data_19813 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of BmKTX-D19K/K6D ; _BMRB_accession_number 19813 _BMRB_flat_file_name bmr19813.str _Entry_type original _Submission_date 2014-02-24 _Accession_date 2014-02-24 _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 Hong Jing . . 2 Lin Donghai . . 3 Chen Zongyun . . 4 Wu Yingliang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 216 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-23 original author . stop_ _Original_release_date 2015-02-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of BmKTX-D19K/K6D' _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 Hong Jing . . 2 Lin Donghai . . 3 Chen Zongyun . . 4 Wu Yingliang . . stop_ _Journal_abbreviation 'Not known' _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 BmKTX-D19K/K6D _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3977.839 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; VGINVDCKHSGQCLKPCKKA GMRFGKCINGKCDCTPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 VAL 2 2 GLY 3 3 ILE 4 4 ASN 5 5 VAL 6 6 ASP 7 7 CYS 8 8 LYS 9 9 HIS 10 10 SER 11 11 GLY 12 12 GLN 13 13 CYS 14 14 LEU 15 15 LYS 16 16 PRO 17 17 CYS 18 18 LYS 19 19 LYS 20 20 ALA 21 21 GLY 22 22 MET 23 23 ARG 24 24 PHE 25 25 GLY 26 26 LYS 27 27 CYS 28 28 ILE 29 29 ASN 30 30 GLY 31 31 LYS 32 32 CYS 33 33 ASP 34 34 CYS 35 35 THR 36 36 PRO 37 37 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 19810 entity 100.00 37 97.30 97.30 1.06e-15 PDB 2MLA "Solution Structure Of Bmktx-d19k" 100.00 37 97.30 97.30 1.06e-15 PDB 2MLD "Solution Structure Of Bmktx-d19k/k6d" 100.00 37 100.00 100.00 1.24e-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 $entity 'Manchurian scorpion' 34649 Eukaryota Metazoa Mesobuthus martensii 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 $entity 'recombinant technology' . Escherichia coli . pGEX-6p-1 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 $entity 2 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _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 $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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' 0.025 . M pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 4.773 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 VAL HA H 3.627 0.004 1 2 1 1 VAL HB H 1.982 0.002 1 3 1 1 VAL HG1 H 1.044 0.001 1 4 1 1 VAL HG2 H 0.890 0.004 1 5 2 2 GLY H H 9.090 0.001 1 6 2 2 GLY HA2 H 4.578 0.006 2 7 2 2 GLY HA3 H 3.784 0.000 2 8 3 3 ILE H H 8.120 0.003 1 9 3 3 ILE HA H 4.640 0.001 1 10 3 3 ILE HB H 1.942 0.001 1 11 3 3 ILE HG12 H 0.998 0.003 2 12 3 3 ILE HG2 H 0.744 0.003 1 13 3 3 ILE HD1 H 0.588 0.001 1 14 4 4 ASN H H 8.860 0.001 1 15 4 4 ASN HA H 4.643 0.000 1 16 4 4 ASN HB2 H 2.951 0.001 2 17 4 4 ASN HB3 H 2.569 0.001 2 18 4 4 ASN HD21 H 7.577 0.001 2 19 4 4 ASN HD22 H 6.865 0.000 2 20 5 5 VAL H H 7.507 0.002 1 21 5 5 VAL HA H 4.101 0.009 1 22 5 5 VAL HB H 1.249 0.003 1 23 5 5 VAL HG1 H 0.896 0.004 2 24 5 5 VAL HG2 H 0.818 0.002 2 25 6 6 ASP H H 8.417 0.001 1 26 6 6 ASP HA H 5.086 0.000 1 27 6 6 ASP HB2 H 2.647 0.001 2 28 6 6 ASP HB3 H 2.460 0.001 2 29 7 7 CYS H H 8.162 0.003 1 30 7 7 CYS HA H 4.587 0.000 1 31 7 7 CYS HB2 H 2.937 0.004 2 32 7 7 CYS HB3 H 2.721 0.001 2 33 8 8 LYS H H 8.953 0.002 1 34 8 8 LYS HA H 4.322 0.001 1 35 8 8 LYS HB2 H 1.549 0.002 2 36 8 8 LYS HB3 H 1.493 0.001 2 37 8 8 LYS HG2 H 1.341 0.000 2 38 8 8 LYS HG3 H 1.259 0.000 2 39 8 8 LYS HD2 H 1.548 0.002 1 40 8 8 LYS HD3 H 1.548 0.001 1 41 8 8 LYS HE2 H 3.278 0.000 2 42 8 8 LYS HE3 H 3.145 0.000 2 43 9 9 HIS H H 8.082 0.001 1 44 9 9 HIS HA H 5.065 0.002 1 45 9 9 HIS HB2 H 3.521 0.008 2 46 9 9 HIS HB3 H 3.009 0.001 2 47 9 9 HIS HE1 H 7.123 0.002 1 48 10 10 SER H H 9.928 0.001 1 49 10 10 SER HA H 4.778 0.002 1 50 10 10 SER HB2 H 4.106 0.005 2 51 10 10 SER HB3 H 3.952 0.000 2 52 11 11 GLY HA2 H 3.989 0.000 2 53 11 11 GLY HA3 H 3.873 0.001 2 54 12 12 GLN H H 7.440 0.001 1 55 12 12 GLN HA H 4.234 0.010 1 56 12 12 GLN HB2 H 2.368 0.004 1 57 12 12 GLN HB3 H 2.368 0.004 1 58 12 12 GLN HG2 H 2.493 0.003 2 59 12 12 GLN HG3 H 2.202 0.006 2 60 12 12 GLN HE21 H 7.778 0.001 2 61 12 12 GLN HE22 H 7.060 0.001 2 62 13 13 CYS H H 8.033 0.003 1 63 13 13 CYS HA H 4.698 0.001 1 64 13 13 CYS HB2 H 3.039 0.003 2 65 13 13 CYS HB3 H 2.575 0.004 2 66 14 14 LEU H H 7.060 0.001 1 67 14 14 LEU HA H 4.130 0.001 1 68 14 14 LEU HB2 H 1.793 0.003 2 69 14 14 LEU HB3 H 1.670 0.006 2 70 14 14 LEU HD1 H 0.996 0.001 1 71 14 14 LEU HD2 H 0.863 0.002 1 72 15 15 LYS H H 9.022 0.002 1 73 15 15 LYS HA H 4.199 0.005 1 74 15 15 LYS HB2 H 1.879 0.007 2 75 15 15 LYS HB3 H 1.845 0.003 2 76 15 15 LYS HG2 H 1.355 0.003 2 77 15 15 LYS HG3 H 1.530 0.003 2 78 15 15 LYS HD2 H 1.669 0.000 1 79 15 15 LYS HD3 H 1.669 0.000 1 80 15 15 LYS HE2 H 2.961 0.001 1 81 15 15 LYS HE3 H 2.961 0.001 1 82 16 16 PRO HA H 4.187 0.004 1 83 16 16 PRO HB2 H 1.658 0.001 1 84 16 16 PRO HB3 H 1.658 0.001 1 85 16 16 PRO HG2 H 2.274 0.004 2 86 16 16 PRO HG3 H 2.060 0.002 2 87 16 16 PRO HD2 H 3.614 0.004 2 88 16 16 PRO HD3 H 3.534 0.005 2 89 17 17 CYS H H 7.937 0.002 1 90 17 17 CYS HA H 4.402 0.000 1 91 17 17 CYS HB2 H 3.034 0.000 2 92 17 17 CYS HB3 H 2.289 0.003 2 93 18 18 LYS H H 7.812 0.001 1 94 18 18 LYS HA H 4.250 0.002 1 95 18 18 LYS HB2 H 1.878 0.002 1 96 18 18 LYS HB3 H 1.878 0.002 1 97 18 18 LYS HG2 H 1.526 0.000 2 98 18 18 LYS HG3 H 1.382 0.005 2 99 18 18 LYS HD2 H 1.645 0.000 1 100 18 18 LYS HD3 H 1.645 0.000 1 101 18 18 LYS HE2 H 2.946 0.000 1 102 18 18 LYS HE3 H 2.946 0.000 1 103 19 19 LYS H H 8.481 0.001 1 104 19 19 LYS HA H 4.008 0.005 1 105 19 19 LYS HB2 H 1.889 0.003 2 106 19 19 LYS HB3 H 1.817 0.001 2 107 19 19 LYS HG2 H 1.500 0.002 2 108 19 19 LYS HG3 H 1.430 0.000 2 109 19 19 LYS HD2 H 1.614 0.000 1 110 19 19 LYS HD3 H 1.614 0.000 1 111 19 19 LYS HE2 H 2.922 0.000 1 112 19 19 LYS HE3 H 2.922 0.000 1 113 20 20 ALA H H 7.327 0.001 1 114 20 20 ALA HA H 4.390 0.006 1 115 20 20 ALA HB H 1.464 0.003 1 116 21 21 GLY H H 7.912 0.001 1 117 21 21 GLY HA2 H 4.097 0.000 2 118 21 21 GLY HA3 H 3.803 0.001 2 119 22 22 MET H H 8.041 0.005 1 120 22 22 MET HA H 4.513 0.000 1 121 22 22 MET HB2 H 2.051 0.003 2 122 22 22 MET HB3 H 1.666 0.002 2 123 22 22 MET HG2 H 2.420 0.002 2 124 22 22 MET HG3 H 2.226 0.004 2 125 23 23 ARG H H 8.476 0.002 1 126 23 23 ARG HA H 4.420 0.002 1 127 23 23 ARG HB2 H 1.269 0.002 2 128 23 23 ARG HB3 H 1.199 0.002 2 129 23 23 ARG HG2 H 1.125 0.004 2 130 23 23 ARG HG3 H 0.959 0.003 2 131 23 23 ARG HD2 H 2.778 0.004 2 132 23 23 ARG HD3 H 2.725 0.004 2 133 23 23 ARG HH21 H 6.795 0.001 1 134 23 23 ARG HH22 H 6.795 0.001 1 135 24 24 PHE H H 8.155 0.001 1 136 24 24 PHE HA H 4.315 0.005 1 137 24 24 PHE HB2 H 3.260 0.003 2 138 24 24 PHE HB3 H 3.142 0.001 2 139 24 24 PHE HE1 H 7.300 0.002 3 140 24 24 PHE HE2 H 7.144 0.003 3 141 25 25 GLY H H 8.036 0.001 1 142 25 25 GLY HA2 H 4.614 0.002 2 143 25 25 GLY HA3 H 3.884 0.003 2 144 26 26 LYS H H 8.982 0.007 1 145 26 26 LYS HA H 4.575 0.000 1 146 26 26 LYS HB2 H 1.709 0.003 1 147 26 26 LYS HB3 H 1.709 0.003 1 148 26 26 LYS HG2 H 1.351 0.004 1 149 26 26 LYS HG3 H 1.351 0.004 1 150 26 26 LYS HD2 H 1.709 0.000 1 151 26 26 LYS HD3 H 1.709 0.000 1 152 26 26 LYS HE2 H 2.888 0.000 1 153 26 26 LYS HE3 H 2.888 0.000 1 154 27 27 CYS H H 8.743 0.003 1 155 27 27 CYS HA H 4.768 0.005 1 156 27 27 CYS HB2 H 2.832 0.004 2 157 27 27 CYS HB3 H 2.235 0.001 2 158 28 28 ILE H H 8.839 0.004 1 159 28 28 ILE HA H 4.286 0.000 1 160 28 28 ILE HB H 1.728 0.005 1 161 28 28 ILE HG12 H 1.375 0.003 2 162 28 28 ILE HG13 H 0.958 0.005 2 163 28 28 ILE HG2 H 0.806 0.003 1 164 28 28 ILE HD1 H 0.742 0.002 1 165 29 29 ASN H H 9.399 0.001 1 166 29 29 ASN HA H 4.290 0.002 1 167 29 29 ASN HB2 H 3.023 0.001 2 168 29 29 ASN HB3 H 2.725 0.000 2 169 29 29 ASN HD21 H 7.633 0.002 2 170 29 29 ASN HD22 H 6.873 0.001 2 171 30 30 GLY H H 8.154 0.000 1 172 30 30 GLY HA2 H 4.023 0.001 1 173 30 30 GLY HA3 H 4.023 0.001 1 174 31 31 LYS H H 7.633 0.004 1 175 31 31 LYS HA H 5.364 0.000 1 176 31 31 LYS HB2 H 1.891 0.000 2 177 31 31 LYS HB3 H 1.778 0.000 2 178 31 31 LYS HG2 H 1.407 0.000 1 179 31 31 LYS HG3 H 1.407 0.000 1 180 31 31 LYS HD2 H 1.464 0.000 1 181 31 31 LYS HD3 H 1.464 0.000 1 182 31 31 LYS HE2 H 2.928 0.000 1 183 31 31 LYS HE3 H 2.928 0.000 1 184 32 32 CYS H H 8.315 0.001 1 185 32 32 CYS HA H 4.915 0.001 1 186 32 32 CYS HB2 H 2.601 0.004 2 187 32 32 CYS HB3 H 2.418 0.001 2 188 33 33 ASP H H 9.453 0.003 1 189 33 33 ASP HA H 5.091 0.002 1 190 33 33 ASP HB2 H 2.631 0.003 2 191 33 33 ASP HB3 H 2.344 0.007 2 192 34 34 CYS H H 8.992 0.006 1 193 34 34 CYS HA H 5.188 0.000 1 194 34 34 CYS HB2 H 2.963 0.002 2 195 34 34 CYS HB3 H 2.684 0.002 2 196 35 35 THR H H 8.676 0.003 1 197 35 35 THR HA H 4.881 0.000 1 198 35 35 THR HB H 3.836 0.004 1 199 35 35 THR HG2 H 1.380 0.002 1 200 36 36 PRO HA H 4.312 0.005 1 201 36 36 PRO HB2 H 2.295 0.005 2 202 36 36 PRO HB3 H 1.964 0.005 2 203 36 36 PRO HG2 H 2.062 0.005 2 204 36 36 PRO HG3 H 1.943 0.010 2 205 36 36 PRO HD2 H 3.951 0.005 2 206 36 36 PRO HD3 H 3.817 0.006 2 207 37 37 LYS H H 8.272 0.003 1 208 37 37 LYS HA H 3.800 0.002 1 209 37 37 LYS HB2 H 1.670 0.003 1 210 37 37 LYS HB3 H 1.670 0.003 1 211 37 37 LYS HG2 H 1.242 0.000 1 212 37 37 LYS HG3 H 1.242 0.000 1 213 37 37 LYS HD2 H 1.300 0.000 1 214 37 37 LYS HD3 H 1.300 0.000 1 215 37 37 LYS HE2 H 2.839 0.000 1 216 37 37 LYS HE3 H 2.839 0.000 1 stop_ save_