data_27652 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NZ118 ; _BMRB_accession_number 27652 _BMRB_flat_file_name bmr27652.str _Entry_type original _Submission_date 2018-10-16 _Accession_date 2018-10-16 _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 Jing Haitao . . 2 Fu Wenqiang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-29 original BMRB . stop_ _Original_release_date 2018-10-17 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H Assigned Chemical Shifts for NZ118 ; _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 Jing Haitao . . 2 Fu Wenqiang . . 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 'NZ118 tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NZ118, Chain A' $NZ118 'NZ118, Chain B' $NZ118 'NZ118, Chain C' $NZ118 'NZ118, Chain D' $NZ118 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_NZ118 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common NZ118 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; GGGTTAGGGTTAGGGTTAGG GTTA ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DG 4 DT 5 DT 6 DA 7 DG 8 DG 9 DG 10 DT 11 DT 12 DA 13 DG 14 DG 15 DG 16 DT 17 DT 18 DA 19 DG 20 DG 21 DG 22 DT 23 DT 24 DA 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 $NZ118 Human 9606 Eukaryota Metazoa Homo sapiens 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 $NZ118 'chemical synthesis' . . . . . 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 $NZ118 6 mM 'natural abundance' 'potassium phosphate' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.46 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _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 6.8 . pH temperature 315 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 'NZ118, Chain A' _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 DG H1 H 11.83 . . 2 1 1 DG H1' H 5.94 . . 3 1 1 DG H2' H 1.94 . . 4 1 1 DG H2'' H 2.86 . . 5 1 1 DG H3' H 4.86 . . 6 1 1 DG H4' H 4.20 . . 7 1 1 DG H5' H 3.76 . . 8 1 1 DG H5'' H 4.39 . . 9 1 1 DG H8 H 7.09 . . 10 1 1 DG H21 H 8.38 . . 11 1 1 DG H22 H 6.45 . . 12 2 2 DG H1 H 12.43 . . 13 2 2 DG H1' H 5.56 . . 14 2 2 DG H2' H 2.56 . . 15 2 2 DG H2'' H 2.46 . . 16 2 2 DG H3' H 5.06 . . 17 2 2 DG H4' H 4.37 . . 18 2 2 DG H5' H 4.22 . . 19 2 2 DG H8 H 7.88 . . 20 2 2 DG H21 H 7.86 . . 21 2 2 DG H22 H 7.09 . . 22 3 3 DG H1 H 11.80 . . 23 3 3 DG H1' H 6.19 . . 24 3 3 DG H2' H 2.76 . . 25 3 3 DG H2'' H 2.53 . . 26 3 3 DG H3' H 4.97 . . 27 3 3 DG H4' H 4.25 . . 28 3 3 DG H8 H 7.68 . . 29 3 3 DG H21 H 7.62 . . 30 3 3 DG H22 H 7.07 . . 31 4 4 DT H1' H 5.94 . . 32 4 4 DT H2' H 1.60 . . 33 4 4 DT H2'' H 1.60 . . 34 4 4 DT H3 H 11.71 . . 35 4 4 DT H3' H 4.58 . . 36 4 4 DT H4' H 3.76 . . 37 4 4 DT H6 H 7.05 . . 38 4 4 DT H71 H 1.90 . . 39 4 4 DT H72 H 1.90 . . 40 4 4 DT H73 H 1.90 . . 41 5 5 DT H1' H 5.53 . . 42 5 5 DT H2' H 2.81 . . 43 5 5 DT H2'' H 1.89 . . 44 5 5 DT H3' H 4.47 . . 45 5 5 DT H4' H 3.44 . . 46 5 5 DT H6 H 7.04 . . 47 5 5 DT H71 H 1.45 . . 48 5 5 DT H72 H 1.45 . . 49 5 5 DT H73 H 1.45 . . 50 6 6 DA H1' H 6.20 . . 51 6 6 DA H2 H 7.82 . . 52 6 6 DA H2' H 2.95 . . 53 6 6 DA H2'' H 2.68 . . 54 6 6 DA H3' H 4.58 . . 55 6 6 DA H4' H 4.06 . . 56 6 6 DA H8 H 8.21 . . 57 7 7 DG H1 H 11.50 . . 58 7 7 DG H1' H 6.03 . . 59 7 7 DG H2' H 2.33 . . 60 7 7 DG H2'' H 2.97 . . 61 7 7 DG H3' H 5.08 . . 62 7 7 DG H4' H 4.33 . . 63 7 7 DG H5' H 4.48 . . 64 7 7 DG H5'' H 3.95 . . 65 7 7 DG H8 H 7.08 . . 66 7 7 DG H21 H 8.21 . . 67 7 7 DG H22 H 6.90 . . 68 8 8 DG H1 H 11.47 . . 69 8 8 DG H1' H 5.81 . . 70 8 8 DG H2' H 2.26 . . 71 8 8 DG H2'' H 2.56 . . 72 8 8 DG H3' H 5.02 . . 73 8 8 DG H4' H 4.18 . . 74 8 8 DG H8 H 7.53 . . 75 8 8 DG H21 H 8.46 . . 76 8 8 DG H22 H 5.74 . . 77 9 9 DG H1 H 12.14 . . 78 9 9 DG H1' H 6.08 . . 79 9 9 DG H2' H 2.58 . . 80 9 9 DG H2'' H 2.69 . . 81 9 9 DG H3' H 5.00 . . 82 9 9 DG H4' H 4.48 . . 83 9 9 DG H8 H 7.81 . . 84 9 9 DG H21 H 7.79 . . 85 9 9 DG H22 H 7.08 . . 86 10 10 DT H1' H 5.92 . . 87 10 10 DT H2' H 2.21 . . 88 10 10 DT H2'' H 1.58 . . 89 10 10 DT H3 H 13.76 . . 90 10 10 DT H3' H 4.57 . . 91 10 10 DT H4' H 3.77 . . 92 10 10 DT H6 H 7.06 . . 93 10 10 DT H71 H 1.92 . . 94 10 10 DT H72 H 1.92 . . 95 10 10 DT H73 H 1.92 . . 96 11 11 DT H1' H 5.50 . . 97 11 11 DT H2' H 2.73 . . 98 11 11 DT H2'' H 1.87 . . 99 11 11 DT H3' H 4.47 . . 100 11 11 DT H4' H 3.45 . . 101 11 11 DT H6 H 7.04 . . 102 11 11 DT H71 H 1.44 . . 103 11 11 DT H72 H 1.44 . . 104 11 11 DT H73 H 1.44 . . 105 12 12 DA H1' H 6.20 . . 106 12 12 DA H2 H 7.82 . . 107 12 12 DA H2' H 2.96 . . 108 12 12 DA H2'' H 2.74 . . 109 12 12 DA H3' H 4.57 . . 110 12 12 DA H4' H 4.08 . . 111 12 12 DA H8 H 8.21 . . stop_ save_