data_6975 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignments for Bcl2MidG4 ; _BMRB_accession_number 6975 _BMRB_flat_file_name bmr6975.str _Entry_type new _Submission_date 2006-02-08 _Accession_date 2006-02-08 _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 Dai Jixun . . 2 Chen Ding . . 3 Jones Roger A. . 4 Hurley Laurence . . 5 Danzhou Yang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 199 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2006-04-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An intramolecular G-quadruplex structure with mixed parallel/antiparallel G-strands formed in the human BCL-2 promoter region in solution ; _Citation_status published _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 Dai Jixun . . 2 Dexheimer T. S. . 3 Chen Ding . . 4 Carver M. . . 5 Ambrus A. . . 6 Jones Roger A. . 7 Yang Danzhou . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 128 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1096 _Page_last 1098 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Bcl2MidG4Pu23-G15T/G16T _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Bcl2MidG4Pu23-G15T/G16T $Bcl2MidG4Pu23-G15T/G16T stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Bcl2MidG4Pu23-G15T/G16T _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'Bcl2 middle G4 oligonucleotides' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; GGGCGCGGGAGGAATTGGGC GGG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DG 4 DC 5 DG 6 DC 7 DG 8 DG 9 DG 10 DA 11 DG 12 DG 13 DA 14 DA 15 DT 16 DT 17 DG 18 DG 19 DG 20 DC 21 DG 22 DG 23 DG 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 $Bcl2MidG4Pu23-G15T/G16T 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 $Bcl2MidG4Pu23-G15T/G16T '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 $Bcl2MidG4Pu23-G15T/G16T 1.5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX600 _Field_strength 600 _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.01 pH temperature 298 0.01 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Bcl2MidG4Pu23-G15T/G16T _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 11.74 0.05 1 2 1 1 DG H8 H 7.15 0.05 1 3 1 1 DG H1' H 5.75 0.05 1 4 1 1 DG H2' H 2.69 0.05 1 5 1 1 DG H3' H 4.86 0.05 1 6 1 1 DG H4' H 4.23 0.05 1 7 1 1 DG H5' H 3.82 0.05 2 8 1 1 DG H2'' H 2.99 0.05 1 9 2 2 DG H1 H 11.68 0.05 1 10 2 2 DG H8 H 7.75 0.05 1 11 2 2 DG H1' H 5.63 0.05 1 12 2 2 DG H2' H 2.37 0.05 1 13 2 2 DG H3' H 4.95 0.05 1 14 2 2 DG H4' H 4.28 0.05 1 15 2 2 DG H5' H 4.22 0.05 1 16 2 2 DG H2'' H 2.58 0.05 1 17 2 2 DG H5'' H 4.16 0.05 1 18 3 3 DG H1 H 10.79 0.05 1 19 3 3 DG H8 H 7.39 0.05 1 20 3 3 DG H1' H 5.78 0.05 1 21 3 3 DG H2' H 2.43 0.05 1 22 3 3 DG H3' H 4.95 0.05 1 23 3 3 DG H4' H 4.38 0.05 1 24 3 3 DG H5' H 4.26 0.05 1 25 3 3 DG H2'' H 2.54 0.05 1 26 3 3 DG H5'' H 4.12 0.05 1 27 4 4 DC H5 H 6.06 0.05 1 28 4 4 DC H6 H 8.02 0.05 1 29 4 4 DC H1' H 6.31 0.05 1 30 4 4 DC H2' H 2.07 0.05 1 31 4 4 DC H3' H 4.74 0.05 1 32 4 4 DC H4' H 4.33 0.05 1 33 4 4 DC H5' H 4.18 0.05 1 34 4 4 DC H2'' H 2.52 0.05 1 35 4 4 DC H5'' H 4.07 0.05 1 36 5 5 DG H8 H 7.31 0.05 1 37 5 5 DG H1' H 5.74 0.05 1 38 5 5 DG H2' H 1.85 0.05 1 39 5 5 DG H3' H 4.49 0.05 1 40 5 5 DG H4' H 3.74 0.05 1 41 5 5 DG H5' H 3.91 0.05 1 42 5 5 DG H2'' H 2.13 0.05 1 43 5 5 DG H5'' H 3.84 0.05 1 44 6 6 DC H5 H 5.37 0.05 1 45 6 6 DC H6 H 7.27 0.05 1 46 6 6 DC H1' H 5.52 0.05 1 47 6 6 DC H2' H 1.54 0.05 1 48 6 6 DC H3' H 4.46 0.05 1 49 6 6 DC H4' H 3.77 0.05 1 50 6 6 DC H5' H 2.57 0.05 1 51 6 6 DC H2'' H 2.23 0.05 1 52 6 6 DC H5'' H 3.31 0.05 1 53 7 7 DG H1 H 11.61 0.05 1 54 7 7 DG H8 H 7.29 0.05 1 55 7 7 DG H1' H 5.98 0.05 1 56 7 7 DG H2' H 3.69 0.05 1 57 7 7 DG H3' H 4.78 0.05 1 58 7 7 DG H4' H 4.21 0.05 1 59 7 7 DG H5' H 4.03 0.05 1 60 7 7 DG H2'' H 3.06 0.05 1 61 7 7 DG H5'' H 4.32 0.05 1 62 8 8 DG H1 H 11.36 0.05 1 63 8 8 DG H8 H 7.57 0.05 1 64 8 8 DG H1' H 5.74 0.05 1 65 8 8 DG H2' H 2.63 0.05 1 66 8 8 DG H3' H 4.92 0.05 1 67 8 8 DG H4' H 4.18 0.05 1 68 8 8 DG H5' H 4.09 0.05 1 69 8 8 DG H2'' H 2.54 0.05 1 70 8 8 DG H5'' H 4.23 0.05 1 71 9 9 DG H1 H 10.97 0.05 1 72 9 9 DG H8 H 7.78 0.05 1 73 9 9 DG H1' H 5.46 0.05 1 74 9 9 DG H2' H 2.34 0.05 1 75 9 9 DG H3' H 4.89 0.05 1 76 9 9 DG H4' H 4.24 0.05 1 77 9 9 DG H5' H 4.05 0.05 2 78 9 9 DG H2'' H 2.46 0.05 1 79 10 10 DA H2 H 7.58 0.05 1 80 10 10 DA H8 H 7.67 0.05 1 81 10 10 DA H1' H 5.83 0.05 1 82 10 10 DA H2' H 1.66 0.05 1 83 10 10 DA H3' H 4.66 0.05 1 84 10 10 DA H4' H 4.24 0.05 1 85 10 10 DA H5' H 3.98 0.05 1 86 10 10 DA H2'' H 1.94 0.05 1 87 10 10 DA H5'' H 4.06 0.05 1 88 11 11 DG H8 H 7.61 0.05 1 89 11 11 DG H1' H 5.31 0.05 1 90 11 11 DG H2' H 2.32 0.05 1 91 11 11 DG H3' H 4.71 0.05 1 92 11 11 DG H4' H 3.97 0.05 1 93 11 11 DG H5' H 3.80 0.05 1 94 11 11 DG H2'' H 2.20 0.05 1 95 11 11 DG H5'' H 3.85 0.05 1 96 12 12 DG H8 H 7.62 0.05 1 97 12 12 DG H1' H 5.42 0.05 1 98 12 12 DG H2' H 2.36 0.05 1 99 12 12 DG H3' H 4.67 0.05 1 100 12 12 DG H4' H 3.66 0.05 1 101 12 12 DG H5' H 3.54 0.05 2 102 12 12 DG H2'' H 2.25 0.05 1 103 13 13 DA H8 H 7.95 0.05 1 104 13 13 DA H1' H 6.04 0.05 1 105 13 13 DA H2' H 2.47 0.05 1 106 13 13 DA H3' H 4.72 0.05 1 107 13 13 DA H4' H 3.92 0.05 1 108 13 13 DA H5' H 3.63 0.05 1 109 13 13 DA H2'' H 2.36 0.05 1 110 13 13 DA H5'' H 3.73 0.05 1 111 14 14 DA H8 H 7.97 0.05 1 112 14 14 DA H1' H 6.04 0.05 1 113 14 14 DA H2' H 2.11 0.05 1 114 14 14 DA H3' H 4.57 0.05 1 115 14 14 DA H4' H 4.12 0.05 1 116 14 14 DA H5' H 3.84 0.05 1 117 14 14 DA H2'' H 2.45 0.05 1 118 14 14 DA H5'' H 3.92 0.05 1 119 15 15 DT H6 H 6.66 0.05 1 120 15 15 DT H1' H 5.42 0.05 1 121 15 15 DT H2' H 1.43 0.05 1 122 15 15 DT H3' H 4.61 0.05 1 123 15 15 DT H4' H 4.13 0.05 1 124 15 15 DT H5' H 3.62 0.05 1 125 15 15 DT H2'' H 2.19 0.05 1 126 15 15 DT H5'' H 4.03 0.05 1 127 15 15 DT H71 H 1.15 0.05 1 128 15 15 DT H72 H 1.15 0.05 1 129 15 15 DT H73 H 1.15 0.05 1 130 16 16 DT H6 H 7.66 0.05 1 131 16 16 DT H1' H 6.21 0.05 1 132 16 16 DT H2' H 2.02 0.05 1 133 16 16 DT H3' H 4.62 0.05 1 134 16 16 DT H4' H 3.74 0.05 1 135 16 16 DT H5' H 3.05 0.05 2 136 16 16 DT H2'' H 2.45 0.05 1 137 16 16 DT H71 H 1.53 0.05 1 138 16 16 DT H72 H 1.53 0.05 1 139 16 16 DT H73 H 1.53 0.05 1 140 17 17 DG H1 H 11.69 0.05 1 141 17 17 DG H8 H 7.44 0.05 1 142 17 17 DG H1' H 6.11 0.05 1 143 17 17 DG H2' H 3.37 0.05 1 144 17 17 DG H3' H 4.81 0.05 1 145 17 17 DG H4' H 4.46 0.05 1 146 17 17 DG H5' H 4.13 0.05 1 147 17 17 DG H2'' H 2.96 0.05 1 148 17 17 DG H5'' H 4.41 0.05 1 149 18 18 DG H1 H 11.30 0.05 1 150 18 18 DG H8 H 7.76 0.05 1 151 18 18 DG H1' H 6.00 0.05 1 152 18 18 DG H2' H 2.41 0.05 1 153 18 18 DG H3' H 4.92 0.05 1 154 18 18 DG H4' H 4.44 0.05 1 155 18 18 DG H5' H 4.17 0.05 1 156 18 18 DG H2'' H 2.82 0.05 1 157 18 18 DG H5'' H 4.32 0.05 1 158 19 19 DG H1 H 10.89 0.05 1 159 19 19 DG H8 H 7.43 0.05 1 160 19 19 DG H1' H 6.37 0.05 1 161 19 19 DG H2' H 2.64 0.05 2 162 19 19 DG H3' H 5.04 0.05 1 163 19 19 DG H4' H 4.57 0.05 1 164 19 19 DG H5' H 4.29 0.05 1 165 19 19 DG H5'' H 4.34 0.05 1 166 20 20 DC H5 H 6.09 0.05 1 167 20 20 DC H6 H 7.93 0.05 1 168 20 20 DC H1' H 6.40 0.05 1 169 20 20 DC H2' H 2.26 0.05 1 170 20 20 DC H3' H 4.98 0.05 1 171 20 20 DC H4' H 4.77 0.05 1 172 20 20 DC H5' H 4.27 0.05 2 173 20 20 DC H2'' H 2.76 0.05 1 174 21 21 DG H1 H 11.55 0.05 1 175 21 21 DG H8 H 6.48 0.05 1 176 21 21 DG H1' H 5.34 0.05 1 177 21 21 DG H2' H 2.85 0.05 2 178 21 21 DG H3' H 5.00 0.05 1 179 21 21 DG H4' H 4.79 0.05 1 180 21 21 DG H5' H 3.91 0.05 1 181 21 21 DG H5'' H 4.30 0.05 1 182 22 22 DG H1 H 11.38 0.05 1 183 22 22 DG H8 H 8.02 0.05 1 184 22 22 DG H1' H 5.73 0.05 1 185 22 22 DG H2' H 2.53 0.05 1 186 22 22 DG H3' H 4.98 0.05 1 187 22 22 DG H4' H 4.33 0.05 1 188 22 22 DG H5' H 3.98 0.05 1 189 22 22 DG H2'' H 2.61 0.05 1 190 22 22 DG H5'' H 4.15 0.05 1 191 23 23 DG H1 H 11.19 0.05 1 192 23 23 DG H8 H 7.69 0.05 1 193 23 23 DG H1' H 6.30 0.05 1 194 23 23 DG H2' H 2.44 0.05 1 195 23 23 DG H3' H 4.58 0.05 1 196 23 23 DG H4' H 4.28 0.05 1 197 23 23 DG H5' H 4.13 0.05 1 198 23 23 DG H2'' H 2.34 0.05 1 199 23 23 DG H5'' H 4.18 0.05 1 stop_ save_