data_27053 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift assignments of a 22mer G-quadruplex formed within the KRAS proto-oncogene promoter region ; _BMRB_accession_number 27053 _BMRB_flat_file_name bmr27053.str _Entry_type original _Submission_date 2017-03-23 _Accession_date 2017-03-23 _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 Salgado Gilmar . . 2 Marquevielle Julien . . 3 Kerkour Abdelaziz . . 4 Mergny Jean-Louis . . 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" 218 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-14 update BMRB 'update entry citation' 2017-03-31 original author 'original release' stop_ _Original_release_date 2017-03-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; High-resolution 3D NMR structure of the KRAS proto-oncogene promoter reveals key features of a G-quadruplex involved in transcriptional regulation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28330874 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kerkour Abdelaziz . . 2 Marquevielle Julien . . 3 Ivashchenko Stefaniia . . 4 Yatsunyk Liliya A. . 5 Mergny Jean-Louis L. . 6 Salgado Gilmar F. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 292 _Journal_issue 19 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8082 _Page_last 8091 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KRAS oncogene promoter region' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'G4 within promoter region' $KRAS22RT stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KRAS22RT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common KRAS22RT _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; AGGGCGGTGTGGGAATAGGG AA ; loop_ _Residue_seq_code _Residue_label 1 DA 2 DG 3 DG 4 DG 5 DC 6 DG 7 DG 8 DT 9 DG 10 DT 11 DG 12 DG 13 DG 14 DA 15 DA 16 DT 17 DA 18 DG 19 DG 20 DG 21 DA 22 DA 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 $KRAS22RT Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $KRAS22RT 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_KRAS22RT _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KRAS22RT 2.5 mM 'natural abundance' KCl 90 mM 'natural abundance' KPi 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_KRAS22RT 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' 110 . mM pH 6.65 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_KRAS22RT_293K _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 na indirect . . . 1.000000000 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_KRAS22RT_chemicalshifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_KRAS22RT stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $KRAS22RT_293K _Mol_system_component_name 'G4 within promoter region' _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 DA H1' H 5.823 0.003 1 2 1 1 DA H2' H 2.360 0.002 2 3 1 1 DA H2'' H 2.500 0.005 2 4 1 1 DA H3' H 4.717 0.001 1 5 1 1 DA H4' H 4.033 0.006 1 6 1 1 DA H5' H 3.550 0.001 1 7 1 1 DA H8 H 7.792 0.002 1 8 2 2 DG H1 H 11.598 0.003 1 9 2 2 DG H1' H 5.924 0.002 1 10 2 2 DG H2' H 2.637 0.007 2 11 2 2 DG H2'' H 2.870 0.003 2 12 2 2 DG H3' H 4.919 0.006 1 13 2 2 DG H4' H 4.343 0.005 1 14 2 2 DG H5' H 4.016 0.005 1 15 2 2 DG H8 H 7.916 0.004 1 16 2 2 DG H21 H 9.383 0.000 1 17 2 2 DG H22 H 6.545 0.000 1 18 3 3 DG H1 H 11.079 0.005 1 19 3 3 DG H1' H 5.991 0.002 1 20 3 3 DG H2' H 2.383 0.001 2 21 3 3 DG H2'' H 2.757 0.002 2 22 3 3 DG H3' H 4.820 0.000 1 23 3 3 DG H4' H 4.420 0.000 1 24 3 3 DG H5' H 4.093 0.005 2 25 3 3 DG H5'' H 4.191 0.006 2 26 3 3 DG H8 H 7.479 0.003 1 27 3 3 DG H21 H 9.399 0.003 1 28 3 3 DG H22 H 6.547 0.003 1 29 4 4 DG H1 H 11.142 0.003 1 30 4 4 DG H1' H 6.185 0.005 1 31 4 4 DG H2' H 2.588 0.007 2 32 4 4 DG H2'' H 2.688 0.004 2 33 4 4 DG H3' H 5.021 0.004 1 34 4 4 DG H4' H 4.514 0.004 1 35 4 4 DG H5' H 4.203 0.008 2 36 4 4 DG H5'' H 4.269 0.009 2 37 4 4 DG H8 H 7.582 0.003 1 38 4 4 DG H21 H 8.852 0.000 1 39 4 4 DG H22 H 6.599 0.000 1 40 5 5 DC H1' H 6.382 0.003 1 41 5 5 DC H2' H 2.301 0.002 2 42 5 5 DC H2'' H 2.633 0.004 2 43 5 5 DC H3' H 4.982 0.002 1 44 5 5 DC H4' H 4.523 0.002 1 45 5 5 DC H5 H 6.084 0.000 1 46 5 5 DC H5' H 4.172 0.000 2 47 5 5 DC H5'' H 4.278 0.002 2 48 5 5 DC H6 H 7.911 0.002 1 49 6 6 DG H1 H 11.790 0.003 1 50 6 6 DG H1' H 6.091 0.003 1 51 6 6 DG H2' H 2.300 0.002 2 52 6 6 DG H2'' H 2.848 0.004 2 53 6 6 DG H3' H 5.089 0.003 1 54 6 6 DG H4' H 4.373 0.007 1 55 6 6 DG H5' H 4.129 0.004 2 56 6 6 DG H5'' H 4.225 0.003 2 57 6 6 DG H8 H 7.958 0.003 1 58 6 6 DG H21 H 6.325 0.000 1 59 6 6 DG H22 H 9.405 0.000 1 60 7 7 DG H1 H 11.212 0.004 1 61 7 7 DG H1' H 6.175 0.006 1 62 7 7 DG H2' H 2.598 0.004 2 63 7 7 DG H2'' H 2.752 0.001 2 64 7 7 DG H3' H 5.073 0.002 1 65 7 7 DG H4' H 4.527 0.004 1 66 7 7 DG H5' H 4.215 0.000 2 67 7 7 DG H5'' H 4.340 0.000 2 68 7 7 DG H8 H 7.898 0.005 1 69 7 7 DG H21 H 9.212 0.000 1 70 7 7 DG H22 H 6.766 0.000 1 71 8 8 DT H1' H 5.649 0.002 1 72 8 8 DT H2' H 2.064 0.009 2 73 8 8 DT H2'' H 2.093 0.010 2 74 8 8 DT H3' H 4.522 0.003 1 75 8 8 DT H4' H 4.312 0.005 1 76 8 8 DT H5' H 4.228 0.009 2 77 8 8 DT H5'' H 3.990 0.003 2 78 8 8 DT H6 H 7.316 0.004 1 79 8 8 DT H71 H 1.666 0.001 1 80 8 8 DT H72 H 1.666 0.001 1 81 8 8 DT H73 H 1.666 0.001 1 82 9 9 DG H1 H 11.122 0.005 1 83 9 9 DG H1' H 6.364 0.002 1 84 9 9 DG H2' H 2.359 0.000 2 85 9 9 DG H2'' H 2.963 0.002 2 86 9 9 DG H3' H 4.904 0.002 1 87 9 9 DG H4' H 4.553 0.013 1 88 9 9 DG H5' H 4.119 0.001 2 89 9 9 DG H5'' H 4.317 0.004 2 90 9 9 DG H8 H 7.565 0.003 1 91 9 9 DG H21 H 8.616 0.000 1 92 9 9 DG H22 H 7.389 0.000 1 93 10 10 DT H1' H 6.453 0.002 1 94 10 10 DT H2' H 2.427 0.007 2 95 10 10 DT H2'' H 2.538 0.006 2 96 10 10 DT H3' H 5.082 0.004 1 97 10 10 DT H4' H 4.481 0.004 1 98 10 10 DT H5' H 4.195 0.001 2 99 10 10 DT H5'' H 4.345 0.010 2 100 10 10 DT H6 H 7.877 0.003 1 101 10 10 DT H71 H 1.873 0.003 1 102 10 10 DT H72 H 1.873 0.003 1 103 10 10 DT H73 H 1.873 0.003 1 104 11 11 DG H1 H 11.827 0.003 1 105 11 11 DG H1' H 6.069 0.003 1 106 11 11 DG H2' H 2.511 0.002 2 107 11 11 DG H2'' H 2.890 0.005 2 108 11 11 DG H3' H 5.019 0.004 1 109 11 11 DG H4' H 4.375 0.008 1 110 11 11 DG H5' H 4.234 0.006 2 111 11 11 DG H5'' H 4.191 0.001 2 112 11 11 DG H8 H 8.033 0.003 1 113 11 11 DG H21 H 9.020 0.000 1 114 11 11 DG H22 H 6.927 0.000 1 115 12 12 DG H1 H 11.363 0.003 1 116 12 12 DG H1' H 5.917 0.006 1 117 12 12 DG H2' H 2.519 0.007 2 118 12 12 DG H2'' H 2.875 0.003 2 119 12 12 DG H3' H 5.017 0.001 1 120 12 12 DG H4' H 4.766 0.002 1 121 12 12 DG H5' H 4.365 0.006 2 122 12 12 DG H5'' H 4.311 0.002 2 123 12 12 DG H8 H 7.845 0.006 1 124 12 12 DG H21 H 9.206 0.000 1 125 12 12 DG H22 H 6.333 0.000 1 126 13 13 DG H1 H 11.106 0.004 1 127 13 13 DG H1' H 6.216 0.001 1 128 13 13 DG H2' H 2.336 0.001 2 129 13 13 DG H2'' H 2.382 0.006 2 130 13 13 DG H3' H 4.612 0.003 1 131 13 13 DG H4' H 3.781 0.003 1 132 13 13 DG H5' H 3.138 0.002 2 133 13 13 DG H5'' H 2.862 0.005 2 134 13 13 DG H8 H 7.606 0.002 1 135 13 13 DG H21 H 8.716 0.000 1 136 13 13 DG H22 H 6.866 0.000 1 137 14 14 DA H1' H 6.160 0.002 1 138 14 14 DA H2' H 2.610 0.004 2 139 14 14 DA H2'' H 2.713 0.009 2 140 14 14 DA H3' H 4.795 0.004 1 141 14 14 DA H4' H 4.262 0.007 1 142 14 14 DA H5' H 4.032 0.003 2 143 14 14 DA H5'' H 3.917 0.004 2 144 14 14 DA H8 H 8.157 0.001 1 145 15 15 DA H1' H 6.335 0.002 1 146 15 15 DA H2' H 2.713 0.003 2 147 15 15 DA H2'' H 2.869 0.006 2 148 15 15 DA H3' H 4.990 0.004 1 149 15 15 DA H4' H 4.425 0.005 1 150 15 15 DA H5' H 4.193 0.001 2 151 15 15 DA H5'' H 4.016 0.004 2 152 15 15 DA H8 H 8.352 0.004 1 153 16 16 DT H1' H 5.945 0.006 1 154 16 16 DT H2' H 1.544 0.001 2 155 16 16 DT H2'' H 2.017 0.002 2 156 16 16 DT H3' H 4.983 0.007 1 157 16 16 DT H4' H 4.679 0.000 1 158 16 16 DT H5' H 4.171 0.006 2 159 16 16 DT H5'' H 4.012 0.002 2 160 16 16 DT H6 H 7.433 0.002 1 161 16 16 DT H71 H 1.797 0.002 1 162 16 16 DT H72 H 1.797 0.002 1 163 16 16 DT H73 H 1.797 0.002 1 164 17 17 DA H1' H 6.131 0.003 1 165 17 17 DA H2' H 2.679 0.012 1 166 17 17 DA H3' H 4.977 0.001 1 167 17 17 DA H4' H 4.131 0.004 1 168 17 17 DA H5' H 3.986 0.006 2 169 17 17 DA H5'' H 3.823 0.004 2 170 17 17 DA H8 H 7.936 0.002 1 171 18 18 DG H1 H 11.349 0.006 1 172 18 18 DG H1' H 5.985 0.002 1 173 18 18 DG H2' H 2.613 0.008 2 174 18 18 DG H2'' H 2.855 0.003 2 175 18 18 DG H3' H 4.946 0.004 1 176 18 18 DG H4' H 4.391 0.008 1 177 18 18 DG H5' H 4.124 0.002 1 178 18 18 DG H8 H 8.065 0.002 1 179 18 18 DG H21 H 8.878 0.000 1 180 18 18 DG H22 H 5.938 0.000 1 181 19 19 DG H1 H 11.212 0.004 1 182 19 19 DG H1' H 5.964 0.005 1 183 19 19 DG H2' H 2.656 0.003 2 184 19 19 DG H2'' H 2.873 0.000 2 185 19 19 DG H3' H 4.979 0.003 1 186 19 19 DG H4' H 4.168 0.001 1 187 19 19 DG H5' H 4.335 0.018 2 188 19 19 DG H5'' H 4.181 0.003 2 189 19 19 DG H8 H 7.835 0.006 1 190 19 19 DG H21 H 8.891 0.000 1 191 19 19 DG H22 H 6.540 0.000 1 192 20 20 DG H1 H 10.684 0.005 1 193 20 20 DG H1' H 5.906 0.010 1 194 20 20 DG H2' H 2.381 0.004 2 195 20 20 DG H2'' H 2.655 0.005 2 196 20 20 DG H3' H 4.841 0.002 1 197 20 20 DG H4' H 4.391 0.004 1 198 20 20 DG H5' H 4.189 0.003 2 199 20 20 DG H5'' H 4.026 0.006 2 200 20 20 DG H8 H 7.504 0.005 1 201 20 20 DG H21 H 8.301 0.000 1 202 20 20 DG H22 H 6.593 0.000 1 203 21 21 DA H1' H 5.810 0.003 1 204 21 21 DA H2' H 2.237 0.000 2 205 21 21 DA H2'' H 2.392 0.005 2 206 21 21 DA H3' H 4.716 0.002 1 207 21 21 DA H4' H 4.192 0.001 1 208 21 21 DA H5' H 4.029 0.002 1 209 21 21 DA H8 H 7.675 0.003 1 210 22 22 DA H1' H 5.908 0.002 1 211 22 22 DA H2 H 7.361 0.000 1 212 22 22 DA H2' H 2.188 0.004 2 213 22 22 DA H2'' H 2.297 0.003 2 214 22 22 DA H3' H 4.726 0.009 1 215 22 22 DA H4' H 4.440 0.007 1 216 22 22 DA H5' H 3.934 0.003 2 217 22 22 DA H5'' H 4.025 0.000 2 218 22 22 DA H8 H 7.816 0.003 1 stop_ save_ save_KRAS22RT_293K_list _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H H stop_ _Sample_label $sample_KRAS22RT _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_KRAS22RT_293K_list >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode KRAS22RT_293K_list >> _Spectral_peak_list.Entry_ID 27053 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_KRAS22RT >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> A1H1'-H8 5.822 7.794 >> A1H1'-G2H8 5.819 7.915 >> A1H2"-H1' 2.500 5.823 >> A1H2"-H5'/5" 2.510 3.542 >> A1H2"-H8 2.500 7.788 >> A1H2"-G18H1 2.506 11.349 >> A1H2'-H1' 2.358 5.823 >> A1H2'-H2" 2.363 2.493 >> A1H2'-H5'/5" 2.363 3.549 >> A1H2'-H8 2.359 7.793 >> A1H2'-G18H1 2.359 11.348 >> A1H3'-H1' 4.718 5.828 >> A1H3'-H8 4.716 7.794 >> A1H4'-H8 4.027 7.791 >> A1H5'/5"-H4' 3.549 4.039 >> A1H5'/5"-H8 3.550 7.792 >> G2H1'-H8 5.921 7.917 >> G2H1'-G3H8 5.927 7.477 >> G2H2"-H3' 2.871 4.920 >> G2H2"-H8 2.866 7.912 >> G2H2"-G3H8 2.872 7.479 >> G2H2'-H3' 2.639 4.916 >> G2H2'-H4' 2.623 4.346 >> G2H2'-H5'/5" 2.645 4.024 >> G2H2'-H8 2.637 7.917 >> G2H2'-G3H8 2.639 7.478 >> G2H2'-G7H1 2.646 11.204 >> G2H2'-G12H1 2.634 11.361 >> G2H21-H1 9.383 11.598 >> G2H22-H1 6.545 11.599 >> G2H3'-H1' 4.917 5.923 >> G2H3'-H8 4.932 7.916 >> G2H3'-G3H8 4.919 7.477 >> G2H4'-H3' 4.349 4.915 >> G2H4'-H8 4.336 7.917 >> G2H5'/5"-H3' 4.016 4.913 >> G2H5'/5"-H4' 4.011 4.342 >> G2H5'/5"-H8 4.013 7.917 >> G2H8-G18H1 7.923 11.350 >> G2H8-G19H1 7.909 11.215 >> G3H1-G2H1 11.075 11.598 >> G3H1-G2H1 11.075 11.598 >> G3H1-G6H1 11.083 11.791 >> G3H1'-H8 5.993 7.476 >> G3H1'-G4H8 5.993 7.583 >> G3H2"-H1' 2.753 5.990 >> G3H2"-H8 2.758 7.478 >> G3H2"-G4H1 2.758 11.141 >> G3H2"-G4H8 2.756 7.584 >> G3H2'-H1' 2.383 5.990 >> G3H2'-H2" 2.384 2.760 >> G3H2'-H8 2.382 7.479 >> G3H2'-G4H8 2.387 7.585 >> G3H21-H1 9.396 11.075 >> G3H22-H1 6.544 11.076 >> G3H22-H21 6.550 9.402 >> G3H3'-H1' 4.819 5.991 >> G3H3'-H8 4.820 7.485 >> G3H3'-G4H8 4.820 7.583 >> G3H4'-H8 4.421 7.482 >> G3H5"-H1' 4.198 5.990 >> G3H5"-H4' 4.191 4.420 >> G3H5"-H8 4.184 7.474 >> G3H5'-H1' 4.098 5.987 >> G3H5'-H4' 4.086 4.420 >> G3H5'-H8 4.094 7.475 >> G3H8-G19H1 7.482 11.210 >> G3H8-G20H1 7.480 10.685 >> G4H1'-H8 6.175 7.584 >> G4H2"-H1' 2.686 6.189 >> G4H2"-H3' 2.685 5.019 >> G4H2"-H8 2.693 7.584 >> G4H2'-H1 2.599 11.142 >> G4H2'-H1' 2.588 6.179 >> G4H2'-H3' 2.579 5.019 >> G4H2'-H8 2.587 7.576 >> G4H21-H1 8.852 11.142 >> G4H22-H1 6.599 11.148 >> G4H3'-H1' 5.029 6.190 >> G4H3'-H8 5.024 7.582 >> G4H4'-H1' 4.518 6.188 >> G4H4'-H3' 4.509 5.018 >> G4H4'-H8 4.515 7.581 >> G4H5"-G3H1' 4.275 5.991 >> G4H5"-H1' 4.261 6.189 >> G4H5"-H3' 4.261 5.018 >> G4H5"-H8 4.280 7.581 >> G4H5'-H1' 4.199 6.183 >> G4H5'-H3' 4.196 5.016 >> G4H5'-H8 4.214 7.588 >> G4H8-G20H1 7.583 10.684 >> C5H1'-H6 6.375 7.913 >> C5H2"-H1' 2.630 6.383 >> C5H2"-H3' 2.640 4.980 >> C5H2"-G6H5' 2.634 4.127 >> C5H2'-H1' 2.305 6.383 >> C5H2'-H2" 2.300 2.629 >> C5H2'-H3' 2.300 4.984 >> C5H2'-H5" 2.300 4.281 >> C5H2'-H6 2.302 7.906 >> C5H3'-H1' 4.981 6.385 >> C5H3'-H6 4.981 7.912 >> C5H4'-H1' 4.522 6.382 >> C5H4'-H3' 4.521 4.986 >> C5H4'-H6 4.525 7.910 >> C5H5-H6 6.084 7.912 >> C5H5"-H1' 4.275 6.384 >> C5H5"-H6 4.277 7.912 >> C5H5'-H1' 4.171 6.383 >> C5H5'-H6 4.172 7.911 >> G6H1'-H8 6.093 7.959 >> G6H2"-G3H1 2.850 11.080 >> G6H2"-H1' 2.852 6.087 >> G6H2"-H3' 2.849 5.090 >> G6H2"-H5" 2.853 4.223 >> G6H2"-H8 2.840 7.958 >> G6H2'-G3H1 2.299 11.077 >> G6H2'-H1' 2.304 6.087 >> G6H2'-H2" 2.300 2.845 >> G6H2'-H3' 2.300 5.090 >> G6H2'-H4' 2.303 4.363 >> G6H2'-H5" 2.301 4.222 >> G6H2'-H8 2.296 7.958 >> G6H2'-T8H3' 2.299 4.518 >> G6H21-H1 6.325 11.785 >> G6H22-H1 9.405 11.788 >> G6H3'-H1' 5.087 6.092 >> G6H3'-H8 5.093 7.962 >> G6H4'-H1' 4.370 6.092 >> G6H4'-H8 4.379 7.957 >> G6H5"-H1' 4.230 6.091 >> G6H5"-H3' 4.223 5.083 >> G6H5"-H8 4.228 7.958 >> G6H5'-H1' 4.123 6.095 >> G6H5'-H3' 4.132 5.091 >> G6H5'-H4' 4.133 4.379 >> G6H5'-H8 4.128 7.959 >> G6H8-G2H1 7.956 11.597 >> G6H8-G11H1 7.952 11.826 >> G7H1-G6H1 11.215 11.791 >> G7H1-G11H1 11.210 11.829 >> G7H1'-H8 6.186 7.901 >> G7H2"-H1' 2.750 6.171 >> G7H2"-H3' 2.752 5.075 >> G7H2"-H8 2.754 7.899 >> G7H2"-G9H8 2.758 7.559 >> G7H2'-H1' 2.598 6.171 >> G7H2'-H2" 2.593 2.753 >> G7H2'-H3' 2.598 5.075 >> G7H2'-H8 2.603 7.901 >> G7H2'-G9H8 2.598 7.558 >> G7H21-H1 9.212 11.209 >> G7H22-H1 6.766 11.212 >> G7H3'-H1' 5.069 6.172 >> G7H3'-H8 5.073 7.895 >> G7H4'-H1' 4.531 6.174 >> G7H4'-H8 4.523 7.898 >> G7H5"-H8 4.340 7.891 >> G7H5'-H8 4.215 7.892 >> G7H8-G3H1 7.907 11.076 >> T8H1'-G4H1 5.649 11.141 >> T8H1'-H6 5.651 7.314 >> T8H1'-G9H8 5.652 7.564 >> T8H2"-G4H1 2.088 11.145 >> T8H2"-H1' 2.097 5.648 >> T8H2"-H3' 2.097 4.521 >> T8H2"-H4' 2.111 4.308 >> T8H2"-H6 2.080 7.314 >> T8H2'-H1' 2.068 5.647 >> T8H2'-H3' 2.066 4.523 >> T8H2'-H4' 2.058 4.308 >> T8H2'-H5" 2.054 3.990 >> T8H2'-H6 2.080 7.314 >> T8H3'-H1' 4.523 5.648 >> T8H3'-H6 4.526 7.313 >> T8H4'-H1' 4.313 5.648 >> T8H4'-H6 4.321 7.315 >> T8H5"-H1' 3.993 5.652 >> T8H5"-H5' 3.989 4.239 >> T8H5"-H6 3.991 7.315 >> T8H5"-G9H8 3.985 7.564 >> T8H5'-H1' 4.233 5.647 >> T8H5'-H6 4.227 7.313 >> T8H5'-G9H8 4.214 7.570 >> T8H6-G9H1 7.328 11.131 >> T8H7-G4H1 1.668 11.141 >> T8H7-G4H1' 1.666 6.190 >> T8H7-G4H3' 1.665 5.023 >> T8H7-G4H8 1.666 7.580 >> T8H7-H1' 1.665 5.649 >> T8H7-H2" 1.667 2.086 >> T8H7-H2' 1.663 2.057 >> T8H7-H6 1.665 7.314 >> G9H1'-H8 6.365 7.565 >> G9H2"-H1' 2.963 6.364 >> G9H2"-H3' 2.965 4.902 >> G9H2"-H8 2.960 7.562 >> G9H2'-H1' 2.359 6.363 >> G9H2'-H2" 2.359 2.960 >> G9H2'-H3' 2.359 4.903 >> G9H2'-H8 2.359 7.564 >> G9H21-H1 8.616 11.123 >> G9H22-H1 7.389 11.119 >> G9H3'-H1' 4.905 6.362 >> G9H3'-H8 4.906 7.561 >> G9H4'-H1' 4.566 6.365 >> G9H4'-H8 4.541 7.564 >> G9H5"-H1' 4.321 6.364 >> G9H5"-H8 4.312 7.565 >> G9H5'-H1' 4.120 6.362 >> G9H5'-H8 4.117 7.564 >> G9H8-G4H1 7.571 11.135 >> T10H1'-H6 6.455 7.879 >> T10H2"-H1' 2.532 6.454 >> T10H2"-H3' 2.548 5.082 >> T10H2"-H6 2.540 7.871 >> T10H2'-H1' 2.432 6.454 >> T10H2'-H2" 2.432 2.533 >> T10H2'-H3' 2.426 5.083 >> T10H2'-H5" 2.413 4.330 >> T10H2'-H6 2.427 7.880 >> T10H3'-G9H1' 5.087 6.367 >> T10H3'-G9H8 5.073 7.562 >> T10H3'-H1' 5.083 6.453 >> T10H3'-H6 5.082 7.877 >> T10H4'-H1' 4.478 6.454 >> T10H4'-H3' 4.487 5.085 >> T10H4'-H6 4.478 7.879 >> T10H5"-H1' 4.344 6.455 >> T10H5"-H3' 4.348 5.082 >> T10H5"-H6 4.358 7.877 >> T10H5'-H1' 4.194 6.453 >> T10H5'-H3' 4.197 5.084 >> T10H5'-H6 4.194 7.877 >> T10H7-H1' 1.878 6.447 >> T10H7-H2" 1.871 2.539 >> T10H7-H2' 1.872 2.433 >> T10H7-H6 1.870 7.879 >> G11H1'-H8 6.071 8.031 >> G11H1'-G12H8 6.069 7.847 >> G11H2"-H1' 2.881 6.069 >> G11H2"-H3' 2.891 5.013 >> G11H2"-H8 2.895 8.033 >> G11H2'-H1' 2.512 6.067 >> G11H2'-H2" 2.511 2.892 >> G11H2'-H3' 2.509 5.020 >> G11H2'-H4' 2.509 4.383 >> G11H2'-H8 2.514 8.032 >> G11H21-H1 9.020 11.829 >> G11H22-H1 6.927 11.828 >> G11H3'-H1' 5.019 6.065 >> G11H3'-H8 5.026 8.030 >> G11H4'-H1' 4.371 6.067 >> G11H4'-H3' 4.384 5.017 >> G11H4'-H8 4.374 8.033 >> G11H5"-H1' 4.191 6.073 >> G11H5"-H8 4.192 8.028 >> G11H5'-H1' 4.240 6.072 >> G11H5'-H4' 4.225 4.362 >> G11H5'-H8 4.237 8.034 >> G11H8-G6H1 8.034 11.795 >> G11H8-G7H1 8.038 11.219 >> G12H1-G11H1 11.360 11.827 >> G12H1'-H8 5.931 7.832 >> G12H1'-H8 5.916 7.851 >> G12H1'-G13H8 5.913 7.606 >> G12H2"-G7H1 2.876 11.210 >> G12H2"-G11H1 2.880 11.834 >> G12H2"-H1' 2.871 5.924 >> G12H2"-H8 2.873 7.839 >> G12H2'-G7H1 2.516 11.216 >> G12H2'-G9H1 2.517 11.119 >> G12H2'-H1' 2.516 5.913 >> G12H2'-H3' 2.535 5.017 >> G12H2'-H5" 2.517 4.314 >> G12H2'-H8 2.513 7.846 >> G12H2'-G13H4' 2.510 3.782 >> G12H2'-G13H5' 2.515 3.137 >> G12H2'-G13H8 2.514 7.605 >> G12H21-H1 9.206 11.359 >> G12H22-H1 6.333 11.363 >> G12H3'-H8 5.016 7.846 >> G12H4'-H1' 4.767 5.916 >> G12H4'-H8 4.763 7.848 >> G12H4'-G13H8 4.769 7.609 >> G12H5"-H1' 4.310 5.918 >> G12H5"-H8 4.308 7.851 >> G12H5'-H1' 4.371 5.911 >> G12H8-G7H1 7.845 11.212 >> G12H8-G11H1 7.843 11.823 >> G13H1-G12H1 11.100 11.365 >> G13H1'-H8 6.213 7.602 >> G13H2"-H1 2.371 11.110 >> G13H2"-H1' 2.387 6.217 >> G13H2"-H4' 2.385 3.779 >> G13H2"-H5' 2.386 3.135 >> G13H2"-H8 2.383 7.605 >> G13H2'-H1' 2.335 6.217 >> G13H2'-H4' 2.335 3.781 >> G13H2'-H5' 2.336 3.136 >> G13H2'-H8 2.337 7.607 >> G13H21-H1 8.716 11.104 >> G13H22-H1 6.866 11.109 >> G13H3'-H1' 4.609 6.217 >> G13H3'-H8 4.615 7.607 >> G13H3'-A14H8 4.613 8.157 >> G13H4'-H1' 3.783 6.217 >> G13H4'-H8 3.786 7.605 >> G13H4'-A14H8 3.782 8.156 >> G13H5"-G12H1 2.862 11.365 >> G13H5"-G12H5' 2.855 4.359 >> G13H5"-H1' 2.858 6.216 >> G13H5"-H4' 2.864 3.781 >> G13H5"-H5' 2.864 3.136 >> G13H5"-H8 2.870 7.605 >> G13H5'-G12H1' 3.138 5.911 >> G13H5'-H1' 3.138 6.216 >> G13H5'-H4' 3.139 3.781 >> G13H5'-H8 3.139 7.605 >> G13H5'-A14H8 3.141 8.156 >> G13H8-G9H1 7.601 11.119 >> G13H8-G12H8 7.610 7.852 >> A14H1'-H8 6.161 8.157 >> A14H1'-A15H8 6.157 8.354 >> A14H2"-H1' 2.716 6.160 >> A14H2"-H4' 2.708 4.261 >> A14H2"-H8 2.711 8.157 >> A14H2"-A15H2" 2.710 2.863 >> A14H2"-A15H4' 2.730 4.419 >> A14H2'-G13H4' 2.610 3.778 >> A14H2'-H1' 2.614 6.158 >> A14H2'-H2" 2.616 2.703 >> A14H2'-H5" 2.605 3.914 >> A14H2'-H8 2.609 8.158 >> A14H2'-A15H8 2.607 8.354 >> A14H3'-H1' 4.789 6.163 >> A14H3'-H8 4.798 8.157 >> A14H3'-A15H8 4.797 8.356 >> A14H4'-H1' 4.252 6.163 >> A14H4'-H8 4.264 8.159 >> A14H5"-H1' 3.919 6.157 >> A14H5"-H4' 3.918 4.272 >> A14H5"-H5' 3.923 4.029 >> A14H5"-H8 3.913 8.157 >> A14H5'-H1' 4.031 6.160 >> A14H5'-H8 4.036 8.159 >> A15H1'-G11H1 6.335 11.823 >> A15H1'-H8 6.336 8.354 >> A15H1'-T16H6 6.332 7.435 >> A15H2"-A14H8 2.862 8.157 >> A15H2"-H1' 2.869 6.334 >> A15H2"-H3' 2.869 4.995 >> A15H2"-H8 2.869 8.354 >> A15H2"-T16H5' 2.880 4.176 >> A15H2'-H1' 2.709 6.335 >> A15H2'-H8 2.714 8.354 >> A15H2'-T16H6 2.715 7.432 >> A15H3'-H1' 4.990 6.335 >> A15H3'-H8 4.992 8.354 >> A15H4'-H1' 4.427 6.334 >> A15H4'-H3' 4.432 4.984 >> A15H4'-H8 4.420 8.353 >> A15H5"-H1' 4.020 6.337 >> A15H5"-H8 4.013 8.346 >> A15H5'-H1' 4.192 6.336 >> A15H5'-H8 4.194 8.354 >> T16H1'-H6 5.952 7.431 >> T16H2"-H1' 2.018 5.949 >> T16H2"-H6 2.016 7.433 >> T16H2"-A17H5" 2.017 3.826 >> T16H2"-A17H8 2.019 7.936 >> T16H2'-H1' 1.545 5.948 >> T16H2'-H2" 1.545 2.015 >> T16H2'-H6 1.545 7.433 >> T16H2'-A17H5" 1.545 3.822 >> T16H2'-A17H8 1.542 7.939 >> T16H3'-H1' 4.976 5.944 >> T16H3'-H6 4.989 7.432 >> T16H4'-H6 4.679 7.436 >> T16H5"-H1' 4.009 5.938 >> T16H5"-H5' 4.013 4.172 >> T16H5"-H6 4.013 7.432 >> T16H5'-H1' 4.176 5.936 >> T16H5'-H6 4.161 7.435 >> T16H7-A15H1' 1.799 6.332 >> T16H7-A15H8 1.795 8.344 >> T16H7-H6 1.797 7.433 >> A17H1'-H8 6.136 7.936 >> A17H2"/2'-H1' 2.669 6.131 >> A17H2"/2'-H3' 2.674 4.978 >> A17H2"/2'-H5" 2.699 3.826 >> A17H2"/2'-H8 2.673 7.934 >> A17H3'-H1' 4.976 6.131 >> A17H3'-H8 4.978 7.933 >> A17H4'-H1' 4.128 6.127 >> A17H4'-H8 4.135 7.934 >> A17H5"-H1' 3.828 6.131 >> A17H5"-H3' 3.821 4.976 >> A17H5"-H5' 3.826 3.976 >> A17H5"-H8 3.817 7.937 >> A17H5'-H1' 3.990 6.132 >> A17H5'-H3' 3.985 4.975 >> A17H5'-H8 3.991 7.935 >> G18H1-G2H1 11.340 11.594 >> G18H1'-H8 5.984 8.067 >> G18H2"-H1' 2.855 5.985 >> G18H2"-H3' 2.856 4.939 >> G18H2"-H5'/5" 2.852 4.122 >> G18H2"-H8 2.853 8.065 >> G18H2'-H1' 2.606 5.984 >> G18H2'-H2" 2.627 2.859 >> G18H2'-H3' 2.607 4.946 >> G18H2'-H8 2.612 8.066 >> G18H21-H1 8.878 11.354 >> G18H22-H1 5.938 11.351 >> G18H3'-H1' 4.949 5.985 >> G18H3'-H8 4.950 8.066 >> G18H3'-H8 4.950 8.065 >> G18H4'-H1' 4.403 5.989 >> G18H4'-H3' 4.383 4.943 >> G18H4'-H8 4.388 8.061 >> G18H5'/5"-H1' 4.123 5.984 >> G18H5'/5"-H3' 4.124 4.947 >> G18H5'/5"-H8 4.128 8.066 >> G18H8-G11H1 8.064 11.828 >> G18H8-G12H1 8.066 11.369 >> G19H1-G2H1 11.209 11.604 >> G19H1-G18H1 11.207 11.357 >> G19H1'-H8 5.962 7.835 >> G19H1'-G20H8 5.960 7.511 >> G19H2"-H8 2.873 7.839 >> G19H2'-G13H1 2.660 11.102 >> G19H2'-H8 2.655 7.834 >> G19H2'-G20H1 2.654 10.680 >> G19H21-H1 8.891 11.219 >> G19H22-H1 6.540 11.217 >> G19H3'-H1' 4.979 5.971 >> G19H3'-H8 4.976 7.834 >> G19H3'-G20H8 4.977 7.508 >> G19H4'-T16H6 4.169 7.435 >> G19H4'-G18H1 4.167 11.340 >> G19H5"-H3' 4.185 4.985 >> G19H5"-H5' 4.179 4.317 >> G19H5"-H8 4.180 7.841 >> G19H5'-H8 4.353 7.843 >> G19H8-G12H1 7.825 11.364 >> G19H8-G12H1 7.826 11.364 >> G19H8-G13H1 7.839 11.114 >> G19H8-G18H8 7.832 8.060 >> G20H1-G3H1 10.690 11.090 >> G20H1-G19H1 10.684 11.211 >> G20H1'-H8 5.914 7.512 >> G20H1'-H8 5.929 7.495 >> G20H1'-A21H8 5.907 7.675 >> G20H2"-H1' 2.657 5.910 >> G20H2"-H4' 2.646 4.386 >> G20H2"-H5' 2.659 4.193 >> G20H2"-H8 2.660 7.505 >> G20H2"-A21H8 2.655 7.674 >> G20H2'-G19H1 2.373 11.210 >> G20H2'-H1 2.384 10.684 >> G20H2'-H1' 2.383 5.899 >> G20H2'-H2" 2.385 2.652 >> G20H2'-H4' 2.379 4.389 >> G20H2'-H8 2.384 7.508 >> G20H21-H1 8.301 10.672 >> G20H22-H1 6.593 10.680 >> G20H3'-H1' 4.843 5.897 >> G20H3'-H8 4.838 7.499 >> G20H3'-A21H8 4.843 7.675 >> G20H4'-H1' 4.396 5.899 >> G20H4'-H8 4.393 7.502 >> G20H5"-H1' 4.018 5.900 >> G20H5"-H5' 4.031 4.185 >> G20H5"-H8 4.028 7.507 >> G20H5'-H1' 4.189 5.900 >> G20H5'-H8 4.188 7.500 >> G20H8-G13H1 7.503 11.106 >> G20H8-G19H8 7.503 7.838 >> A21H1'-G20H1 5.809 10.684 >> A21H1'-H8 5.806 7.675 >> A21H2"-H1' 2.391 5.811 >> A21H2"-H4' 2.395 4.191 >> A21H2"-H5'/5" 2.383 4.031 >> A21H2"-H8 2.389 7.674 >> A21H2"-A22H5' 2.395 3.931 >> A21H2"-A22H8 2.398 7.818 >> A21H2'-H1' 2.237 5.808 >> A21H2'-H2" 2.236 2.394 >> A21H2'-H8 2.237 7.675 >> A21H2'-H8 2.237 7.675 >> A21H3'-H1' 4.718 5.815 >> A21H3'-H8 4.713 7.670 >> A21H4'-H1' 4.193 5.808 >> A21H4'-H8 4.193 7.676 >> A21H4'-A22H4' 4.190 4.452 >> A21H5'/5"-H1' 4.026 5.814 >> A21H5'/5"-H8 4.031 7.675 >> A21H8-G20H1 7.684 10.690 >> A22H1'-G20H1 5.906 10.683 >> A22H1'-H8 5.910 7.818 >> A22H2-G20H1 7.361 10.687 >> A22H2"-H1' 2.294 5.907 >> A22H2"-H4' 2.300 4.434 >> A22H2"-H8 2.300 7.815 >> A22H2'-H1' 2.185 5.906 >> A22H2'-H2" 2.185 2.294 >> A22H2'-H4' 2.187 4.434 >> A22H2'-H8 2.195 7.815 >> A22H3'-H1' 4.736 5.909 >> A22H3'-H8 4.717 7.818 >> A22H4'-H8 4.439 7.816 >> A22H5"-H8 4.025 7.809 >> A22H5'-H8 3.937 7.815 >>; >> >> loop_ >> _Spectral_dim.ID >> _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.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 2 H 1 H . . 17 ppm . . . 27053 1 >> >> stop_ >> >>save_ >> ; save_