data_34445 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 2'-F-riboguanosine and 2'-F-arabinoguanosine modified G-quadruplex with V-loop and all-syn G-tract ; _BMRB_accession_number 34445 _BMRB_flat_file_name bmr34445.str _Entry_type original _Submission_date 2019-11-06 _Accession_date 2019-11-06 _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 Haase L. . . 2 Weisz K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 129 "13C chemical shifts" 25 "19F chemical shifts" 2 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-04 update BMRB 'update entry citation' 2020-03-20 original author 'original release' stop_ _Original_release_date 2019-11-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Switching the type of V-loop in sugar-modified G-quadruplexes through altered fluorine interactions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32202271 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Haase L. . . 2 Weisz K. . . stop_ _Journal_abbreviation 'Chem. Commun. (Camb.)' _Journal_volume 56 _Journal_issue 33 _Journal_ISSN 1364-548X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4539 _Page_last 4542 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name F1415 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 7008.473 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GGGATGGGACACAXXGGACG GG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DG 4 DA 5 DT 6 DG 7 DG 8 DG 9 DA 10 DC 11 DA 12 DC 13 DA 14 GF2 15 GFL 16 DG 17 DG 18 DA 19 DC 20 DG 21 DG 22 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_GF2 _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common "2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" _BMRB_code GF2 _PDB_code GF2 _Standard_residue_derivative . _Molecular_mass 365.212 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons F F F . 0 . ? P P P . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? C1' C1' C . 0 . ? OP2 OP2 O . 0 . ? C2' C2' C . 0 . ? OP1 OP1 O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? OP3 OP3 O . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HN2A HN2A H . 0 . ? H8 H8 H . 0 . ? H1' H1' H . 0 . ? HOP2 HOP2 H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H5'A H5'A H . 0 . ? HOP3 HOP3 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 SING P O5' ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 N2 ? ? SING C4 N3 ? ? DOUB C5 C4 ? ? SING C6 N1 ? ? SING C6 C5 ? ? DOUB O6 C6 ? ? SING N7 C5 ? ? DOUB N7 C8 ? ? SING C8 N9 ? ? SING N9 C4 ? ? SING N9 C1' ? ? SING C1' O4' ? ? SING OP2 P ? ? SING C2' F ? ? SING C2' C1' ? ? DOUB OP1 P ? ? SING C3' C2' ? ? SING C3' C4' ? ? SING O3' C3' ? ? SING C4' O4' ? ? SING C5' C4' ? ? SING O5' C5' ? ? SING P OP3 ? ? SING N1 HN1 ? ? SING N2 HN2 ? ? SING N2 HN2A ? ? SING C8 H8 ? ? SING C1' H1' ? ? SING OP2 HOP2 ? ? SING C2' H2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' H4' ? ? SING C5' H5' ? ? SING C5' H5'A ? ? SING OP3 HOP3 ? ? stop_ save_ save_chem_comp_GFL _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE _BMRB_code GFL _PDB_code GFL _Standard_residue_derivative . _Molecular_mass 365.212 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O3P O3P O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? F F F . 0 . ? HO3P HO3P H . 0 . ? HO2P HO2P H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 SING O3P P ? ? SING O3P HO3P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O5' ? ? SING O2P HO2P ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' F ? ? SING C2' H2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? 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 . 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.4 mM F14A15, 10 mM potassium phosphate buffer at pH 7, i.e. 6.13 mM KH2PO4 and 3.87 mM K2HPO4, 90% H2O/10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM 'natural abundance' 'potassium phosphate buffer' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.4 mM F14A15, 10 mM potassium phosphate buffer at pH 7, i.e. 6.13 mM KH2PO4 and 3.87 mM K2HPO4, 100% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM 'natural abundance' 'potassium phosphate buffer' 10 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 processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _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 NEO' _Field_strength 600 _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_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_19F-1H_HOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 19F-1H HOESY' _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' 20 . mM pH 7 . 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 DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.25144953 TFA F 19 F ppm 0.0 internal indirect . . . 0.940867 water H 1 protons ppm 4.78 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aromatic' '2D 19F-1H HOESY' 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 11.429 0.004 1 2 1 1 DG H1' H 6.012 0.001 1 3 1 1 DG H2' H 2.611 0.0 1 4 1 1 DG H2'' H 2.880 0.002 1 5 1 1 DG H3' H 4.943 0.003 1 6 1 1 DG H8 H 7.177 0.002 1 7 1 1 DG H21 H 8.512 0.004 1 8 1 1 DG H22 H 4.103 0.001 1 9 1 1 DG C8 C 139.711 . 1 10 2 2 DG H1 H 11.193 0.003 1 11 2 2 DG H1' H 5.944 0.002 1 12 2 2 DG H2' H 2.345 0.002 2 13 2 2 DG H2'' H 2.465 0.008 2 14 2 2 DG H3' H 4.980 0.002 1 15 2 2 DG H8 H 7.573 0.002 1 16 2 2 DG C8 C 141.222 . 1 17 3 3 DG H1' H 5.408 0.002 1 18 3 3 DG H2' H 2.247 0.003 1 19 3 3 DG H2'' H 2.345 0.002 1 20 3 3 DG H3' H 4.580 0.002 1 21 3 3 DG H8 H 7.804 0.001 1 22 3 3 DG C8 C 139.546 . 1 23 4 4 DA H1' H 5.875 0.001 1 24 4 4 DA H2 H 7.780 0.001 1 25 4 4 DA H2' H 2.404 0.002 1 26 4 4 DA H2'' H 2.318 0.005 1 27 4 4 DA H3' H 4.709 0.002 1 28 4 4 DA H8 H 8.014 0.001 1 29 4 4 DA C2 C 154.908 . 1 30 4 4 DA C8 C 141.993 . 1 31 5 5 DT H1' H 5.513 0.002 1 32 5 5 DT H2' H 2.158 0.001 1 33 5 5 DT H2'' H 2.347 0.001 1 34 5 5 DT H3' H 4.599 . 1 35 5 5 DT H6 H 7.188 0.001 1 36 5 5 DT H71 H 1.414 0.002 1 37 5 5 DT H72 H 1.414 0.002 1 38 5 5 DT H73 H 1.414 0.002 1 39 5 5 DT C6 C 139.591 . 1 40 6 6 DG H1 H 11.308 0.003 1 41 6 6 DG H1' H 5.878 0.001 1 42 6 6 DG H2' H 2.785 0.001 1 43 6 6 DG H2'' H 2.894 0.003 1 44 6 6 DG H3' H 4.966 0.003 1 45 6 6 DG H8 H 8.036 0.001 1 46 6 6 DG C8 C 138.874 . 1 47 7 7 DG H1 H 11.687 0.006 1 48 7 7 DG H1' H 6.092 0.002 1 49 7 7 DG H2' H 2.662 0.002 1 50 7 7 DG H2'' H 2.864 0.002 1 51 7 7 DG H3' H 5.042 0.002 1 52 7 7 DG H8 H 7.937 0.001 1 53 7 7 DG C8 C 137.329 . 1 54 8 8 DG H1 H 11.275 0.006 1 55 8 8 DG H1' H 5.976 0.006 1 56 8 8 DG H2' H 1.901 0.002 1 57 8 8 DG H2'' H 2.409 0.002 1 58 8 8 DG H3' H 4.934 0.002 1 59 8 8 DG H8 H 7.386 0.002 1 60 8 8 DG C8 C 137.204 . 1 61 9 9 DA H1' H 6.336 0.003 1 62 9 9 DA H2' H 2.830 0.004 1 63 9 9 DA H2'' H 2.696 0.003 1 64 9 9 DA H3' H 5.097 0.0 1 65 9 9 DA H8 H 8.373 0.001 1 66 9 9 DA C8 C 142.811 . 1 67 10 10 DC H1' H 5.839 0.003 1 68 10 10 DC H2' H 2.111 . 1 69 10 10 DC H2'' H 1.642 0.0 1 70 10 10 DC H5 H 5.859 . 1 71 10 10 DC H6 H 7.493 0.001 1 72 10 10 DC C6 C 143.338 . 1 73 11 11 DA H1' H 5.763 0.005 1 74 11 11 DA H2' H 2.395 0.001 1 75 11 11 DA H3' H 4.623 0.003 1 76 11 11 DA H8 H 7.854 0.002 1 77 11 11 DA C8 C 141.434 . 1 78 12 12 DC H1' H 5.698 0.002 1 79 12 12 DC H2' H 2.102 0.006 1 80 12 12 DC H2'' H 2.157 0.005 1 81 12 12 DC H5 H 5.497 0.003 1 82 12 12 DC H6 H 7.276 0.001 1 83 12 12 DC C6 C 143.467 . 1 84 13 13 DA H1' H 5.936 0.001 1 85 13 13 DA H2 H 7.739 0.003 1 86 13 13 DA H2' H 2.962 0.001 2 87 13 13 DA H2'' H 2.044 0.002 2 88 13 13 DA H3' H 4.873 0.001 1 89 13 13 DA H8 H 7.796 0.001 1 90 13 13 DA H61 H 3.958 0.004 1 91 13 13 DA H62 H 8.125 0.001 1 92 13 13 DA C2 C 154.187 . 1 93 13 13 DA C8 C 140.858 . 1 94 14 14 GF2 H1' H 5.697 0.007 1 95 14 14 GF2 H2' H 6.297 0.002 1 96 14 14 GF2 H3' H 4.965 0.002 1 97 14 14 GF2 H8 H 6.821 0.003 1 98 14 14 GF2 C8 C 141.685 . 1 99 14 14 GF2 F F -127.831 . 1 100 14 14 GF2 HN1 H 10.792 0.003 1 101 15 15 GFL H1' H 6.263 0.002 1 102 15 15 GFL H2' H 5.405 0.001 1 103 15 15 GFL H3' H 4.698 0.003 1 104 15 15 GFL H8 H 7.851 0.001 1 105 15 15 GFL C8 C 137.995 . 1 106 15 15 GFL F F -116.235 0.001 1 107 15 15 GFL HN1 H 11.895 0.0 1 108 16 16 DG H1 H 11.574 0.002 1 109 16 16 DG H1' H 6.069 0.002 1 110 16 16 DG H2' H 2.840 0.002 1 111 16 16 DG H2'' H 2.722 0.001 1 112 16 16 DG H3' H 5.063 0.001 1 113 16 16 DG H8 H 7.881 0.002 1 114 16 16 DG H21 H 9.401 0.001 1 115 16 16 DG H22 H 6.937 0.003 1 116 16 16 DG C8 C 139.961 . 1 117 17 17 DG H1 H 11.253 0.002 1 118 17 17 DG H1' H 6.250 0.003 1 119 17 17 DG H2' H 2.669 0.005 1 120 17 17 DG H2'' H 2.539 0.002 1 121 17 17 DG H3' H 4.981 . 1 122 17 17 DG H8 H 7.841 0.001 1 123 17 17 DG C8 C 138.171 . 1 124 18 18 DA H1' H 6.543 0.002 1 125 18 18 DA H2 H 8.363 0.002 1 126 18 18 DA H2' H 3.055 0.001 1 127 18 18 DA H2'' H 2.935 0.001 1 128 18 18 DA H8 H 8.580 0.002 1 129 18 18 DA C2 C 155.710 . 1 130 18 18 DA C8 C 143.138 . 1 131 19 19 DC H1' H 6.379 0.001 1 132 19 19 DC H2' H 2.442 0.005 1 133 19 19 DC H2'' H 2.663 0.001 1 134 19 19 DC H6 H 7.947 0.002 1 135 19 19 DC C6 C 144.955 . 1 136 20 20 DG H1 H 11.522 0.001 1 137 20 20 DG H1' H 6.066 0.004 1 138 20 20 DG H2' H 2.389 0.003 1 139 20 20 DG H2'' H 2.856 0.002 1 140 20 20 DG H3' H 4.785 0.003 1 141 20 20 DG H8 H 7.878 0.002 1 142 20 20 DG C8 C 138.500 . 1 143 21 21 DG H1 H 11.477 0.003 1 144 21 21 DG H1' H 6.187 0.001 1 145 21 21 DG H2' H 2.860 0.004 1 146 21 21 DG H2'' H 2.908 0.002 1 147 21 21 DG H3' H 5.082 0.002 1 148 21 21 DG H8 H 7.997 0.001 1 149 21 21 DG C8 C 138.073 . 1 150 22 22 DG H1 H 11.394 0.003 1 151 22 22 DG H1' H 6.418 0.003 1 152 22 22 DG H2' H 2.639 . 1 153 22 22 DG H2'' H 2.504 0.002 1 154 22 22 DG H3' H 4.745 0.003 1 155 22 22 DG H8 H 7.780 0.001 1 156 22 22 DG C8 C 137.930 . 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details 'version 4' _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 34445 >> _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.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _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 'version 4' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Position F1 Position F2 Assign F1 Assign F2 Height >>1 7.18733 1.41692 5ThyH6 5ThyH7* 1.16872e+10 >>2 7.18865 5.51660 5ThyH6 5ThyH1' 5.14632e+09 >>3 5.51182 2.16005 5ThyH1' 5ThyH2' 2.21720e+09 >>4 5.51446 2.34748 5ThyH1' 5ThyH2'' 4.15627e+09 >>5 7.18733 2.15741 5ThyH6 5ThyH2' 9.72659e+09 >>6 7.18733 2.34484 5ThyH6 5ThyH2'' 4.88716e+09 >>7 7.88239 5.40552 16GuaH8 15GFLH2' -4.69828e+08 >>8 7.88321 6.06684 (20Gua/16Gua)H8 (16Gua/20Gua)H1' 3.40309e+09 >>9 6.06377 2.39382 20GuaH1' 20GuaH2' 1.98248e+09 >>10 7.87850 2.38979 20GuaH8 20GuaH2' 5.29933e+09 >>11 6.06477 2.85456 16GuaH1' 20GuaH2'' 3.71890e+09 >>12 7.87677 2.85498 20GuaH8 20GuaH2'' 5.11560e+09 >>13 7.99650 6.06619 21GuaH8 20GuaH1' 2.65061e+09 >>14 7.99650 6.18520 21GuaH8 21GuaH1' 1.56066e+09 >>15 6.18650 2.90888 21GuaH1' 21GuaH2'' 3.44471e+09 >>16 6.18650 2.86462 21GuaH1' 21GuaH2' 1.79832e+09 >>17 7.99650 2.85858 21GuaH8 (20Gua/21Gua)H2'* 9.02382e+09 >>18 7.99851 2.90486 21GuaH8 21GuaH2'' 5.79473e+09 >>19 7.99952 2.38577 21GuaH8 20GuaH2' 3.56984e+09 >>20 8.57966 6.54233 18AdeH8 18AdeH1' 5.66542e+09 >>21 6.54313 2.93575 18AdeH1' 18AdeH2'' 3.40328e+09 >>22 6.54313 3.05590 18AdeH1' 18AdeH2' 2.05099e+09 >>23 8.57966 2.93352 18AdeH8 18AdeH2'' 4.18485e+09 >>24 8.57966 3.05368 18AdeH8 18AdeH2' 7.07358e+09 >>25 6.26353 5.40657 15GFLH1' 15GFLH2' -4.92206e+07 >>27 7.88250 6.25998 16GuaH8 15GFLH1' 1.24786e+09 >>28 7.85118 5.40614 15GFLH8 15GFLH2' -9.12026e+07 >>29 5.87663 1.41116 4AdeH1' 5ThyH7* 1.23136e+09 >>30 8.01406 5.87715 4AdeH8 4AdeH1' 2.97203e+09 >>31 5.87500 2.40608 4AdeH1' 4AdeH2' 3.27393e+09 >>32 5.87500 2.31490 4AdeH1' 4AdeH2'' 4.69590e+09 >>33 8.01406 2.31815 4AdeH8 4AdeH2'' 5.54992e+09 >>34 8.01569 2.40283 4AdeH8 4AdeH2' 8.35109e+09 >>35 8.01406 5.40700 4AdeH8 3GuaH1' 1.27569e+09 >>36 7.80347 5.40700 3GuaH8 3GuaH1' 2.79908e+09 >>37 5.40929 2.24976 3GuaH1' 3GuaH2' 1.95172e+09 >>38 5.40767 2.34421 3GuaH1' 3GuaH2'' 3.50979e+09 >>39 7.80511 2.24325 3GuaH8 3GuaH2' 4.77333e+09 >>40 7.80511 2.34421 3GuaH8 3GuaH2'' 3.96997e+09 >>41 8.01406 2.24651 4AdeH8 3GuaH2' 2.07305e+09 >>42 8.01569 2.34746 4AdeH8 3GuaH2'' 2.42380e+09 >>43 7.77899 6.41667 22GuaH8 22GuaH1' 1.67932e+09 >>44 6.41642 2.50541 22GuaH1' 22GuaH2'' 4.06825e+09 >>45 6.41805 2.63894 22GuaH1' 22GuaH2' 2.32807e+09 >>46 7.78062 2.63894 22GuaH8 22GuaH2' 7.33561e+09 >>47 7.78062 2.50216 22GuaH8 22GuaH2'' 6.18865e+09 >>48 7.77899 2.90924 22GuaH8 21GuaH2'' 6.72511e+09 >>50 7.77899 6.18813 22GuaH8 21GuaH1' 2.90599e+09 >>51 7.38462 1.89999 8GuaH8 8GuaH2' 6.84102e+09 >>52 5.97228 1.90312 8GuaH1' 8GuaH2' 1.78866e+09 >>53 5.97540 2.40960 8GuaH1' 8GuaH2'' 3.74892e+09 >>54 7.38619 2.40647 8GuaH8 8GuaH2'' 4.08635e+09 >>55 7.38776 5.97718 8GuaH8 8GuaH1' 1.61740e+09 >>56 7.38677 2.66228 8GuaH8 7GuaH2' 2.82424e+09 >>57 7.38677 2.86399 8GuaH8 7GuaH2'' 5.20413e+09 >>58 6.09346 2.65944 7GuaH1' 7GuaH2' 2.64606e+09 >>59 6.09346 2.86115 7GuaH1' 7GuaH2'' 3.44781e+09 >>60 7.93649 6.09554 7GuaH8 7GuaH1' 6.43887e+09 >>61 7.93649 2.86683 7GuaH8 7GuaH2'' 4.60149e+09 >>62 7.93649 2.66228 7GuaH8 7GuaH2' 9.18501e+09 >>63 8.03450 5.87963 6GuaH8 6GuaH1' 1.70615e+09 >>64 5.87613 2.89240 6GuaH1' 6GuaH2'' 3.45101e+09 >>65 5.87755 2.78728 6GuaH1' 6GuaH2' 1.99894e+09 >>66 8.03592 2.78444 6GuaH8 6GuaH2' 9.61535e+09 >>67 8.03876 2.89240 6GuaH8 6GuaH2'' 6.48107e+09 >>68 7.93649 2.89808 7GuaH8 6GuaH2'' 5.94397e+09 >>69 7.93649 2.78444 7GuaH8 6GuaH2' 2.36760e+09 >>70 7.93649 5.87963 7GuaH8 6GuaH1' 4.65183e+09 >>71 8.37202 6.33412 9AdeH8 9AdeH1' 9.59671e+08 >>72 6.33346 2.69827 9AdeH1' 9AdeH2'' 1.85565e+09 >>73 6.33485 2.82613 9AdeH1' 9AdeH2' 9.02644e+08 >>74 8.37202 2.69549 9AdeH8 9AdeH2'' 3.24720e+09 >>75 8.37341 2.83447 9AdeH8 9AdeH2' 5.98877e+09 >>76 8.37380 1.89884 9AdeH8 8GuaH2' 1.03026e+09 >>77 8.37380 2.41119 9AdeH8 8GuaH2'' 1.93007e+09 >>79 7.94671 6.38068 19CytH6 19CytH1' 3.16219e+09 >>80 6.37866 2.43681 19CytH1' 19CytH2' 8.82415e+08 >>81 6.37866 2.66416 19CytH1' 19CytH2'' 6.01693e+09 >>82 7.94831 2.44642 19CytH6 19CytH2' 2.68884e+09 >>83 7.94991 2.66096 19CytH6 7GuaH2' 3.52363e+09 >>84 7.27626 5.50014 12CytH6 12CytH5 5.50449e+09 >>85 7.27626 5.69893 12CytH6 12CytH1' 1.68979e+09 >>86 5.69883 2.11038 12CytH1' 12CytH2' 1.54726e+09 >>87 5.69986 2.16366 12CytH1' 12CytH2'' 3.22848e+09 >>88 7.27626 2.10218 12CytH6 12CytH2' 3.52511e+09 >>89 7.27626 2.15342 12CytH6 12CytH2'' 3.89519e+09 >>90 7.49350 5.85878 10CytH6 10CytH5 5.71298e+09 >>91 5.83664 1.64217 10CytH1' 10CytH2'' 2.70361e+09 >>92 7.49299 1.64217 10CytH6 10CytH2'' 1.44901e+09 >>93 7.49299 5.83593 10CytH6 10CytH1' 3.55875e+09 >>94 7.85421 1.64217 11AdeH8 10CytH2'' 7.04827e+08 >>95 7.85334 5.76496 11AdeH8 11AdeH1' 2.43242e+09 >>96 5.76584 2.39393 11AdeH1' 11AdeH2'a 6.87252e+09 >>97 7.85470 2.39665 11AdeH8 11AdeH2'a 6.03276e+09 >>98 7.17621 6.01107 1GuaH8 1GuaH1' 1.65147e+10 >>99 6.01394 2.61096 1GuaH1' 1GuaH2' 2.32294e+09 >>100 6.01243 2.88167 1GuaH1' 1GuaH2'' 2.45620e+09 >>101 7.17771 2.61096 1GuaH8 1GuaH2' 1.06971e+09 >>102 7.17922 2.88167 1GuaH8 1GuaH2'' 1.72792e+09 >>103 7.57324 5.94189 2GuaH8 2GuaH1' 1.54167e+10 >>104 5.94626 2.34327 2GuaH1' 2GuaH2'a 3.90920e+09 >>105 5.94476 2.47260 2GuaH1' 2GuaH2'b 3.19576e+09 >>106 7.57475 2.34627 2GuaH8 2GuaH2'a 2.27362e+09 >>107 7.57776 2.45756 2GuaH8 2GuaH2'b 2.69506e+09 >>108 7.79628 5.93618 13AdeH8 13AdeH1' 3.31907e+09 >>109 5.93709 2.96311 13AdeH1' 13AdeH2'b 3.83221e+09 >>110 7.79628 2.96056 13AdeH8 13AdeH2'b 3.07088e+09 >>112 6.81862 5.69342 14Gf2H8 14Gf2H1' 9.31103e+09 >>113 6.26267 4.69920 15GFLH1' 15GFLH3' 4.28070e+08 >>114 7.84172 6.25426 17GuaH8 17GuaH1' 1.89774e+09 >>115 6.25142 2.54086 17GuaH1' 17GuaH2'' 3.38892e+09 >>116 6.24967 2.67046 17GuaH1' 17GuaH2' 2.01144e+09 >>117 7.83920 2.53736 17GuaH8 17GuaH2'' 6.00261e+09 >>118 7.84095 2.66345 17GuaH8 17GuaH2' 8.43815e+09 >>119 6.07182 2.72322 16GuaH1' 16GuaH2'' 2.46503e+09 >>120 7.88186 2.72322 16GuaH8 16GuaH2'' 2.98258e+09 >>121 7.84140 2.72004 17GuaH8 16GuaH2'' 5.04577e+09 >>122 7.88393 2.83781 16GuaH8 16GuaH2' 5.14148e+09 >>123 6.07023 2.84063 16GuaH1' 16GuaH2' 2.42181e+09 >>124 7.84140 2.84221 17GuaH8 16GuaH2' 2.55867e+09 >>126 8.03524 5.50977 6GuaH8 5ThyH1' 9.57298e+08 >>127 8.03590 2.15775 6GuaH8 5ThyH2' 1.13870e+09 >>128 8.03788 2.34726 6GuaH8 5ThyH2'' 1.10374e+09 >>129 7.84101 6.07113 17GuaH8 20GuaH1' 2.05477e+09 >>130 7.87820 6.06827 20GuaH8 20GuaH1' 3.40309e+09 >>131 7.93572 7.38353 7GuaH8 8GuaH8 9.24069e+08 >>132 8.03563 7.18798 6GuaH8 5ThyH6 5.48889e+08 >>133 8.37579 7.38452 9AdeH8 8GuaH8 6.12168e+08 >>134 7.78170 7.99694 22GuaH8 21GuaH8 9.49463e+08 >>136 11.89505 11.57485 15GFLHn1 16GuaH1 8.11306e+08 >>137 11.30718 11.68319 6GuaH1 7GuaH1 1.17355e+09 >>138 11.27308 11.68319 8GuaH1 7GuaH1 1.10849e+09 >>139 11.57403 11.24981 16GuaH1 17GuaH1 9.00562e+08 >>140 11.43158 11.18962 1GuaH1 2GuaH1 4.95160e+08 >>141 11.43008 10.79236 1GuaH1 14Gf2Hn1 3.82925e+08 >>142 11.30969 11.52268 6GuaH1 20GuaH1 3.75004e+08 >>143 7.78006 11.25423 22GuaH8 17GuaH1 4.20150e+08 >>144 7.99675 11.25423 21GuaH8 17GuaH1 4.01522e+08 >>145 7.99675 11.57525 21GuaH8 16GuaH1 5.37294e+08 >>146 7.38681 11.39548 8GuaH8 22GuaH1 3.37223e+08 >>147 7.93576 11.39548 7GuaH8 22GuaH1 3.40746e+08 >>148 7.93736 11.47252 7GuaH8 21GuaH1 4.18468e+08 >>149 8.03528 11.47894 6GuaH8 21GuaH1 4.62736e+08 >>150 8.03688 11.52067 6GuaH8 20GuaH1 3.63766e+08 >>151 7.87842 11.89454 20GuaH8 15GFLHn1 5.98482e+08 >>152 7.87611 11.57095 20GuaH8 16GuaH1 3.03347e+08 >>153 7.57101 11.30283 2GuaH8 6GuaH1 4.26870e+08 >>154 7.79522 10.79433 13AdeH8 14Gf2Hn1 3.64632e+08 >>155 7.85163 11.19696 15GFLH8 2GuaH1 3.43053e+08 >>156 11.48029 11.38793 21GuaH1 22GuaH1 2.64975e+08 >>157 7.17841 11.68454 1GuaH8 7GuaH1 6.29431e+08 >>158 8.12482 11.26836 13AdeH6b 8GuaH1 5.93877e+08 >>160 6.81703 11.27683 14Gf2H8 8GuaH1 2.28308e+08 >>161 11.26994 10.78865 8GuaH1 14Gf2Hn1 3.15570e+08 >>162 7.87771 11.43006 16GuaH8 1GuaH1 3.61176e+08 >>163 7.84884 11.42043 15GFLH8 1GuaH1 3.14399e+08 >>165 10.79422 5.69142 14Gf2Hn1 12CytH1' 4.58002e+08 >>166 11.19030 5.40459 2GuaH1 3GuaH1' 6.71271e+08 >>168 11.39582 5.69591 22GuaH1 12CytH1' 4.36224e+08 >>169 11.25415 5.69990 17GuaH1 12CytH1' 3.52466e+08 >>171 11.43096 4.10220 1GuaH1 1GuaH2a 3.13691e+09 >>172 11.19452 2.61089 2GuaH1 1GuaH2' 4.16504e+08 >>173 11.19028 2.87781 2GuaH1 1GuaH2'' 3.82887e+08 >>174 11.39789 2.67444 22GuaH1 17GuaH2' 2.90535e+08 >>175 11.52186 1.41533 20GuaH1 5ThyH7* 8.37394e+08 >>176 10.79494 2.15173 14Gf2Hn1 12CytH2'' 7.91473e+08 >>177 8.51047 11.43149 1GuaH2b 1GuaH1 1.88120e+09 >>178 8.57763 2.38772 18AdeH8 20GuaH2' 4.48399e+08 >>179 7.78113 1.41441 4AdeH2 5ThyH7* 8.34971e+08 >>180 8.01418 1.41059 4AdeH8 5ThyH7* 6.06051e+08 >>181 8.51113 4.10383 1GuaH2b 1GuaH2a 2.82615e+09 >>182 7.27386 11.24900 12CytH6 17GuaH1 3.45987e+08 >>183 7.17884 11.28638 1GuaH8 8GuaH1 2.88968e+08 >>184 7.57136 11.69758 2GuaH8 7GuaH1 2.85699e+08 >>185 11.25441 5.49483 17GuaH1 12CytH5 3.22180e+08 >>188 6.29973 4.96749 14Gf2H2' 14Gf2H3' 5.32460e+07 >>190 5.70572 6.29605 14Gf2H1' 14Gf2H2' -3.62926e+07 >>196 6.82555 6.29652 14Gf2H8 14Gf2H2' -2.17180e+07 >>197 6.01006 4.93936 1GuaH1' 1GuaH3' 1.08121e+09 >>198 7.17698 4.94591 1GuaH8 1GuaH3' 6.45463e+08 >>199 5.94133 4.97864 2GuaH1' 2GuaH3' 1.22740e+09 >>200 7.57402 4.98191 2GuaH8 2GuaH3' 6.49542e+08 >>202 5.41028 4.57933 3GuaH1' 3GuaH3' 6.49201e+08 >>203 7.80288 4.58260 3GuaH8 3GuaH3' 1.66708e+09 >>204 8.01453 4.57933 4AdeH8 3GuaH3' 2.10614e+09 >>205 5.87341 4.71025 4AdeH1' 4AdeH3' 8.94768e+08 >>206 8.01289 4.70698 4AdeH8 4AdeH3' 1.85719e+09 >>207 5.51174 4.59897 5ThyH1' 5ThyH3' 8.30835e+08 >>208 7.18682 4.59897 5ThyH6 5ThyH3' 5.76449e+09 >>209 7.18846 4.71025 5ThyH6 4AdeH3' 3.62569e+08 >>211 5.87832 4.96882 6GuaH1' 6GuaH3' 9.71527e+08 >>212 8.03586 4.59897 6GuaH8 5ThyH3' 3.30923e+08 >>213 8.03586 4.96228 6GuaH8 6GuaH3' 2.31468e+09 >>214 7.93742 4.96555 7GuaH8 6GuaH3' 7.19129e+08 >>215 6.08862 5.04083 7GuaH1' 7GuaH3' 1.16099e+09 >>216 7.94070 5.04410 7GuaH8 7GuaH3' 2.67354e+09 >>217 7.38616 5.04083 8GuaH8 7GuaH3' 1.14857e+09 >>218 5.98388 4.93609 8GuaH1' 8GuaH3' 1.10280e+09 >>219 7.38616 4.93282 8GuaH8 8GuaH3' 1.90764e+09 >>220 8.37301 4.93249 9AdeH8 8GuaH3' 7.09459e+08 >>221 6.34048 5.09745 9AdeH1' 9AdeH3' 3.53673e+08 >>222 8.37498 5.09745 9AdeH8 9AdeH3' 1.53804e+09 >>223 7.85250 4.69550 15GFLH8 15GFLH3' 1.03233e+09 >>224 5.76747 4.62511 11AdeH1' 11AdeH3' 9.73979e+08 >>225 7.85250 4.62009 11AdeH8 11AdeH3' 5.52426e+09 >>226 6.06798 5.06225 16GuaH1' 16GuaH3' 8.91392e+08 >>227 7.88136 5.06526 16GuaH8 16GuaH3' 1.55358e+09 >>228 7.84053 5.06225 17GuaH8 16GuaH3' 7.41687e+08 >>229 6.24445 4.98080 17GuaH1' 17GuaH3' 2.12651e+09 >>230 7.83902 4.98080 17GuaH8 17GuaH3' 2.17264e+09 >>231 6.07008 4.78530 20GuaH1' 20GuaH3' 4.33128e+08 >>232 7.87867 4.78762 20GuaH8 20GuaH3' 6.20763e+08 >>233 7.99711 4.78067 21GuaH8 20GuaH3' 6.46861e+08 >>234 6.18823 5.07951 21GuaH1' 21GuaH3' 8.81693e+08 >>235 7.99595 5.08183 21GuaH8 21GuaH3' 1.92308e+09 >>236 7.77880 5.08414 22GuaH8 21GuaH3' 1.39959e+09 >>237 6.42278 4.74823 22GuaH1' 22GuaH3' 5.00785e+08 >>238 7.77880 4.74128 22GuaH8 22GuaH3' 7.86015e+08 >>239 7.88080 8.51581 16GuaH8 1GuaH2b 8.89731e+08 >>240 7.88080 4.10351 16GuaH8 1GuaH2a 8.47898e+08 >>241 8.51063 6.29395 1GuaH2b 14Gf2H2' -8.94679e+07 >>242 8.50784 7.87583 1GuaH2b 16GuaH8 4.80024e+08 >>243 6.29619 8.51914 14Gf2H2' 1GuaH2b -1.48338e+08 >>244 7.88169 6.29641 16GuaH8 14Gf2H2' 3.69825e+08 >>245 8.58205 6.25161 18AdeH8 17GuaH1' 4.07798e+08 >>246 7.94394 3.05458 19CytH6 18AdeH2' 3.81046e+08 >>247 8.37237 5.97827 9AdeH8 8GuaH1' 4.10326e+08 >>248 7.79793 2.09459 13AdeH8 12CytH2' 1.04769e+09 >>249 7.79793 2.15910 13AdeH8 12CytH2'' 1.04730e+09 >>250 5.93442 2.04124 13AdeH1' 13AdeH2'a 9.17286e+08 >>251 7.79669 2.04620 13AdeH8 13AdeH2'a 2.71194e+09 >>252 7.85376 5.84265 11AdeH8 10CytH1' 3.37561e+08 >>253 7.27715 2.39359 12CytH6 11AdeH2'a 3.39402e+08 >>254 7.49427 2.68763 10CytH6 9AdeH2'' 3.50227e+08 >>257 6.05779 1.41577 20GuaH1' 5ThyH7* 4.78507e+08 >>258 5.93623 4.87163 13AdeH1' 13AdeH3' 1.12803e+09 >>259 7.79503 4.87378 13AdeH8 13AdeH3' 2.27617e+09 >>260 7.38813 6.09055 8GuaH8 7GuaH1' 2.80940e+09 >>261 8.12585 11.39246 13AdeH6b 22GuaH1 3.26546e+08 >>262 8.12609 7.79458 13AdeH6b 13AdeH8 4.42738e+08 >>263 8.12281 5.70010 13AdeH6b 12CytH1' 5.44954e+08 >>264 8.12342 5.75573 13AdeH6b 11AdeH1' 3.77301e+08 >>265 8.12402 3.95989 13AdeH6b 13AdeH6a 2.67162e+09 >>266 7.57204 7.17728 2GuaH8 1GuaH8 4.10995e+08 >>267 6.81651 7.17158 14Gf2H8 1GuaH8 3.85807e+08 >>268 7.18775 5.87613 5ThyH6 4AdeH1' 6.35441e+08 >>269 7.18775 2.32990 5ThyH6 4AdeH2'' 2.64893e+09 >>270 7.79596 5.69478 13AdeH8 12CytH1' 3.90598e+08 >>271 8.57692 4.78836 18AdeH8 20GuaH3' 3.37326e+08 >>272 7.73893 6.82418 13AdeH2 14Gf2H8 1.22954e+09 >>273 7.73942 5.68923 13AdeH2 14Gf2H1' 5.94014e+08 >>274 7.73747 5.93460 13AdeH2 13AdeH1' 4.12036e+08 >>276 8.36315 6.24930 18AdeH2 17GuaH1' 7.03815e+08 >>278 8.36530 6.54779 18AdeH2 18AdeH1' 2.40685e+08 >>279 7.74531 10.78297 13AdeH2 14Gf2Hn1 2.92299e+08 >>280 7.99512 6.94027 21GuaH8 16GuaH2a 4.28482e+08 >>281 7.99512 9.39985 21GuaH8 16GuaH2b 4.95465e+08 >>282 11.57665 6.93430 16GuaH1 16GuaH2a 1.25935e+09 >>283 11.57665 9.39985 16GuaH1 16GuaH2b 1.38378e+09 >>284 11.42741 8.51035 1GuaH1 1GuaH2b 3.76618e+09 >>285 7.84885 8.50438 15GFLH8 1GuaH2b 6.42266e+08 >>288 7.85122 3.95291 11AdeH8 13AdeH6a 3.64063e+09 >>292 8.12494 7.85945 13AdeH6b 11AdeH8 2.94419e+08 >>293 8.58181 7.99251 18AdeH8 21GuaH8 3.29035e+08 >>294 7.87680 9.40208 20GuaH8 16GuaH2b 2.98400e+08 >>295 7.27591 3.96075 12CytH6 13AdeH6a 7.01113e+08 >>; >> >> 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 2 . 16.6630 ppm . . . 4.78 . . 34445 1 >> 2 . . H 1 H 1 . 16.6630 ppm . . . 4.78 . . 34445 1 >> >> stop_ >> >>save_ >> ; save_