data_7123 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical shifts assignment of BR2, a toxin extracted from the venom of thespider Brachypelma runahui ; _BMRB_accession_number 7123 _BMRB_flat_file_name bmr7123.str _Entry_type original _Submission_date 2006-05-19 _Accession_date 2006-05-19 _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 BERNARD cedric . . 2 DARBON Herve . . 3 CORZO Gerardo . . 4 POSSANI Lourival D. . 5 ALAGON Alejandro C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 233 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-21 original author . stop_ _Original_release_date 2007-11-21 save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H chemical shifts assignment of BR2, a toxin isolated from the venom of the spider Brachypelma runahui' _Citation_status 'in preparation' _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 BERNARD cedric . . 2 DARBON Herve . . 3 CORZO Gerardo . . 4 POSSANI Lourival D. . 5 ALAGON Alejandro C. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BR2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BR2 $BR2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BR2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BR2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; IFECVFSCDIKKEGKPCKPK GEKKCTGGWRCKIKLCLKI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ILE 2 2 PHE 3 3 GLU 4 4 CYS 5 5 VAL 6 6 PHE 7 7 SER 8 8 CYS 9 9 ASP 10 10 ILE 11 11 LYS 12 12 LYS 13 13 GLU 14 14 GLY 15 15 LYS 16 16 PRO 17 17 CYS 18 18 LYS 19 19 PRO 20 20 LYS 21 21 GLY 22 22 GLU 23 23 LYS 24 24 LYS 25 25 CYS 26 26 THR 27 27 GLY 28 28 GLY 29 29 TRP 30 30 ARG 31 31 CYS 32 32 LYS 33 33 ILE 34 34 LYS 35 35 LEU 36 36 CYS 37 37 LEU 38 38 LYS 39 39 ILE 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 PDB 2KGH "Solution Structure Of Brachyperma Ruhnaui Toxin 2" 100.00 39 100.00 100.00 1.10e-16 SP P85497 "RecName: Full=U1-theraphotoxin-Ba1a; Short=U1-TRTX-Ba1a; AltName: Full=Venom peptide 1 [Brachypelma ruhnaui]" 100.00 39 97.44 97.44 5.81e-16 SP P85504 "RecName: Full=U1-theraphotoxin-Ba1b; Short=U1-TRTX-Ba1b; AltName: Full=Venom peptide 2 [Brachypelma ruhnaui]" 100.00 39 100.00 100.00 1.10e-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 $BR2 'Brachypelma runahui' . Eukaryota Metazoa Brachypelma runahui 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 $BR2 '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 $BR2 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500Mhz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AMX 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-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-COSY _Sample_label $sample_1 save_ save_2D-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 300 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation1 $citation1 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name BR2 _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 ILE HA H 3.727 0.000 1 2 1 1 ILE HB H 1.877 0.000 1 3 1 1 ILE HG12 H 0.882 0.000 2 4 1 1 ILE HG13 H 0.833 0.000 2 5 1 1 ILE HD1 H 1.107 0.000 1 6 2 2 PHE H H 8.493 0.000 1 7 2 2 PHE HA H 4.624 0.000 1 8 2 2 PHE HB2 H 2.902 0.000 2 9 2 2 PHE HB3 H 2.791 0.000 2 10 2 2 PHE HD1 H 7.157 0.000 1 11 2 2 PHE HD2 H 7.157 0.000 1 12 3 3 GLU H H 8.374 0.000 1 13 3 3 GLU HA H 4.441 0.000 1 14 3 3 GLU HB2 H 1.919 0.000 2 15 3 3 GLU HB3 H 1.796 0.000 2 16 3 3 GLU HG2 H 2.291 0.000 1 17 3 3 GLU HG3 H 2.291 0.000 1 18 4 4 CYS H H 8.481 0.000 1 19 4 4 CYS HA H 4.718 0.000 1 20 4 4 CYS HB2 H 2.400 0.000 1 21 4 4 CYS HB3 H 2.400 0.000 1 22 5 5 VAL H H 8.501 0.000 1 23 5 5 VAL HA H 4.190 0.000 1 24 5 5 VAL HB H 2.167 0.000 1 25 5 5 VAL HG1 H 0.727 0.000 2 26 5 5 VAL HG2 H 0.915 0.000 2 27 6 6 PHE H H 8.607 0.000 1 28 6 6 PHE HA H 4.533 0.000 1 29 6 6 PHE HB2 H 3.110 0.000 2 30 6 6 PHE HB3 H 3.031 0.000 2 31 6 6 PHE HD1 H 7.191 0.000 1 32 6 6 PHE HD2 H 7.191 0.000 1 33 6 6 PHE HE1 H 7.268 0.000 1 34 6 6 PHE HE2 H 7.268 0.000 1 35 7 7 SER H H 7.608 0.000 1 36 7 7 SER HA H 4.449 0.000 1 37 7 7 SER HB2 H 3.697 0.000 1 38 7 7 SER HB3 H 3.697 0.000 1 39 8 8 CYS H H 8.891 0.000 1 40 8 8 CYS HA H 4.452 0.000 1 41 8 8 CYS HB2 H 2.863 0.000 2 42 8 8 CYS HB3 H 2.179 0.000 2 43 9 9 ASP H H 6.958 0.000 1 44 9 9 ASP HA H 4.224 0.000 1 45 9 9 ASP HB2 H 3.020 0.000 2 46 9 9 ASP HB3 H 2.970 0.000 2 47 10 10 ILE H H 8.912 0.000 1 48 10 10 ILE HA H 4.005 0.000 1 49 10 10 ILE HB H 1.805 0.000 1 50 10 10 ILE HG12 H 0.899 0.000 1 51 10 10 ILE HG13 H 0.899 0.000 1 52 10 10 ILE HG2 H 0.892 0.000 1 53 11 11 LYS H H 7.941 0.000 1 54 11 11 LYS HA H 4.151 0.000 1 55 11 11 LYS HB2 H 1.858 0.000 1 56 11 11 LYS HB3 H 1.858 0.000 1 57 11 11 LYS HG2 H 1.463 0.000 2 58 11 11 LYS HG3 H 1.380 0.000 2 59 11 11 LYS HD2 H 1.623 0.000 1 60 11 11 LYS HD3 H 1.623 0.000 1 61 11 11 LYS HE2 H 2.922 0.000 1 62 11 11 LYS HE3 H 2.922 0.000 1 63 12 12 LYS H H 7.803 0.000 1 64 12 12 LYS HA H 4.306 0.000 1 65 12 12 LYS HB2 H 2.279 0.000 1 66 12 12 LYS HB3 H 2.279 0.000 1 67 12 12 LYS HG2 H 1.511 0.000 2 68 12 12 LYS HG3 H 1.376 0.000 2 69 12 12 LYS HE2 H 2.909 0.000 1 70 12 12 LYS HE3 H 2.909 0.000 1 71 13 13 GLU H H 7.175 0.000 1 72 13 13 GLU HA H 3.835 0.000 1 73 13 13 GLU HB2 H 2.401 0.000 1 74 13 13 GLU HB3 H 2.401 0.000 1 75 13 13 GLU HG2 H 1.853 0.000 1 76 13 13 GLU HG3 H 1.853 0.000 1 77 14 14 GLY H H 9.150 0.000 1 78 14 14 GLY HA2 H 4.267 0.000 2 79 14 14 GLY HA3 H 3.638 0.000 2 80 15 15 LYS H H 8.103 0.000 1 81 15 15 LYS HA H 4.566 0.000 1 82 15 15 LYS HB2 H 1.900 0.000 2 83 15 15 LYS HB3 H 1.777 0.000 2 84 15 15 LYS HG2 H 1.293 0.000 1 85 15 15 LYS HG3 H 1.293 0.000 1 86 16 16 PRO HA H 4.986 0.000 1 87 16 16 PRO HB2 H 2.192 0.000 2 88 16 16 PRO HB3 H 2.133 0.000 2 89 16 16 PRO HG2 H 1.783 0.000 1 90 16 16 PRO HG3 H 1.783 0.000 1 91 16 16 PRO HD2 H 3.929 0.000 2 92 16 16 PRO HD3 H 3.704 0.000 2 93 17 17 CYS H H 8.219 0.000 1 94 17 17 CYS HA H 5.046 0.000 1 95 17 17 CYS HB2 H 2.926 0.000 1 96 17 17 CYS HB3 H 2.926 0.000 1 97 18 18 LYS H H 8.025 0.000 1 98 18 18 LYS HA H 4.578 0.000 1 99 18 18 LYS HB2 H 1.606 0.000 1 100 18 18 LYS HB3 H 1.606 0.000 1 101 18 18 LYS HG2 H 1.310 0.000 2 102 18 18 LYS HG3 H 1.092 0.000 2 103 18 18 LYS HD2 H 1.234 0.000 1 104 18 18 LYS HD3 H 1.234 0.000 1 105 18 18 LYS HE2 H 2.613 0.000 1 106 18 18 LYS HE3 H 2.613 0.000 1 107 19 19 PRO HA H 4.023 0.000 1 108 19 19 PRO HB2 H 1.254 0.000 2 109 19 19 PRO HB3 H 1.156 0.000 2 110 19 19 PRO HG2 H 0.538 0.000 2 111 19 19 PRO HG3 H -0.089 0.000 2 112 19 19 PRO HD2 H 2.823 0.000 1 113 19 19 PRO HD3 H 2.823 0.000 1 114 20 20 LYS H H 8.169 0.000 1 115 20 20 LYS HA H 3.834 0.000 1 116 20 20 LYS HB2 H 1.672 0.000 2 117 20 20 LYS HB3 H 1.586 0.000 2 118 20 20 LYS HG2 H 1.250 0.000 1 119 20 20 LYS HG3 H 1.250 0.000 1 120 20 20 LYS HD2 H 1.146 0.000 1 121 20 20 LYS HD3 H 1.146 0.000 1 122 21 21 GLY H H 8.562 0.000 1 123 21 21 GLY HA2 H 3.972 0.000 2 124 21 21 GLY HA3 H 3.593 0.000 2 125 22 22 GLU H H 7.364 0.000 1 126 22 22 GLU HA H 4.401 0.000 1 127 22 22 GLU HB2 H 2.087 0.000 2 128 22 22 GLU HB3 H 1.936 0.000 2 129 22 22 GLU HG2 H 1.489 0.000 1 130 22 22 GLU HG3 H 1.489 0.000 1 131 23 23 LYS H H 8.547 0.000 1 132 23 23 LYS HA H 4.159 0.000 1 133 23 23 LYS HB2 H 1.644 0.000 1 134 23 23 LYS HB3 H 1.644 0.000 1 135 23 23 LYS HG2 H 1.789 0.000 2 136 23 23 LYS HG3 H 1.559 0.000 2 137 23 23 LYS HD2 H 1.400 0.000 2 138 23 23 LYS HD3 H 1.300 0.000 2 139 24 24 LYS H H 7.851 0.000 1 140 24 24 LYS HA H 4.419 0.000 1 141 24 24 LYS HB2 H 1.656 0.000 1 142 24 24 LYS HB3 H 1.656 0.000 1 143 24 24 LYS HG2 H 1.268 0.000 1 144 24 24 LYS HG3 H 1.268 0.000 1 145 24 24 LYS HD2 H 1.571 0.000 1 146 24 24 LYS HD3 H 1.571 0.000 1 147 25 25 CYS H H 8.915 0.000 1 148 25 25 CYS HA H 4.615 0.000 1 149 25 25 CYS HB2 H 3.123 0.000 2 150 25 25 CYS HB3 H 2.865 0.000 2 151 26 26 THR H H 8.453 0.000 1 152 26 26 THR HA H 4.431 0.000 1 153 26 26 THR HG2 H 1.177 0.000 1 154 27 27 GLY H H 8.437 0.000 1 155 27 27 GLY HA2 H 3.675 0.000 2 156 27 27 GLY HA3 H 3.317 0.000 2 157 28 28 GLY H H 8.407 0.000 1 158 28 28 GLY HA2 H 3.826 0.000 2 159 28 28 GLY HA3 H 3.592 0.000 2 160 29 29 TRP H H 7.815 0.000 1 161 29 29 TRP HA H 5.024 0.000 1 162 29 29 TRP HB2 H 3.178 0.000 2 163 29 29 TRP HB3 H 3.030 0.000 2 164 29 29 TRP HD1 H 6.874 0.000 1 165 29 29 TRP HE1 H 9.995 0.000 1 166 29 29 TRP HE3 H 7.249 0.000 1 167 29 29 TRP HZ2 H 7.094 0.000 1 168 29 29 TRP HZ3 H 7.094 0.000 1 169 29 29 TRP HH2 H 7.348 0.000 1 170 30 30 ARG H H 9.163 0.000 1 171 30 30 ARG HA H 5.147 0.000 1 172 30 30 ARG HB2 H 1.461 0.000 2 173 30 30 ARG HB3 H 1.290 0.000 2 174 30 30 ARG HG2 H 1.395 0.000 2 175 30 30 ARG HG3 H 1.188 0.000 2 176 30 30 ARG HD2 H 3.092 0.000 2 177 30 30 ARG HD3 H 2.905 0.000 2 178 30 30 ARG HE H 7.167 0.000 1 179 31 31 CYS H H 8.475 0.000 1 180 31 31 CYS HA H 5.014 0.000 1 181 31 31 CYS HB2 H 2.970 0.000 1 182 31 31 CYS HB3 H 2.970 0.000 1 183 32 32 LYS H H 9.613 0.000 1 184 32 32 LYS HA H 4.500 0.000 1 185 32 32 LYS HB2 H 1.790 0.000 1 186 32 32 LYS HB3 H 1.790 0.000 1 187 32 32 LYS HG2 H 1.562 0.000 1 188 32 32 LYS HG3 H 1.562 0.000 1 189 32 32 LYS HD2 H 1.281 0.000 1 190 32 32 LYS HD3 H 1.281 0.000 1 191 33 33 ILE H H 7.832 0.000 1 192 33 33 ILE HA H 3.975 0.000 1 193 33 33 ILE HB H 1.702 0.000 1 194 33 33 ILE HG12 H 0.904 0.000 1 195 33 33 ILE HG13 H 0.904 0.000 1 196 33 33 ILE HD1 H 1.357 0.000 1 197 34 34 LYS H H 9.070 0.000 1 198 34 34 LYS HA H 2.959 0.000 1 199 34 34 LYS HB2 H 2.268 0.000 1 200 34 34 LYS HB3 H 2.268 0.000 1 201 34 34 LYS HG2 H 0.909 0.000 1 202 34 34 LYS HG3 H 0.909 0.000 1 203 34 34 LYS HD2 H 1.004 0.000 1 204 34 34 LYS HD3 H 1.004 0.000 1 205 35 35 LEU H H 7.912 0.000 1 206 35 35 LEU HA H 4.507 0.000 1 207 35 35 LEU HB2 H 1.773 0.000 2 208 35 35 LEU HB3 H 1.554 0.000 2 209 35 35 LEU HG H 1.256 0.000 1 210 35 35 LEU HD1 H 0.910 0.000 2 211 35 35 LEU HD2 H 0.792 0.000 2 212 36 36 CYS H H 8.629 0.000 1 213 36 36 CYS HA H 4.892 0.000 1 214 36 36 CYS HB2 H 2.840 0.000 2 215 36 36 CYS HB3 H 2.695 0.000 2 216 37 37 LEU H H 8.077 0.000 1 217 37 37 LEU HA H 4.946 0.000 1 218 37 37 LEU HB2 H 1.460 0.000 1 219 37 37 LEU HB3 H 1.460 0.000 1 220 38 38 LYS H H 8.007 0.000 1 221 38 38 LYS HA H 3.456 0.000 1 222 38 38 LYS HB2 H 1.138 0.000 2 223 38 38 LYS HB3 H 1.066 0.000 2 224 38 38 LYS HG2 H 0.713 0.000 2 225 38 38 LYS HG3 H 0.212 0.000 2 226 38 38 LYS HD2 H 0.306 0.000 1 227 38 38 LYS HD3 H 0.306 0.000 1 228 39 39 ILE H H 7.787 0.000 1 229 39 39 ILE HA H 4.014 0.000 1 230 39 39 ILE HB H 1.735 0.000 1 231 39 39 ILE HG12 H 0.717 0.000 1 232 39 39 ILE HG13 H 0.717 0.000 1 233 39 39 ILE HG2 H 0.955 0.000 1 stop_ save_