB2 H 3.823 0.020 1 56 12 12 SER HB3 H 3.823 0.020 1 57 13 13 VAL H H 8.030 0.020 1 58 13 13 VAL HA H 4.033 0.020 1 59 13 13 VAL HB H 1.992 0.020 1 60 13 13 VAL HG1 H 0.735 0.020 2 61 13 13 VAL HG2 H 0.735 0.020 2 62 14 14 HIS H H 8.339 0.020 1 63 14 14 HIS HA H 4.659 0.020 1 64 14 14 HIS HB2 H 3.067 0.020 2 65 14 14 HIS HB3 H 3.270 0.020 2 66 14 14 HIS HD2 H 7.217 0.020 1 67 14 14 HIS HE1 H 8.524 0.020 1 68 15 15 GLY H H 8.213 0.020 1 69 15 15 GLY HA2 H 3.741 0.020 2 70 15 15 GLY HA3 H 4.023 0.020 2 71 16 16 ASN H H 8.245 0.020 1 72 16 16 ASN HA H 4.432 0.020 1 73 16 16 ASN HB2 H 2.701 0.020 2 74 16 16 ASN HB3 H 2.792 0.020 2 75 16 16 ASN HD21 H 6.831 0.020 2 76 16 16 ASN HD22 H 7.510 0.020 2 77 17 17 THR H H 8.048 0.020 1 78 17 17 THR HA H 4.191 0.020 1 79 17 17 THR HB H 4.109 0.020 1 80 17 17 THR HG2 H 1.104 0.020 1 81 18 18 LEU H H 7.969 0.020 1 82 18 18 LEU HA H 4.479 0.020 1 83 18 18 LEU HB2 H 1.568 0.020 1 84 18 18 LEU HB3 H 1.568 0.020 1 85 18 18 LEU HG H 1.513 0.020 1 86 18 18 LEU HD1 H 0.661 0.020 2 87 18 18 LEU HD2 H 1.162 0.020 2 88 19 19 SER H H 8.461 0.020 1 89 19 19 SER HA H 4.441 0.020 1 90 19 19 SER HB2 H 3.779 0.020 1 91 19 19 SER HB3 H 3.779 0.020 1 92 20 20 GLY H H 8.457 0.020 1 93 20 20 GLY HA2 H 3.730 0.020 2 94 20 20 GLY HA3 H 4.555 0.020 2 95 21 21 THR H H 9.530 0.020 1 96 21 21 THR HA H 4.718 0.020 1 97 21 21 THR HB H 3.846 0.020 1 98 21 21 THR HG2 H 0.666 0.020 1 99 22 22 VAL H H 8.466 0.020 1 100 22 22 VAL HA H 4.018 0.020 1 101 22 22 VAL HB H 1.594 0.020 1 102 22 22 VAL HG1 H 0.373 0.020 2 103 22 22 VAL HG2 H 0.497 0.020 2 104 23 23 TRP H H 9.160 0.020 1 105 23 23 TRP HA H 4.319 0.020 1 106 23 23 TRP HB2 H 2.632 0.020 2 107 23 23 TRP HB3 H 3.074 0.020 2 108 23 23 TRP HD1 H 6.711 0.020 1 109 23 23 TRP HE3 H 7.483 0.020 1 110 23 23 TRP HZ3 H 6.755 0.020 1 111 23 23 TRP HH2 H 6.363 0.020 1 112 24 24 VAL H H 8.161 0.020 1 113 24 24 VAL HA H 3.838 0.020 1 114 24 24 VAL HB H 1.861 0.020 1 115 24 24 VAL HG1 H 0.846 0.020 2 116 24 24 VAL HG2 H 0.846 0.020 2 117 25 25 GLY H H 8.522 0.020 1 118 25 25 GLY HA2 H 3.303 0.020 2 119 25 25 GLY HA3 H 4.274 0.020 2 120 26 26 SER H H 7.832 0.020 1 121 26 26 SER HA H 4.399 0.020 1 122 26 26 SER HB2 H 3.583 0.020 2 123 26 26 SER HB3 H 3.698 0.020 2 124 27 27 CYS H H 8.188 0.020 1 125 27 27 CYS HA H 3.518 0.020 1 126 27 27 CYS HB2 H 2.384 0.020 1 127 27 27 CYS HB3 H 2.384 0.020 1 128 28 28 ALA H H 8.204 0.020 1 129 28 28 ALA HA H 3.768 0.020 1 130 28 28 ALA HB H 0.123 0.020 1 131 29 29 SER H H 8.207 0.020 1 132 29 29 SER HA H 4.110 0.020 1 133 29 29 SER HB2 H 3.767 0.020 1 134 29 29 SER HB3 H 3.767 0.020 1 135 30 30 GLY H H 8.874 0.020 1 136 30 30 GLY HA2 H 3.561 0.020 2 137 30 30 GLY HA3 H 4.343 0.020 2 138 31 31 TRP H H 8.391 0.020 1 139 31 31 TRP HA H 4.763 0.020 1 140 31 31 TRP HB2 H 2.554 0.020 2 141 31 31 TRP HB3 H 2.982 0.020 2 142 31 31 TRP HD1 H 6.873 0.020 1 143 31 31 TRP HE1 H 10.391 0.020 1 144 31 31 TRP HE3 H 7.332 0.020 1 145 31 31 TRP HZ2 H 7.653 0.020 1 146 31 31 TRP HZ3 H 6.933 0.020 1 147 31 31 TRP HH2 H 7.331 0.020 1 148 32 32 HIS H H 8.866 0.020 1 149 32 32 HIS HA H 5.062 0.020 1 150 32 32 HIS HB2 H 3.123 0.020 2 151 32 32 HIS HB3 H 3.158 0.020 2 152 32 32 HIS HD2 H 7.017 0.020 1 153 32 32 HIS HE1 H 8.403 0.020 1 154 33 33 LYS H H 9.275 0.020 1 155 33 33 LYS HA H 4.362 0.020 1 156 33 33 LYS HB2 H 1.662 0.020 2 157 33 33 LYS HB3 H 1.895 0.020 2 158 33 33 LYS HG2 H 1.581 0.020 1 159 33 33 LYS HG3 H 1.581 0.020 1 160 33 33 LYS HD2 H 1.775 0.020 1 161 33 33 LYS HD3 H 1.775 0.020 1 162 33 33 LYS HE2 H 3.132 0.020 1 163 33 33 LYS HE3 H 3.132 0.020 1 164 33 33 LYS HZ H 7.135 0.020 1 165 34 34 CYS H H 9.281 0.020 1 166 34 34 CYS HA H 5.465 0.020 1 167 34 34 CYS HB2 H 3.225 0.020 2 168 34 34 CYS HB3 H 3.340 0.020 2 169 35 35 ASN H H 7.743 0.020 1 170 35 35 ASN HA H 4.885 0.020 1 171 35 35 ASN HB2 H 2.902 0.020 2 172 35 35 ASN HB3 H 3.256 0.020 2 173 35 35 ASN HD21 H 7.058 0.020 2 174 35 35 ASN HD22 H 7.989 0.020 2 175 36 36 ASP H H 8.716 0.020 1 176 36 36 ASP HA H 4.894 0.020 1 177 36 36 ASP HB2 H 2.646 0.020 2 178 36 36 ASP HB3 H 2.836 0.020 2 179 37 37 GLU H H 7.839 0.020 1 180 37 37 GLU HA H 4.125 0.020 1 181 37 37 GLU HB2 H 1.843 0.020 1 182 37 37 GLU HB3 H 1.843 0.020 1 183 37 37 GLU HG2 H 2.169 0.020 1 184 37 37 GLU HG3 H 2.169 0.020 1 185 38 38 TYR H H 8.568 0.020 1 186 38 38 TYR HA H 4.588 0.020 1 187 38 38 TYR HB2 H 2.844 0.020 1 188 38 38 TYR HB3 H 2.844 0.020 1 189 38 38 TYR HD1 H 7.016 0.020 1 190 38 38 TYR HD2 H 7.016 0.020 1 191 38 38 TYR HE1 H 6.702 0.020 1 192 38 38 TYR HE2 H 6.702 0.020 1 193 39 39 ASN H H 8.153 0.020 1 194 39 39 ASN HA H 4.391 0.020 1 195 39 39 ASN HB2 H 2.293 0.020 2 196 39 39 ASN HB3 H 2.418 0.020 2 197 39 39 ASN HD21 H 6.616 0.020 2 198 39 39 ASN HD22 H 7.393 0.020 2 199 40 40 ILE H H 8.117 0.020 1 200 40 40 ILE HA H 3.858 0.020 1 201 40 40 ILE HB H 1.826 0.020 1 202 40 40 ILE HG12 H 1.082 0.020 2 203 40 40 ILE HG13 H 1.312 0.020 2 204 40 40 ILE HG2 H 0.817 0.020 1 205 40 40 ILE HD1 H 0.768 0.020 1 206 41 41 ALA H H 8.357 0.020 1 207 41 41 ALA HA H 4.295 0.020 1 208 41 41 ALA HB H 1.305 0.020 1 209 42 42 TYR H H 7.118 0.020 1 210 42 42 TYR HA H 5.013 0.020 1 211 42 42 TYR HB2 H 2.657 0.020 2 212 42 42 TYR HB3 H 2.841 0.020 2 213 42 42 TYR HD1 H 6.675 0.020 1 214 42 42 TYR HD2 H 6.675 0.020 1 215 42 42 TYR HE1 H 6.609 0.020 1 216 42 42 TYR HE2 H 6.609 0.020 1 217 43 43 GLU H H 8.681 0.020 1 218 43 43 GLU HA H 4.470 0.020 1 219 43 43 GLU HB2 H 1.739 0.020 2 220 43 43 GLU HB3 H 1.864 0.020 2 221 43 43 GLU HG2 H 2.297 0.020 2 222 43 43 GLU HG3 H 2.443 0.020 2 223 44 44 CYS H H 8.950 0.020 1 224 44 44 CYS HA H 5.043 0.020 1 225 44 44 CYS HB2 H 2.846 0.020 2 226 44 44 CYS HB3 H 2.900 0.020 2 227 45 45 CYS H H 8.911 0.020 1 228 45 45 CYS HA H 5.587 0.020 1 229 45 45 CYS HB2 H 2.916 0.020 2 230 45 45 CYS HB3 H 3.224 0.020 2 231 46 46 LYS H H 9.153 0.020 1 232 46 46 LYS HA H 4.937 0.020 1 233 46 46 LYS HB2 H 1.571 0.020 1 234 46 46 LYS HB3 H 1.571 0.020 1 235 46 46 LYS HG2 H 1.464 0.020 1 236 46 46 LYS HG3 H 1.464 0.020 1 237 46 46 LYS HD2 H 1.722 0.020 1 238 46 46 LYS HD3 H 1.722 0.020 1 239 46 46 LYS HE2 H 2.941 0.020 1 240 46 46 LYS HE3 H 2.941 0.020 1 241 46 46 LYS HZ H 6.928 0.020 1 242 47 47 GLN H H 8.404 0.020 1 243 47 47 GLN HA H 4.763 0.020 1 244 47 47 GLN HB2 H 0.367 0.020 2 245 47 47 GLN HB3 H 0.738 0.020 2 246 47 47 GLN HG2 H 1.226 0.020 2 247 47 47 GLN HG3 H 3.110 0.020 2 248 47 47 GLN HE21 H 7.134 0.020 2 249 47 47 GLN HE22 H 7.540 0.020 2 stop_ save_