data_26056 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF HELATX1 ; _BMRB_accession_number 26056 _BMRB_flat_file_name bmr26056.str _Entry_type original _Submission_date 2016-05-12 _Accession_date 2016-05-12 _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 PARK 'BONG GYU' . . 2 KIM 'JAE IL' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-30 original BMRB . stop_ _Original_release_date 2016-05-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; SOLUTION STRUCTURE OF HELATX1 ; _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 PARK 'BONG GYU' . . 2 KIM 'JAE IL' . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _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 HELATX1 _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 2932.458 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; SCKKECSGSRRTKKCMQKCN REHGH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 CYS 3 3 LYS 4 4 LYS 5 5 GLU 6 6 CYS 7 7 SER 8 8 GLY 9 9 SER 10 10 ARG 11 11 ARG 12 12 THR 13 13 LYS 14 14 LYS 15 15 CYS 16 16 MET 17 17 GLN 18 18 LYS 19 19 CYS 20 20 ASN 21 21 ARG 22 22 GLU 23 23 HIS 24 24 GLY 25 25 HIS 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 scorpions 217256 Eukaryota Metazoa Heterometrus laoticus 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 'recombinant technology' . Synthetic peptide . 'not used' 'not used' 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 H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' 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 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 pH 4.0 . pH pressure 1 . atm temperature 288 . 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 TSP H 1 protons ppm 0.00 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 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 2 2 CYS H H 9.4053 . 1 2 2 2 CYS HA H 4.6113 . 1 3 2 2 CYS HB2 H 3.0602 . 2 4 2 2 CYS HB3 H 2.8833 . 2 5 3 3 LYS H H 8.5358 . 1 6 3 3 LYS HA H 3.9727 . 1 7 3 3 LYS HB2 H 1.7431 . 2 8 3 3 LYS HB3 H 1.6680 . 2 9 3 3 LYS HG2 H 1.3090 . 2 10 3 3 LYS HG3 H 1.3090 . 2 11 3 3 LYS HD2 H 1.3880 . 2 12 3 3 LYS HD3 H 1.3877 . 2 13 5 5 GLU H H 8.1170 . 1 14 5 5 GLU HA H 4.1706 . 1 15 5 5 GLU HB2 H 2.1710 . 2 16 5 5 GLU HB3 H 2.1708 . 2 17 5 5 GLU HG2 H 2.5092 . 2 18 5 5 GLU HG3 H 2.4226 . 2 19 6 6 CYS H H 8.1186 . 1 20 6 6 CYS HA H 4.9222 . 1 21 6 6 CYS HB2 H 3.2313 . 2 22 6 6 CYS HB3 H 2.8933 . 2 23 7 7 SER H H 8.4649 . 1 24 7 7 SER HA H 4.4447 . 1 25 7 7 SER HB2 H 3.9006 . 2 26 7 7 SER HB3 H 3.9300 . 2 27 8 8 GLY H H 8.8880 . 1 28 8 8 GLY HA2 H 4.0137 . 2 29 8 8 GLY HA3 H 3.8789 . 2 30 9 9 SER H H 8.2523 . 1 31 9 9 SER HA H 4.3987 . 1 32 9 9 SER HB2 H 3.8480 . 2 33 9 9 SER HB3 H 3.8476 . 2 34 10 10 ARG H H 7.9604 . 1 35 10 10 ARG HA H 4.3936 . 1 36 10 10 ARG HB2 H 1.9357 . 2 37 10 10 ARG HB3 H 1.6147 . 2 38 10 10 ARG HG2 H 1.5474 . 2 39 10 10 ARG HG3 H 1.5434 . 2 40 10 10 ARG HD2 H 3.2470 . 2 41 10 10 ARG HD3 H 3.2470 . 2 42 11 11 ARG H H 8.4247 . 1 43 11 11 ARG HA H 4.3004 . 1 44 11 11 ARG HB2 H 1.8732 . 2 45 11 11 ARG HB3 H 1.7194 . 2 46 11 11 ARG HG2 H 1.6400 . 2 47 11 11 ARG HG3 H 1.6397 . 2 48 12 12 THR H H 7.9620 . 1 49 12 12 THR HA H 4.2978 . 1 50 12 12 THR HB H 4.2096 . 1 51 12 12 THR HG2 H 1.1612 . 1 52 13 13 LYS H H 8.6407 . 1 53 13 13 LYS HA H 4.0238 . 1 54 13 13 LYS HB2 H 1.7743 . 2 55 13 13 LYS HB3 H 1.6375 . 2 56 13 13 LYS HG2 H 1.3279 . 2 57 13 13 LYS HG3 H 1.3262 . 2 58 13 13 LYS HD2 H 1.4609 . 2 59 13 13 LYS HD3 H 1.4574 . 2 60 14 14 LYS H H 8.0854 . 1 61 14 14 LYS HA H 4.0999 . 1 62 14 14 LYS HB2 H 1.7671 . 2 63 14 14 LYS HB3 H 1.6365 . 2 64 14 14 LYS HG2 H 1.3537 . 2 65 14 14 LYS HG3 H 1.3534 . 2 66 14 14 LYS HD2 H 1.4604 . 2 67 14 14 LYS HD3 H 1.4604 . 2 68 15 15 CYS H H 8.2521 . 1 69 15 15 CYS HA H 4.2831 . 1 70 15 15 CYS HB2 H 3.2584 . 2 71 15 15 CYS HB3 H 3.0862 . 2 72 16 16 MET H H 8.5184 . 1 73 16 16 MET HA H 4.2270 . 1 74 16 16 MET HB2 H 2.1715 . 2 75 16 16 MET HB3 H 1.9969 . 2 76 16 16 MET HG2 H 2.6313 . 2 77 16 16 MET HG3 H 2.5396 . 2 78 17 17 GLN H H 8.3492 . 1 79 17 17 GLN HA H 4.1232 . 1 80 17 17 GLN HB2 H 2.1408 . 2 81 17 17 GLN HB3 H 2.0530 . 2 82 17 17 GLN HG2 H 2.5083 . 2 83 17 17 GLN HG3 H 2.3144 . 2 84 17 17 GLN HE21 H 7.4951 . 2 85 17 17 GLN HE22 H 6.8567 . 2 86 18 18 LYS H H 7.8915 . 1 87 18 18 LYS HA H 4.0677 . 1 88 18 18 LYS HG2 H 1.3320 . 2 89 18 18 LYS HG3 H 1.3320 . 2 90 18 18 LYS HD2 H 1.4543 . 2 91 18 18 LYS HD3 H 1.4543 . 2 92 19 19 CYS H H 8.5392 . 1 93 19 19 CYS HA H 4.3867 . 1 94 19 19 CYS HB2 H 3.2149 . 2 95 19 19 CYS HB3 H 3.0712 . 2 96 20 20 ASN H H 8.6458 . 1 97 20 20 ASN HA H 4.5672 . 1 98 20 20 ASN HB2 H 2.8638 . 2 99 20 20 ASN HB3 H 2.7962 . 2 100 20 20 ASN HD21 H 7.6104 . 2 101 20 20 ASN HD22 H 6.9158 . 2 102 21 21 ARG H H 7.8696 . 1 103 21 21 ARG HA H 4.2095 . 1 104 21 21 ARG HB2 H 1.9083 . 2 105 21 21 ARG HB3 H 1.7163 . 2 106 21 21 ARG HG2 H 1.6387 . 2 107 21 21 ARG HG3 H 1.6387 . 2 108 21 21 ARG HD2 H 3.1799 . 2 109 21 21 ARG HD3 H 3.1741 . 2 110 22 22 GLU H H 8.0275 . 1 111 22 22 GLU HA H 4.2113 . 1 112 22 22 GLU HB2 H 2.0200 . 2 113 22 22 GLU HB3 H 2.0169 . 2 114 22 22 GLU HG2 H 2.5031 . 2 115 22 22 GLU HG3 H 2.4199 . 2 116 23 23 HIS H H 8.2342 . 1 117 23 23 HIS HA H 4.6798 . 1 118 23 23 HIS HB2 H 3.3707 . 2 119 23 23 HIS HB3 H 3.1711 . 2 120 24 24 GLY H H 8.2784 . 1 121 24 24 GLY HA2 H 3.9292 . 2 122 24 24 GLY HA3 H 3.9290 . 2 123 25 25 HIS H H 8.4078 . 1 124 25 25 HIS HA H 4.7111 . 1 125 25 25 HIS HB2 H 3.2760 . 2 126 25 25 HIS HB3 H 3.1411 . 2 stop_ save_