data_30253 ####################### # 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 - A2-DNA structure ; _BMRB_accession_number 30253 _BMRB_flat_file_name bmr30253.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" 155 "13C chemical shifts" 113 "15N chemical shifts" 10 "31P chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-24 update BMRB 'update entry citation' 2017-04-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30254 'DNA Duplexes containing m1A - A6-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(*GP*CP*AP*TP*CP*GP*AP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*AP*TP*CP*GP*AP*TP*GP*C)-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 3678.403 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; GCATCGATTGGC ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DA 4 DT 5 DC 6 DG 7 DA 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 3647.393 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; GCCAATCGATGC ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DC 4 DA 5 DA 6 DT 7 DC 8 DG 9 DA 10 DT 11 DG 12 DC 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(*GP*CP*AP*TP*CP*GP*AP*TP*TP*GP*GP*C)-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_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "3.5 mM DNA (5'-D(*GP*CP*CP*AP*AP*TP*CP*GP*AP*TP*GP*C)-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' 'peak picking' 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 'structure calculation' 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 0.1 pH pressure 1 . atm temperature 298 1 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 4.76 external direct . . . 1 TSP N 15 nitrogen ppm 155 external indirect . . . 0.10136330 'phosphoric acid' P 31 phosphorus ppm 0.1 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 DG H1' H 5.96 0.04 6 2 1 1 DG H2' H 2.74 0.04 6 3 1 1 DG H2'' H 2.61 0.04 6 4 1 1 DG H4' H 4.2 0.04 6 5 1 1 DG H8 H 7.93 0.04 6 6 1 1 DG C1' C 85.3 0.2 6 7 1 1 DG C2' C 40.3 0.2 6 8 1 1 DG C4' C 89.2 0.2 6 9 1 1 DG C8 C 138.8 0.2 6 10 2 2 DC H1' H 5.65 0.04 6 11 2 2 DC H2' H 2.46 0.04 6 12 2 2 DC H2'' H 2.16 0.04 6 13 2 2 DC H4' H 4.2 0.04 6 14 2 2 DC H5 H 5.42 0.04 6 15 2 2 DC H6 H 7.44 0.04 6 16 2 2 DC C1' C 86.4 0.2 6 17 2 2 DC C2' C 39.7 0.2 6 18 2 2 DC C4' C 86 0.2 6 19 2 2 DC C5 C 98.5 0.2 6 20 2 2 DC C6 C 142.8 0.2 6 21 2 2 DC P P -0.61 0.04 6 22 3 3 DA H1' H 6.28 0.04 6 23 3 3 DA H2 H 7.68 0.04 6 24 3 3 DA H2' H 2.94 0.04 6 25 3 3 DA H2'' H 2.68 0.04 6 26 3 3 DA H4' H 4.42 0.04 6 27 3 3 DA H8 H 8.32 0.04 6 28 3 3 DA C1' C 85.2 0.2 6 29 3 3 DA C2 C 154.6 0.2 6 30 3 3 DA C2' C 40.8 0.2 6 31 3 3 DA C4' C 87.7 0.2 6 32 3 3 DA C8 C 141.8 0.2 6 33 3 3 DA P P -0.26 0.04 6 34 4 4 DT H1' H 5.85 0.04 6 35 4 4 DT H2' H 2.39 0.04 6 36 4 4 DT H2'' H 1.97 0.04 6 37 4 4 DT H3 H 13.49 0.04 6 38 4 4 DT H4' H 4.14 0.04 6 39 4 4 DT H6 H 7.11 0.04 6 40 4 4 DT H71 H 1.37 0.04 6 41 4 4 DT H72 H 1.37 0.04 6 42 4 4 DT H73 H 1.37 0.04 6 43 4 4 DT C1' C 85 0.2 6 44 4 4 DT C2' C 39.1 0.2 6 45 4 4 DT C4' C 85.1 0.2 6 46 4 4 DT C6 C 138.3 0.2 6 47 4 4 DT C7 C 14.2 0.2 6 48 4 4 DT N3 N 158.9 0.2 6 49 4 4 DT P P -0.78 0.04 6 50 5 5 DC H1' H 5.54 0.04 6 51 5 5 DC H2' H 2.32 0.04 6 52 5 5 DC H2'' H 1.92 0.04 6 53 5 5 DC H4' H 4.06 0.04 6 54 5 5 DC H5 H 5.51 0.04 6 55 5 5 DC H6 H 7.34 0.04 6 56 5 5 DC C1' C 86.4 0.2 6 57 5 5 DC C2' C 39.6 0.2 6 58 5 5 DC C4' C 85.5 0.2 6 59 5 5 DC C5 C 98.8 0.2 6 60 5 5 DC C6 C 143.5 0.2 6 61 5 5 DC P P -0.54 0.04 6 62 6 6 DG H1 H 12.48 0.04 6 63 6 6 DG H1' H 5.61 0.04 6 64 6 6 DG H2' H 2.77 0.04 6 65 6 6 DG H2'' H 2.66 0.04 6 66 6 6 DG H4' H 4.31 0.04 6 67 6 6 DG H8 H 7.84 0.04 6 68 6 6 DG C1' C 83.9 0.2 6 69 6 6 DG C2' C 40.5 0.2 6 70 6 6 DG C4' C 87.2 0.2 6 71 6 6 DG C8 C 138.2 0.2 6 72 6 6 DG N1 N 146.9 0.2 6 73 6 6 DG P P -0.37 0.04 6 74 7 7 DA H1' H 6.17 0.04 6 75 7 7 DA H2 H 7.65 0.04 6 76 7 7 DA H2' H 2.89 0.04 6 77 7 7 DA H2'' H 2.59 0.04 6 78 7 7 DA H4' H 4.42 0.04 6 79 7 7 DA H8 H 8.1 0.04 6 80 7 7 DA C1' C 85.1 0.2 6 81 7 7 DA C2 C 154.6 0.2 6 82 7 7 DA C2' C 41.6 0.2 6 83 7 7 DA C4' C 87.4 0.2 6 84 7 7 DA C8 C 141.2 0.2 6 85 7 7 DA P P -0.66 0.04 6 86 8 8 DT H1' H 5.87 0.04 6 87 8 8 DT H2' H 2.46 0.04 6 88 8 8 DT H2'' H 1.91 0.04 6 89 8 8 DT H3 H 13.63 0.04 6 90 8 8 DT H4' H 4.13 0.04 6 91 8 8 DT H6 H 7.09 0.04 6 92 8 8 DT H71 H 1.26 0.04 6 93 8 8 DT H72 H 1.26 0.04 6 94 8 8 DT H73 H 1.26 0.04 6 95 8 8 DT C1' C 85.1 0.2 6 96 8 8 DT C2' C 39.1 0.2 6 97 8 8 DT C4' C 85.2 0.2 6 98 8 8 DT C6 C 138.3 0.2 6 99 8 8 DT C7 C 14 0.2 6 100 8 8 DT N3 N 159.1 0.2 6 101 8 8 DT P P -0.78 0.04 6 102 9 9 DT H1' H 5.75 0.04 6 103 9 9 DT H2' H 2.35 0.04 6 104 9 9 DT H2'' H 1.98 0.04 6 105 9 9 DT H3 H 13.75 0.04 6 106 9 9 DT H4' H 4.07 0.04 6 107 9 9 DT H6 H 7.2 0.04 6 108 9 9 DT H71 H 1.55 0.04 6 109 9 9 DT H72 H 1.55 0.04 6 110 9 9 DT H73 H 1.55 0.04 6 111 9 9 DT C1' C 85.3 0.2 6 112 9 9 DT C2' C 39 0.2 6 113 9 9 DT C4' C 85.5 0.2 6 114 9 9 DT C6 C 139.5 0.2 6 115 9 9 DT C7 C 14.6 0.2 6 116 9 9 DT N3 N 159.2 0.2 6 117 9 9 DT P P -0.78 0.04 6 118 10 10 DG H1 H 12.81 0.04 6 119 10 10 DG H1' H 5.58 0.04 6 120 10 10 DG H2' H 2.69 0.04 6 121 10 10 DG H2'' H 2.64 0.04 6 122 10 10 DG H4' H 4.32 0.04 6 123 10 10 DG H8 H 7.8 0.04 6 124 10 10 DG C1' C 84.1 0.2 6 125 10 10 DG C2' C 40.2 0.2 6 126 10 10 DG C4' C 87.1 0.2 6 127 10 10 DG C8 C 138.4 0.2 6 128 10 10 DG N1 N 147.3 0.2 6 129 10 10 DG P P -0.49 0.04 6 130 11 11 DG H1 H 13.06 0.04 6 131 11 11 DG H1' H 5.93 0.04 6 132 11 11 DG H2' H 2.69 0.04 6 133 11 11 DG H2'' H 2.51 0.04 6 134 11 11 DG H4' H 4.35 0.04 6 135 11 11 DG H8 H 7.71 0.04 6 136 11 11 DG C1' C 84.7 0.2 6 137 11 11 DG C2' C 41 0.2 6 138 11 11 DG C4' C 86.8 0.2 6 139 11 11 DG C8 C 137.5 0.2 6 140 11 11 DG N1 N 147.6 0.2 6 141 11 11 DG P P -0.24 0.04 6 142 12 12 DC H1' H 6.15 0.04 6 143 12 12 DC H2' H 2.14 0.04 6 144 12 12 DC H4' H 4 0.04 6 145 12 12 DC H5 H 5.41 0.04 6 146 12 12 DC H6 H 7.4 0.04 6 147 12 12 DC C1' C 86.5 0.2 6 148 12 12 DC C2' C 41.6 0.2 6 149 12 12 DC C4' C 86.6 0.2 6 150 12 12 DC C5 C 98.5 0.2 6 151 12 12 DC C6 C 143.2 0.2 6 152 12 12 DC P P -0.39 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 5.96 0.04 6 2 13 1 DG H2' H 2.76 0.04 6 3 13 1 DG H2'' H 2.59 0.04 6 4 13 1 DG H4' H 4.21 0.04 6 5 13 1 DG H8 H 7.92 0.04 6 6 13 1 DG C1' C 85.2 0.2 6 7 13 1 DG C2' C 40.1 0.2 6 8 13 1 DG C4' C 89.1 0.2 6 9 13 1 DG C8 C 138.7 0.2 6 10 14 2 DC H1' H 6.02 0.04 6 11 14 2 DC H2' H 2.44 0.04 6 12 14 2 DC H2'' H 2.1 0.04 6 13 14 2 DC H4' H 4.2 0.04 6 14 14 2 DC H5 H 5.36 0.04 6 15 14 2 DC H6 H 7.43 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 5.33 0.04 6 23 15 3 DC H2' H 2.3 0.04 6 24 15 3 DC H2'' H 2 0.04 6 25 15 3 DC H4' H 4.06 0.04 6 26 15 3 DC H5 H 5.6 0.04 6 27 15 3 DC H6 H 7.43 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 85.5 0.2 6 31 15 3 DC C5 C 98.9 0.2 6 32 15 3 DC C6 C 143.3 0.2 6 33 15 3 DC P P -0.53 0.04 6 34 16 4 DA H1' H 5.93 0.04 6 35 16 4 DA H2 H 7.19 0.04 6 36 16 4 DA H2' H 2.9 0.04 6 37 16 4 DA H2'' H 2.76 0.04 6 38 16 4 DA H4' H 4.39 0.04 6 39 16 4 DA H8 H 8.22 0.04 6 40 16 4 DA C1' C 84.6 0.2 6 41 16 4 DA C2 C 154 0.2 6 42 16 4 DA C2' C 40.5 0.2 6 43 16 4 DA C4' C 87.6 0.2 6 44 16 4 DA C8 C 141.6 0.2 6 45 16 4 DA P P -0.22 0.04 6 46 17 5 DA H1' H 6.13 0.04 6 47 17 5 DA H2 H 7.57 0.04 6 48 17 5 DA H2' H 2.86 0.04 6 49 17 5 DA H2'' H 2.52 0.04 6 50 17 5 DA H4' H 4.43 0.04 6 51 17 5 DA H8 H 8.13 0.04 6 52 17 5 DA C1' C 84.7 0.2 6 53 17 5 DA C2 C 154.5 0.2 6 54 17 5 DA C2' C 41.2 0.2 6 55 17 5 DA C4' C 87 0.2 6 56 17 5 DA C8 C 141.1 0.2 6 57 17 5 DA P P -0.55 0.04 6 58 18 6 DT H1' H 5.77 0.04 6 59 18 6 DT H2' H 2.37 0.04 6 60 18 6 DT H2'' H 1.93 0.04 6 61 18 6 DT H3 H 13.46 0.04 6 62 18 6 DT H4' H 4.11 0.04 6 63 18 6 DT H6 H 7.02 0.04 6 64 18 6 DT H71 H 1.27 0.04 6 65 18 6 DT H72 H 1.27 0.04 6 66 18 6 DT H73 H 1.27 0.04 6 67 18 6 DT C1' C 85 0.2 6 68 18 6 DT C2' C 39.3 0.2 6 69 18 6 DT C4' C 85.2 0.2 6 70 18 6 DT C6 C 138.3 0.2 6 71 18 6 DT C7 C 14 0.2 6 72 18 6 DT N3 N 159.1 0.2 6 73 18 6 DT P P -0.77 0.04 6 74 19 7 DC H1' H 5.59 0.04 6 75 19 7 DC H2' H 2.32 0.04 6 76 19 7 DC H2'' H 1.91 0.04 6 77 19 7 DC H4' H 4.06 0.04 6 78 19 7 DC H5 H 5.47 0.04 6 79 19 7 DC H6 H 7.31 0.04 6 80 19 7 DC C1' C 86.4 0.2 6 81 19 7 DC C2' C 39.7 0.2 6 82 19 7 DC C4' C 85.7 0.2 6 83 19 7 DC C5 C 98.7 0.2 6 84 19 7 DC C6 C 143.5 0.2 6 85 19 7 DC P P -0.59 0.04 6 86 20 8 DG H1 H 12.52 0.04 6 87 20 8 DG H1' H 5.57 0.04 6 88 20 8 DG H2' H 2.75 0.04 6 89 20 8 DG H2'' H 2.64 0.04 6 90 20 8 DG H4' H 4.3 0.04 6 91 20 8 DG H8 H 7.83 0.04 6 92 20 8 DG C1' C 83.9 0.2 6 93 20 8 DG C2' C 40.5 0.2 6 94 20 8 DG C4' C 87.3 0.2 6 95 20 8 DG C8 C 138.2 0.2 6 96 20 8 DG N1 N 147 0.2 6 97 20 8 DG P P -0.44 0.04 6 98 21 9 DA H1' H 6.17 0.04 6 99 21 9 DA H2 H 7.7 0.04 6 100 21 9 DA H2' H 2.87 0.04 6 101 21 9 DA H2'' H 2.56 0.04 6 102 21 9 DA H4' H 4.41 0.04 6 103 21 9 DA H8 H 8.12 0.04 6 104 21 9 DA C1' C 85 0.2 6 105 21 9 DA C2 C 154.7 0.2 6 106 21 9 DA C2' C 41.4 0.2 6 107 21 9 DA C4' C 87.4 0.2 6 108 21 9 DA C8 C 141.1 0.2 6 109 21 9 DA P P -0.56 0.04 6 110 22 10 DT H1' H 5.71 0.04 6 111 22 10 DT H2' H 2.31 0.04 6 112 22 10 DT H2'' H 1.9 0.04 6 113 22 10 DT H3 H 13.49 0.04 6 114 22 10 DT H4' H 4.09 0.04 6 115 22 10 DT H6 H 7.01 0.04 6 116 22 10 DT H71 H 1.34 0.04 6 117 22 10 DT H72 H 1.34 0.04 6 118 22 10 DT H73 H 1.34 0.04 6 119 22 10 DT C1' C 84.9 0.2 6 120 22 10 DT C2' C 39.5 0.2 6 121 22 10 DT C4' C 85 0.2 6 122 22 10 DT C6 C 138 0.2 6 123 22 10 DT C7 C 14.2 0.2 6 124 22 10 DT N3 N 159 0.2 6 125 22 10 DT P P -0.74 0.04 6 126 23 11 DG H1 H 12.75 0.04 6 127 23 11 DG H1' H 5.89 0.04 6 128 23 11 DG H2' H 2.66 0.04 6 129 23 11 DG H2'' H 2.56 0.04 6 130 23 11 DG H4' H 4.32 0.04 6 131 23 11 DG H8 H 7.81 0.04 6 132 23 11 DG C1' C 84.5 0.2 6 133 23 11 DG C2' C 40.5 0.2 6 134 23 11 DG C4' C 86.9 0.2 6 135 23 11 DG C8 C 138.2 0.2 6 136 23 11 DG N1 N 147.7 0.2 6 137 23 11 DG P P -0.55 0.04 6 138 24 12 DC H1' H 6.16 0.04 6 139 24 12 DC H2' H 2.16 0.04 6 140 24 12 DC H4' H 4.03 0.04 6 141 24 12 DC H5 H 5.43 0.04 6 142 24 12 DC H6 H 7.43 0.04 6 143 24 12 DC C1' C 86.6 0.2 6 144 24 12 DC C2' C 41.6 0.2 6 145 24 12 DC C4' C 86.7 0.2 6 146 24 12 DC C5 C 98.5 0.2 6 147 24 12 DC C6 C 143.3 0.2 6 148 24 12 DC P P -0.3 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 30253 >> _Spectral_peak_list.ID 1 >> _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 ATOM1 ATOM2 NOTE >> >> G1H1'-H8 1 G H1' 1 G H8 >> G1H1'-C2H6 1 G H1' 2 C H6 >> G1H2"-H1' 1 G H2" 1 G H1' >> G1H2"-H8 1 G H2" 1 G H8 >> G1H2"-C2H5 1 G H2" 2 C H5 >> G1H2"-C2H6 1 G H2" 2 C H6 >> G1H2'-H1' 1 G H2' 1 G H1' >> G1H2'-H8 1 G H2' 1 G H8 >> G1H2'-C2H5 1 G H2' 2 C H5 >> G1H2'-C2H6 1 G H2' 2 C H6 >> G1H4'-H1' 1 G H4' 1 G H1' >> C2H1'-H6 2 C H1' 2 C H6 >> C2H1'-A3H8 2 C H1' 3 A H8 >> C2H2"-H1' 2 C H2" 2 C H1' >> C2H2"-H6 2 C H2" 2 C H6 >> C2H2"-A3H8 2 C H2" 3 A H8 >> C2H2'-H1' 2 C H2' 2 C H1' >> C2H2'-H5 2 C H2' 2 C H5 >> C2H2'-H6 2 C H2' 2 C H6 >> C2H2'-A3H8 2 C H2' 3 A H8 >> C2H4'-H1' 2 C H4' 2 C H1' >> C2H6-G1H8 2 C H6 1 G H8 >> C2H6-A3H8 2 C H6 3 A H8 >> A3H1'-H2 3 A H1' 3 A H2 >> A3H1'-H8 3 A H1' 3 A H8 >> A3H1'-T4H6 3 A H1' 4 T H6 >> A3H2"-H1' 3 A H2" 3 A H1' >> A3H2"-H8 3 A H2" 3 A H8 >> A3H2"-T4H6 3 A H2" 4 T H6 >> A3H2'-H1' 3 A H2' 3 A H1' >> A3H2'-H8 3 A H2' 3 A H8 >> A3H2'-T4H6 3 A H2' 4 T H6 >> A3H4'-H1' 3 A H4' 3 A H1' >> T4H1'-A3H2 4 T H1' 3 A H2 >> T4H1'-H6 4 T H1' 4 T H6 >> T4H1'-C5H6 4 T H1' 5 C H6 >> T4H2"-H1' 4 T H2" 4 T H1' >> T4H2"-H6 4 T H2" 4 T H6 >> T4H2"-C5H5 4 T H2" 5 C H5 >> T4H2"-C5H6 4 T H2" 5 C H6 >> T4H2'-H1' 4 T H2' 4 T H1' >> T4H2'-H6 4 T H2' 4 T H6 >> T4H2'-C5H5 4 T H2' 5 C H5 >> T4H2'-C5H6 4 T H2' 5 C H6 >> T4H4'-H1' 4 T H4' 4 T H1' >> T4H5#-A3H1' 4 T H5# 3 A H1' >> T4H5#-A3H2" 4 T H5# 3 A H2" >> T4H5#-A3H2' 4 T H5# 3 A H2' >> T4H5#-A3H8 4 T H5# 3 A H8 >> T4H5#-H2' 4 T H5# 4 T H2' >> T4H5#-H6 4 T H5# 4 T H6 >> T4H5#-C5H1' 4 T H5# 5 C H1' >> T4H6-A3H8 4 T H6 3 A H8 >> T4H6-C5H6 4 T H6 5 C H6 >> C5H1'-H6 5 C H1' 5 C H6 >> C5H1'-G6H8 5 C H1' 6 G H8 >> C5H2"-H1' 5 C H2" 5 C H1' >> C5H2"-H6 5 C H2" 5 C H6 >> C5H2"-G6H8 5 C H2" 6 G H8 >> C5H2'-H1' 5 C H2' 5 C H1' >> C5H2'-H5 5 C H2' 5 C H5 >> C5H2'-H6 5 C H2' 5 C H6 >> C5H2'-G6H8 5 C H2' 6 G H8 >> C5H4'-H1' 5 C H4' 5 C H1' >> C5H5-H6 5 C H5 5 C H6 >> C5H6-G6H8 5 C H6 6 G H8 >> G6H1'-H8 6 G H1' 6 G H8 >> G6H1'-A7H2 6 G H1' 7 A H2 >> G6H1'-A7H8 6 G H1' 7 A H8 >> G6H2"-H1' 6 G H2" 6 G H1' >> G6H2"-H8 6 G H2" 6 G H8 >> G6H2"-A7H8 6 G H2" 7 A H8 >> G6H2'-H1' 6 G H2' 6 G H1' >> G6H2'-H8 6 G H2' 6 G H8 >> G6H2'-A7H8 6 G H2' 7 A H8 >> G6H4'-H1' 6 G H4' 6 G H1' >> G6H8-A7H8 6 G H8 7 A H8 >> A7H1'-H2 7 A H1' 7 A H2 >> A7H1'-H8 7 A H1' 7 A H8 >> A7H1'-T8H6 7 A H1' 8 T H6 >> A7H2"-H1' 7 A H2" 7 A H1' >> A7H2"-H8 7 A H2" 7 A H8 >> A7H2"-T8H6 7 A H2" 8 T H6 >> A7H2'-H1' 7 A H2' 7 A H1' >> A7H2'-H8 7 A H2' 7 A H8 >> A7H2'-T8H6 7 A H2' 8 T H6 >> A7H4'-H1' 7 A H4' 7 A H1' >> T8H1'-A7H2 8 T H1' 7 A H2 >> T8H1'-H6 8 T H1' 8 T H6 >> T8H1'-T9H6 8 T H1' 9 T H6 >> T8H2"-H1' 8 T H2" 8 T H1' >> T8H2"-H6 8 T H2" 8 T H6 >> T8H2"-T9H6 8 T H2" 9 T H6 >> T8H2'-H1' 8 T H2' 8 T H1' >> T8H2'-H6 8 T H2' 8 T H6 >> T8H2'-T9H6 8 T H2' 9 T H6 >> T8H4'-H1' 8 T H4' 8 T H1' >> T8H5#-A7H1' 8 T H5# 7 A H1' >> T8H5#-A7H2" 8 T H5# 7 A H2" >> T8H5#-A7H2' 8 T H5# 7 A H2' >> T8H5#-A7H8 8 T H5# 7 A H8 >> T8H5#-H2' 8 T H5# 8 T H2' >> T8H5#-H6 8 T H5# 8 T H6 >> T8H6-A7H8 8 T H6 7 A H8 >> T8H6-T9H6 8 T H6 9 T H6 >> T9H1'-H6 9 T H1' 9 T H6 >> T9H1'-G10H8 9 T H1' 10 G H8 >> T9H2"-H1' 9 T H2" 9 T H1' >> T9H2"-H6 9 T H2" 9 T H6 >> T9H2"-G10H8 9 T H2" 10 G H8 >> T9H2'-H1' 9 T H2' 9 T H1' >> T9H2'-H6 9 T H2' 9 T H6 >> T9H2'-G10H8 9 T H2' 10 G H8 >> T9H4'-H1' 9 T H4' 9 T H1' >> T9H5#-T8H1' 9 T H5# 8 T H1' >> T9H5#-T8H2" 9 T H5# 8 T H2" >> T9H5#-T8H2' 9 T H5# 8 T H2' >> T9H5#-T8H6 9 T H5# 8 T H6 >> T9H5#-H2' 9 T H5# 9 T H2' >> T9H5#-H6 9 T H5# 9 T H6 >> T9H6-G10H8 9 T H6 10 G H8 >> G10H1'-H8 10 G H1' 10 G H8 >> G10H1'-G11H8 10 G H1' 11 G H8 >> G10H2"-H1' 10 G H2" 10 G H1' >> G10H2"-H8 10 G H2" 10 G H8 >> G10H2"-G11H8 10 G H2" 11 G H8 >> G10H2'-H1' 10 G H2' 10 G H1' >> G10H2'-H8 10 G H2' 10 G H8 >> G10H2'-G11H8 10 G H2' 11 G H8 >> G11H1'-H8 11 G H1' 11 G H8 >> G11H1'-C12H6 11 G H1' 12 C H6 >> G11H2"-H1' 11 G H2" 11 G H1' >> G11H2"-H8 11 G H2" 11 G H8 >> G11H2"-C12H5 11 G H2" 12 C H5 >> G11H2"-C12H6 11 G H2" 12 C H6 >> G11H2'-H1' 11 G H2' 11 G H1' >> G11H2'-H8 11 G H2' 11 G H8 >> G11H2'-C12H5 11 G H2' 12 C H5 >> G11H2'-C12H6 11 G H2' 12 C H6 >> G11H4'-H1' 11 G H4' 11 G H1' >> G11H8-G10H8 11 G H8 10 G H8 >> C12H1'-H6 12 C H1' 12 C H6 >> C12H2'-H1' 12 C H2' 12 C H1' >> C12H2'-H5 12 C H2' 12 C H5 >> C12H2'-H6 12 C H2' 12 C H6 >> C12H4'-H1' 12 C H4' 12 C H1' >> C12H5-H6 12 C H5 12 C H6 >> C12H6-G11H8 12 C H6 11 G H8 >> G13H1'-H8 13 G H1' 13 G H8 >> G13H1'-C14H6 13 G H1' 14 C H6 >> G13H2"-H1' 13 G H2" 13 G H1' >> G13H2"-H8 13 G H2" 13 G H8 >> G13H2"-C14H5 13 G H2" 14 C H5 >> G13H2"-C14H6 13 G H2" 14 C H6 >> G13H2'-H1' 13 G H2' 13 G H1' >> G13H2'-H8 13 G H2' 13 G H8 >> G13H2'-C14H5 13 G H2' 14 C H5 >> G13H2'-C14H6 13 G H2' 14 C H6 >> G13H4'-H1' 13 G H4' 13 G H1' >> C14H1'-H6 14 C H1' 14 C H6 >> C14H2"-H1' 14 C H2" 14 C H1' >> C14H2"-H6 14 C H2" 14 C H6 >> C14H2"-C15H5 14 C H2" 15 C H5 >> C14H2'-H1' 14 C H2' 14 C H1' >> C14H2'-H5 14 C H2' 14 C H5 >> C14H2'-H6 14 C H2' 14 C H6 >> C14H2'-C15H5 14 C H2' 15 C H5 >> C14H4'-H1' 14 C H4' 14 C H1' >> C14H5-H6 14 C H5 14 C H6 >> C14H6-G13H8 14 C H6 13 G H8 >> C15H1'-A16H8 15 C H1' 16 A H8 >> C15H2"-H1' 15 C H2" 15 C H1' >> C15H2"-H6 15 C H2" 15 C H6 >> C15H2"-A16H8 15 C H2" 16 A H8 >> C15H2'-H1' 15 C H2' 15 C H1' >> C15H2'-H5 15 C H2' 15 C H5 >> C15H2'-H6 15 C H2' 15 C H6 >> C15H2'-A16H8 15 C H2' 16 A H8 >> C15H4'-H1' 15 C H4' 15 C H1' >> C15H5-H6 15 C H5 15 C H6 >> C15H6-A16H8 15 C H6 16 A H8 >> A16H1'-H8 16 A H1' 16 A H8 >> A16H1'-A17H8 16 A H1' 17 A H8 >> A16H2-A17H2 16 A H2 17 A H2 >> A16H2"-H1' 16 A H2" 16 A H1' >> A16H2"-H8 16 A H2" 16 A H8 >> A16H2"-A17H8 16 A H2" 17 A H8 >> A16H2'-H1' 16 A H2' 16 A H1' >> A16H2'-H8 16 A H2' 16 A H8 >> A16H2'-A17H8 16 A H2' 17 A H8 >> A16H4'-H1' 16 A H4' 16 A H1' >> A17H1'-A16H2 17 A H1' 16 A H2 >> A17H1'-H2 17 A H1' 17 A H2 >> A17H1'-H8 17 A H1' 17 A H8 >> A17H1'-T18H6 17 A H1' 18 T H6 >> A17H2"-H1' 17 A H2" 17 A H1' >> A17H2"-H8 17 A H2" 17 A H8 >> A17H2"-T18H6 17 A H2" 18 T H6 >> A17H2'-H1' 17 A H2' 17 A H1' >> A17H2'-H8 17 A H2' 17 A H8 >> A17H2'-T18H6 17 A H2' 18 T H6 >> A17H4'-H1' 17 A H4' 17 A H1' >> A17H8-A16H8 17 A H8 16 A H8 >> T18H1'-A17H2 18 T H1' 17 A H2 >> T18H1'-H6 18 T H1' 18 T H6 >> T18H1'-C19H6 18 T H1' 19 C H6 >> T18H2"-H1' 18 T H2" 18 T H1' >> T18H2"-H6 18 T H2" 18 T H6 >> T18H2"-C19H5 18 T H2" 19 C H5 >> T18H2"-C19H6 18 T H2" 19 C H6 >> T18H2'-H1' 18 T H2' 18 T H1' >> T18H2'-H6 18 T H2' 18 T H6 >> T18H2'-C19H5 18 T H2' 19 C H5 >> T18H2'-C19H6 18 T H2' 19 C H6 >> T18H4'-H1' 18 T H4' 18 T H1' >> T18H5#-A17H1' 18 T H5# 17 A H1' >> T18H5#-A17H2" 18 T H5# 17 A H2" >> T18H5#-A17H2' 18 T H5# 17 A H2' >> T18H5#-A17H8 18 T H5# 17 A H8 >> T18H5#-H2' 18 T H5# 18 T H2' >> T18H5#-H6 18 T H5# 18 T H6 >> T18H5#-C19H5 18 T H5# 19 C H5 >> T18H6-A17H8 18 T H6 17 A H8 >> T18H6-C19H6 18 T H6 19 C H6 >> C19H1'-H6 19 C H1' 19 C H6 >> C19H1'-G20H8 19 C H1' 20 G H8 >> C19H2"-H1' 19 C H2" 19 C H1' >> C19H2"-H5 19 C H2" 19 C H5 >> C19H2"-H6 19 C H2" 19 C H6 >> C19H2"-G20H8 19 C H2" 20 G H8 >> C19H2'-H1' 19 C H2' 19 C H1' >> C19H2'-H6 19 C H2' 19 C H6 >> C19H2'-G20H8 19 C H2' 20 G H8 >> C19H4'-H1' 19 C H4' 19 C H1' >> C19H5-H6 19 C H5 19 C H6 >> C19H6-G20H8 19 C H6 20 G H8 >> G20H1'-H8 20 G H1' 20 G H8 >> G20H1'-A21H8 20 G H1' 21 A H8 >> G20H2"-H1' 20 G H2" 20 G H1' >> G20H2"-A21H8 20 G H2" 21 A H8 >> G20H2'-H1' 20 G H2' 20 G H1' >> G20H2'-A21H8 20 G H2' 21 A H8 >> G20H4'-H1' 20 G H4' 20 G H1' >> G20H8-A21H8 20 G H8 21 A H8 >> A21H1'-H2 21 A H1' 21 A H2 >> A21H1'-H8 21 A H1' 21 A H8 >> A21H1'-T22H6 21 A H1' 22 T H6 >> A21H2"-H1' 21 A H2" 21 A H1' >> A21H2"-H8 21 A H2" 21 A H8 >> A21H2"-T22H6 21 A H2" 22 T H6 >> A21H2'-H1' 21 A H2' 21 A H1' >> A21H2'-H8 21 A H2' 21 A H8 >> A21H2'-T22H6 21 A H2' 22 T H6 >> A21H4'-H1' 21 A H4' 21 A H1' >> T22H1'-A21H2 22 T H1' 21 A H2 >> T22H1'-H6 22 T H1' 22 T H6 >> T22H1'-G23H8 22 T H1' 23 G H8 >> T22H2"-H1' 22 T H2" 22 T H1' >> T22H2"-H6 22 T H2" 22 T H6 >> T22H2"-G23H8 22 T H2" 23 G H8 >> T22H2'-H1' 22 T H2' 22 T H1' >> T22H2'-H6 22 T H2' 22 T H6 >> T22H2'-G23H8 22 T H2' 23 G H8 >> T22H4'-H1' 22 T H4' 22 T H1' >> T22H5#-A21H1' 22 T H5# 21 A H1' >> T22H5#-A21H2" 22 T H5# 21 A H2" >> T22H5#-A21H2' 22 T H5# 21 A H2' >> T22H5#-A21H8 22 T H5# 21 A H8 >> T22H5#-H2' 22 T H5# 22 T H2' >> T22H5#-H6 22 T H5# 22 T H6 >> T22H6-A21H8 22 T H6 21 A H8 >> T22H6-G23H8 22 T H6 23 G H8 >> G23H1'-H8 23 G H1' 23 G H8 >> G23H1'-C24H6 23 G H1' 24 C H6 >> G23H2"-H1' 23 G H2" 23 G H1' >> G23H2"-H8 23 G H2" 23 G H8 >> G23H2"-C24H5 23 G H2" 24 C H5 >> G23H2"-C24H6 23 G H2" 24 C H6 >> G23H2'-H1' 23 G H2' 23 G H1' >> G23H2'-C24H5 23 G H2' 24 C H5 >> G23H4'-H1' 23 G H4' 23 G H1' >> C24H1'-H6 24 C H1' 24 C H6 >> C24H2'-H1' 24 C H2' 24 C H1' >> C24H2'-H5 24 C H2' 24 C H5 >> C24H4'-H1' 24 C H4' 24 C H1' >> C24H5-H6 24 C H5 24 C H6 >> C24H6-G23H8 24 C H6 23 G H8 >>; >> >> 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 . . 30253 1 >> 2 . . H 1 H . . 22 ppm . . . 4.76 . . 30253 1 >> >> stop_ >> >>save_ >> ; save_