data_34228 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DNA-RNA Hybrid Quadruplex with Flipped Tetrad ; _BMRB_accession_number 34228 _BMRB_flat_file_name bmr34228.str _Entry_type original _Submission_date 2018-01-09 _Accession_date 2018-01-09 _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 Dickerhoff J. . . 3 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" 142 "13C chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-19 original BMRB . stop_ _Original_release_date 2018-01-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; DNA-RNA Hybrid Quadruplex with Flipped Tetrad ; _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 Haase L. . . 2 Dickerhoff J. . . 3 Weisz K. . . 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 "DNA/RNA (5'-R(*G)-D(P*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*GP*GP*GP*GP*AP*C)-R(P*G)-D(P*GP*G)-3')" _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/RNA hybrid" _Name_common entity_1 _Molecular_mass 7004.491 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GGGATGGGACACAGGGGACG GG ; loop_ _Residue_seq_code _Residue_label 1 G 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 DG 15 DG 16 DG 17 DG 18 DA 19 DC 20 G 21 DG 22 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . 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 ; 10 mM potassium phosphate, 0.48 mM DNA/RNA (5'-R(*G)-D(P*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*GP*GP*GP*GP*AP*C)-R(P*G)-D(P*GP*G)-3'), 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 10 mM 'natural abundance' $entity_1 0.48 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 10 mM potassium phosphate, 0.48 mM DNA/RNA (5'-R(*G)-D(P*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*GP*GP*GP*GP*AP*C)-R(P*G)-D(P*GP*G)-3'), 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 10 mM 'natural abundance' $entity_1 0.48 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.46 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 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 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_mixing_time_500_ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY mixing time 500 ms' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_mixing_time_300_ms_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY mixing time 300 ms' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_mixing_time_150_ms_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY mixing time 150 ms' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_mixing_time_80_ms_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY mixing time 80 ms' _Sample_label $sample_1 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_1H-1H_NOESY_mixing_time_300_ms_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY mixing time 300 ms' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . 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 TMS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25145020 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 mixing time 500 ms' '2D 1H-1H NOESY mixing time 300 ms' '2D 1H-1H NOESY mixing time 150 ms' '2D 1H-1H NOESY mixing time 80 ms' '2D 1H-13C HSQC aromatic' '2D DQF-COSY' '2D 1H-1H TOCSY' 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 G H1 H 11.622 0.002 1 2 1 1 G H1' H 5.858 0.001 1 3 1 1 G H2' H 4.900 0.001 1 4 1 1 G H3' H 4.711 0.002 1 5 1 1 G H4' H 4.479 0.002 1 6 1 1 G H8 H 8.005 0.001 1 7 1 1 G C8 C 137.831 . 1 8 2 2 DG H1 H 11.341 0.002 1 9 2 2 DG H1' H 6.242 0.003 1 10 2 2 DG H2' H 2.709 0.001 1 11 2 2 DG H2'' H 2.613 0.005 1 12 2 2 DG H3' H 4.972 0.002 1 13 2 2 DG H4' H 4.546 0.001 1 14 2 2 DG H8 H 7.745 0.001 1 15 2 2 DG C8 C 137.978 . 1 16 3 3 DG H1 H 11.212 0.001 1 17 3 3 DG H1' H 6.173 0.004 1 18 3 3 DG H2' H 2.696 0.005 1 19 3 3 DG H2'' H 2.594 0.002 1 20 3 3 DG H3' H 5.008 0.002 1 21 3 3 DG H4' H 4.164 0.001 1 22 3 3 DG H8 H 7.658 0.001 1 23 3 3 DG C8 C 137.490 . 1 24 4 4 DA H1' H 6.604 0.001 1 25 4 4 DA H2 H 8.316 0.003 1 26 4 4 DA H2' H 2.921 0.005 1 27 4 4 DA H2'' H 2.919 0.002 1 28 4 4 DA H3' H 4.879 0.001 1 29 4 4 DA H4' H 4.631 0.002 1 30 4 4 DA H8 H 8.586 0.001 1 31 4 4 DA C8 C 142.641 . 1 32 5 5 DT H1' H 6.575 0.002 1 33 5 5 DT H2' H 2.633 0.001 1 34 5 5 DT H2'' H 2.633 0.001 1 35 5 5 DT H3' H 5.048 0.002 1 36 5 5 DT H4' H 4.515 0.002 1 37 5 5 DT H6 H 7.874 0.001 1 38 5 5 DT H71 H 2.056 0.001 1 39 5 5 DT H72 H 2.056 0.001 1 40 5 5 DT H73 H 2.056 0.001 1 41 5 5 DT C6 C 140.198 . 1 42 6 6 DG H1 H 11.557 0.001 1 43 6 6 DG H1' H 6.118 0.002 1 44 6 6 DG H2' H 2.521 0.001 1 45 6 6 DG H2'' H 2.982 0.001 1 46 6 6 DG H3' H 4.987 0.001 1 47 6 6 DG H4' H 4.441 0.003 1 48 6 6 DG H8 H 7.964 0.001 1 49 6 6 DG C8 C 138.326 . 1 50 7 7 DG H1 H 11.408 0.002 1 51 7 7 DG H1' H 5.952 0.002 1 52 7 7 DG H2' H 2.702 0.002 1 53 7 7 DG H2'' H 2.753 0.002 1 54 7 7 DG H3' H 5.095 0.001 1 55 7 7 DG H4' H 4.442 0.003 1 56 7 7 DG H8 H 7.770 0.001 1 57 7 7 DG C8 C 137.490 . 1 58 8 8 DG H1 H 11.152 0.003 1 59 8 8 DG H1' H 5.880 0.003 1 60 8 8 DG H2' H 2.112 0.002 1 61 8 8 DG H2'' H 2.386 0.001 1 62 8 8 DG H3' H 4.943 0.002 1 63 8 8 DG H4' H 4.419 0.004 1 64 8 8 DG H8 H 7.489 0.001 1 65 8 8 DG C8 C 136.725 . 1 66 9 9 DA H1' H 6.084 0.002 1 67 9 9 DA H2 H 7.583 0.002 1 68 9 9 DA H2' H 2.697 0.005 1 69 9 9 DA H2'' H 2.565 0.004 1 70 9 9 DA H3' H 4.966 0.003 1 71 9 9 DA H4' H 4.425 0.001 1 72 9 9 DA H8 H 8.078 0.001 1 73 9 9 DA C8 C 141.729 . 1 74 10 10 DC H1' H 5.844 0.003 1 75 10 10 DC H2' H 2.156 0.005 1 76 10 10 DC H2'' H 1.773 0.003 1 77 10 10 DC H3' H 4.590 0.003 1 78 10 10 DC H4' H 3.951 0.001 1 79 10 10 DC H5 H 5.917 . 1 80 10 10 DC H6 H 7.573 0.001 1 81 10 10 DC C6 C 143.441 . 1 82 11 11 DA H1' H 5.778 0.002 1 83 11 11 DA H2 H 7.728 0.002 1 84 11 11 DA H2' H 2.363 0.005 1 85 11 11 DA H2'' H 2.123 0.004 1 86 11 11 DA H3' H 4.511 . 1 87 11 11 DA H4' H 3.944 0.007 1 88 11 11 DA H8 H 7.862 0.001 1 89 11 11 DA C8 C 141.646 . 1 90 12 12 DC H1' H 5.517 0.003 1 91 12 12 DC H2' H 1.768 0.01 1 92 12 12 DC H2'' H 2.021 0.006 1 93 12 12 DC H3' H 4.374 0.001 1 94 12 12 DC H5 H 5.263 0.002 1 95 12 12 DC H6 H 7.089 0.001 1 96 12 12 DC C6 C 143.928 . 1 97 13 13 DA H1' H 5.756 0.003 1 98 13 13 DA H2 H 7.786 0.002 1 99 13 13 DA H2' H 2.275 0.002 1 100 13 13 DA H2'' H 2.625 0.002 1 101 13 13 DA H8 H 7.879 0.002 1 102 13 13 DA C8 C 141.367 . 1 103 14 14 DG H1 H 11.401 0.004 1 104 14 14 DG H1' H 6.052 0.002 1 105 14 14 DG H2' H 3.701 0.007 1 106 14 14 DG H2'' H 3.114 0.001 1 107 14 14 DG H3' H 4.441 0.001 1 108 14 14 DG H8 H 7.234 0.001 1 109 14 14 DG C8 C 141.318 . 1 110 15 15 DG H1 H 11.458 0.002 1 111 15 15 DG H1' H 5.812 0.005 1 112 15 15 DG H2' H 2.922 0.004 1 113 15 15 DG H2'' H 2.802 0.001 1 114 15 15 DG H3' H 5.037 0.001 1 115 15 15 DG H8 H 7.339 0.001 1 116 15 15 DG C8 C 140.692 . 1 117 16 16 DG H1 H 11.036 0.004 1 118 16 16 DG H1' H 5.867 0.003 1 119 16 16 DG H2' H 2.672 0.004 1 120 16 16 DG H2'' H 2.361 0.003 1 121 16 16 DG H3' H 5.009 0.001 1 122 16 16 DG H4' H 4.304 0.002 1 123 16 16 DG H8 H 7.547 0.002 1 124 16 16 DG C8 C 141.388 . 1 125 17 17 DG H1' H 5.629 0.002 1 126 17 17 DG H2' H 2.299 0.001 2 127 17 17 DG H2'' H 2.354 0.003 2 128 17 17 DG H8 H 7.766 0.001 1 129 18 18 DA H1' H 6.044 0.002 1 130 18 18 DA H2 H 7.805 0.002 1 131 18 18 DA H2' H 2.349 0.002 1 132 18 18 DA H2'' H 2.349 0.002 1 133 18 18 DA H3' H 4.681 0.002 1 134 18 18 DA H8 H 7.875 0.001 1 135 18 18 DA C8 C 141.367 . 1 136 19 19 DC H1' H 5.691 0.006 1 137 19 19 DC H2' H 2.114 0.011 2 138 19 19 DC H2'' H 2.365 0.004 2 139 19 19 DC H3' H 4.584 0.006 1 140 19 19 DC H5 H 5.786 0.004 1 141 19 19 DC H6 H 7.300 0.001 1 142 19 19 DC C6 C 142.870 . 1 143 20 20 G H1 H 11.604 0.001 1 144 20 20 G H1' H 5.611 0.004 1 145 20 20 G H2' H 4.922 0.0 1 146 20 20 G H8 H 8.173 0.001 1 147 20 20 G C8 C 138.882 . 1 148 21 21 DG H1 H 11.523 0.002 1 149 21 21 DG H1' H 6.038 0.001 1 150 21 21 DG H2' H 2.521 0.004 1 151 21 21 DG H2'' H 2.675 0.002 1 152 21 21 DG H3' H 4.986 0.001 1 153 21 21 DG H4' H 4.450 0.001 1 154 21 21 DG H8 H 7.938 0.001 1 155 21 21 DG C8 C 138.326 . 1 156 22 22 DG H1 H 11.519 0.005 1 157 22 22 DG H1' H 6.334 0.002 1 158 22 22 DG H2' H 2.603 0.003 1 159 22 22 DG H2'' H 2.454 0.0 1 160 22 22 DG H3' H 4.687 0.001 1 161 22 22 DG H4' H 4.353 0.002 1 162 22 22 DG H8 H 7.906 0.001 1 163 22 22 DG C8 C 137.873 . 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY mixing time 300 ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C 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 34228 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY mixing time 300 ms' >> _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 >>; >>#Assign F1 Assign F2 Position F1 Position F2 Height >>1G00H1 2GuaH1 11.600 11.620 105161 >>1G00H1' 1G00H4' 5.900 5.860 594649 >>1G00H1' 1G00H3' 5.900 5.860 340657 >>1G00H1' 1G00H2' 5.900 5.860 845579 >>1G00H8 1G00H2' 8.000 8.010 512839 >>1G00H8 1G00H1' 8.000 8.000 564810 >>1G00H8 1G00H4' 8.000 8.000 281238 >>1G00H8 1G00H3' 8.000 8.000 518454 >>1G00H8 16GuaH1 8.000 8.010 66980 >>1G00H8 2GuaH8 8.000 8.010 111600 >>2GuaH1 3GuaH1 11.300 11.340 128936 >>2GuaH1 3GuaH1' 11.300 11.340 65878 >>2GuaH1' 2GuaH2'' 6.200 6.240 447401 >>2GuaH1' 2GuaH2' 6.200 6.240 1434940 >>2GuaH1' 2GuaH4' 6.200 6.240 294468 >>2GuaH1' 2GuaH3' 6.200 6.240 135130 >>2GuaH8 1G00H2' 7.700 7.750 1145820 >>2GuaH8 2GuaH2'' 7.700 7.750 1280980 >>2GuaH8 2GuaH2' 7.700 7.750 707872 >>2GuaH8 2GuaH1' 7.700 7.740 215987 >>2GuaH8 1G00H1' 7.700 7.750 358550 >>2GuaH8 1G00H4' 7.700 7.750 313704 >>2GuaH8 1G00H3' 7.700 7.740 503747 >>2GuaH8 2GuaH4' 7.700 7.740 185109 >>2GuaH8 2GuaH3' 7.700 7.740 415800 >>2GuaH8 15GuaH1 7.700 7.750 103474 >>3GuaH1' 3GuaH2'' 6.200 6.170 683603 >>3GuaH1' 3GuaH2' 6.200 6.180 766494 >>3GuaH1' 3GuaH3' 6.200 6.170 169087 >>3GuaH1' 3GuaH4' 6.200 6.170 265844 >>3GuaH8 2GuaH1' 7.700 7.660 284751 >>3GuaH8 3GuaH1' 7.700 7.660 348673 >>3GuaH8 2GuaH2'' 7.700 7.660 1299240 >>3GuaH8 2GuaH2' 7.700 7.660 2003120 >>3GuaH8 3GuaH2' 7.700 7.660 2088330 >>3GuaH8 3GuaH2'' 7.700 7.660 1346260 >>3GuaH8 3GuaH3' 7.700 7.660 361847 >>3GuaH8 2GuaH3' 7.700 7.660 231969 >>3GuaH8 3GuaH4' 7.700 7.660 134919 >>3GuaH8 14GuaH1 7.700 7.660 80600 >>3GuaH8 13AdeH2 7.700 7.660 156094 >>4AdeH1' 4AdeH2* 6.600 6.600 1335640 >>4AdeH1' 4AdeH4' 6.600 6.600 372660 >>4AdeH1' 4AdeH3' 6.600 6.600 136056 >>4AdeH8 4AdeH1' 8.600 8.590 707553 >>4AdeH8 4AdeH2'* 8.600 8.590 2290750 >>4AdeH8 4AdeH4' 8.600 8.590 96715 >>4AdeH8 4AdeH3' 8.600 8.590 219165 >>4AdeH8 3GuaH3' 8.600 8.580 133901 >>4AdeH8 4AdeH4' 8.600 8.580 177876 >>4AdeH8 3GuaH1' 8.600 8.590 64647 >>5ThyH1' 5ThyH2'* 6.600 6.570 957251 >>5ThyH1' 5ThyH4' 6.600 6.570 260577 >>5ThyH1' 5ThyH3' 6.600 6.570 164683 >>5ThyH2'* 5ThyH7* 2.600 2.630 125152 >>5ThyH6 5ThyH1' 7.900 7.870 768749 >>5ThyH6 5ThyH7* 7.900 7.870 2471250 >>5ThyH6 5ThyH2* 7.900 7.870 3507940 >>5ThyH6 5ThyH3' 7.900 7.870 583092 >>5ThyH6 5ThyH4' 7.900 7.870 208264 >>5ThyH6 4AdeH3' 7.900 7.870 168486 >>5ThyH6 4AdeH4' 7.900 7.870 164189 >>5ThyH6 4AdeH2* 7.900 7.870 135952 >>6GuaH1 7GuaH1 11.600 11.560 139330 >>6GuaH1 19CytH5 11.600 11.560 146579 >>6GuaH1' 6GuaH2' 6.100 6.120 358368 >>6GuaH1' 6GuaH2'' 6.100 6.120 543514 >>6GuaH1' 6GuaH4' 6.100 6.120 301992 >>6GuaH1' 6GuaH3' 6.100 6.110 161625 >>6GuaH8 6GuaH1' 8.000 7.960 449033 >>6GuaH8 6GuaH2' 8.000 7.960 1424830 >>6GuaH8 6GuaH2'' 8.000 7.960 718778 >>6GuaH8 5ThyH1' 8.000 7.960 327151 >>6GuaH8 6GuaH4' 8.000 7.960 224162 >>6GuaH8 6GuaH3' 8.000 7.960 539306 >>6GuaH8 2GuaH1 8.000 7.960 92511 >>6GuaH8 1G00H1 8.000 7.970 92158 >>6GuaH8 5ThyH2* 8.000 7.960 258104 >>6GuaH8 7GuaH8 8.000 7.960 119798 >>6GuaH8 5ThyH4' 8.000 7.960 88372 >>7GuaH1 8GuaH1 11.400 11.410 151706 >>7GuaH1' 7GuaH2' 6.000 5.950 376523 >>7GuaH1' 7GuaH2'' 6.000 5.950 493493 >>7GuaH1' 7GuaH4' 6.000 5.960 332984 >>7GuaH1' 7GuaH3' 6.000 5.950 173423 >>7GuaH8 7GuaH1' 7.800 7.770 356770 >>7GuaH8 7GuaH2' 7.800 7.770 1189400 >>7GuaH8 7GuaH2'' 7.800 7.770 763062 >>7GuaH8 6GuaH1' 7.800 7.770 464977 >>7GuaH8 6GuaH2' 7.800 7.770 682291 >>7GuaH8 6GuaH2'' 7.800 7.770 939205 >>7GuaH8 8GuaH8 7.800 7.770 160726 >>7GuaH8 6GuaH8 7.800 7.770 177274 >>7GuaH8 (6Gua/7Gua)H4' 7.800 7.770 215243 >>7GuaH8 7GuaH3' 7.800 7.770 363011 >>7GuaH8 6GuaH3' 7.800 7.770 308203 >>7GuaH8 2GuaH1 7.800 7.770 106617 >>8GuaH1 12CytH5 11.100 11.150 62892 >>8GuaH1' 8GuaH2' 5.900 5.880 273134 >>8GuaH1' 8GuaH2'' 5.900 5.880 596951 >>8GuaH1' 8GuaH4' 5.900 5.880 389327 >>8GuaH1' 8GuaH3' 5.900 5.880 85511 >>8GuaH8 8GuaH2' 7.500 7.490 1362570 >>8GuaH8 8GuaH2'' 7.500 7.490 805722 >>8GuaH8 8GuaH1' 7.500 7.490 280736 >>8GuaH8 7GuaH1' 7.500 7.490 547093 >>8GuaH8 7GuaH2' 7.500 7.490 604355 >>8GuaH8 7GuaH2'' 7.500 7.490 845837 >>8GuaH8 8GuaH4' 7.500 7.490 131619 >>8GuaH8 7GuaH3' 7.500 7.490 251169 >>8GuaH8 8GuaH3' 7.500 7.490 410935 >>8GuaH8 3GuaH1 7.500 7.490 80463 >>8GuaH8 7GuaH4' 7.500 7.490 84039 >>8GuaH8 11AdeH2 7.500 7.490 98776 >>9AdeH1' 9AdeH2'' 6.100 6.080 750210 >>9AdeH1' 9AdeH2' 6.100 6.080 352250 >>9AdeH1' 9AdeH3' 6.100 6.090 206830 >>9AdeH1' 9AdeH4' 6.100 6.080 430380 >>9AdeH1' 10CytH4' 6.100 6.080 216443 >>9AdeH2 9AdeH2'' 7.600 7.580 208545 >>9AdeH2 9AdeH2' 7.600 7.580 148308 >>9AdeH8 8GuaH1' 8.100 8.080 174207 >>9AdeH8 9AdeH1' 8.100 8.080 670321 >>9AdeH8 8GuaH2' 8.100 8.080 234610 >>9AdeH8 8GuaH2'' 8.100 8.080 366117 >>9AdeH8 9AdeH2'' 8.100 8.080 737734 >>9AdeH8 9AdeH2' 8.100 8.080 1301390 >>9AdeH8 (8Gua/9Ade)H4' 8.100 8.080 146364 >>9AdeH8 9AdeH3' 8.100 8.080 554266 >>9AdeH8 10CytH4' 8.100 8.080 110765 >>9AdeH8 8GuaH8 8.100 8.080 84024 >>9AdeH8 8GuaH3' 8.100 8.080 399131 >>10CytH1' 10CytH2'' 5.800 5.840 203963 >>10CytH1' 10CytH2' 5.800 5.840 399794 >>10CytH1' 10CytH3' 5.900 5.850 58030 >>10CytH1' 10CytH4' 5.800 5.850 104496 >>10CytH6 10CytH1' 7.600 7.570 116258 >>10CytH6 10CytH5 7.600 7.570 611274 >>10CytH6 10CytH2'' 7.600 7.570 299318 >>10CytH6 10CytH2' 7.600 7.570 161513 >>10CytH6 9AdeH2'' 7.600 7.580 104584 >>10CytH6 9AdeH2' 7.600 7.570 84704 >>10CytH6 10CytH3' 7.600 7.570 46080 >>10CytH6 10CytH4' 7.600 7.570 115877 >>10CytH6 9AdeH3' 7.600 7.570 97343 >>10CytH6 9AdeH1' 7.600 7.570 62281 >>11AdeH1' 11AdeH2'' 5.800 5.780 775172 >>11AdeH1' 11AdeH2' 5.800 5.780 347163 >>11AdeH1' 11AdeH4' 5.800 5.770 263453 >>11AdeH2 22GuaH1 7.700 7.720 94188 >>11AdeH2 3GuaH1 7.700 7.730 95747 >>11AdeH2 8GuaH1 7.700 7.730 88955 >>11AdeH2 11AdeH2'' 7.700 7.730 97470 >>11AdeH2 12CytH5 7.700 7.730 96209 >>11AdeH2 11AdeH1' 7.700 7.730 189380 >>11AdeH2 9AdeH3' 7.700 7.730 131096 >>11AdeH8 10CytH2'' 7.900 7.860 104717 >>11AdeH8 10CytH2' 7.900 7.860 469716 >>11AdeH8 11AdeH1' 7.900 7.860 627850 >>11AdeH8 11AdeH2' 7.900 7.860 1031560 >>11AdeH8 11AdeH2'' 7.900 7.860 404640 >>11AdeH8 11AdeH4' 7.900 7.860 193193 >>11AdeH8 10CytH3' 7.900 7.860 223774 >>11AdeH8 11AdeH3' 7.900 7.860 321600 >>11AdeH8 14GuaH2' 7.900 7.860 129463 >>12CytH1' 12CytH2'' 5.500 5.510 143952 >>12CytH1' 12CytH2' 5.500 5.510 108095 >>12CytH6 11AdeH2' 7.100 7.090 40589 >>12CytH6 12CytH1' 7.100 7.090 411704 >>12CytH6 12CytH5 7.100 7.090 588852 >>12CytH6 12CytH2' 7.100 7.090 427153 >>12CytH6 12CytH2'' 7.100 7.090 266723 >>12CytH6 12CytH3' 7.100 7.090 225879 >>12CytH6 11AdeH2'' 7.100 7.090 56168 >>12CytH6 11AdeH4' 7.100 7.090 66289 >>13AdeH1' 13AdeH2' 5.800 5.760 253790 >>13AdeH1' 13AdeH2'' 5.800 5.760 375160 >>13AdeH2 3GuaH1 7.800 7.790 93611 >>13AdeH2 22GuaH1 7.800 7.790 74813 >>13AdeH2 3GuaH1' 7.800 7.790 113703 >>13AdeH2 12CytH1' 7.800 7.790 125839 >>13AdeH2 3GuaH3' 7.800 7.780 148648 >>13AdeH2 3GuaH2'' 7.800 7.790 481998 >>13AdeH2 3GuaH2' 7.800 7.790 417011 >>13AdeH2 14GuaH1 7.800 7.790 66748 >>13AdeH8 12CytH2' 7.900 7.880 176718 >>13AdeH8 12CytH2'' 7.900 7.880 107880 >>13AdeH8 12CytH1' 7.900 7.880 124079 >>13AdeH8 13AdeH1' 7.900 7.880 369414 >>13AdeH8 13AdeH2' 7.900 7.880 761773 >>13AdeH8 13AdeH2'' 7.900 7.880 963577 >>13AdeH8 14GuaH1 7.900 7.880 237749 >>13AdeH8 12CytH3' 7.900 7.880 232946 >>14GuaH1 13AdeH1' 11.400 11.400 99964 >>14GuaH1' 14GuaH2'' 6.100 6.050 352578 >>14GuaH1' 14GuaH2' 6.100 6.050 214550 >>14GuaH1' 14GuaH3' 6.000 6.050 472516 >>14GuaH2' 14GuaH1' 3.700 3.700 155370 >>14GuaH8 14GuaH1' 7.200 7.230 2811860 >>14GuaH8 14GuaH2'' 7.200 7.230 305445 >>14GuaH8 14GuaH2' 7.200 7.230 156605 >>14GuaH8 14GuaH3' 7.200 7.240 114824 >>14GuaH8 22GuaH1 7.200 7.230 76058 >>14GuaH8 15GuaH1' 7.200 7.240 134977 >>14GuaH8 13AdeH1' 7.200 7.240 157924 >>15GuaH1 16GuaH1 11.500 11.460 156112 >>15GuaH1' 15GuaH2'' 5.800 5.810 275095 >>15GuaH1' 15GuaH3' 5.800 5.800 125366 >>15GuaH1' 15GuaH2' 5.800 5.810 157416 >>15GuaH8 15GuaH1' 7.300 7.340 3623330 >>15GuaH8 15GuaH2'' 7.300 7.340 388862 >>15GuaH8 15GuaH2' 7.300 7.340 192292 >>15GuaH8 15GuaH3' 7.300 7.340 122987 >>15GuaH8 21GuaH1 7.300 7.340 138832 >>15GuaH8 14GuaH1' 7.300 7.340 121031 >>16GuaH1' 16GuaH2'' 5.900 5.870 538783 >>16GuaH1' 16GuaH2' 5.900 5.870 255291 >>16GuaH1' 16GuaH4' 5.900 5.860 358753 >>16GuaH1' 16GuaH3' 5.900 5.870 137906 >>16GuaH8 16GuaH1' 7.500 7.550 3041020 >>16GuaH8 16GuaH2'' 7.500 7.550 336463 >>16GuaH8 16GuaH2' 7.500 7.550 184249 >>16GuaH8 16GuaH4' 7.500 7.550 280901 >>16GuaH8 16GuaH3' 7.500 7.540 134948 >>16GuaH8 21GuaH1 7.500 7.550 76397 >>16GuaH8 20GuaH1 7.500 7.550 70854 >>16GuaH8 15GuaH8 7.500 7.550 81519 >>17GuaH1' 17GuaH2'a 5.600 5.630 240174 >>17GuaH1' 17GuaH2'b 5.600 5.630 208478 >>17GuaH8 17GuaH1' 7.800 7.760 303772 >>17GuaH8 (17Gua/16Gua)H2'* 7.800 7.770 556473 >>17GuaH8 16GuaH2' 7.800 7.770 922652 >>17GuaH8 17GuaH2'a 7.800 7.770 420252 >>17GuaH8 16GuaH1' 7.800 7.770 89143 >>18AdeH1' 18AdeH2'* 6.000 6.040 587590 >>18AdeH1' 18AdeH3' 6.000 6.050 98121 >>18AdeH2 19CytH5 7.800 7.810 113583 >>18AdeH2 1G00H2' 7.800 7.800 139940 >>18AdeH8 17GuaH2'a 7.900 7.880 542233 >>18AdeH8 (17Gua/18Ade)H2'* 7.900 7.880 1913490 >>18AdeH8 18AdeH1' 7.900 7.870 280217 >>18AdeH8 17GuaH1' 7.900 7.870 156918 >>18AdeH8 18AdeH3' 7.900 7.870 310968 >>19CytH1' 19CytH2'a 5.700 5.690 143249 >>19CytH1' 19CytH2'b 5.700 5.680 271686 >>19CytH1' 19CytH3' 5.700 5.690 88450 >>19CytH6 19CytH2'a 7.300 7.300 363002 >>19CytH6 19CytH2'b 7.300 7.300 237651 >>19CytH6 19CytH5 7.300 7.300 810702 >>19CytH6 19CytH1' 7.300 7.300 84344 >>19CytH6 19CytH3' 7.300 7.300 107102 >>20GuaH1 21GuaH1 11.600 11.610 173871 >>20GuaH1 18AdeH1' 11.600 11.600 98056 >>20GuaH1 19CytH5 11.600 11.610 62383 >>20GuaH1 16GuaH1' 11.600 11.600 63649 >>20GuaH1' 20GuaH2' 5.600 5.610 124374 >>20GuaH8 19CytH2'a 8.200 8.170 171716 >>20GuaH8 19CytH2'b 8.200 8.170 343666 >>20GuaH8 20GuaH1' 8.200 8.170 377820 >>20GuaH8 20GuaH2' 8.200 8.170 2714060 >>20GuaH8 6GuaH1 8.200 8.170 104733 >>20GuaH8 19CytH1' 8.200 8.170 95253 >>20GuaH8 7GuaH1 8.200 8.170 76527 >>20GuaH8 19CytH6 8.200 8.170 96344 >>20GuaH8 21GuaH8 8.200 8.170 102899 >>20GuaH8 19CytH3' 8.200 8.170 84103 >>21GuaH1' 21GuaH2' 6.000 6.040 478573 >>21GuaH1' 21GuaH2'' 6.000 6.040 853750 >>21GuaH1' 21GuaH4' 6.000 6.040 630346 >>21GuaH1' 21GuaH3' 6.000 6.040 167970 >>21GuaH8 20GuaH2' 7.900 7.940 182201 >>21GuaH8 21GuaH2'' 7.900 7.940 547796 >>21GuaH8 21GuaH2' 7.900 7.940 1088450 >>21GuaH8 20GuaH1' 7.900 7.940 1567250 >>21GuaH8 21GuaH1' 7.900 7.940 364130 >>21GuaH8 21GuaH4' 7.900 7.940 368375 >>21GuaH8 21GuaH3' 7.900 7.940 340037 >>21GuaH8 7GuaH1 7.900 7.940 125848 >>21GuaH8 8GuaH1 7.900 7.940 59507 >>21GuaH8 19CytH1' 7.900 7.940 89364 >>22GuaH1 12CytH1' 11.500 11.510 87718 >>22GuaH1' 22GuaH2'' 6.300 6.330 760849 >>22GuaH1' 22GuaH2' 6.300 6.330 430902 >>22GuaH1' 22GuaH4' 6.300 6.330 348907 >>22GuaH1' 22GuaH3' 6.300 6.330 195743 >>22GuaH8 21GuaH1' 7.900 7.900 413302 >>22GuaH8 22GuaH1' 7.900 7.910 385092 >>22GuaH8 21GuaH2' 7.900 7.900 855305 >>22GuaH8 21GuaH2'' 7.900 7.910 980792 >>22GuaH8 22GuaH2'' 7.900 7.910 949460 >>22GuaH8 22GuaH2' 7.900 7.910 1538500 >>22GuaH8 22GuaH4' 7.900 7.910 147284 >>22GuaH8 22GuaH3' 7.900 7.910 410566 >>22GuaH8 21GuaH4' 7.900 7.910 112399 >>22GuaH8 21GuaH3' 7.900 7.910 334350 >>22GuaH8 8GuaH1 7.900 7.910 89445 >>; >> >> 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 . . 9615.385 Hz . . . 2813.52 . . 34228 1 >> 2 . . C 13 H . . 9615.388 Hz . . . 2813.52 . . 34228 1 >> >> stop_ >> >>save_ >> ; save_