data_11536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MarkTX-7 ; _BMRB_accession_number 11536 _BMRB_flat_file_name bmr11536.str _Entry_type original _Submission_date 2013-10-16 _Accession_date 2013-10-16 _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 Umetsu Yoshitaka . . 2 Ohki Shinya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 165 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-20 original author . stop_ _Original_release_date 2014-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of MarkTX-7' _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 Umetsu Yoshitaka . . 2 Ohki Shinya . . 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 MarkTX-7 _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 3350.835 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; ACVENCRKYCQDKGARNGKC INSNCHCYY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 CYS 3 3 VAL 4 4 GLU 5 5 ASN 6 6 CYS 7 7 ARG 8 8 LYS 9 9 TYR 10 10 CYS 11 11 GLN 12 12 ASP 13 13 LYS 14 14 GLY 15 15 ALA 16 16 ARG 17 17 ASN 18 18 GLY 19 19 LYS 20 20 CYS 21 21 ILE 22 22 ASN 23 23 SER 24 24 ASN 25 25 CYS 26 26 HIS 27 27 CYS 28 28 TYR 29 29 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2RTZ "Solution Structure Of Marktx-7" 96.55 29 100.00 100.00 5.82e-10 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 'Chinese 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' E-coli Escherichia coli . pET 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 3 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_NOESY_2 _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 pH 3.0 . pH pressure 1 . atm temperature 303 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 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 ALA HA H 4.146 0.02 1 2 1 1 ALA HB H 1.515 0.02 1 3 2 2 CYS H H 8.763 0.02 1 4 2 2 CYS HA H 4.680 0.02 1 5 2 2 CYS HB2 H 3.003 0.02 1 6 2 2 CYS HB3 H 3.160 0.02 1 7 3 3 VAL H H 7.997 0.02 1 8 3 3 VAL HA H 3.934 0.02 1 9 3 3 VAL HB H 2.098 0.02 1 10 3 3 VAL HG1 H 0.905 0.02 2 11 3 3 VAL HG2 H 0.877 0.02 2 12 4 4 GLU H H 7.683 0.02 1 13 4 4 GLU HA H 4.315 0.02 1 14 4 4 GLU HB2 H 2.261 0.02 1 15 4 4 GLU HB3 H 2.261 0.02 1 16 4 4 GLU HG2 H 1.889 0.02 2 17 4 4 GLU HG3 H 1.847 0.02 2 18 5 5 ASN H H 8.334 0.02 1 19 5 5 ASN HA H 4.594 0.02 1 20 5 5 ASN HB2 H 2.952 0.02 2 21 5 5 ASN HB3 H 2.853 0.02 2 22 5 5 ASN HD21 H 7.039 0.02 2 23 5 5 ASN HD22 H 7.861 0.02 2 24 6 6 CYS H H 8.740 0.02 1 25 6 6 CYS HA H 4.553 0.02 1 26 6 6 CYS HB2 H 2.594 0.02 1 27 6 6 CYS HB3 H 2.594 0.02 1 28 7 7 ARG H H 8.346 0.02 1 29 7 7 ARG HA H 3.797 0.02 1 30 7 7 ARG HB2 H 2.014 0.02 1 31 7 7 ARG HB3 H 2.014 0.02 1 32 7 7 ARG HG2 H 1.494 0.02 2 33 7 7 ARG HG3 H 1.735 0.02 2 34 7 7 ARG HD2 H 3.311 0.02 1 35 7 7 ARG HD3 H 3.311 0.02 1 36 8 8 LYS H H 7.507 0.02 1 37 8 8 LYS HA H 4.011 0.02 1 38 8 8 LYS HB2 H 1.760 0.02 2 39 8 8 LYS HB3 H 1.830 0.02 2 40 8 8 LYS HG2 H 1.440 0.02 2 41 8 8 LYS HG3 H 1.411 0.02 2 42 8 8 LYS HD2 H 1.670 0.02 1 43 8 8 LYS HD3 H 1.670 0.02 1 44 8 8 LYS HE2 H 3.033 0.02 1 45 8 8 LYS HE3 H 3.033 0.02 1 46 9 9 TYR H H 8.398 0.02 1 47 9 9 TYR HA H 4.103 0.02 1 48 9 9 TYR HB2 H 3.111 0.02 2 49 9 9 TYR HB3 H 2.951 0.02 2 50 9 9 TYR HD1 H 6.762 0.02 3 51 9 9 TYR HD2 H 6.762 0.02 3 52 9 9 TYR HE1 H 7.105 0.02 3 53 9 9 TYR HE2 H 7.105 0.02 3 54 10 10 CYS H H 8.050 0.02 1 55 10 10 CYS HA H 4.118 0.02 1 56 10 10 CYS HB2 H 2.466 0.02 2 57 10 10 CYS HB3 H 2.649 0.02 2 58 11 11 GLN H H 8.664 0.02 1 59 11 11 GLN HA H 4.378 0.02 1 60 11 11 GLN HB2 H 2.191 0.02 2 61 11 11 GLN HB3 H 1.993 0.02 2 62 11 11 GLN HG2 H 2.252 0.02 2 63 11 11 GLN HG3 H 2.441 0.02 2 64 11 11 GLN HE21 H 7.249 0.02 2 65 11 11 GLN HE22 H 6.656 0.02 2 66 12 12 ASP H H 8.433 0.02 1 67 12 12 ASP HA H 4.507 0.02 1 68 12 12 ASP HB2 H 2.979 0.02 2 69 12 12 ASP HB3 H 2.842 0.02 2 70 13 13 LYS H H 7.153 0.02 1 71 13 13 LYS HA H 4.446 0.02 1 72 13 13 LYS HB2 H 2.035 0.02 2 73 13 13 LYS HB3 H 1.815 0.02 2 74 13 13 LYS HG2 H 1.294 0.02 1 75 13 13 LYS HG3 H 1.294 0.02 1 76 13 13 LYS HD2 H 1.412 0.02 1 77 13 13 LYS HD3 H 1.412 0.02 1 78 13 13 LYS HE2 H 2.879 0.02 2 79 13 13 LYS HE3 H 2.698 0.02 2 80 14 14 GLY H H 7.803 0.02 1 81 14 14 GLY HA2 H 4.420 0.02 2 82 14 14 GLY HA3 H 3.799 0.02 2 83 15 15 ALA H H 7.796 0.02 1 84 15 15 ALA HA H 4.121 0.02 1 85 15 15 ALA HB H 0.625 0.02 1 86 16 16 ARG H H 8.290 0.02 1 87 16 16 ARG HA H 4.289 0.02 1 88 16 16 ARG HB2 H 1.801 0.02 2 89 16 16 ARG HB3 H 1.736 0.02 2 90 16 16 ARG HG2 H 1.654 0.02 1 91 16 16 ARG HG3 H 1.654 0.02 1 92 16 16 ARG HD2 H 3.194 0.02 1 93 16 16 ARG HD3 H 3.194 0.02 1 94 17 17 ASN H H 7.942 0.02 1 95 17 17 ASN HA H 4.763 0.02 1 96 17 17 ASN HB2 H 2.846 0.02 2 97 17 17 ASN HB3 H 2.611 0.02 2 98 17 17 ASN HD21 H 6.930 0.02 2 99 17 17 ASN HD22 H 7.605 0.02 2 100 18 18 GLY H H 8.717 0.02 1 101 18 18 GLY HA2 H 5.210 0.02 2 102 18 18 GLY HA3 H 3.915 0.02 2 103 19 19 LYS H H 8.740 0.02 1 104 19 19 LYS HA H 4.672 0.02 1 105 19 19 LYS HB2 H 1.878 0.02 2 106 19 19 LYS HB3 H 1.925 0.02 2 107 19 19 LYS HG2 H 1.495 0.02 2 108 19 19 LYS HG3 H 1.410 0.02 2 109 19 19 LYS HD2 H 1.707 0.02 1 110 19 19 LYS HD3 H 1.707 0.02 1 111 19 19 LYS HE2 H 2.917 0.02 2 112 19 19 LYS HE3 H 2.880 0.02 2 113 20 20 CYS H H 9.117 0.02 1 114 20 20 CYS HA H 4.920 0.02 1 115 20 20 CYS HB2 H 3.067 0.02 2 116 20 20 CYS HB3 H 3.171 0.02 2 117 21 21 ILE H H 8.951 0.02 1 118 21 21 ILE HA H 4.296 0.02 1 119 21 21 ILE HB H 1.552 0.02 1 120 21 21 ILE HG12 H 1.406 0.02 2 121 21 21 ILE HG13 H 1.029 0.02 2 122 21 21 ILE HG2 H 0.833 0.02 1 123 21 21 ILE HD1 H 0.698 0.02 1 124 22 22 ASN H H 9.451 0.02 1 125 22 22 ASN HA H 4.336 0.02 1 126 22 22 ASN HB2 H 3.095 0.02 2 127 22 22 ASN HB3 H 2.864 0.02 2 128 23 23 SER H H 8.538 0.02 1 129 23 23 SER HA H 4.075 0.02 1 130 23 23 SER HB2 H 3.880 0.02 1 131 23 23 SER HB3 H 3.880 0.02 1 132 24 24 ASN H H 7.848 0.02 1 133 24 24 ASN HA H 4.944 0.02 1 134 24 24 ASN HB2 H 2.666 0.02 2 135 24 24 ASN HB3 H 2.617 0.02 2 136 24 24 ASN HD21 H 6.954 0.02 2 137 24 24 ASN HD22 H 7.462 0.02 2 138 25 25 CYS H H 8.963 0.02 1 139 25 25 CYS HA H 5.118 0.02 1 140 25 25 CYS HB2 H 2.488 0.02 2 141 25 25 CYS HB3 H 2.621 0.02 2 142 26 26 HIS H H 9.408 0.02 1 143 26 26 HIS HA H 4.733 0.02 1 144 26 26 HIS HB2 H 3.066 0.02 2 145 26 26 HIS HB3 H 3.165 0.02 2 146 27 27 CYS H H 8.670 0.02 1 147 27 27 CYS HA H 5.287 0.02 1 148 27 27 CYS HB2 H 2.601 0.02 2 149 27 27 CYS HB3 H 2.514 0.02 2 150 28 28 TYR H H 8.172 0.02 1 151 28 28 TYR HA H 4.798 0.02 1 152 28 28 TYR HB2 H 3.171 0.02 2 153 28 28 TYR HB3 H 2.508 0.02 2 154 28 28 TYR HD1 H 6.992 0.02 3 155 28 28 TYR HD2 H 6.992 0.02 3 156 28 28 TYR HE1 H 6.694 0.02 3 157 28 28 TYR HE2 H 6.694 0.02 3 158 29 29 TYR H H 8.844 0.02 1 159 29 29 TYR HA H 4.235 0.02 1 160 29 29 TYR HB2 H 2.814 0.02 2 161 29 29 TYR HB3 H 3.273 0.02 2 162 29 29 TYR HD1 H 6.659 0.02 3 163 29 29 TYR HD2 H 6.659 0.02 3 164 29 29 TYR HE1 H 7.159 0.02 3 165 29 29 TYR HE2 H 7.159 0.02 3 stop_ save_