data_30254 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A6-DNA structure ; _BMRB_accession_number 30254 _BMRB_flat_file_name bmr30254.str _Entry_type original _Submission_date 2017-02-26 _Accession_date 2017-02-26 _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 Sathyamoorthy B. . . 2 Shi H. . . 3 Xue Y. . . 4 Al-Hashimi H. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 161 "13C chemical shifts" 115 "15N chemical shifts" 10 "31P chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-16 update author 'update assignments' 2019-05-24 update BMRB 'update entry citation' 2017-04-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30253 'DNA Duplexes containing m1A - A2-DNA structure' 30255 'DNA Duplexes containing m1A - A6-DNAm1A16 structure' stop_ _Original_release_date 2017-03-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28369571 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sathyamoorthy B. . . 2 Shi H. . . 3 Zhou H. . . 4 Xue Y. . . 5 Rangadurai A. . . 6 Merriman D. K. . 7 Al-Hashimi H. M. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 45 _Journal_issue 9 _Journal_ASTM NARHAD _Journal_ISSN 1362-4962 _Journal_CSD 0389 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5586 _Page_last 5601 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*AP*AP*AP*AP*AP*TP*CP*G)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 3659.387 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; CGATTTTTTGGC ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DA 4 DT 5 DT 6 DT 7 DT 8 DT 9 DT 10 DG 11 DG 12 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_2 _Molecular_mass 3664.433 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; GCCAAAAAATCG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DC 4 DA 5 DA 6 DA 7 DA 8 DA 9 DA 10 DT 11 DC 12 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 $entity_1 . 32630 . . . . $entity_2 . 32630 . . . . 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_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "3.5 mM DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3.5 mM 'natural abundance' $entity_2 3.5 mM 'natural abundance' 'sodium phosphate buffer' 15 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "3.5 mM DNA (5'-D(*GP*CP*CP*AP*AP*AP*AP*AP*AP*TP*CP*G)-3'), 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 3.25 mM 3 3.5 'natural abundance' $entity_2 3.25 mM 3 3.5 'natural abundance' 'sodium phosphate buffer' 15 mM . . 'natural abundance' 'sodium chloride' 25 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_software_2 _Saveframe_category software _Name SPARKY _Version NMRFAM loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_SOFAST-HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N SOFAST-HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_SOFAST-HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C SOFAST-HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-31P_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_TROSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C TROSY' _Sample_label $sample_1 save_ save_2D_1H-13C_TROSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C TROSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 C 13 'methyl carbons' ppm 14 external indirect . . . 0.25144953 TSP H 1 'methyl protons' ppm -0.10 external direct . . . 1 TSP N 15 nitrogen ppm 155 external indirect . . . 0.10136330 'phosphoric acid (85%)' P 31 phosphorus ppm 0.10 external direct . . . 1 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N SOFAST-HMQC' '2D 1H-13C SOFAST-HMQC' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-31P HSQC' '2D 1H-13C TROSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 DC H1' H 5.67 0.04 6 2 1 1 DC H2' H 2.32 0.04 6 3 1 1 DC H2'' H 1.8 0.04 6 4 1 1 DC H4' H 4.01 0.04 6 5 1 1 DC H5 H 5.85 0.04 6 6 1 1 DC H6 H 7.56 0.04 6 7 1 1 DC C1' C 87.9 0.2 6 8 1 1 DC C2' C 40 0.2 6 9 1 1 DC C4' C 88.3 0.2 6 10 1 1 DC C5 C 99.8 0.2 6 11 1 1 DC C6 C 143.1 0.2 6 12 2 2 DG H1 H 12.82 0.04 6 13 2 2 DG H1' H 5.49 0.04 6 14 2 2 DG H2' H 2.78 0.04 6 15 2 2 DG H2'' H 2.69 0.04 6 16 2 2 DG H4' H 4.3 0.04 6 17 2 2 DG H8 H 7.91 0.04 6 18 2 2 DG C1' C 84 0.2 6 19 2 2 DG C2' C 39.9 0.2 6 20 2 2 DG C4' C 87.4 0.2 6 21 2 2 DG C8 C 138.2 0.2 6 22 2 2 DG N1 N 147.3 0.2 6 23 2 2 DG P P -0.39 0.04 6 24 3 3 DA H1' H 6.3 0.04 6 25 3 3 DA H2 H 7.83 0.04 6 26 3 3 DA H2' H 2.97 0.04 6 27 3 3 DA H2'' H 2.68 0.04 6 28 3 3 DA H4' H 4.49 0.04 6 29 3 3 DA H8 H 8.24 0.04 6 30 3 3 DA C1' C 85 0.2 6 31 3 3 DA C2 C 155 0.2 6 32 3 3 DA C2' C 41.3 0.2 6 33 3 3 DA C4' C 87.8 0.2 6 34 3 3 DA C8 C 141.5 0.2 6 35 3 3 DA P P -0.45 0.04 6 36 4 4 DT H1' H 5.94 0.04 6 37 4 4 DT H2' H 2.6 0.04 6 38 4 4 DT H2'' H 2.02 0.04 6 39 4 4 DT H3 H 13.77 0.04 6 40 4 4 DT H4' H 4.21 0.04 6 41 4 4 DT H6 H 7.14 0.04 6 42 4 4 DT H71 H 1.34 0.04 6 43 4 4 DT H72 H 1.34 0.04 6 44 4 4 DT H73 H 1.34 0.04 6 45 4 4 DT C1' C 84.8 0.2 6 46 4 4 DT C2' C 39.1 0.2 6 47 4 4 DT C4' C 85.4 0.2 6 48 4 4 DT C6 C 138.4 0.2 6 49 4 4 DT C7 C 14 0.2 6 50 4 4 DT N3 N 159.3 0.2 6 51 4 4 DT P P -0.85 0.04 6 52 5 5 DT H1' H 6.17 0.04 6 53 5 5 DT H2' H 2.65 0.04 6 54 5 5 DT H2'' H 2.23 0.04 6 55 5 5 DT H3 H 14.06 0.04 6 56 5 5 DT H4' H 4.24 0.04 6 57 5 5 DT H6 H 7.42 0.04 6 58 5 5 DT H71 H 1.51 0.04 6 59 5 5 DT H72 H 1.51 0.04 6 60 5 5 DT H73 H 1.51 0.04 6 61 5 5 DT C1' C 85.2 0.2 6 62 5 5 DT C2' C 39 0.2 6 63 5 5 DT C4' C 85.9 0.2 6 64 5 5 DT C6 C 140.2 0.2 6 65 5 5 DT C7 C 14.4 0.2 6 66 5 5 DT N3 N 159.9 0.2 6 67 5 5 DT P P -0.78 0.04 6 68 6 6 DT H1' H 6.17 0.04 6 69 6 6 DT H2' H 2.64 0.04 6 70 6 6 DT H2'' H 2.22 0.04 6 71 6 6 DT H3 H 13.99 0.04 6 72 6 6 DT H4' H 4.21 0.04 6 73 6 6 DT H6 H 7.44 0.04 6 74 6 6 DT H71 H 1.59 0.04 6 75 6 6 DT H72 H 1.59 0.04 6 76 6 6 DT H73 H 1.59 0.04 6 77 6 6 DT C1' C 85.3 0.2 6 78 6 6 DT C2' C 39 0.2 6 79 6 6 DT C4' C 86 0.2 6 80 6 6 DT C6 C 140.3 0.2 6 81 6 6 DT C7 C 14.4 0.2 6 82 6 6 DT N3 N 159.9 0.2 6 83 6 6 DT P P -0.84 0.04 6 84 7 7 DT H1' H 6.13 0.04 6 85 7 7 DT H2' H 2.67 0.04 6 86 7 7 DT H2'' H 2.2 0.04 6 87 7 7 DT H3 H 13.82 0.04 6 88 7 7 DT H4' H 4.23 0.04 6 89 7 7 DT H6 H 7.43 0.04 6 90 7 7 DT H71 H 1.57 0.04 6 91 7 7 DT H72 H 1.57 0.04 6 92 7 7 DT H73 H 1.57 0.04 6 93 7 7 DT C1' C 85.2 0.2 6 94 7 7 DT C2' C 39 0.2 6 95 7 7 DT C4' C 86 0.2 6 96 7 7 DT C6 C 140.2 0.2 6 97 7 7 DT C7 C 14.4 0.2 6 98 7 7 DT N3 N 159.6 0.2 6 99 7 7 DT P P -0.73 0.04 6 100 8 8 DT H1' H 6.06 0.04 6 101 8 8 DT H2' H 2.59 0.04 6 102 8 8 DT H2'' H 2.11 0.04 6 103 8 8 DT H3 H 13.77 0.04 6 104 8 8 DT H4' H 4.18 0.04 6 105 8 8 DT H6 H 7.42 0.04 6 106 8 8 DT H71 H 1.61 0.04 6 107 8 8 DT H72 H 1.61 0.04 6 108 8 8 DT H73 H 1.61 0.04 6 109 8 8 DT C1' C 85.2 0.2 6 110 8 8 DT C2' C 38.8 0.2 6 111 8 8 DT C4' C 85.8 0.2 6 112 8 8 DT C6 C 140.2 0.2 6 113 8 8 DT C7 C 14.5 0.2 6 114 8 8 DT N3 N 159.4 0.2 6 115 8 8 DT P P -0.7 0.04 6 116 9 9 DT H1' H 5.74 0.04 6 117 9 9 DT H2' H 2.36 0.04 6 118 9 9 DT H2'' H 1.97 0.04 6 119 9 9 DT H3 H 13.74 0.04 6 120 9 9 DT H4' H 4.08 0.04 6 121 9 9 DT H6 H 7.23 0.04 6 122 9 9 DT H71 H 1.64 0.04 6 123 9 9 DT H72 H 1.64 0.04 6 124 9 9 DT H73 H 1.64 0.04 6 125 9 9 DT C1' C 85 0.2 6 126 9 9 DT C2' C 39.1 0.2 6 127 9 9 DT C4' C 85.3 0.2 6 128 9 9 DT C6 C 139.6 0.2 6 129 9 9 DT C7 C 14.6 0.2 6 130 9 9 DT N3 N 159.1 0.2 6 131 9 9 DT P P -0.7 0.04 6 132 10 10 DG H1 H 12.84 0.04 6 133 10 10 DG H1' H 5.57 0.04 6 134 10 10 DG H2' H 2.68 0.04 6 135 10 10 DG H4' H 4.31 0.04 6 136 10 10 DG H8 H 7.84 0.04 6 137 10 10 DG C1' C 84.1 0.2 6 138 10 10 DG C2' C 40.2 0.2 6 139 10 10 DG C4' C 87.7 0.2 6 140 10 10 DG C8 C 138.5 0.2 6 141 10 10 DG N1 N 147.2 0.2 6 142 10 10 DG P P -0.48 0.04 6 143 11 11 DG H1 H 13.06 0.04 6 144 11 11 DG H1' H 5.94 0.04 6 145 11 11 DG H2' H 2.69 0.04 6 146 11 11 DG H2'' H 2.51 0.04 6 147 11 11 DG H4' H 4.34 0.04 6 148 11 11 DG H8 H 7.73 0.04 6 149 11 11 DG C1' C 84.9 0.2 6 150 11 11 DG C2' C 41.1 0.2 6 151 11 11 DG C4' C 86.9 0.2 6 152 11 11 DG C8 C 137.5 0.2 6 153 11 11 DG N1 N 147.4 0.2 6 154 11 11 DG P P -0.22 0.04 6 155 12 12 DC H1' H 6.15 0.04 6 156 12 12 DC H2' H 2.14 0.04 6 157 12 12 DC H4' H 3.99 0.04 6 158 12 12 DC H5 H 5.41 0.04 6 159 12 12 DC H6 H 7.41 0.04 6 160 12 12 DC C1' C 86.5 0.2 6 161 12 12 DC C2' C 41.6 0.2 6 162 12 12 DC C4' C 86.6 0.2 6 163 12 12 DC C5 C 98.5 0.2 6 164 12 12 DC C6 C 143.2 0.2 6 165 12 12 DC P P -0.41 0.04 6 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N SOFAST-HMQC' '2D 1H-13C SOFAST-HMQC' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-31P HSQC' '2D 1H-13C TROSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 13 1 DG H1' H 5.97 0.04 6 2 13 1 DG H2' H 2.75 0.04 6 3 13 1 DG H2'' H 2.62 0.04 6 4 13 1 DG H4' H 4.22 0.04 6 5 13 1 DG H8 H 7.95 0.04 6 6 13 1 DG C1' C 85.3 0.2 6 7 13 1 DG C2' C 40.3 0.2 6 8 13 1 DG C4' C 89.1 0.2 6 9 13 1 DG C8 C 138.8 0.2 6 10 14 2 DC H1' H 6.02 0.04 6 11 14 2 DC H2' H 2.43 0.04 6 12 14 2 DC H2'' H 2.08 0.04 6 13 14 2 DC H4' H 4.2 0.04 6 14 14 2 DC H5 H 5.37 0.04 6 15 14 2 DC H6 H 7.44 0.04 6 16 14 2 DC C1' C 86.7 0.2 6 17 14 2 DC C2' C 39.7 0.2 6 18 14 2 DC C4' C 86.1 0.2 6 19 14 2 DC C5 C 98.9 0.2 6 20 14 2 DC C6 C 142.8 0.2 6 21 14 2 DC P P -0.61 0.04 6 22 15 3 DC H1' H 5.24 0.04 6 23 15 3 DC H2' H 2.18 0.04 6 24 15 3 DC H2'' H 1.9 0.04 6 25 15 3 DC H4' H 4.01 0.04 6 26 15 3 DC H5 H 5.61 0.04 6 27 15 3 DC H6 H 7.41 0.04 6 28 15 3 DC C1' C 86.3 0.2 6 29 15 3 DC C2' C 39.3 0.2 6 30 15 3 DC C4' C 85.7 0.2 6 31 15 3 DC C5 C 99 0.2 6 32 15 3 DC C6 C 143.2 0.2 6 33 15 3 DC P P -0.54 0.04 6 34 16 4 DA H1' H 5.68 0.04 6 35 16 4 DA H2 H 7.18 0.04 6 36 16 4 DA H2' H 2.75 0.04 6 37 16 4 DA H2'' H 2.67 0.04 6 38 16 4 DA H4' H 4.31 0.04 6 39 16 4 DA H8 H 8.15 0.04 6 40 16 4 DA C1' C 84.5 0.2 6 41 16 4 DA C2 C 154.2 0.2 6 42 16 4 DA C2' C 40.1 0.2 6 43 16 4 DA C4' C 87.7 0.2 6 44 16 4 DA C8 C 141.5 0.2 6 45 16 4 DA P P -0.24 0.04 6 46 17 5 DA H1' H 5.66 0.04 6 47 17 5 DA H2 H 6.95 0.04 6 48 17 5 DA H2' H 2.72 0.04 6 49 17 5 DA H2'' H 2.51 0.04 6 50 17 5 DA H4' H 4.34 0.04 6 51 17 5 DA H8 H 8.02 0.04 6 52 17 5 DA C1' C 84 0.2 6 53 17 5 DA C2 C 153.7 0.2 6 54 17 5 DA C2' C 40.8 0.2 6 55 17 5 DA C4' C 87.1 0.2 6 56 17 5 DA C8 C 140.9 0.2 6 57 17 5 DA P P -0.62 0.04 6 58 18 6 DA H1' H 5.71 0.04 6 59 18 6 DA H2 H 6.87 0.04 6 60 18 6 DA H2' H 2.77 0.04 6 61 18 6 DA H2'' H 2.46 0.04 6 62 18 6 DA H4' H 4.35 0.04 6 63 18 6 DA H8 H 7.93 0.04 6 64 18 6 DA C1' C 84.2 0.2 6 65 18 6 DA C2 C 153.5 0.2 6 66 18 6 DA C2' C 41.3 0.2 6 67 18 6 DA C4' C 87.1 0.2 6 68 18 6 DA C8 C 140.9 0.2 6 69 18 6 DA P P -0.64 0.04 6 70 19 7 DA H1' H 5.8 0.04 6 71 19 7 DA H2 H 6.88 0.04 6 72 19 7 DA H2' H 2.86 0.04 6 73 19 7 DA H2'' H 2.44 0.04 6 74 19 7 DA H4' H 4.36 0.04 6 75 19 7 DA H8 H 7.88 0.04 6 76 19 7 DA C1' C 84.2 0.2 6 77 19 7 DA C2 C 153.4 0.2 6 78 19 7 DA C2' C 41.7 0.2 6 79 19 7 DA C4' C 87 0.2 6 80 19 7 DA C8 C 140.8 0.2 6 81 19 7 DA P P -0.74 0.04 6 82 20 8 DA H1' H 5.87 0.04 6 83 20 8 DA H2 H 6.97 0.04 6 84 20 8 DA H2' H 2.88 0.04 6 85 20 8 DA H2'' H 2.46 0.04 6 86 20 8 DA H4' H 4.41 0.04 6 87 20 8 DA H8 H 7.86 0.04 6 88 20 8 DA C1' C 84 0.2 6 89 20 8 DA C2 C 153.3 0.2 6 90 20 8 DA C2' C 41.9 0.2 6 91 20 8 DA C4' C 86.8 0.2 6 92 20 8 DA C8 C 140.7 0.2 6 93 20 8 DA P P -0.78 0.04 6 94 21 9 DA H1' H 6.05 0.04 6 95 21 9 DA H2 H 7.61 0.04 6 96 21 9 DA H2' H 2.86 0.04 6 97 21 9 DA H2'' H 2.43 0.04 6 98 21 9 DA H4' H 4.43 0.04 6 99 21 9 DA H8 H 7.93 0.04 6 100 21 9 DA C1' C 84.6 0.2 6 101 21 9 DA C2 C 154.5 0.2 6 102 21 9 DA C2' C 41.9 0.2 6 103 21 9 DA C4' C 86.8 0.2 6 104 21 9 DA C8 C 141 0.2 6 105 21 9 DA P P -0.7 0.04 6 106 22 10 DT H1' H 5.89 0.04 6 107 22 10 DT H2' H 2.42 0.04 6 108 22 10 DT H2'' H 1.91 0.04 6 109 22 10 DT H3 H 13.61 0.04 6 110 22 10 DT H4' H 4.18 0.04 6 111 22 10 DT H6 H 7.02 0.04 6 112 22 10 DT H71 H 1.16 0.04 6 113 22 10 DT H72 H 1.16 0.04 6 114 22 10 DT H73 H 1.16 0.04 6 115 22 10 DT C1' C 84.9 0.2 6 116 22 10 DT C2' C 39.5 0.2 6 117 22 10 DT C4' C 85.1 0.2 6 118 22 10 DT C6 C 138.5 0.2 6 119 22 10 DT C7 C 13.9 0.2 6 120 22 10 DT N3 N 159.3 0.2 6 121 22 10 DT P P -0.76 0.04 6 122 23 11 DC H1' H 5.71 0.04 6 123 23 11 DC H2' H 2.35 0.04 6 124 23 11 DC H2'' H 1.97 0.04 6 125 23 11 DC H4' H 4.1 0.04 6 126 23 11 DC H5 H 5.57 0.04 6 127 23 11 DC H6 H 7.41 0.04 6 128 23 11 DC C1' C 86.4 0.2 6 129 23 11 DC C2' C 39.5 0.2 6 130 23 11 DC C4' C 85.5 0.2 6 131 23 11 DC C5 C 98.7 0.2 6 132 23 11 DC C6 C 143.8 0.2 6 133 23 11 DC P P -0.58 0.04 6 134 24 12 DG H1' H 6.14 0.04 6 135 24 12 DG H2' H 2.59 0.04 6 136 24 12 DG H2'' H 2.34 0.04 6 137 24 12 DG H4' H 4.17 0.04 6 138 24 12 DG H8 H 7.91 0.04 6 139 24 12 DG C1' C 84.7 0.2 6 140 24 12 DG C2' C 41.9 0.2 6 141 24 12 DG C4' C 88.1 0.2 6 142 24 12 DG C8 C 139.3 0.2 6 143 24 12 DG P P -0.21 0.04 6 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30254 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 4 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> C1H1'-H6 5.673 7.559 >> C1H1'-G2H8 5.673 7.917 >> C1H2"-H1' 2.317 5.667 >> C1H2"-H6 2.315 7.559 >> C1H2"-G2H8 2.316 7.914 >> C1H2'-H1' 1.792 5.668 >> C1H2'-H5 1.794 5.852 >> C1H2'-H6 1.794 7.559 >> C1H2'-G2H8 1.794 7.916 >> C1H4'-H1' 4.009 5.668 >> C1H5-H6 5.856 7.559 >> C1H6-G2H8 7.561 7.916 >> G2H1'-H8 5.485 7.915 >> G2H1'-A3H8 5.485 8.240 >> G2H2"-H1' 2.774 5.489 >> G2H2"-H8 2.773 7.916 >> G2H2"-A3H8 2.774 8.240 >> G2H2'-H1' 2.683 5.491 >> G2H2'-H8 2.683 7.915 >> G2H2'-A3H8 2.682 8.240 >> G2H4'-H1' 4.307 5.488 >> G2H8-A3H8 7.915 8.240 >> A3H1'-H8 6.298 8.240 >> A3H1'-T4H6 6.298 7.147 >> A3H2"-H1' 2.963 6.298 >> A3H2"-H8 2.962 8.240 >> A3H2"-T4H6 2.963 7.147 >> A3H2'-H1' 2.675 6.298 >> A3H2'-H8 2.666 8.240 >> A3H2'-T4H6 2.675 7.147 >> A3H4'-H1' 4.507 6.298 >> T4H1'-H6 5.940 7.147 >> T4H1'-T5H6 5.938 7.417 >> T4H2"-H1' 2.593 5.937 >> T4H2"-H6 2.593 7.147 >> T4H2"-T5H6 2.593 7.421 >> T4H2'-H1' 2.024 5.937 >> T4H2'-H6 2.024 7.147 >> T4H2'-T5H6 2.025 7.420 >> T4H4'-H1' 4.218 5.937 >> T4H5#-A3H1' 1.332 6.298 >> T4H5#-A3H2" 1.332 2.971 >> T4H5#-A3H2' 1.332 2.674 >> T4H5#-A3H8 1.332 8.240 >> T4H5#-H6 1.332 7.147 >> T4H6-A3H8 7.148 8.240 >> T4H6-T5H6 7.147 7.420 >> T5H1'-H6 6.158 7.416 >> T5H2"-H1' 2.648 6.167 >> T5H2"-H6 2.651 7.421 >> T5H2'-H1' 2.226 6.168 >> T5H2'-H6 2.221 7.423 >> T5H4'-H1' 4.245 6.168 >> T5H5#-T4H1' 1.511 5.937 >> T5H5#-T4H2" 1.511 2.599 >> T5H5#-T4H2' 1.511 2.024 >> T5H5#-T4H6 1.511 7.147 >> T5H5#-H6 1.511 7.420 >> T6H1'-H6 6.168 7.441 >> T6H4'-H1' 4.239 6.167 >> T6H5#-T5H2" 1.587 2.650 >> T6H5#-T5H2' 1.584 2.212 >> T6H5#-H6 1.597 7.439 >> T7H1'-H6 6.129 7.434 >> T7H1'-T8H6 6.130 7.418 >> T7H2"-H1' 2.653 6.126 >> T7H2'-H1' 2.197 6.126 >> T7H4'-H1' 4.232 6.126 >> T7H5#-T6H1' 1.573 6.168 >> T7H5#-T6H1' 1.587 6.168 >> T7H5#-T6H2" 1.570 2.637 >> T7H5#-T6H2' 1.572 2.223 >> T7H5#-H6 1.580 7.439 >> T8H1'-H6 6.060 7.420 >> T8H1'-T9H6 6.060 7.228 >> T8H2"-H1' 2.586 6.059 >> T8H2"-T9H6 2.586 7.227 >> T8H2'-H1' 2.110 6.059 >> T8H2'-H6 2.118 7.417 >> T8H2'-T9H6 2.110 7.227 >> T8H4'-H1' 4.191 6.059 >> T8H5#-T7H1' 1.605 6.126 >> T8H5#-T7H2" 1.599 2.659 >> T8H5#-T7H2' 1.598 2.201 >> T8H5#-H6 1.574 7.420 >> T9H1'-H6 5.739 7.227 >> T9H1'-G10H8 5.736 7.839 >> T9H2"-H1' 2.357 5.730 >> T9H2"-H6 2.356 7.227 >> T9H2"-G10H8 2.356 7.839 >> T9H2'-H1' 1.959 5.733 >> T9H2'-H6 1.959 7.227 >> T9H2'-G10H8 1.960 7.839 >> T9H4'-H1' 4.073 5.733 >> T9H5#-T8H1' 1.640 6.059 >> T9H5#-T8H2" 1.640 2.591 >> T9H5#-T8H2' 1.640 2.110 >> T9H5#-T8H6 1.637 7.419 >> T9H5#-H6 1.640 7.227 >> T9H6-T8H6 7.226 7.421 >> T9H6-G10H8 7.228 7.839 >> G10H1'-H8 5.565 7.839 >> G10H1'-G11H8 5.566 7.726 >> G10H2'-H1' 2.676 5.562 >> G10H2'-H8 2.669 7.839 >> G10H2'-G11H8 2.670 7.727 >> G10H4'-H1' 4.337 5.562 >> G11H1'-H8 5.937 7.726 >> G11H1'-C12H6 5.934 7.417 >> G11H2"-H1' 2.683 5.934 >> G11H2"-H8 2.684 7.726 >> G11H2"-C12H5 2.684 5.416 >> G11H2"-C12H6 2.684 7.413 >> G11H2'-H1' 2.507 5.934 >> G11H2'-H8 2.507 7.726 >> G11H2'-C12H5 2.507 5.416 >> G11H2'-C12H6 2.507 7.414 >> G11H4'-H1' 4.349 5.934 >> G11H8-G10H8 7.727 7.839 >> C12H1'-H6 6.143 7.414 >> C12H2'-H1' 2.140 6.144 >> C12H2'-H5 2.128 5.415 >> C12H4'-H1' 3.989 6.144 >> C12H5-G11H8 5.408 7.726 >> C12H5-H6 5.408 7.414 >> C12H6-G11H8 7.414 7.726 >> G13H1'-H8 5.969 7.951 >> G13H1'-C14H6 5.969 7.446 >> G13H2"-H1' 2.744 5.966 >> G13H2"-H8 2.745 7.950 >> G13H2"-C14H5 2.744 5.374 >> G13H2"-C14H6 2.744 7.446 >> G13H2'-H1' 2.615 5.966 >> G13H2'-H8 2.613 7.951 >> G13H2'-C14H5 2.614 5.374 >> G13H2'-C14H6 2.611 7.445 >> G13H4'-H1' 4.222 5.966 >> C14H1'-H6 6.016 7.446 >> C14H1'-C15H6 6.017 7.404 >> C14H2"-H1' 2.431 6.015 >> C14H2"-H6 2.430 7.446 >> C14H2"-C15H5 2.432 5.609 >> C14H2"-C15H6 2.432 7.407 >> C14H2'-H1' 2.082 6.016 >> C14H2'-H5 2.080 5.374 >> C14H2'-H6 2.081 7.446 >> C14H2'-C15H5 2.080 5.609 >> C14H2'-C15H6 2.082 7.407 >> C14H4'-H1' 4.208 6.015 >> C14H5-G13H8 5.362 7.951 >> C14H5-H6 5.362 7.447 >> C14H6-G13H8 7.449 7.951 >> C15H1'-H6 5.226 7.405 >> C15H1'-A16H8 5.226 8.150 >> C15H2"-H1' 2.179 5.249 >> C15H2"-H6 2.183 7.405 >> C15H2"-A16H8 2.179 8.150 >> C15H2'-H1' 1.893 5.243 >> C15H2'-H5 1.892 5.610 >> C15H2'-H6 1.895 7.405 >> C15H2'-A16H8 1.892 8.150 >> C15H4'-H1' 4.006 5.249 >> C15H5-C14H6 5.613 7.446 >> C15H5-H6 5.613 7.404 >> C15H6-A16H8 7.404 8.151 >> A16H1'-H8 5.679 8.150 >> A16H1'-A17H8 5.679 8.022 >> A16H2"-H1' 2.743 5.672 >> A16H2"-H8 2.742 8.150 >> A16H2"-A17H8 2.742 8.021 >> A16H2'-H1' 2.659 5.673 >> A16H2'-H8 2.658 8.150 >> A16H2'-A17H8 2.660 8.023 >> A17H1'-H8 5.663 8.023 >> A17H1'-A18H8 5.658 7.934 >> A17H2-A16H2 6.953 7.179 >> A17H2"-H1' 2.712 5.654 >> A17H2"-H8 2.715 8.022 >> A17H2'-H1' 2.514 5.654 >> A17H2'-H8 2.513 8.023 >> A17H2'-A18H8 2.515 7.935 >> A17H4'-H1' 4.363 5.655 >> A17H8-A16H8 8.022 8.150 >> A18H1'-H8 5.718 7.934 >> A18H1'-A19H8 5.718 7.878 >> A18H2"-H1' 2.772 5.708 >> A18H2"-A19H8 2.771 7.879 >> A18H2'-H1' 2.454 5.708 >> A18H2'-H8 2.460 7.935 >> A18H4'-H1' 4.372 5.709 >> A19H1'-H8 5.799 7.878 >> A19H1'-A20H8 5.799 7.860 >> A19H2"-H1' 2.849 5.793 >> A19H2"-H8 2.848 7.877 >> A19H2"-A20H8 2.850 7.859 >> A19H2'-H1' 2.431 5.793 >> A19H2'-H8 2.435 7.878 >> A19H2'-A20H8 2.436 7.861 >> A19H4'-H1' 4.384 5.793 >> A20H1'-H8 5.873 7.859 >> A20H1'-A21H8 5.873 7.936 >> A20H2-A21H2 6.965 7.606 >> A20H2"-H1' 2.881 5.868 >> A20H2"-H8 2.871 7.858 >> A20H2"-A21H8 2.876 7.936 >> A20H2'-H1' 2.464 5.868 >> A20H2'-H8 2.463 7.861 >> A20H4'-H1' 4.423 5.868 >> A21H1'-H8 6.051 7.936 >> A21H1'-T22H6 6.051 7.025 >> A21H2-A3H2 7.607 7.835 >> A21H2"-H1' 2.862 6.050 >> A21H2"-H8 2.864 7.935 >> A21H2"-T22H6 2.861 7.025 >> A21H2'-H1' 2.415 6.050 >> A21H2'-H8 2.424 7.936 >> A21H2'-T22H6 2.417 7.023 >> A21H4'-H1' 4.450 6.051 >> T22H1'-H6 5.885 7.025 >> T22H1'-C23H6 5.886 7.409 >> T22H2"-H1' 2.407 5.881 >> T22H2"-H6 2.402 7.025 >> T22H2"-C23H5 2.409 5.569 >> T22H2"-C23H6 2.405 7.407 >> T22H2'-H1' 1.915 5.881 >> T22H2'-H6 1.915 7.025 >> T22H2'-C23H5 1.916 5.569 >> T22H4'-H1' 4.181 5.882 >> T22H5#-A21H1' 1.157 6.050 >> T22H5#-A21H2" 1.157 2.869 >> T22H5#-A21H2' 1.158 2.415 >> T22H5#-A21H8 1.157 7.936 >> T22H5#-H6 1.157 7.025 >> T22H5#-C23H5 1.157 5.569 >> T22H6-A21H8 7.025 7.936 >> T22H6-C23H6 7.026 7.409 >> C23H1'-H6 5.710 7.409 >> C23H1'-G24H8 5.710 7.915 >> C23H2"-H1' 2.349 5.706 >> C23H2"-H5 2.350 5.569 >> C23H2"-H6 2.348 7.410 >> C23H2"-G24H8 2.347 7.917 >> C23H2'-H1' 1.966 5.706 >> C23H2'-H5 1.963 5.569 >> C23H2'-H6 1.965 7.410 >> C23H2'-G24H8 1.966 7.916 >> C23H4'-H1' 4.100 5.705 >> C23H5-T22H6 5.572 7.025 >> C23H5-H6 5.571 7.410 >> C23H6-G24H8 7.411 7.917 >> G24H1'-H8 6.142 7.916 >> G24H2"-H1' 2.588 6.143 >> G24H2"-H8 2.589 7.916 >> G24H2'-H1' 2.337 6.142 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 22 ppm . . . 4.76 . . 30254 1 >> 2 . . H 1 H . . 22 ppm . . . 4.76 . . 30254 1 >> >> stop_ >> >>save_ >> ; save_