data_34444 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 2'-F-arabinoguanosine and 2'-F-riboguanosine modified hybrid type G-quadruplex with V-loop ; _BMRB_accession_number 34444 _BMRB_flat_file_name bmr34444.str _Entry_type original _Submission_date 2019-11-05 _Accession_date 2019-11-05 _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" 115 "13C chemical shifts" 20 "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 2020-03-19 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 GFL 15 GF2 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 A14F15, 90% H2O/10% D2O. 10 mM potassium phosphate buffer at pH 7, i.e. 6.13 mM KH2PO4 and 3.87 mM K2HPO4. ; 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 A14F15, 100% D2O. 10 mM potassium phosphate buffer at pH 7, i.e. 6.13 mM KH2PO4 and 3.87 mM K2HPO4. ; 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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 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_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 carbons' ppm 0 na indirect . . . 0.25144953 TFA F 19 F ppm 0 na indirect . . . 0.940867 water H 1 H 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 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 11.917 0.001 1 2 1 1 DG H1' H 5.746 0.004 1 3 1 1 DG H2' H 2.353 0.003 1 4 1 1 DG H2'' H 2.662 0.003 1 5 1 1 DG H3' H 4.896 0.002 1 6 1 1 DG H8 H 7.242 0.003 1 7 1 1 DG C8 C 140.579 . 1 8 2 2 DG H1 H 11.741 0.002 1 9 2 2 DG H1' H 5.834 0.003 1 10 2 2 DG H2' H 2.395 0.003 1 11 2 2 DG H2'' H 2.564 0.0 1 12 2 2 DG H3' H 4.969 0.004 1 13 2 2 DG H8 H 7.517 0.001 1 14 2 2 DG C8 C 137.408 . 1 15 3 3 DG H1' H 5.814 0.005 1 16 3 3 DG H2' H 2.546 0.01 1 17 3 3 DG H2'' H 2.492 0.005 1 18 3 3 DG H3' H 4.829 0.003 1 19 3 3 DG H8 H 7.938 0.007 1 20 3 3 DG C8 C 139.410 . 1 21 4 4 DA H1' H 6.078 0.002 1 22 4 4 DA H2 H 7.846 0.001 1 23 4 4 DA H2' H 2.405 0.013 1 24 4 4 DA H2'' H 2.427 0.009 1 25 4 4 DA H8 H 8.032 0.002 1 26 4 4 DA C8 C 141.810 . 1 27 5 5 DT H1' H 5.891 0.002 1 28 5 5 DT H2' H 1.929 0.002 1 29 5 5 DT H2'' H 2.320 0.006 1 30 5 5 DT H3' H 4.641 0.002 1 31 5 5 DT H6 H 7.284 0.002 1 32 5 5 DT H71 H 1.560 0.003 1 33 5 5 DT H72 H 1.560 0.003 1 34 5 5 DT H73 H 1.560 0.003 1 35 5 5 DT C6 C 139.194 . 1 36 6 6 DG H1 H 11.654 0.005 1 37 6 6 DG H1' H 5.977 0.004 1 38 6 6 DG H2' H 3.430 0.0 1 39 6 6 DG H2'' H 2.886 0.002 1 40 6 6 DG H3' H 4.867 0.005 1 41 6 6 DG H8 H 7.296 0.002 1 42 6 6 DG C8 C 142.059 . 1 43 7 7 DG H1 H 12.013 0.001 1 44 7 7 DG H1' H 5.936 0.003 1 45 7 7 DG H2' H 2.642 0.0 1 46 7 7 DG H2'' H 2.838 0.004 1 47 7 7 DG H3' H 5.042 0.002 1 48 7 7 DG H8 H 8.082 0.002 1 49 7 7 DG C8 C 138.488 . 1 50 8 8 DG H1 H 11.338 0.001 1 51 8 8 DG H1' H 5.946 0.004 1 52 8 8 DG H2' H 2.141 0.006 1 53 8 8 DG H2'' H 2.556 0.0 1 54 8 8 DG H3' H 4.909 . 1 55 8 8 DG H8 H 7.445 0.002 1 56 8 8 DG C8 C 137.546 . 1 57 10 10 DC H1' H 6.121 0.002 1 58 10 10 DC H2' H 2.299 0.001 1 59 10 10 DC H3' H 4.960 0.002 1 60 10 10 DC H5 H 6.060 0.0 1 61 10 10 DC H6 H 7.730 0.002 1 62 10 10 DC C6 C 143.877 . 1 63 12 12 DC H1' H 5.752 0.002 1 64 12 12 DC H2' H 2.162 0.003 1 65 12 12 DC H2'' H 1.888 0.006 1 66 12 12 DC H3' H 4.585 0.002 1 67 12 12 DC H5 H 5.752 0.003 1 68 12 12 DC H6 H 7.541 0.002 1 69 12 12 DC C6 C 143.831 . 1 70 13 13 DA H1' H 5.962 0.003 1 71 13 13 DA H2' H 2.423 0.005 2 72 13 13 DA H2'' H 2.155 0.003 2 73 13 13 DA H8 H 7.977 0.002 1 74 13 13 DA C8 C 141.645 . 1 75 14 14 GFL H1' H 6.211 0.001 1 76 14 14 GFL H2' H 5.863 0.001 1 77 14 14 GFL H3' H 6.257 0.0 1 78 14 14 GFL H8 H 7.302 0.0 1 79 14 14 GFL C8 C 140.991 . 1 80 14 14 GFL F F -124.314 0.005 1 81 14 14 GFL HN1 H 10.793 0.004 1 82 15 15 GF2 H1' H 5.966 0.0 1 83 15 15 GF2 H2' H 5.803 0.002 1 84 15 15 GF2 H3' H 4.815 0.003 1 85 15 15 GF2 H4' H 4.332 0.005 1 86 15 15 GF2 H8 H 7.312 0.002 1 87 15 15 GF2 C8 C 136.368 . 1 88 15 15 GF2 F F -117.053 0.002 1 89 15 15 GF2 HN1 H 11.437 0.001 1 90 16 16 DG H1 H 11.687 0.005 1 91 16 16 DG H1' H 6.057 0.001 1 92 16 16 DG H2' H 3.002 0.003 1 93 16 16 DG H2'' H 2.519 0.004 1 94 16 16 DG H3' H 4.962 . 1 95 16 16 DG H8 H 7.626 0.001 1 96 16 16 DG C8 C 138.645 . 1 97 17 17 DG H1 H 11.120 0.002 1 98 17 17 DG H1' H 6.375 0.0 1 99 17 17 DG H2' H 2.650 0.005 2 100 17 17 DG H2'' H 2.650 0.005 2 101 17 17 DG H3' H 5.060 0.001 1 102 17 17 DG H8 H 7.854 0.001 1 103 17 17 DG C8 C 137.919 . 1 104 18 18 DA H1' H 6.548 0.001 1 105 18 18 DA H2' H 2.994 0.004 1 106 18 18 DA H2'' H 2.894 . 1 107 18 18 DA H3' H 4.983 0.001 1 108 18 18 DA H8 H 8.550 0.001 1 109 18 18 DA C8 C 142.855 . 1 110 19 19 DC H1' H 6.405 0.004 1 111 19 19 DC H2' H 2.497 0.001 1 112 19 19 DC H2'' H 2.661 0.001 1 113 19 19 DC H3' H 4.948 0.003 1 114 19 19 DC H5 H 6.090 . 1 115 19 19 DC H6 H 7.951 0.001 1 116 19 19 DC C6 C 145.336 . 1 117 20 20 DG H1 H 11.920 0.001 1 118 20 20 DG H1' H 6.011 0.002 1 119 20 20 DG H2' H 3.085 0.001 1 120 20 20 DG H2'' H 3.034 0.001 1 121 20 20 DG H3' H 4.932 0.001 1 122 20 20 DG H8 H 7.378 0.003 1 123 20 20 DG C8 C 142.059 . 1 124 21 21 DG H1 H 11.720 0.003 1 125 21 21 DG H1' H 6.062 0.001 1 126 21 21 DG H2' H 2.817 0.001 2 127 21 21 DG H2'' H 2.857 0.002 2 128 21 21 DG H3' H 5.109 0.004 1 129 21 21 DG H8 H 8.183 0.002 1 130 21 21 DG C8 C 139.017 . 1 131 22 22 DG H1 H 11.406 0.003 1 132 22 22 DG H1' H 6.442 0.003 1 133 22 22 DG H2' H 2.622 0.004 1 134 22 22 DG H2'' H 2.534 0.001 1 135 22 22 DG H3' H 4.740 . 1 136 22 22 DG H8 H 7.785 0.003 1 137 22 22 DG C8 C 137.958 . 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 34444 >> _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 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 'version 4' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Position F1 Position F2 Assign F1 Assign F2 Height >>1 7.23948 5.74455 1GuaH8 1GuaH1' 8.33018e+09 >>2 7.24136 2.65794 1GuaH8 1GuaH2'' 1.00584e+09 >>3 7.24325 2.35315 1GuaH8 1GuaH2' 5.88539e+08 >>4 5.74875 2.35692 1GuaH1' 1GuaH2' 1.24530e+09 >>5 5.74687 2.66546 1GuaH1' 1GuaH2'' 1.69386e+09 >>6 7.51793 2.34939 2GuaH8 1GuaH2' 3.67752e+09 >>7 7.51604 2.66170 2GuaH8 1GuaH2'' 4.87665e+09 >>8 7.51793 5.75207 2GuaH8 1GuaH1' 1.39806e+09 >>9 7.51793 5.83485 2GuaH8 2GuaH1' 1.44703e+09 >>10 5.83341 2.56387 2GuaH1' 2GuaH2'' 2.99405e+09 >>11 5.83153 2.39831 2GuaH1' 2GuaH2' 1.32510e+09 >>12 7.51793 2.39454 2GuaH8 2GuaH2' 6.17761e+09 >>13 7.51793 2.56387 2GuaH8 2GuaH2'' 4.24538e+09 >>14 7.93512 5.83109 3GuaH8 2GuaH1' 1.19288e+09 >>15 7.93700 5.80851 3GuaH8 3GuaH1' 1.69078e+09 >>16 7.93136 2.39078 3GuaH8 2GuaH2' 1.16053e+09 >>17 7.93888 2.56387 3GuaH8 2GuaH2'' 5.37790e+09 >>18 5.81084 2.49614 3GuaH1' 3GuaH2'' 2.23173e+09 >>19 5.81084 2.54129 3GuaH1' 3GuaH2' 1.52845e+09 >>20 7.93700 2.49614 3GuaH8 3GuaH2'' 4.62672e+09 >>21 7.93888 2.53753 3GuaH8 3GuaH2' 4.75951e+09 >>22 8.03295 2.48485 4AdeH8 3GuaH2'' 8.67871e+08 >>23 8.03295 2.56010 4AdeH8 3GuaH2' 1.59989e+09 >>24 8.03107 5.81980 4AdeH8 3GuaH1' 5.88866e+08 >>25 8.03107 6.07567 4AdeH8 4AdeH1' 1.50818e+09 >>26 6.07611 2.40583 4AdeH1' 4AdeH2' 1.87651e+09 >>28 8.03107 2.39078 4AdeH8 4AdeH2' 3.58589e+09 >>29 8.03483 2.42465 4AdeH8 4AdeH2' 5.04468e+09 >>30 7.28464 1.55827 5ThyH6 5ThyH7* 8.86409e+09 >>31 6.07987 1.56204 4AdeH1' 5ThyH7* 1.27599e+09 >>32 7.84528 1.56580 4AdeH2 5ThyH7* 8.12904e+08 >>33 7.28275 5.89506 5ThyH6 5ThyH1' 2.05556e+09 >>34 5.88985 1.93079 5ThyH1' 5ThyH2' 1.71860e+09 >>35 5.88797 2.31458 5ThyH1' 5ThyH2'' 3.12997e+09 >>36 7.28464 1.92702 5ThyH6 5ThyH2' 4.49316e+09 >>37 7.28275 2.32587 5ThyH6 5ThyH2'' 2.15899e+09 >>38 7.29878 5.97708 6GuaH8 6GuaH1' 1.14307e+10 >>39 5.98212 2.88434 6GuaH1' 6GuaH2'' 2.00765e+09 >>40 5.97850 3.42979 6GuaH1' 6GuaH2' 9.90483e+08 >>41 7.29698 2.88434 6GuaH8 6GuaH2'' 1.09059e+09 >>42 7.29517 3.42979 6GuaH8 6GuaH2' 5.65881e+08 >>43 8.08174 5.97708 7GuaH8 6GuaH1' 1.24170e+09 >>44 8.08174 3.42979 7GuaH8 6GuaH2' 3.03682e+09 >>45 8.08174 2.88795 7GuaH8 6GuaH2'' 5.28951e+09 >>46 8.08174 5.93735 7GuaH8 7GuaH1' 1.33431e+09 >>47 8.08399 2.64232 7GuaH8 7GuaH2' 4.84833e+09 >>48 8.08219 2.84099 7GuaH8 7GuaH2'' 2.92210e+09 >>49 7.44643 2.64232 8GuaH8 7GuaH2' 2.39186e+09 >>50 5.93154 2.83377 7GuaH1' 7GuaH2'' 2.41999e+09 >>51 5.93516 2.64232 7GuaH1' 7GuaH2' 1.66122e+09 >>52 7.44463 5.93374 8GuaH8 7GuaH1' 3.38800e+09 >>53 7.44463 5.94819 8GuaH8 8GuaH1' 2.47098e+09 >>54 5.94058 2.55563 8GuaH1' 8GuaH2'' 3.26700e+09 >>55 5.94780 2.14022 8GuaH1' 8GuaH2' 1.47774e+09 >>56 7.44463 2.13661 8GuaH8 8GuaH2' 3.90342e+09 >>57 7.44463 2.55563 8GuaH8 8GuaH2'' 2.83266e+09 >>58 7.97743 2.15828 13AdeH8 (12Cyt/13Ade)H2' 2.46816e+09 >>59 7.97924 2.55563 13AdeH8 8GuaH2'' 1.17868e+09 >>61 5.96225 2.42559 13AdeH1' (13Ade/4Ade)H2'* 2.97115e+09 >>62 7.97924 2.41475 13AdeH8 13AdeH2'b 1.83329e+09 >>63 7.97767 5.96349 13AdeH8 13AdeH1' 1.70674e+09 >>64 7.37810 6.01084 20GuaH8 20GuaH1' 1.23856e+10 >>65 6.01346 3.03324 20GuaH1' 20GuaH2'' 1.51901e+09 >>66 6.01080 3.08385 20GuaH1' 20GuaH2' 9.49083e+08 >>67 7.37810 3.03324 20GuaH8 20GuaH2'' 1.24690e+09 >>68 7.37943 3.08651 20GuaH8 20GuaH2' 1.16503e+09 >>69 8.18406 3.03591 21GuaH8 20GuaH2'' 4.84342e+09 >>70 8.18406 3.08385 21GuaH8 20GuaH2' 3.33305e+09 >>71 8.18273 6.00817 21GuaH8 20GuaH1' 1.06359e+09 >>72 8.18273 6.06144 21GuaH8 21GuaH1' 1.16627e+09 >>73 8.18273 2.81752 21GuaH8 21GuaH2'a 3.02175e+09 >>74 8.18406 2.85481 21GuaH8 21GuaH2'b 3.11934e+09 >>75 6.06007 2.81752 21GuaH1' 21GuaH2'a 1.38775e+09 >>76 6.06140 2.86013 21GuaH1' 21GuaH2'b 2.47268e+09 >>77 7.78624 6.06410 22GuaH8 21GuaH1' 3.23984e+09 >>78 7.78491 2.81486 22GuaH8 21GuaH2'a 1.68708e+09 >>79 7.78624 2.85747 22GuaH8 21GuaH2'b 4.84319e+09 >>80 7.78624 6.44228 22GuaH8 22GuaH1' 1.35399e+09 >>81 6.44191 2.53256 22GuaH1' 22GuaH2'' 3.81883e+09 >>82 6.44324 2.61778 22GuaH1' 22GuaH2' 2.07915e+09 >>83 7.78624 2.53522 22GuaH8 22GuaH2'' 3.84359e+09 >>84 7.78624 2.62577 22GuaH8 22GuaH2' 5.43919e+09 >>85 7.85415 6.37570 17GuaH8 17GuaH1' 1.32455e+09 >>86 6.37533 2.64441 17GuaH1' 17GuaH2'* 3.74532e+09 >>87 7.85415 2.65507 17GuaH8 17GuaH2'* 7.65083e+09 >>88 7.85415 6.05611 17GuaH8 16GuaH1' 1.74525e+09 >>89 7.62645 6.05611 16GuaH8 16GuaH1' 9.05762e+08 >>90 7.85415 3.00395 17GuaH8 16GuaH2' 1.59616e+09 >>91 7.85548 2.51658 17GuaH8 16GuaH2'' 3.93708e+09 >>92 7.62645 2.51658 16GuaH8 16GuaH2'' 2.10765e+09 >>93 7.62645 2.99862 16GuaH8 16GuaH2' 3.35798e+09 >>94 6.05974 2.52457 16GuaH1' 16GuaH2'' 2.26478e+09 >>95 6.05707 3.00395 16GuaH1' 16GuaH2' 1.08656e+09 >>96 7.31331 6.05804 15Gf2H8 16GuaH1' 8.40626e+08 >>97 7.31218 5.80017 15Gf2H8 15Gf2H2' -5.03291e+08 >>98 7.31331 5.96530 15Gf2H8 15Gf2H1' 4.42932e+08 >>99 5.80502 4.81131 15Gf2H2' 15Gf2H3' 2.36297e+08 >>100 7.31331 4.81810 15Gf2H8 15Gf2H3' 1.05928e+09 >>101 7.62660 4.81584 16GuaH8 15Gf2H3' 1.49016e+09 >>102 5.73865 4.89377 1GuaH1' 1GuaH3' 5.55676e+08 >>103 7.24662 4.89696 1GuaH8 1GuaH3' 3.18023e+08 >>104 7.51752 4.89696 2GuaH8 1GuaH3' 1.51649e+09 >>105 7.51592 4.97345 2GuaH8 2GuaH3' 2.28753e+09 >>106 5.83427 4.97026 2GuaH1' 2GuaH3' 7.78735e+08 >>107 5.81992 4.82684 3GuaH1' 3GuaH3' 8.48799e+08 >>108 7.93901 4.96389 3GuaH8 2GuaH3' 1.08682e+09 >>109 7.93741 4.83322 3GuaH8 3GuaH3' 1.50856e+09 >>110 8.03143 4.82684 4AdeH8 3GuaH3' 9.58200e+08 >>111 5.89069 4.64146 5ThyH1' 5ThyH3' 6.17853e+08 >>112 5.96941 4.86469 6GuaH1' 6GuaH3' 6.55724e+08 >>113 8.08129 4.86234 7GuaH8 6GuaH3' 1.43517e+09 >>114 8.08246 5.04327 7GuaH8 7GuaH3' 1.74970e+09 >>115 5.94003 5.03857 7GuaH1' 7GuaH3' 7.92832e+08 >>116 7.29294 4.87409 6GuaH8 6GuaH3' 4.46736e+08 >>117 7.44656 5.04327 8GuaH8 7GuaH3' 7.34450e+08 >>118 5.94473 4.90933 8GuaH1' 8GuaH3' 9.60666e+08 >>119 7.44656 4.90933 8GuaH8 8GuaH3' 1.66589e+09 >>120 6.01062 4.93382 20GuaH1' 20GuaH3' 7.63795e+08 >>121 7.37924 4.93156 20GuaH8 20GuaH3' 6.94171e+08 >>122 8.18455 4.93156 21GuaH8 20GuaH3' 1.73368e+09 >>123 6.06138 5.11202 21GuaH1' 21GuaH3' 6.61281e+08 >>125 7.78556 5.10526 22GuaH8 21GuaH3' 1.03944e+09 >>126 6.37482 5.06104 17GuaH1' 17GuaH3' 7.22078e+08 >>127 7.85504 5.05834 17GuaH8 17GuaH3' 1.76999e+09 >>128 7.62657 7.31399 16GuaH8 15Gf2H8 8.90142e+08 >>129 7.24659 7.51870 1GuaH8 2GuaH8 4.04425e+08 >>130 8.08506 7.29716 7GuaH8 6GuaH8 5.61760e+08 >>131 8.08506 7.44579 7GuaH8 8GuaH8 6.82019e+08 >>132 8.18461 7.78790 21GuaH8 22GuaH8 4.85204e+08 >>133 8.18321 7.37568 21GuaH8 20GuaH8 5.18820e+08 >>134 11.68551 11.11887 16GuaH1 17GuaH1 6.28167e+08 >>135 11.91952 11.68692 20GuaH1 16GuaH1 8.00665e+08 >>136 7.28681 11.64914 5ThyH6 6GuaH1 5.05418e+08 >>137 7.29504 11.74380 6GuaH8 2GuaH1 3.22772e+08 >>138 12.01315 11.73968 7GuaH1 2GuaH1 1.30800e+09 >>139 7.24154 12.01132 1GuaH8 7GuaH1 4.38082e+08 >>140 12.01315 11.33634 7GuaH1 8GuaH1 7.12217e+08 >>141 7.78893 11.12233 22GuaH8 17GuaH1 2.77207e+08 >>142 7.97619 10.78896 13AdeH8 14GFLHn1 3.48575e+08 >>144 7.62265 11.91748 16GuaH8 1GuaH1 2.72132e+08 >>145 11.91586 11.43743 1GuaH1 15Gf2Hn1 7.12959e+08 >>146 10.78980 11.91748 14GFLHn1 1GuaH1 3.28858e+08 >>147 11.72028 11.40779 21GuaH1 22GuaH1 4.62015e+08 >>148 11.72324 11.65078 21GuaH1 6GuaH1 4.38254e+08 >>149 7.38263 11.66264 20GuaH8 6GuaH1 1.89116e+08 >>150 7.30211 6.21147 14GFLH8 14GFLH1' 4.96948e+09 >>151 6.21108 5.86326 14GFLH1' 14GFLH2' -3.31489e+08 >>154 8.08190 11.71563 7GuaH8 21GuaH1 4.23991e+08 >>155 7.84746 11.43598 4AdeH2 15Gf2Hn1 4.26166e+08 >>156 7.62711 10.79693 16GuaH8 14GFLHn1 3.53852e+08 >>158 11.65204 5.88999 6GuaH1 5ThyH1' 6.92094e+08 >>159 11.43647 1.55657 15Gf2Hn1 5ThyH7* 4.31657e+08 >>160 11.74051 1.55657 2GuaH1 5ThyH7* 3.77570e+08 >>161 11.91830 1.55914 20GuaH1 5ThyH7* 3.25891e+08 >>162 11.40259 7.44068 22GuaH1 8GuaH8 4.29915e+08 >>163 11.11954 7.77719 17GuaH1 22GuaH8 3.79042e+08 >>164 11.91616 7.62331 1GuaH1 16GuaH8 3.63273e+08 >>165 10.79823 7.97174 14GFLHn1 13AdeH8 3.83906e+08 >>166 11.91752 10.79111 1GuaH1 14GFLHn1 2.99478e+08 >>167 7.97560 11.33916 13AdeH8 8GuaH1 2.95456e+08 >>168 8.18453 11.69500 21GuaH8 16GuaH1 2.71090e+08 >>169 11.68065 8.17912 16GuaH1 21GuaH8 3.04557e+08 >>170 7.30732 11.92160 15Gf2H8 20GuaH1 2.44565e+08 >>171 8.55087 6.54673 18AdeH8 18AdeH1' 3.12267e+09 >>172 8.54942 2.99864 18AdeH8 18AdeH2' 4.30143e+09 >>173 8.54797 2.89428 18AdeH8 18AdeH2'' 2.40138e+09 >>174 8.55087 6.37570 18AdeH8 17GuaH1' 3.18115e+08 >>175 6.54872 2.98994 18AdeH1' 18AdeH2' 1.36023e+09 >>176 6.54727 2.89428 18AdeH1' 18AdeH2'' 2.98246e+09 >>177 8.02887 1.55548 4AdeH8 5ThyH7* 3.01026e+08 >>178 5.96547 5.80404 15Gf2H1' 15Gf2H2' -3.53479e+08 >>179 7.95154 6.40854 19CytH6 19CytH1' 2.74790e+09 >>180 7.95028 6.09005 19CytH6 19CytH5 3.11214e+09 >>181 7.72910 6.05971 10CytH6 10CytH5 4.41450e+09 >>182 7.53825 5.75385 12CytH6 12Cyt(H1'/H5) 3.57717e+09 >>183 5.75010 1.88584 12CytH5 12CytH2'' 8.21927e+08 >>184 5.75107 2.16273 12CytH5 12CytH2' 2.27253e+09 >>185 7.53816 1.88194 12CytH6 12CytH2'' 1.14881e+09 >>186 7.54207 2.16468 12CytH6 12CytH2' 9.37795e+08 >>187 7.97703 1.89559 13AdeH8 12CytH2'' 3.53109e+08 >>188 5.95818 2.15256 13AdeH1' 13AdeH2'a 1.28780e+09 >>189 5.96562 4.81532 15Gf2H1' 15Gf2H3' 2.21030e+07 >>190 7.73032 6.12320 10CytH6 10CytH1' 6.12926e+08 >>191 6.11774 2.29955 10CytH1' 10CytH2'a 1.48836e+09 >>192 7.73314 2.29768 10CytH6 10CytH2'a 1.90463e+09 >>193 6.40207 2.66197 19CytH1' 19CytH2'' 2.59016e+09 >>194 6.40308 2.49806 19CytH1' 19CytH2' 1.37920e+09 >>195 7.95020 2.65995 19CytH6 19CytH2'' 1.65481e+09 >>196 7.95020 2.49604 19CytH6 19CytH2' 3.89147e+09 >>197 7.62597 6.25669 16GuaH8 14GFLH3' 9.12299e+08 >>201 6.43140 4.74041 22GuaH1' 22GuaH3' 5.06003e+08 >>202 7.78565 4.74041 22GuaH8 22GuaH3' 5.93490e+08 >>203 6.39900 4.94508 19CytH1' 19CytH3' 5.10247e+08 >>204 6.12269 4.96214 10CytH1' 10CytH3' 4.96995e+08 >>205 7.73121 4.95872 10CytH6 10CytH3' 1.04830e+09 >>206 7.95238 4.95190 19CytH6 19CytH3' 1.09915e+09 >>213 7.24114 5.84275 1GuaH8 2GuaH1' 6.04529e+08 >>214 10.79747 5.96109 14GFLHn1 13AdeH1' 4.25731e+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 . . 34444 1 >> 2 . . H 1 H 1 . 16.6630 ppm . . . 4.78 . . 34444 1 >> >> stop_ >> >>save_ >> ; save_