data_34212 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of purotoxin-6 ; _BMRB_accession_number 34212 _BMRB_flat_file_name bmr34212.str _Entry_type original _Submission_date 2017-12-04 _Accession_date 2017-12-04 _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 Nadezhdin K. D. . 2 Oparin P. B. . 3 Vassilevski A. A. . 4 Arseniev A. S. . 5 Grishin E. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 "13C chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-14 original BMRB . stop_ _Original_release_date 2018-12-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of purotoxin-6 ; _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 Nadezhdin K. D. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 purotoxin-6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3327.023 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; GYCATKGIKCNDIHCCSGLK CDSKRKVCVKG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 TYR 3 CYS 4 ALA 5 THR 6 LYS 7 GLY 8 ILE 9 LYS 10 CYS 11 ASN 12 ASP 13 ILE 14 HIS 15 CYS 16 CYS 17 SER 18 GLY 19 LEU 20 LYS 21 CYS 22 ASP 23 SER 24 LYS 25 ARG 26 LYS 27 VAL 28 CYS 29 VAL 30 LYS 31 GLY 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 $entity_1 'Thomisus onustus' 1872008 Eukaryota Metazoa Thomisus onustus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid pET-32b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.6 mM purotoxin-6, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.6 mM purotoxin-6, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 3.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 3.0 . pD pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _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 water H 1 protons ppm 4.75 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 3.799 0.000 . 2 1 1 GLY HA3 H 3.799 0.000 . 3 1 1 GLY CA C 40.527 0.000 . 4 2 2 TYR H H 8.521 0.000 . 5 2 2 TYR HA H 4.644 0.000 . 6 2 2 TYR HB2 H 3.001 0.000 . 7 2 2 TYR HB3 H 2.932 0.000 . 8 2 2 TYR HD1 H 7.084 0.000 . 9 2 2 TYR HD2 H 7.084 0.000 . 10 2 2 TYR HE1 H 6.786 0.000 . 11 2 2 TYR HE2 H 6.786 0.000 . 12 2 2 TYR CB C 36.470 0.000 . 13 3 3 CYS H H 7.612 0.000 . 14 3 3 CYS HA H 4.709 0.000 . 15 3 3 CYS HB2 H 2.808 0.000 . 16 3 3 CYS HB3 H 2.889 0.000 . 17 3 3 CYS CB C 40.945 0.000 . 18 4 4 ALA H H 8.645 0.000 . 19 4 4 ALA HA H 4.394 0.000 . 20 4 4 ALA HB H 1.217 0.000 . 21 4 4 ALA CA C 49.008 0.000 . 22 4 4 ALA CB C 17.873 0.000 . 23 5 5 THR H H 6.867 0.000 . 24 5 5 THR HA H 4.069 0.000 . 25 5 5 THR HB H 4.511 0.000 . 26 5 5 THR HG2 H 1.224 0.000 . 27 5 5 THR CA C 58.781 0.000 . 28 5 5 THR CB C 66.490 0.000 . 29 5 5 THR CG2 C 19.669 0.000 . 30 6 6 LYS H H 8.108 0.000 . 31 6 6 LYS HA H 3.521 0.000 . 32 6 6 LYS HB2 H 1.728 0.000 . 33 6 6 LYS HB3 H 1.728 0.000 . 34 6 6 LYS HG2 H 1.376 0.000 . 35 6 6 LYS HG3 H 1.376 0.000 . 36 6 6 LYS HD2 H 1.626 0.000 . 37 6 6 LYS HD3 H 1.626 0.000 . 38 6 6 LYS HE2 H 2.966 0.000 . 39 6 6 LYS HE3 H 2.966 0.000 . 40 6 6 LYS HZ H 7.574 0.000 . 41 6 6 LYS CA C 56.471 0.000 . 42 6 6 LYS CB C 29.566 0.000 . 43 6 6 LYS CG C 21.922 0.000 . 44 7 7 GLY H H 9.385 0.000 . 45 7 7 GLY HA2 H 4.237 0.000 . 46 7 7 GLY HA3 H 3.445 0.000 . 47 7 7 GLY CA C 42.564 0.000 . 48 8 8 ILE H H 7.735 0.000 . 49 8 8 ILE HA H 4.237 0.000 . 50 8 8 ILE HB H 2.206 0.000 . 51 8 8 ILE HG12 H 1.274 0.000 . 52 8 8 ILE HG13 H 1.203 0.000 . 53 8 8 ILE HG2 H 1.139 0.000 . 54 8 8 ILE HD1 H 0.722 0.000 . 55 8 8 ILE CA C 55.315 0.000 . 56 8 8 ILE CB C 33.045 0.000 . 57 8 8 ILE CG1 C 25.034 0.000 . 58 8 8 ILE CG2 C 14.488 0.000 . 59 8 8 ILE CD1 C 6.785 0.000 . 60 9 9 LYS H H 7.992 0.000 . 61 9 9 LYS HA H 4.786 0.000 . 62 9 9 LYS HB2 H 2.033 0.000 . 63 9 9 LYS HB3 H 1.886 0.000 . 64 9 9 LYS HG2 H 1.728 0.000 . 65 9 9 LYS HG3 H 1.573 0.000 . 66 9 9 LYS HD2 H 1.749 0.000 . 67 9 9 LYS HD3 H 1.749 0.000 . 68 9 9 LYS HE2 H 3.022 0.000 . 69 9 9 LYS HE3 H 3.022 0.000 . 70 9 9 LYS HZ H 7.473 0.000 . 71 9 9 LYS CA C 54.920 0.000 . 72 9 9 LYS CB C 30.310 0.000 . 73 9 9 LYS CG C 22.259 0.000 . 74 9 9 LYS CD C 26.467 0.000 . 75 9 9 LYS CE C 39.241 0.000 . 76 10 10 CYS H H 8.150 0.000 . 77 10 10 CYS HA H 5.296 0.000 . 78 10 10 CYS HB2 H 3.714 0.000 . 79 10 10 CYS HB3 H 2.919 0.000 . 80 10 10 CYS CA C 52.016 0.000 . 81 10 10 CYS CB C 40.806 0.000 . 82 11 11 ASN H H 8.230 0.000 . 83 11 11 ASN HA H 4.337 0.000 . 84 11 11 ASN HB2 H 2.679 0.000 . 85 11 11 ASN HB3 H 2.679 0.000 . 86 11 11 ASN HD21 H 7.730 0.000 . 87 11 11 ASN HD22 H 6.919 0.000 . 88 11 11 ASN CA C 53.677 0.000 . 89 11 11 ASN CB C 35.049 0.000 . 90 12 12 ASP H H 8.360 0.000 . 91 12 12 ASP HA H 4.801 0.000 . 92 12 12 ASP HB2 H 2.795 0.000 . 93 12 12 ASP HB3 H 2.769 0.000 . 94 12 12 ASP CA C 50.192 0.000 . 95 12 12 ASP CB C 36.783 0.000 . 96 13 13 ILE H H 7.206 0.000 . 97 13 13 ILE HA H 4.267 0.000 . 98 13 13 ILE HB H 1.740 0.000 . 99 13 13 ILE HG12 H 1.153 0.000 . 100 13 13 ILE HG13 H 1.431 0.000 . 101 13 13 ILE HG2 H 0.852 0.000 . 102 13 13 ILE HD1 H 0.759 0.000 . 103 13 13 ILE CA C 56.955 0.000 . 104 13 13 ILE CB C 37.876 0.000 . 105 13 13 ILE CG1 C 24.596 0.000 . 106 13 13 ILE CG2 C 14.728 0.000 . 107 13 13 ILE CD1 C 10.903 0.000 . 108 14 14 HIS H H 8.148 0.000 . 109 14 14 HIS HA H 4.716 0.000 . 110 14 14 HIS HB2 H 3.217 0.000 . 111 14 14 HIS HB3 H 3.217 0.000 . 112 14 14 HIS HD2 H 7.325 0.000 . 113 14 14 HIS HE1 H 8.588 0.000 . 114 14 14 HIS CA C 55.549 0.000 . 115 14 14 HIS CB C 26.446 0.000 . 116 15 15 CYS H H 9.132 0.000 . 117 15 15 CYS HA H 5.073 0.000 . 118 15 15 CYS HB2 H 3.084 0.000 . 119 15 15 CYS HB3 H 2.454 0.000 . 120 15 15 CYS CA C 53.043 0.000 . 121 15 15 CYS CB C 37.855 0.000 . 122 16 16 CYS H H 9.234 0.000 . 123 16 16 CYS HA H 4.507 0.000 . 124 16 16 CYS HB2 H 3.389 0.000 . 125 16 16 CYS HB3 H 2.437 0.000 . 126 16 16 CYS CA C 51.284 0.000 . 127 16 16 CYS CB C 37.411 0.000 . 128 17 17 SER H H 8.238 0.000 . 129 17 17 SER HA H 4.188 0.000 . 130 17 17 SER HB2 H 3.825 0.000 . 131 17 17 SER HB3 H 3.825 0.000 . 132 17 17 SER CA C 57.556 0.000 . 133 17 17 SER CB C 60.426 0.000 . 134 18 18 GLY H H 8.829 0.000 . 135 18 18 GLY HA2 H 4.257 0.000 . 136 18 18 GLY HA3 H 3.657 0.000 . 137 18 18 GLY CA C 42.261 0.000 . 138 19 19 LEU H H 7.776 0.000 . 139 19 19 LEU HA H 5.084 0.000 . 140 19 19 LEU HB2 H 2.102 0.000 . 141 19 19 LEU HB3 H 1.223 0.000 . 142 19 19 LEU HG H 1.375 0.000 . 143 19 19 LEU HD1 H 0.767 0.000 . 144 19 19 LEU HD2 H 0.643 0.000 . 145 19 19 LEU CA C 50.238 0.000 . 146 19 19 LEU CB C 42.260 0.000 . 147 19 19 LEU CG C 24.031 0.000 . 148 19 19 LEU CD1 C 24.182 0.000 . 149 19 19 LEU CD2 C 20.210 0.000 . 150 20 20 LYS H H 9.351 0.000 . 151 20 20 LYS HA H 4.588 0.000 . 152 20 20 LYS HB2 H 1.630 0.000 . 153 20 20 LYS HB3 H 1.630 0.000 . 154 20 20 LYS HG2 H 1.180 0.000 . 155 20 20 LYS HG3 H 1.180 0.000 . 156 20 20 LYS HE2 H 2.931 0.000 . 157 20 20 LYS HE3 H 2.931 0.000 . 158 20 20 LYS HZ H 7.521 0.000 . 159 20 20 LYS CG C 21.632 0.000 . 160 20 20 LYS CE C 39.447 0.000 . 161 21 21 CYS H H 8.984 0.000 . 162 21 21 CYS HA H 4.694 0.000 . 163 21 21 CYS HB2 H 3.200 0.000 . 164 21 21 CYS HB3 H 2.879 0.000 . 165 21 21 CYS CB C 35.683 0.000 . 166 22 22 ASP H H 8.468 0.000 . 167 22 22 ASP HA H 4.389 0.000 . 168 22 22 ASP HB2 H 2.891 0.000 . 169 22 22 ASP HB3 H 2.623 0.000 . 170 22 22 ASP CA C 53.279 0.000 . 171 22 22 ASP CB C 41.624 0.000 . 172 23 23 SER H H 8.819 0.000 . 173 23 23 SER HA H 4.057 0.000 . 174 23 23 SER HB2 H 3.923 0.000 . 175 23 23 SER HB3 H 3.923 0.000 . 176 23 23 SER CA C 57.462 0.000 . 177 23 23 SER CB C 60.519 0.000 . 178 24 24 LYS H H 7.910 0.000 . 179 24 24 LYS HA H 4.361 0.000 . 180 24 24 LYS HB2 H 1.875 0.000 . 181 24 24 LYS HB3 H 1.875 0.000 . 182 24 24 LYS HG2 H 1.461 0.000 . 183 24 24 LYS HG3 H 1.345 0.000 . 184 24 24 LYS HD2 H 1.666 0.000 . 185 24 24 LYS HD3 H 1.666 0.000 . 186 24 24 LYS HE2 H 2.963 0.000 . 187 24 24 LYS HE3 H 2.963 0.000 . 188 24 24 LYS HZ H 7.488 0.000 . 189 24 24 LYS CA C 55.216 0.000 . 190 24 24 LYS CB C 30.592 0.000 . 191 24 24 LYS CG C 22.394 0.000 . 192 24 24 LYS CD C 26.137 0.000 . 193 25 25 ARG H H 9.059 0.000 . 194 25 25 ARG HA H 4.183 0.000 . 195 25 25 ARG HB2 H 1.495 0.000 . 196 25 25 ARG HB3 H 1.961 0.000 . 197 25 25 ARG HG2 H 1.644 0.000 . 198 25 25 ARG HG3 H 1.644 0.000 . 199 25 25 ARG HD2 H 3.152 0.000 . 200 25 25 ARG HD3 H 3.087 0.000 . 201 25 25 ARG HE H 7.068 0.000 . 202 25 25 ARG CA C 54.089 0.000 . 203 25 25 ARG CB C 29.592 0.000 . 204 25 25 ARG CD C 40.916 0.000 . 205 26 26 LYS H H 8.302 0.000 . 206 26 26 LYS HA H 4.006 0.000 . 207 26 26 LYS HB2 H 1.994 0.000 . 208 26 26 LYS HB3 H 1.650 0.000 . 209 26 26 LYS HG2 H 1.302 0.000 . 210 26 26 LYS HG3 H 1.205 0.000 . 211 26 26 LYS HD2 H 1.442 0.000 . 212 26 26 LYS HD3 H 1.442 0.000 . 213 26 26 LYS HE2 H 2.972 0.000 . 214 26 26 LYS HE3 H 2.972 0.000 . 215 26 26 LYS HZ H 7.481 0.000 . 216 26 26 LYS CA C 53.659 0.000 . 217 26 26 LYS CB C 26.465 0.000 . 218 26 26 LYS CG C 21.930 0.000 . 219 26 26 LYS CD C 26.296 0.000 . 220 27 27 VAL H H 6.544 0.000 . 221 27 27 VAL HA H 4.880 0.000 . 222 27 27 VAL HB H 1.514 0.000 . 223 27 27 VAL HG1 H 0.736 0.000 . 224 27 27 VAL HG2 H 0.593 0.000 . 225 27 27 VAL CA C 56.164 0.000 . 226 27 27 VAL CB C 33.685 0.000 . 227 27 27 VAL CG1 C 18.627 0.000 . 228 27 27 VAL CG2 C 15.629 0.000 . 229 28 28 CYS H H 8.037 0.000 . 230 28 28 CYS HA H 5.156 0.000 . 231 28 28 CYS HB2 H 3.154 0.000 . 232 28 28 CYS HB3 H 2.644 0.000 . 233 28 28 CYS CA C 53.337 0.000 . 234 28 28 CYS CB C 37.939 0.000 . 235 29 29 VAL H H 9.719 0.000 . 236 29 29 VAL HA H 4.663 0.000 . 237 29 29 VAL HB H 2.340 0.000 . 238 29 29 VAL HG1 H 0.958 0.000 . 239 29 29 VAL HG2 H 0.897 0.000 . 240 29 29 VAL CB C 33.181 0.000 . 241 29 29 VAL CG1 C 18.665 0.000 . 242 29 29 VAL CG2 C 15.829 0.000 . 243 30 30 LYS H H 8.615 0.000 . 244 30 30 LYS HA H 4.227 0.000 . 245 30 30 LYS HB2 H 1.825 0.000 . 246 30 30 LYS HB3 H 1.698 0.000 . 247 30 30 LYS HG2 H 1.495 0.000 . 248 30 30 LYS HG3 H 1.495 0.000 . 249 30 30 LYS HE2 H 2.988 0.000 . 250 30 30 LYS HE3 H 2.988 0.000 . 251 30 30 LYS CA C 55.314 0.000 . 252 30 30 LYS CB C 30.103 0.000 . 253 30 30 LYS CG C 22.089 0.000 . 254 31 31 GLY H H 8.172 0.000 . 255 31 31 GLY HA2 H 3.864 0.000 . 256 31 31 GLY HA3 H 3.718 0.000 . 257 31 31 GLY CA C 42.243 0.000 . stop_ save_