data_5640 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Random Coil Proton and Carbon Chemical Shifts of Deoxyribonucleic Acids SS7 ; _BMRB_accession_number 5640 _BMRB_flat_file_name bmr5640.str _Entry_type new _Submission_date 2002-12-20 _Accession_date 2002-12-23 _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 Lam 'Sik Lok' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 90 "13C chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2004-01-06 update author 'addition of carbon chemical shifts' 2003-01-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5634 'chemical shifts of SS1.' 5635 'chemical shifts of SS2.' 5636 'chemical shifts of SS3.' 5637 'chemical shifts of SS4.' 5638 'chemical shifts of SS5.' 5639 'chemical shifts of SS6.' 5641 'chemical shifts of SS8.' 5642 'chemical shifts of SS9.' 5643 'chemical shifts of SS10.' 5644 'chemical shifts of SS11.' 5645 'chemical shifts of SS12.' 5646 'chemical shifts of SS13.' 5647 'chemical shifts of SS14.' 5648 'chemical shifts of SS15.' 5649 'chemical shifts of SS16.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Random coil carbon chemical shifts of deoxyribonucleic acids' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14675814 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kwok 'Chit Wan' . . 2 Ho 'Cheuk Nang' . . 3 Chi 'Lai Man' . . 4 Lam 'Sik Lok' . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_volume 166 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11 _Page_last 18 _Year 2004 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Random Coil Proton Chemical Shifts of Deoxyribonucleic Acids' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12522297 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lam 'Sik Lok' . . 2 Ip LN . . 3 Cui X . . 4 Ho CN . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 24 _Journal_issue 4 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 329 _Page_last 337 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_SS7 _Saveframe_category molecular_system _Mol_system_name SS7 _Abbreviation_common SS7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SS7 $SS7 stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SS7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common SS7 _Abbreviation_common SS7 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence TAGCTGCGTCTATTGTT loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DG 4 DC 5 DT 6 DG 7 DC 8 DG 9 DT 10 DC 11 DT 12 DA 13 DT 14 DT 15 DG 16 DT 17 DT 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 _Details $SS7 . . . . . . unclassified. 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 $SS7 '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 $SS7 1.0 mM . urea 8 M . NaCl 150 mM . NaPi 10 mM . D2O 99.96 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ARX _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SS7 _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 DT H6 H 7.358 0.002 1 2 . 1 DT H1' H 6.012 0.002 1 3 . 1 DT H2' H 1.818 0.002 1 4 . 1 DT H2'' H 2.238 0.002 1 5 . 1 DT H3' H 4.642 0.002 1 6 . 1 DT C6 C 139.52 0.02 1 7 . 1 DT C1' C 87.69 0.02 1 8 . 1 DT C2' C 39.79 0.02 1 9 . 1 DT C3' C 78.18 0.02 1 10 . 2 DA H2 H 8.124 0.002 1 11 . 2 DA H8 H 8.163 0.002 1 12 . 2 DA H1' H 6.161 0.002 1 13 . 2 DA H2' H 2.631 0.002 1 14 . 2 DA H2'' H 2.697 0.002 1 15 . 2 DA H3' H 4.963 0.002 1 16 . 2 DA C2 C 155.57 0.02 1 17 . 2 DA C8 C 141.98 0.02 1 18 . 2 DA C1' C 85.92 0.02 1 19 . 2 DA C2' C 39.62 0.02 1 20 . 2 DA C3' C 79.20 0.02 1 21 . 3 DG H8 H 7.888 0.002 1 22 . 3 DG H1' H 5.996 0.002 1 23 . 3 DG H2' H 2.601 0.002 1 24 . 3 DG H2'' H 2.661 0.002 1 25 . 3 DG H3' H 4.975 0.002 1 26 . 3 DG C8 C 139.08 0.02 1 27 . 3 DG C1' C 85.22 0.02 1 28 . 3 DG C2' C 40.43 0.02 1 29 . 3 DG C3' C 78.28 0.02 1 30 . 4 DC H5 H 5.827 0.002 1 31 . 4 DC H6 H 7.675 0.002 1 32 . 4 DC H1' H 6.232 0.002 1 33 . 4 DC H2' H 2.234 0.002 1 34 . 4 DC H2'' H 2.512 0.002 1 35 . 4 DC H3' H 4.843 0.002 1 36 . 4 DC C5 C 98.70 0.02 1 37 . 4 DC C6 C 143.57 0.02 1 38 . 4 DC C1' C 88.10 0.02 1 39 . 4 DC C2' C 41.06 0.02 1 40 . 4 DC C3' C 77.91 0.02 1 41 . 5 DT H6 H 7.429 0.002 1 42 . 5 DT H1' H 6.081 0.002 1 43 . 5 DT H2' H 1.977 0.002 1 44 . 5 DT H2'' H 2.345 0.002 1 45 . 5 DT H3' H 4.788 0.002 1 46 . 5 DT C6 C 139.31 0.02 1 47 . 5 DT C1' C 87.53 0.02 1 48 . 5 DT C2' C 39.88 0.02 1 49 . 5 DT C3' C 78.54 0.02 1 50 . 6 DG H8 H 7.926 0.002 1 51 . 6 DG H1' H 6.107 0.002 1 52 . 6 DG H2' H 2.607 0.002 1 53 . 6 DG H2'' H 2.700 0.002 1 54 . 6 DG H3' H 4.918 0.002 1 55 . 6 DG C8 C 139.59 0.02 1 56 . 6 DG C1' C 85.96 0.02 1 57 . 6 DG C2' C 40.25 0.02 1 58 . 6 DG C3' C 78.43 0.02 1 59 . 7 DC H5 H 5.846 0.002 1 60 . 7 DC H6 H 7.579 0.002 1 61 . 7 DC H1' H 6.107 0.002 1 62 . 7 DC H2' H 1.982 0.002 1 63 . 7 DC H2'' H 2.394 0.002 1 64 . 7 DC H3' H 4.762 0.002 1 65 . 7 DC C5 C 98.69 0.02 1 66 . 7 DC C6 C 143.39 0.02 1 67 . 7 DC C1' C 88.25 0.02 1 68 . 7 DC C2' C 40.90 0.02 1 69 . 7 DC C3' C 78.32 0.02 1 70 . 8 DG H8 H 7.923 0.002 1 71 . 8 DG H1' H 6.139 0.002 1 72 . 8 DG H2' H 2.702 0.002 1 73 . 8 DG H2'' H 2.794 0.002 1 74 . 8 DG H3' H 5.012 0.002 1 75 . 8 DG C8 C 139.59 0.02 1 76 . 8 DG C1' C 86.01 0.02 1 77 . 8 DG C2' C 40.14 0.02 1 78 . 8 DG C3' C 78.54 0.02 1 79 . 9 DT H6 H 7.477 0.002 1 80 . 9 DT H1' H 6.226 0.002 1 81 . 9 DT H2' H 2.270 0.002 1 82 . 9 DT H2'' H 2.450 0.002 1 83 . 9 DT H3' H 4.855 0.002 1 84 . 9 DT C6 C 139.35 0.02 1 85 . 9 DT C1' C 87.40 0.02 1 86 . 9 DT C2' C 40.37 0.02 1 87 . 9 DT C3' C 77.89 0.02 1 88 . 10 DC H5 H 5.980 0.002 1 89 . 10 DC H6 H 7.756 0.002 1 90 . 10 DC H1' H 6.219 0.002 1 91 . 10 DC H2' H 2.231 0.002 1 92 . 10 DC H2'' H 2.501 0.002 1 93 . 10 DC H3' H 4.821 0.002 1 94 . 10 DC C5 C 98.86 0.02 1 95 . 10 DC C6 C 143.67 0.02 1 96 . 10 DC C1' C 88.45 0.02 1 97 . 10 DC C2' C 41.04 0.02 1 98 . 10 DC C3' C 77.95 0.02 1 99 . 11 DT H6 H 7.402 0.002 1 100 . 11 DT H1' H 6.059 0.002 1 101 . 11 DT H2' H 1.927 0.002 1 102 . 11 DT H2'' H 2.294 0.002 1 103 . 11 DT H3' H 4.782 0.002 1 104 . 11 DT C6 C 139.33 0.02 1 105 . 11 DT C1' C 87.40 0.02 1 106 . 11 DT C2' C 39.87 0.02 1 107 . 11 DT C3' C 78.68 0.02 1 108 . 12 DA H2 H 8.149 0.002 1 109 . 12 DA H8 H 8.337 0.002 1 110 . 12 DA H1' H 6.372 0.002 1 111 . 12 DA H2' H 2.775 0.002 1 112 . 12 DA H2'' H 2.848 0.002 1 113 . 12 DA H3' H 5.013 0.002 1 114 . 12 DA C2 C 155.69 0.02 1 115 . 12 DA C8 C 142.28 0.02 1 116 . 12 DA C1' C 86.12 0.02 1 117 . 12 DA C2' C 40.46 0.02 1 118 . 12 DA C3' C 78.41 0.02 1 119 . 13 DT H6 H 7.477 0.002 1 120 . 13 DT H1' H 6.148 0.002 1 121 . 13 DT H2' H 2.270 0.002 1 122 . 13 DT H2'' H 2.450 0.002 1 123 . 13 DT H3' H 4.855 0.002 1 124 . 13 DT C6 C 139.35 0.02 1 125 . 13 DT C1' C 87.40 0.02 1 126 . 13 DT C2' C 40.37 0.02 1 127 . 13 DT C3' C 77.81 0.02 1 128 . 14 DT H6 H 7.445 0.002 1 129 . 14 DT H1' H 6.099 0.002 1 130 . 14 DT H2' H 2.051 0.002 1 131 . 14 DT H2'' H 2.361 0.002 1 132 . 14 DT H3' H 4.788 0.002 1 133 . 14 DT C6 C 139.42 0.02 1 134 . 14 DT C1' C 87.50 0.02 1 135 . 14 DT C2' C 39.94 0.02 1 136 . 14 DT C3' C 78.54 0.02 1 137 . 15 DG H8 H 7.947 0.002 1 138 . 15 DG H1' H 6.158 0.002 1 139 . 15 DG H2' H 2.688 0.002 1 140 . 15 DG H2'' H 2.805 0.002 1 141 . 15 DG H3' H 4.993 0.002 1 142 . 15 DG C8 C 139.88 0.02 1 143 . 15 DG C1' C 86.20 0.02 1 144 . 15 DG C2' C 40.16 0.02 1 145 . 15 DG C3' C 78.58 0.02 1 146 . 16 DT H6 H 7.526 0.002 1 147 . 16 DT H1' H 6.236 0.002 1 148 . 16 DT H2' H 2.359 0.002 1 149 . 16 DT H2'' H 2.514 0.002 1 150 . 16 DT H3' H 4.873 0.002 1 151 . 16 DT C6 C 139.46 0.02 1 152 . 16 DT C1' C 87.40 0.02 1 153 . 16 DT C2' C 40.50 0.02 1 154 . 16 DT C3' C 77.62 0.02 1 155 . 17 DT H6 H 7.615 0.002 1 156 . 17 DT H1' H 6.268 0.002 1 157 . 17 DT H2' H 2.346 0.002 1 158 . 17 DT H2'' H 2.346 0.002 1 159 . 17 DT H3' H 4.537 0.002 1 160 . 17 DT C6 C 139.82 0.02 1 161 . 17 DT C1' C 87.76 0.02 1 162 . 17 DT C2' C 41.53 0.02 1 163 . 17 DT C3' C 73.39 0.02 1 stop_ save_