data_34353 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TINA-conjugated antiparallel DNA triplex ; _BMRB_accession_number 34353 _BMRB_flat_file_name bmr34353.str _Entry_type original _Submission_date 2019-01-16 _Accession_date 2019-01-16 _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 Garavis M. . . 2 Edwards P. J.B. . 3 Doluca O. . . 4 Filichev V. V. . 5 Gonzalez C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 178 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-03 original BMRB . stop_ _Original_release_date 2020-01-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Three-dimensional structure of a TINA-conjugated antiparallel DNA triplex ; _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 Garavis M. . . 2 Edwards P. J.B. . 3 Doluca O. . . 4 Filichev V. V. . 5 Gonzalez C. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'TINA-conjugated antiparallel DNA triplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_3 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 2024.348 _Mol_thiol_state 'not present' _Details 'The triplex studied is a monomer with the three strands separated by two linkers of six ethylene glycol groups.' ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence ; TCCTCCT ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DC 3 DC 4 DT 5 DC 6 DC 7 DT 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 2211.486 _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; AGGAGGA ; loop_ _Residue_seq_code _Residue_label 1 DA 2 DG 3 DG 4 DA 5 DG 6 DG 7 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_3 _Molecular_mass 2652.881 _Mol_thiol_state . _Details . _Residue_count 8 _Mol_residue_sequence ; TGGTGXGT ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DG 4 DT 5 DG 6 J32 7 DG 8 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_J32 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate' _BMRB_code J32 _PDB_code J32 _Standard_residue_derivative . _Molecular_mass 486.452 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' O . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? O1 O1 O . 0 . ? C4' C4' C . 0 . ? C2A C2A C . 0 . ? C12 C12 C . 0 . ? C11 C11 C . 0 . ? C4A C4A C . 0 . ? C14 C14 C . 0 . ? C13 C13 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C8 C8 C . 0 . ? C8A C8A C . 0 . ? C1B C1B C . 0 . ? C1A C1A C . 0 . ? C3A C3A C . 0 . ? C5A C5A C . 0 . ? C1C C1C C . 0 . ? C10 C10 C . 0 . ? C9 C9 C . 0 . ? C1' C1' C . 0 . ? O3' O3' O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H7 H7 H . 0 . ? H15 H15 H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H3'' H3'' H . 0 . ? H4' H4' H . 0 . ? H4'' H4'' H . 0 . ? H12 H12 H . 0 . ? H11 H11 H . 0 . ? H14 H14 H . 0 . ? H13 H13 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H9 H9 H . 0 . ? H1'' H1'' H . 0 . ? H1' H1' H . 0 . ? H16 H16 H . 0 . ? OP3 OP3 O . 0 . ? HP3 HP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C3 C2 ? ? SING C3 C3A ? ? SING C2 C1 ? ? DOUB C4 C3A ? ? SING C4 C5 ? ? SING C3A C1A ? ? DOUB C1 C1C ? ? DOUB C5 C5A ? ? SING C1A C1C ? ? DOUB C1A C1B ? ? SING C1C C10 ? ? SING C5A C1B ? ? SING C5A C6 ? ? SING C1B C8A ? ? DOUB C11 C12 ? ? SING C11 C4A ? ? DOUB C10 C9 ? ? SING C12 C2A ? ? SING C6 C16 ? ? DOUB C6 C7 ? ? TRIP C16 C15 ? ? SING C15 C4A ? ? DOUB C4A C14 ? ? SING C8A C9 ? ? DOUB C8A C8 ? ? SING C2A C4' ? ? DOUB C2A C13 ? ? SING C7 C8 ? ? SING C4' O1 ? ? SING C14 C13 ? ? SING O1 C3' ? ? SING C3' C2' ? ? SING C2' C1' ? ? SING C2' O5' ? ? SING C1' O3' ? ? SING O5' P ? ? SING P OP2 ? ? DOUB P OP1 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING C7 H7 ? ? SING OP2 H15 ? ? SING C2' H2' ? ? SING C3' H3' ? ? SING C3' H3'' ? ? SING C4' H4' ? ? SING C4' H4'' ? ? SING C12 H12 ? ? SING C11 H11 ? ? SING C14 H14 ? ? SING C13 H13 ? ? SING C8 H8 ? ? SING C10 H10 ? ? SING C9 H9 ? ? SING C1' H1'' ? ? SING C1' H1' ? ? SING O3' H16 ? ? SING P OP3 ? ? SING OP3 HP3 ? ? stop_ 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 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens $entity_3 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . $entity_3 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM Triplex-TINA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' $entity_3 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM Triplex-TINA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' $entity_3 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _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_2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _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 'ionic strength' 125 . mM pH 7.0 . pH pressure 1 . atm temperature 279.6 . 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' 125 . mM pH 7 . pH pressure 1 . atm temperature 300.4 . 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 DSS H 1 'methyl protons' ppm 0.00 internal 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-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_2 $sample_1 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 DT H1' H 6.137 . . 2 1 1 DT H2' H 2.366 . . 3 1 1 DT H2'' H 2.666 . . 4 1 1 DT H3 H 13.057 . . 5 1 1 DT H3' H 4.788 . . 6 1 1 DT H4' H 4.171 . . 7 1 1 DT H5' H 3.800 . . 8 1 1 DT H5'' H 3.800 . . 9 1 1 DT H6 H 7.752 . . 10 1 1 DT H71 H 1.865 . . 11 1 1 DT H72 H 1.865 . . 12 1 1 DT H73 H 1.865 . . 13 2 2 DC H1' H 6.193 . . 14 2 2 DC H2' H 2.315 . . 15 2 2 DC H2'' H 2.668 . . 16 2 2 DC H4' H 4.271 . . 17 2 2 DC H5 H 5.738 . . 18 2 2 DC H6 H 7.676 . . 19 2 2 DC H41 H 8.941 . . 20 2 2 DC H42 H 7.354 . . 21 3 3 DC H1' H 6.048 . . 22 3 3 DC H2' H 2.246 . . 23 3 3 DC H2'' H 2.695 . . 24 3 3 DC H4' H 4.258 . . 25 3 3 DC H5 H 5.495 . . 26 3 3 DC H6 H 7.559 . . 27 3 3 DC H41 H 9.100 . . 28 3 3 DC H42 H 7.009 . . 29 4 4 DT H1' H 5.846 . . 30 4 4 DT H2' H 2.057 . . 31 4 4 DT H2'' H 2.495 . . 32 4 4 DT H3 H 14.159 . . 33 4 4 DT H4' H 4.017 . . 34 4 4 DT H6 H 7.352 . . 35 4 4 DT H71 H 1.723 . . 36 4 4 DT H72 H 1.723 . . 37 4 4 DT H73 H 1.723 . . 38 5 5 DC H1' H 6.347 . . 39 5 5 DC H2' H 2.580 . . 40 5 5 DC H2'' H 2.822 . . 41 5 5 DC H4' H 4.202 . . 42 5 5 DC H5 H 5.820 . . 43 5 5 DC H6 H 7.599 . . 44 5 5 DC H41 H 8.664 . . 45 5 5 DC H42 H 7.258 . . 46 6 6 DC H1' H 6.030 . . 47 6 6 DC H2' H 2.207 . . 48 6 6 DC H2'' H 2.486 . . 49 6 6 DC H3' H 4.710 . . 50 6 6 DC H4' H 4.325 . . 51 6 6 DC H5 H 5.816 . . 52 6 6 DC H5' H 4.243 . . 53 6 6 DC H5'' H 4.243 . . 54 6 6 DC H6 H 7.746 . . 55 6 6 DC H41 H 8.558 . . 56 6 6 DC H42 H 7.024 . . 57 7 7 DT H1' H 6.317 . . 58 7 7 DT H2' H 2.349 . . 59 7 7 DT H2'' H 2.538 . . 60 7 7 DT H3' H 4.874 . . 61 7 7 DT H4' H 4.226 . . 62 7 7 DT H5' H 3.939 . . 63 7 7 DT H5'' H 3.939 . . 64 7 7 DT H6 H 7.590 . . 65 7 7 DT H71 H 1.634 . . 66 7 7 DT H72 H 1.634 . . 67 7 7 DT H73 H 1.634 . . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_2 $sample_1 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 8 1 DA H1' H 5.952 . . 2 8 1 DA H2' H 2.774 . . 3 8 1 DA H2'' H 2.972 . . 4 8 1 DA H4' H 4.245 . . 5 8 1 DA H8 H 8.011 . . 6 8 1 DA H61 H 6.729 . . 7 8 1 DA H62 H 7.620 . . 8 9 2 DG H1 H 12.831 . . 9 9 2 DG H1' H 5.744 . . 10 9 2 DG H2' H 2.559 . . 11 9 2 DG H2'' H 2.761 . . 12 9 2 DG H4' H 4.368 . . 13 9 2 DG H8 H 7.645 . . 14 10 3 DG H1 H 13.017 . . 15 10 3 DG H1' H 5.966 . . 16 10 3 DG H2' H 2.492 . . 17 10 3 DG H2'' H 2.732 . . 18 10 3 DG H8 H 7.331 . . 19 10 3 DG H21 H 8.526 . . 20 10 3 DG H22 H 7.082 . . 21 11 4 DA H1' H 5.656 . . 22 11 4 DA H2 H 7.196 . . 23 11 4 DA H2' H 2.134 . . 24 11 4 DA H2'' H 2.481 . . 25 11 4 DA H8 H 6.762 . . 26 11 4 DA H61 H 7.650 . . 27 11 4 DA H62 H 6.701 . . 28 12 5 DG H1 H 13.175 . . 29 12 5 DG H1' H 5.882 . . 30 12 5 DG H2' H 2.502 . . 31 12 5 DG H2'' H 2.804 . . 32 12 5 DG H4' H 4.403 . . 33 12 5 DG H8 H 7.188 . . 34 13 6 DG H1 H 13.058 . . 35 13 6 DG H1' H 5.836 . . 36 13 6 DG H2' H 2.569 . . 37 13 6 DG H2'' H 2.881 . . 38 13 6 DG H4' H 4.348 . . 39 13 6 DG H8 H 7.319 . . 40 14 7 DA H1' H 6.217 . . 41 14 7 DA H2 H 8.089 . . 42 14 7 DA H2' H 2.397 . . 43 14 7 DA H2'' H 2.579 . . 44 14 7 DA H8 H 7.935 . . 45 14 7 DA H61 H 7.494 . . 46 14 7 DA H62 H 7.782 . . stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_3 _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 15 1 DT H1' H 5.513 . . 2 15 1 DT H2' H 1.560 . . 3 15 1 DT H2'' H 1.952 . . 4 15 1 DT H3 H 12.427 . . 5 15 1 DT H3' H 4.630 . . 6 15 1 DT H4' H 3.870 . . 7 15 1 DT H5' H 3.812 . . 8 15 1 DT H5'' H 3.662 . . 9 15 1 DT H6 H 7.208 . . 10 15 1 DT H71 H 1.925 . . 11 15 1 DT H72 H 1.925 . . 12 15 1 DT H73 H 1.925 . . 13 16 2 DG H1 H 12.864 . . 14 16 2 DG H8 H 7.949 . . 15 17 3 DG H1 H 12.732 . . 16 17 3 DG H1' H 5.681 . . 17 17 3 DG H2' H 2.870 . . 18 17 3 DG H2'' H 2.260 . . 19 17 3 DG H8 H 7.958 . . 20 18 4 DT H1' H 6.070 . . 21 18 4 DT H2' H 1.083 . . 22 18 4 DT H2'' H 1.664 . . 23 18 4 DT H3 H 13.083 . . 24 18 4 DT H4' H 4.069 . . 25 18 4 DT H6 H 7.033 . . 26 18 4 DT H71 H 1.965 . . 27 18 4 DT H72 H 1.965 . . 28 18 4 DT H73 H 1.965 . . 29 19 5 DG H1 H 13.708 . . 30 19 5 DG H1' H 5.619 . . 31 19 5 DG H2' H 2.616 . . 32 19 5 DG H2'' H 2.586 . . 33 19 5 DG H4' H 4.298 . . 34 19 5 DG H8 H 7.583 . . 35 19 5 DG H22 H 10.324 . . 36 20 6 J32 H1 H 7.451 . . 37 20 6 J32 H2 H 6.850 . . 38 20 6 J32 H3 H 7.479 . . 39 20 6 J32 H4 H 7.608 . . 40 20 6 J32 H5 H 7.299 . . 41 20 6 J32 H7 H 6.700 . . 42 20 6 J32 H8 H 6.756 . . 43 20 6 J32 H9 H 8.034 . . 44 20 6 J32 H10 H 7.718 . . 45 20 6 J32 H11 H 6.667 . . 46 20 6 J32 H12 H 6.686 . . 47 20 6 J32 H13 H 6.713 . . 48 20 6 J32 H14 H 6.713 . . 49 21 7 DG H1 H 12.463 . . 50 21 7 DG H1' H 6.160 . . 51 21 7 DG H2' H 2.779 . . 52 21 7 DG H2'' H 2.779 . . 53 21 7 DG H3' H 4.721 . . 54 21 7 DG H4' H 4.457 . . 55 21 7 DG H8 H 7.910 . . 56 22 8 DT H1' H 6.427 . . 57 22 8 DT H2' H 2.290 . . 58 22 8 DT H2'' H 2.210 . . 59 22 8 DT H3 H 12.462 . . 60 22 8 DT H3' H 4.622 . . 61 22 8 DT H4' H 4.284 . . 62 22 8 DT H6 H 7.610 . . 63 22 8 DT H71 H 1.282 . . 64 22 8 DT H72 H 1.282 . . 65 22 8 DT H73 H 1.282 . . 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 D H-aromatic 2 D H-aromatic stop_ _Sample_label $sample_2 _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 34353 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID 1 >> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 >> _Spectral_peak_list.Experiment_ID 1 >> _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 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 ATOM1 ATOM2 NOTE >> >> T1H1'-H6 6.135 7.752 1 T H1' 1 T H6 >> T1H1'-C2H5 6.138 5.736 1 T H1' 2 C H5 >> T1H1'-C2H6 6.139 7.677 1 T H1' 2 C H6 >> T1H1'-A14H2 6.132 8.084 1 T H1' 14 A H2 >> T1H2"-H1' 2.663 6.135 1 T H2" 1 T H1' >> T1H2"-H6 2.665 7.754 1 T H2" 1 T H6 >> T1H2'-H1' 2.360 6.135 1 T H2' 1 T H1' >> T1H2'-H6 2.361 7.752 1 T H2' 1 T H6 >> T1H2'-C2H5 2.359 5.736 1 T H2' 2 C H5 >> T1H2'-C2H6 2.368 7.678 1 T H2' 2 C H6 >> T1H3'-H1' 4.787 6.134 1 T H3' 1 T H1' >> T1H3'-H6 4.789 7.752 1 T H3' 1 T H6 >> T1H4'-H1' 4.170 6.135 1 T H4' 1 T H1' >> T1H4'-H6 4.171 7.752 1 T H4' 1 T H6 >> T1H6-H1' 7.752 6.137 1 T H6 1 T H1' >> T1C7-H1' 1.862 6.136 1 T C7 1 T H1' >> T1C7-H6 1.862 7.752 1 T C7 1 T H6 >> T1C7-C2H5 1.861 5.734 1 T C7 2 C H5 >> T1Q5'-H1' 3.799 6.135 1 T Q5' 1 T H1' >> T1Q5'-H6 3.800 7.752 1 T Q5' 1 T H6 >> C2H1'-H6 6.193 7.680 2 C H1' 2 C H6 >> C2H1'-C3H5 6.190 5.491 2 C H1' 3 C H5 >> C2H1'-C3H6 6.193 7.560 2 C H1' 3 C H6 >> C2H1'-A14H2 6.197 8.086 2 C H1' 14 A H2 >> C2H2"-H1' 2.664 6.192 2 C H2" 2 C H1' >> C2H2"-H5 2.669 5.735 2 C H2" 2 C H5 >> C2H2"-H6 2.665 7.677 2 C H2" 2 C H6 >> C2H2"-C3H5 2.663 5.491 2 C H2" 3 C H5 >> C2H2'-H1' 2.314 6.195 2 C H2' 2 C H1' >> C2H2'-H5 2.315 5.737 2 C H2' 2 C H5 >> C2H2'-H6 2.317 7.678 2 C H2' 2 C H6 >> C2H2'-C3H5 2.310 5.490 2 C H2' 3 C H5 >> C2H4'-H1' 4.271 6.194 2 C H4' 2 C H1' >> C2H4'-H6 4.271 7.677 2 C H4' 2 C H6 >> C2H5-H6 5.740 7.675 2 C H5 2 C H6 >> C2H5-C3H5 5.736 5.493 2 C H5 3 C H5 >> C2H6-T1H1' 7.677 6.139 2 C H6 1 T H1' >> C2H6-H1' 7.680 6.193 2 C H6 2 C H1' >> C2H6-H5 7.675 5.740 2 C H6 2 C H5 >> C2H6-C3H5 7.676 5.491 2 C H6 3 C H5 >> C3H1'-H6 6.050 7.560 3 C H1' 3 C H6 >> C3H1'-T4H6 6.047 7.353 3 C H1' 4 T H6 >> C3H2"-H1' 2.692 6.050 3 C H2" 3 C H1' >> C3H2"-H6 2.695 7.561 3 C H2" 3 C H6 >> C3H2"-T4H6 2.701 7.353 3 C H2" 4 T H6 >> C3H2'-H1' 2.251 6.047 3 C H2' 3 C H1' >> C3H2'-H5 2.239 5.490 3 C H2' 3 C H5 >> C3H2'-H6 2.240 7.562 3 C H2' 3 C H6 >> C3H2'-T4H6 2.239 7.354 3 C H2' 4 T H6 >> C3H4'-H1' 4.258 6.048 3 C H4' 3 C H1' >> C3H4'-H6 4.257 7.563 3 C H4' 3 C H6 >> C3H5-C2H6 5.490 7.677 3 C H5 2 C H6 >> C3H5-H6 5.494 7.559 3 C H5 3 C H6 >> C3H6-C2H1' 7.560 6.194 3 C H6 2 C H1' >> C3H6-H1' 7.560 6.050 3 C H6 3 C H1' >> C3H6-H5 7.559 5.497 3 C H6 3 C H5 >> T4H1'-H6 5.845 7.352 4 T H1' 4 T H6 >> T4H1'-C5H6 5.846 7.601 4 T H1' 5 C H6 >> T4H2"-H1' 2.489 5.846 4 T H2" 4 T H1' >> T4H2"-H6 2.493 7.351 4 T H2" 4 T H6 >> T4H2'-H1' 2.053 5.844 4 T H2' 4 T H1' >> T4H2'-H6 2.058 7.352 4 T H2' 4 T H6 >> T4H2'-C5H5 2.055 5.771 4 T H2' 5 C H5 >> T4H2'-C5H6 2.054 7.601 4 T H2' 5 C H6 >> T4H4'-H1' 4.017 5.843 4 T H4' 4 T H1' >> T4H6-C3H1' 7.354 6.048 4 T H6 3 C H1' >> T4H6-H1' 7.352 5.845 4 T H6 4 T H1' >> T4H6-C5H5 7.353 5.772 4 T H6 5 C H5 >> T4C7-C3H1' 1.722 6.045 4 T C7 3 C H1' >> T4C7-C3H5 1.722 5.492 4 T C7 3 C H5 >> T4C7-C3H6 1.722 7.562 4 T C7 3 C H6 >> T4C7-H6 1.723 7.354 4 T C7 4 T H6 >> T4C7-C5H5 1.722 5.770 4 T C7 5 C H5 >> C5H1'-H6 6.349 7.605 5 C H1' 5 C H6 >> C5H2"-H1' 2.821 6.347 5 C H2" 5 C H1' >> C5H2"-H6 2.824 7.606 5 C H2" 5 C H6 >> C5H2'-H1' 2.599 6.344 5 C H2' 5 C H1' >> C5H4'-H1' 4.202 6.345 5 C H4' 5 C H1' >> C5H5-T4H6 5.772 7.353 5 C H5 4 T H6 >> C5H5-H6 5.773 7.600 5 C H5 5 C H6 >> C5H6-T4H1' 7.599 5.845 5 C H6 4 T H1' >> C5H6-H1' 7.605 6.349 5 C H6 5 C H1' >> C5H6-H5 7.600 5.773 5 C H6 5 C H5 >> C6H1'-H6 6.027 7.748 6 C H1' 6 C H6 >> C6H1'-T7H6 6.033 7.597 6 C H1' 7 T H6 >> C6H2"-H1' 2.483 6.029 6 C H2" 6 C H1' >> C6H2"-H6 2.484 7.747 6 C H2" 6 C H6 >> C6H2'-H1' 2.208 6.028 6 C H2' 6 C H1' >> C6H2'-H5 2.206 5.814 6 C H2' 6 C H5 >> C6H2'-H6 2.204 7.747 6 C H2' 6 C H6 >> C6H3'-H1' 4.711 6.028 6 C H3' 6 C H1' >> C6H3'-H6 4.710 7.748 6 C H3' 6 C H6 >> C6H4'-H1' 4.322 6.027 6 C H4' 6 C H1' >> C6H4'-H6 4.327 7.749 6 C H4' 6 C H6 >> C6H5-H6 5.819 7.748 6 C H5 6 C H6 >> C6H6-H1' 7.747 6.030 6 C H6 6 C H1' >> C6H6-H5 7.748 5.819 6 C H6 6 C H5 >> C6Q5'-H1' 4.243 6.030 6 C Q5' 6 C H1' >> C6Q5'-H6 4.243 7.745 6 C Q5' 6 C H6 >> T7H1'-H6 6.320 7.593 7 T H1' 7 T H6 >> T7H2"-H1' 2.540 6.315 7 T H2" 7 T H1' >> T7H2"-H6 2.540 7.590 7 T H2" 7 T H6 >> T7H2'-H1' 2.346 6.314 7 T H2' 7 T H1' >> T7H2'-H6 2.347 7.592 7 T H2' 7 T H6 >> T7H3'-H1' 4.864 6.313 7 T H3' 7 T H1' >> T7H3'-H6 4.885 7.589 7 T H3' 7 T H6 >> T7H4'-H1' 4.223 6.313 7 T H4' 7 T H1' >> T7H4'-H6 4.228 7.592 7 T H4' 7 T H6 >> T7H6-C6H1' 7.597 6.033 7 T H6 6 C H1' >> T7H6-H1' 7.592 6.323 7 T H6 7 T H1' >> T7C7-C6H1' 1.632 6.030 7 T C7 6 C H1' >> T7C7-C6H5 1.632 5.815 7 T C7 6 C H5 >> T7C7-C6H6 1.632 7.749 7 T C7 6 C H6 >> T7C7-H1' 1.629 6.313 7 T C7 7 T H1' >> T7C7-H6 1.632 7.590 7 T C7 7 T H6 >> T7Q5'-H1' 3.936 6.316 7 T Q5' 7 T H1' >> T7Q5'-H6 3.943 7.593 7 T Q5' 7 T H6 >> A8H1'-H8 5.952 8.007 8 A H1' 8 A H8 >> A8H1'-G9H8 5.953 7.642 8 A H1' 9 G H8 >> A8H2"-H1' 2.971 5.950 8 A H2" 8 A H1' >> A8H2"-H8 2.960 8.008 8 A H2" 8 A H8 >> A8H2"-G9H8 2.973 7.644 8 A H2" 9 G H8 >> A8H2'-H1' 2.762 5.955 8 A H2' 8 A H1' >> A8H2'-H8 2.775 8.006 8 A H2' 8 A H8 >> A8H2'-G9H8 2.774 7.643 8 A H2' 9 G H8 >> A8H4'-H1' 4.244 5.951 8 A H4' 8 A H1' >> A8H4'-H8 4.246 8.009 8 A H4' 8 A H8 >> A8H8-H1' 8.007 5.955 8 A H8 8 A H1' >> A8H8-G9H8 8.008 7.641 8 A H8 9 G H8 >> G9H1'-H8 5.758 7.643 9 G H1' 9 G H8 >> G9H2"-H8 2.761 7.645 9 G H2" 9 G H8 >> G9H2'-H1' 2.685 5.758 9 G H2' 9 G H1' >> G9H2'-H8 2.682 7.645 9 G H2' 9 G H8 >> G9H2''-H1' 2.773 5.758 9 G H2'' 9 G H1' >> G9H4'-H1' 4.368 5.762 9 G H4' 9 G H1' >> G9H8-A8H1' 7.642 5.953 9 G H8 8 A H1' >> G9H8-A8H8 7.641 8.008 9 G H8 8 A H8 >> G9H8-H1' 7.639 5.736 9 G H8 9 G H1' >> G10H1'-H8 5.963 7.326 10 G H1' 10 G H8 >> G10H1'-A11H8 5.962 6.763 10 G H1' 11 A H8 >> G10H2"-H8 2.724 7.326 10 G H2" 10 G H8 >> G10H2"-A11H8 2.730 6.763 10 G H2" 11 A H8 >> G10H2'-H1' 2.480 5.965 10 G H2' 10 G H1' >> G10H2'-H8 2.483 7.325 10 G H2' 10 G H8 >> G10H2'-A11H8 2.479 6.763 10 G H2' 11 A H8 >> G10H2''-H1' 2.726 5.967 10 G H2'' 10 G H1' >> G10H8-H1' 7.326 5.964 10 G H8 10 G H1' >> G10H8-A11H8 7.326 6.764 10 G H8 11 A H8 >> A11H1'-H8 5.653 6.764 11 A H1' 11 A H8 >> A11H1'-G12H8 5.656 7.185 11 A H1' 12 G H8 >> A11H2"-H1' 2.471 5.664 11 A H2" 11 A H1' >> A11H2"-H8 2.470 6.766 11 A H2" 11 A H8 >> A11H2"-G12H8 2.480 7.185 11 A H2" 12 G H8 >> A11H2'-H1' 2.129 5.656 11 A H2' 11 A H1' >> A11H2'-H8 2.131 6.765 11 A H2' 11 A H8 >> A11H2'-G12H8 2.129 7.184 11 A H2' 12 G H8 >> A11H8-G10H1' 6.763 5.962 11 A H8 10 G H1' >> A11H8-G10H8 6.765 7.327 11 A H8 10 G H8 >> A11H8-H1' 6.764 5.653 11 A H8 11 A H1' >> G12H1'-H8 5.880 7.185 12 G H1' 12 G H8 >> G12H1'-G13H8 5.882 7.288 12 G H1' 13 G H8 >> G12H2"-H1' 2.802 5.882 12 G H2" 12 G H1' >> G12H2"-H8 2.798 7.180 12 G H2" 12 G H8 >> G12H2"-G13H8 2.800 7.290 12 G H2" 13 G H8 >> G12H2'-H1' 2.496 5.879 12 G H2' 12 G H1' >> G12H2'-H8 2.495 7.184 12 G H2' 12 G H8 >> G12H2'-G13H8 2.494 7.290 12 G H2' 13 G H8 >> G12H4'-H1' 4.403 5.884 12 G H4' 12 G H1' >> G12H8-A11H1' 7.185 5.658 12 G H8 11 A H1' >> G12H8-H1' 7.186 5.881 12 G H8 12 G H1' >> G13H1'-H8 5.838 7.286 13 G H1' 13 G H8 >> G13H1'-A14H8 5.834 7.933 13 G H1' 14 A H8 >> G13H2"-H1' 2.870 5.831 13 G H2" 13 G H1' >> G13H2"-H8 2.872 7.289 13 G H2" 13 G H8 >> G13H2"-A14H8 2.872 7.933 13 G H2" 14 A H8 >> G13H2'-H1' 2.572 5.829 13 G H2' 13 G H1' >> G13H2'-H8 2.568 7.289 13 G H2' 13 G H8 >> G13H2'-A14H8 2.568 7.935 13 G H2' 14 A H8 >> G13H4'-H1' 4.348 5.831 13 G H4' 13 G H1' >> G13H8-G12H1' 7.288 5.882 13 G H8 12 G H1' >> G13H8-H1' 7.286 5.838 13 G H8 13 G H1' >> G13H8-A14H8 7.286 7.933 13 G H8 14 A H8 >> A14H1'-H8 6.214 7.933 14 A H1' 14 A H8 >> A14H2"-H1' 2.573 6.215 14 A H2" 14 A H1' >> A14H2"-H8 2.582 7.935 14 A H2" 14 A H8 >> A14H2'-H1' 2.394 6.214 14 A H2' 14 A H1' >> A14H2'-H8 2.394 7.933 14 A H2' 14 A H8 >> A14H8-G13H1' 7.933 5.836 14 A H8 13 G H1' >> A14H8-G13H8 7.932 7.287 14 A H8 13 G H8 >> A14H8-H1' 7.932 6.216 14 A H8 14 A H1' >> T15C7-G13H8 1.915 7.288 15 T C7 13 G H8 >> T15C7-A14H8 1.920 7.935 15 T C7 14 A H8 >> T15H1'-H6 5.515 7.209 15 T H1' 15 T H6 >> T15H2"-H1' 1.945 5.512 15 T H2" 15 T H1' >> T15H2"-H6 1.954 7.209 15 T H2" 15 T H6 >> T15H2'-H1' 1.558 5.512 15 T H2' 15 T H1' >> T15H2'-H6 1.558 7.209 15 T H2' 15 T H6 >> T15H2'-G16H8 1.557 7.950 15 T H2' 16 G H8 >> T15H3'-H1' 4.631 5.515 15 T H3' 15 T H1' >> T15H3'-H6 4.628 7.209 15 T H3' 15 T H6 >> T15H4'-H1' 3.871 5.512 15 T H4' 15 T H1' >> T15H4'-H6 3.870 7.209 15 T H4' 15 T H6 >> T15H5'-H1' 3.810 5.512 15 T H5' 15 T H1' >> T15H5'-H6 3.814 7.210 15 T H5' 15 T H6 >> T15H5''-H1' 3.660 5.513 15 T H5'' 15 T H1' >> T15H5''-H6 3.663 7.210 15 T H5'' 15 T H6 >> T15H6-H1' 7.210 5.517 15 T H6 15 T H1' >> T15H6-G16H8 7.208 7.950 15 T H6 16 G H8 >> T15C7-H6 1.922 7.209 15 T C7 15 T H6 >> G16H8-T15H6 7.949 7.209 16 G H8 15 T H6 >> G17H1'-H8 5.685 7.960 17 G H1' 17 G H8 >> G17H1'-T18H6 5.682 7.038 17 G H1' 18 T H6 >> G17H2"-H1' 2.262 5.680 17 G H2" 17 G H1' >> G17H2"-H8 2.860 7.954 17 G H2" 17 G H8 >> G17H2'-H1' 2.871 5.683 17 G H2' 17 G H1' >> G17H2'-H8 2.267 7.960 17 G H2' 17 G H8 >> G17H2'-T18H6 2.264 7.039 17 G H2' 18 T H6 >> G17H8-H1' 7.960 5.687 17 G H8 17 G H1' >> T18H1'-H6 6.071 7.038 18 T H1' 18 T H6 >> T18H2"-H1' 1.660 6.069 18 T H2" 18 T H1' >> T18H2"-H6 1.662 7.038 18 T H2" 18 T H6 >> T18H2'-H1' 1.083 6.069 18 T H2' 18 T H1' >> T18H2'-H6 1.083 7.038 18 T H2' 18 T H6 >> T18H4'-H1' 4.073 6.069 18 T H4' 18 T H1' >> T18H4'-H6 4.064 7.036 18 T H4' 18 T H6 >> T18H6-G17H1' 7.038 5.685 18 T H6 17 G H1' >> T18H6-H1' 7.038 6.074 18 T H6 18 T H1' >> T18C7-G10H8 1.964 7.326 18 T C7 10 G H8 >> T18C7-G17H8 1.956 7.954 18 T C7 17 G H8 >> T18C7-H1' 1.958 6.071 18 T C7 18 T H1' >> T18C7-H6 1.964 7.039 18 T C7 18 T H6 >> T18C7-G17H1' 1.962 5.681 18 T C7 17 G H1' >> G19H1'-H8 5.616 7.583 19 G H1' 19 G H8 >> G19H2"-H1' 2.585 5.616 19 G H2" 19 G H1' >> G19H2'-H1' 2.642 5.617 19 G H2' 19 G H1' >> G19H4'-H1' 4.298 5.615 19 G H4' 19 G H1' >> G19H8-H1' 7.583 5.618 19 G H8 19 G H1' >> G21H1'-H8 6.159 7.909 21 G H1' 21 G H8 >> G21H1'-T22H6 6.154 7.608 21 G H1' 22 T H6 >> G21H3'-H8 4.721 7.910 21 G H3' 21 G H8 >> G21H4'-H1' 4.459 6.157 21 G H4' 21 G H1' >> G21H4'-H8 4.455 7.910 21 G H4' 21 G H8 >> G21H8-H1' 7.909 6.159 21 G H8 21 G H1' >> G21H8-T22H6 7.911 7.616 21 G H8 22 T H6 >> G21Q2'-H1' 2.773 6.157 21 G Q2' 21 G H1' >> G21Q2'-H8 2.775 7.910 21 G Q2' 21 G H8 >> G21Q2'-T22H6 2.779 7.610 21 G Q2' 22 T H6 >> T22H1'-H6 6.427 7.611 22 T H1' 22 T H6 >> T22H2"-H1' 2.207 6.427 22 T H2" 22 T H1' >> T22H2"-H6 2.293 7.608 22 T H2" 22 T H6 >> T22H2'-H1' 2.287 6.430 22 T H2' 22 T H1' >> T22H2'-H6 2.203 7.608 22 T H2' 22 T H6 >> T22H3'-H1' 4.622 6.429 22 T H3' 22 T H1' >> T22H3'-H6 4.621 7.610 22 T H3' 22 T H6 >> T22H4'-H1' 4.286 6.427 22 T H4' 22 T H1' >> T22H4'-H6 4.283 7.610 22 T H4' 22 T H6 >> T22H6-G21H1' 7.609 6.157 22 T H6 21 G H1' >> T22H6-G21H8 7.613 7.911 22 T H6 21 G H8 >> T22H6-H1' 7.610 6.427 22 T H6 22 T H1' >> T22C7-G21H1' 1.280 6.156 22 T C7 21 G H1' >> T22C7-G21H8 1.278 7.909 22 T C7 21 G H8 >> T22C7-H1' 1.276 6.426 22 T C7 22 T H1' >> T22C7-H6 1.280 7.610 22 T C7 22 T H6 >> C2H1'-G13H1 6.200 13.058 2 C H1' 13 G H1 >> C2H41-G13H1 8.947 13.058 2 C H41 13 G H1 >> C2H42-H41 7.361 8.937 2 C H42 2 C H41 >> C2H42-C3H41 7.350 9.093 2 C H42 3 C H41 >> C2H42-G13H1 7.357 13.057 2 C H42 13 G H1 >> C2H5-H41 5.741 8.940 2 C H5 2 C H41 >> C2H5-H42 5.738 7.350 2 C H5 2 C H42 >> C3H41-C2H41 7.011 8.941 3 C H41 2 C H41 >> C3H41-T4H3 9.098 14.159 3 C H41 4 T H3 >> C3H41-G12H1 9.106 13.173 3 C H41 12 G H1 >> C3H42-H41 7.016 9.100 3 C H42 3 C H41 >> C3H42-T4H3 7.004 14.160 3 C H42 4 T H3 >> C3H42-G12H1 7.010 13.174 3 C H42 12 G H1 >> C3H5-H41 5.499 9.097 3 C H5 3 C H41 >> C3H5-H42 5.506 7.007 3 C H5 3 C H42 >> C3H5-G12H1 5.503 13.173 3 C H5 12 G H1 >> T4C7-H3 1.738 14.160 4 T C7 4 T H3 >> C5H41-G10H1 8.671 13.021 5 C H41 10 G H1 >> C5H42-H41 7.266 8.664 5 C H42 5 C H41 >> C5H42-G10H1 7.253 13.018 5 C H42 10 G H1 >> C5H5-H41 5.743 8.658 5 C H5 5 C H41 >> C5H5-H42 5.743 7.254 5 C H5 5 C H42 >> C5H5-G19H22 5.784 10.323 5 C H5 19 G H22 >> C6H1'-G21H22 6.031 11.009 6 C H1' 21 G H22 >> C6H41-G9H1 8.558 12.830 6 C H41 9 G H1 >> C6H42-H41 7.032 8.558 6 C H42 6 C H41 >> C6H42-G9H1 7.017 12.831 6 C H42 9 G H1 >> C6H5-G21H22 5.816 11.016 6 C H5 21 G H22 >> A8H2"-G21H1 2.977 12.463 8 A H2" 21 G H1 >> A8H2'-G21H1 2.777 12.463 8 A H2' 21 G H1 >> A8H61-G21H22 6.729 11.015 8 A H61 21 G H22 >> A8H62-G21H22 7.620 11.015 8 A H62 21 G H22 >> A8H8-T22H3 8.026 12.462 8 A H8 22 T H3 >> G9H8-G21H1 7.654 12.462 9 G H8 21 G H1 >> G10H2"-T18H3 2.729 13.082 10 G H2" 18 T H3 >> G10H21-H1 8.534 13.015 10 G H21 10 G H1 >> G10H22-H1 7.089 13.014 10 G H22 10 G H1 >> G10H22-H21 7.075 8.518 10 G H22 10 G H21 >> G10H8-T18H3 7.345 13.081 10 G H8 18 T H3 >> G10H8-G19H1 7.342 13.703 10 G H8 19 G H1 >> A11H1'-G19H22 5.657 10.325 11 A H1' 19 G H22 >> A11H2-T4H3 7.197 14.159 11 A H2 4 T H3 >> A11H2-G19H22 7.194 10.321 11 A H2 19 G H22 >> A11H2"-G19H1 2.492 13.703 11 A H2" 19 G H1 >> A11H2'-G17H1 2.140 12.731 11 A H2' 17 G H1 >> A11H2''-G17H1 2.485 12.732 11 A H2'' 17 G H1 >> A11H61-G19H22 6.701 10.324 11 A H61 19 G H22 >> A11H62-T4H3 7.657 14.161 11 A H62 4 T H3 >> A11H62-T18H3 7.010 13.080 11 A H62 18 T H3 >> A11H62-G19H22 7.653 10.323 11 A H62 19 G H22 >> A11H8-T18H3 6.771 13.082 11 A H8 18 T H3 >> G12H1-T4H3 13.180 14.160 12 G H1 4 T H3 >> G12H2'-G16H1 2.517 12.863 12 G H2' 16 G H1 >> G12H8-G17H1 7.198 12.733 12 G H8 17 G H1 >> G13H1'-G12H1 5.852 13.173 13 G H1' 12 G H1 >> G13H2"-T15H3 2.583 12.427 13 G H2" 15 T H3 >> G13H2"-T15H3 2.886 12.429 13 G H2" 15 T H3 >> G13H8-T15H3 7.297 12.429 13 G H8 15 T H3 >> G13H8-G16H1 7.298 12.862 13 G H8 16 G H1 >> A14H2-T1H3 8.098 13.057 14 A H2 1 T H3 >> A14H61-H62 7.495 7.773 14 A H61 14 A H62 >> A14H61-T15H3 7.493 12.429 14 A H61 15 T H3 >> A14H61-G16H1 7.494 12.865 14 A H61 16 G H1 >> A14H62-T15H3 7.781 12.426 14 A H62 15 T H3 >> A14H62-G16H1 7.793 12.857 14 A H62 16 G H1 >> A14H8-T15H3 7.943 12.426 14 A H8 15 T H3 >> T15C7-H3 1.934 12.427 15 T C7 15 T H3 >> G16H1-T15H3 12.872 12.423 16 G H1 15 T H3 >> G17H1'-T18H3 5.674 13.084 17 G H1' 18 T H3 >> T18H3-G19H1 13.089 13.701 18 T H3 19 G H1 >> G19H1-G10H8 13.715 7.337 19 G H1 10 G H8 >> G19H1-A11H8 13.714 6.760 19 G H1 11 A H8 >> G19H22-T4H3 10.333 14.157 19 G H22 4 T H3 >> C5H1'-TINAH1 6.343 7.450 5 C H1' 20 X H1 >> C5H1'-TINAH2 6.349 6.851 5 C H1' 20 X H2 >> C5H1'-TINAH3 6.345 7.483 5 C H1' 20 X H3 >> C5H2"-TINAH1 2.820 7.449 5 C H2'' 20 X H1 >> C5H2"-TINAH2 2.820 6.850 5 C H2'' 20 X H2 >> C5H2"-TINAH3 2.819 7.479 5 C H2'' 20 X H3 >> C5H2'-TINAH2 2.597 6.850 5 C H2' 20 X H2 >> C5H5-TINAH1 5.774 7.448 5 C H5 20 X H1 >> C6H1'-TINAH1 6.029 7.443 6 C H1' 20 X H1 >> C6H1'-TINAH2 6.027 6.847 6 C H1' 20 X H2 >> C6H1'-TINAH3 6.029 7.480 6 C H1' 20 X H3 >> C6H5-TINAH1 5.816 7.449 6 C H5 20 X H1 >> C6H5-TINAH2 5.814 6.848 6 C H5 20 X H2 >> G19H1'-TINAH7 5.617 6.701 19 G H1' 20 X H7 >> G19H1'-TINAH8 5.621 6.757 19 G H1' 20 X H8 >> G19H2'-TINAH7 2.641 6.700 19 G H2' 20 X H7 >> G19H2''-TINAH7 2.586 6.701 19 G H2'' 20 X H7 >> G21H1'-TINAH7 6.157 6.700 21 G H1' 20 X H7 >> G21H1'-TINAH8 6.157 6.756 21 G H1' 20 X H8 >> TINAH1-C5H1' 7.447 6.349 20 X H1 5 C H1' >> TINAH1-C5H5 7.448 5.774 20 X H1 5 C H5 >> TINAH1-C6H5 7.449 5.816 20 X H1 6 C H5 >> TINAH11-C5H5 6.666 5.765 20 X H11 5 C H5 >> TINAH12-G9H8 6.683 7.642 20 X H12 9 G H8 >> TINAH12-G10H8 6.682 7.323 20 X H12 10 G H8 >> TINAH2-C5H1' 6.851 6.351 20 X H2 5 C H1' >> TINAH2-C6H1' 6.845 6.030 20 X H2 6 C H1' >> TINAH2-C6H5 6.848 5.813 20 X H2 6 C H5 >> TINAH3-C5H1' 7.481 6.347 20 X H3 5 C H1' >> TINAH3-C6H1' 7.480 6.031 20 X H3 6 C H1' >> TINAH7-G19H1' 6.701 5.620 20 X H7 19 G H1' >> TINAH7-G21H1' 6.700 6.159 20 X H7 21 G H1' >> TINAH8-G19H1' 6.758 5.624 20 X H8 19 G H1' >> TINAH8-G21H1' 6.755 6.159 20 X H8 21 G H1' >> TINAH1-H10 7.449 7.713 20 X H1 20 X H10 >> TINAH1-H2 7.448 6.850 20 X H1 20 X H2 >> TINAH1-H9 7.449 8.034 20 X H1 20 X H9 >> TINAH10-H1 7.713 7.449 20 X H10 20 X H1 >> TINAH10-H2 7.712 6.850 20 X H10 20 X H2 >> TINAH10-H9 7.716 8.035 20 X H10 20 X H9 >> TINAH11-H4 6.666 7.608 20 X H11 20 X H4 >> TINAH11-H5 6.665 7.295 20 X H11 20 X H5 >> TINAH2-H1 6.850 7.448 20 X H2 20 X H1 >> TINAH2-H10 6.849 7.713 20 X H2 20 X H10 >> TINAH2-H3 6.850 7.479 20 X H2 20 X H3 >> TINAH2-H4 6.849 7.607 20 X H2 20 X H4 >> TINAH3-H2 7.479 6.850 20 X H3 20 X H2 >> TINAH3-H4 7.479 7.608 20 X H3 20 X H4 >> TINAH3-H5 7.480 7.299 20 X H3 20 X H5 >> TINAH4-H11 7.605 6.666 20 X H4 20 X H11 >> TINAH4-H2 7.608 6.851 20 X H4 20 X H2 >> TINAH4-H3 7.608 7.479 20 X H4 20 X H3 >> TINAH4-H3 7.608 7.479 20 X H4 20 X H3 >> TINAH4-H5 7.608 7.297 20 X H3 20 X H5 >> TINAH5-H11 7.294 6.667 20 X H5 20 X H11 >> TINAH5-H3 7.299 7.480 20 X H5 20 X H3 >> TINAH5-H4 7.297 7.608 20 X H5 20 X H4 >> TINAH7-H8 6.695 6.755 20 X H7 20 X H8 >> TINAH7-H9 6.693 8.035 20 X H7 20 X H9 >> TINAH8-H7 6.755 6.695 20 X H8 20 X H7 >> TINAH8-H9 6.758 8.032 20 X H8 20 X H9 >> TINAH9-H1 8.034 7.449 20 X H9 20 X H1 >> TINAH9-H10 8.035 7.716 20 X H9 20 X H10 >> TINAH9-H8 8.032 6.758 20 X H9 20 X 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 . . D 2 H-aromatic . folded 6613.764 Hz . . . 5.00 . . 34353 1 >> 2 . . D 2 H-aromatic . folded 6613.757 Hz . . . 5.00 . . 34353 1 >> >> stop_ >> >>save_ >> ; save_