data_34441 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of KRAS32R G25T conformer G-quadruplex within KRAS promoter region ; _BMRB_accession_number 34441 _BMRB_flat_file_name bmr34441.str _Entry_type original _Submission_date 2019-10-08 _Accession_date 2019-10-08 _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 Marquevielle J. . . 2 Salgado G. . . 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" 258 "13C chemical shifts" 34 "15N chemical shifts" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-12 update BMRB 'update entry citation' 2020-01-31 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34431 'KRAS32R G9T conformer G-quadruplex within KRAS promoter region' stop_ _Original_release_date 2019-10-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of two G-quadruplexes in equilibrium in the KRAS promoter ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32432667 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marquevielle J. . . 2 Robert C. . . 3 Lagrabette O. . . 4 Wahid M. . . 5 Bourdoncle A. . . 6 Xodo L. . . 7 Mergny J. L. . 8 Salgado G. . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 48 _Journal_issue 16 _Journal_ISSN 1362-4962 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9336 _Page_last 9345 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KRAS32R G25T' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_K 'entity_2, 2' $entity_K 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 10246.573 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; AGGGCGGTGTGGGAAGAGGG AAGATGGGGAGG ; 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 DG 17 DA 18 DG 19 DG 20 DG 21 DA 22 DA 23 DG 24 DA 25 DT 26 DG 27 DG 28 DG 29 DG 30 DA 31 DG 32 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_K _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_K (POTASSIUM ION)" _BMRB_code K _PDB_code K _Molecular_mass 39.098 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons K K K . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_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 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM KRAS32R G25T no labelled, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' KCl 50 mM 'natural abundance' KPi 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 13C; U-99% 15N] KRAS32R G25T, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' KCl 50 mM 'natural abundance' KPi 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 850 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 60 . mM pH 6.66 . pH pressure 1 . atm temperature 310 . 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 water C 13 protons ppm 4.701 na indirect . . . . water H 1 protons ppm 4.701 na direct . . . 1.0 water N 15 protons ppm 4.701 na indirect . . . . 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 1H-15N HSQC' '2D 1H-13C HSQC aromatic' 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 DA H1' H 5.793 0.002 1 2 1 1 DA H2 H 7.846 0.002 1 3 1 1 DA H2' H 2.465 0.002 2 4 1 1 DA H2'' H 2.590 0.004 2 5 1 1 DA H3' H 4.875 0.002 1 6 1 1 DA H4' H 4.255 0.001 1 7 1 1 DA H5' H 3.769 0.001 1 8 1 1 DA H5'' H 3.769 0.001 1 9 1 1 DA H8 H 7.806 0.001 1 10 1 1 DA C2 C 152.403 0.000 1 11 1 1 DA C8 C 139.163 0.000 1 12 2 2 DG H1 H 11.621 0.003 1 13 2 2 DG H1' H 6.113 0.003 1 14 2 2 DG H2' H 2.820 0.002 2 15 2 2 DG H2'' H 3.055 0.003 2 16 2 2 DG H3' H 5.097 0.003 1 17 2 2 DG H4' H 4.537 0.000 1 18 2 2 DG H5' H 4.377 0.006 2 19 2 2 DG H5'' H 4.286 0.003 2 20 2 2 DG H8 H 8.025 0.002 1 21 2 2 DG C8 C 138.848 0.000 1 22 2 2 DG N1 N 144.486 0.000 1 23 3 3 DG H1 H 11.249 0.001 1 24 3 3 DG H1' H 6.169 0.003 1 25 3 3 DG H2' H 2.541 0.003 2 26 3 3 DG H2'' H 2.938 0.001 2 27 3 3 DG H3' H 4.989 0.004 1 28 3 3 DG H4' H 4.587 0.010 1 29 3 3 DG H5' H 4.437 0.000 2 30 3 3 DG H5'' H 4.363 0.000 2 31 3 3 DG H8 H 7.602 0.002 1 32 3 3 DG C8 C 134.350 0.000 1 33 3 3 DG N1 N 144.978 0.000 1 34 4 4 DG H1 H 11.226 0.005 1 35 4 4 DG H1' H 6.374 0.001 1 36 4 4 DG H2' H 2.590 0.004 2 37 4 4 DG H2'' H 2.710 0.003 2 38 4 4 DG H3' H 5.155 0.002 1 39 4 4 DG H4' H 4.364 0.000 1 40 4 4 DG H8 H 7.727 0.002 1 41 4 4 DG C8 C 135.344 0.000 1 42 4 4 DG N1 N 144.493 0.000 1 43 5 5 DC H1' H 6.544 0.004 1 44 5 5 DC H2' H 2.465 0.005 2 45 5 5 DC H2'' H 2.799 0.002 2 46 5 5 DC H3' H 5.152 0.002 1 47 5 5 DC H4' H 4.441 0.004 1 48 5 5 DC H5 H 6.246 0.003 1 49 5 5 DC H5' H 4.367 0.002 1 50 5 5 DC H5'' H 4.367 0.002 1 51 5 5 DC H6 H 8.086 0.002 1 52 5 5 DC C6 C 141.560 0.000 1 53 6 6 DG H1 H 11.948 0.001 1 54 6 6 DG H1' H 6.269 0.002 1 55 6 6 DG H2' H 2.496 0.002 2 56 6 6 DG H2'' H 3.028 0.003 2 57 6 6 DG H3' H 5.250 0.004 1 58 6 6 DG H4' H 4.537 0.004 1 59 6 6 DG H5' H 4.393 0.002 2 60 6 6 DG H5'' H 4.307 0.005 2 61 6 6 DG H8 H 8.142 0.002 1 62 6 6 DG C8 C 135.386 0.000 1 63 6 6 DG N1 N 144.402 0.000 1 64 7 7 DG H1 H 11.290 0.006 1 65 7 7 DG H1' H 6.347 0.002 1 66 7 7 DG H2' H 2.734 0.004 2 67 7 7 DG H2'' H 2.869 0.006 2 68 7 7 DG H3' H 5.233 0.004 1 69 7 7 DG H4' H 4.504 0.000 1 70 7 7 DG H5' H 4.397 0.005 1 71 7 7 DG H5'' H 4.397 0.005 1 72 7 7 DG H8 H 7.970 0.003 1 73 7 7 DG C8 C 135.793 0.000 1 74 7 7 DG N1 N 142.516 0.000 1 75 8 8 DT H1' H 5.798 0.002 1 76 8 8 DT H2' H 2.225 0.004 2 77 8 8 DT H2'' H 2.330 0.001 2 78 8 8 DT H6 H 7.443 0.005 1 79 8 8 DT H71 H 1.622 0.002 1 80 8 8 DT H72 H 1.622 0.002 1 81 8 8 DT H73 H 1.622 0.002 1 82 8 8 DT C6 C 137.535 0.000 1 83 9 9 DG H1 H 11.319 0.004 1 84 9 9 DG H1' H 6.506 0.003 1 85 9 9 DG H2' H 2.503 0.001 2 86 9 9 DG H2'' H 3.095 0.003 2 87 9 9 DG H3' H 5.091 0.002 1 88 9 9 DG H4' H 4.530 0.009 1 89 9 9 DG H5' H 4.371 0.000 2 90 9 9 DG H5'' H 4.232 0.003 2 91 9 9 DG H8 H 7.676 0.003 1 92 9 9 DG C8 C 135.415 0.000 1 93 9 9 DG N1 N 144.187 0.000 1 94 10 10 DT H1' H 6.597 0.003 1 95 10 10 DT H2' H 2.591 0.001 2 96 10 10 DT H2'' H 2.690 0.044 2 97 10 10 DT H3' H 5.238 0.001 1 98 10 10 DT H4' H 4.486 0.000 1 99 10 10 DT H5' H 4.361 0.002 1 100 10 10 DT H5'' H 4.361 0.002 1 101 10 10 DT H6 H 8.029 0.005 1 102 10 10 DT H71 H 2.042 0.002 1 103 10 10 DT H72 H 2.042 0.002 1 104 10 10 DT H73 H 2.042 0.002 1 105 10 10 DT C6 C 137.654 0.000 1 106 11 11 DG H1 H 11.837 0.001 1 107 11 11 DG H1' H 6.201 0.001 1 108 11 11 DG H2' H 2.662 0.003 2 109 11 11 DG H2'' H 3.008 0.002 2 110 11 11 DG H3' H 5.165 0.003 1 111 11 11 DG H4' H 4.533 0.000 1 112 11 11 DG H5' H 4.345 0.000 1 113 11 11 DG H5'' H 4.345 0.000 1 114 11 11 DG H8 H 8.142 0.003 1 115 11 11 DG C8 C 138.840 0.000 1 116 11 11 DG N1 N 144.670 0.000 1 117 12 12 DG H1 H 11.490 0.001 1 118 12 12 DG H1' H 6.131 0.002 1 119 12 12 DG H2' H 2.751 0.004 1 120 12 12 DG H2'' H 2.751 0.004 1 121 12 12 DG H3' H 5.035 0.002 1 122 12 12 DG H4' H 4.551 0.002 1 123 12 12 DG H5' H 4.340 0.001 1 124 12 12 DG H5'' H 4.340 0.001 1 125 12 12 DG H8 H 7.983 0.005 1 126 12 12 DG C8 C 136.038 0.000 1 127 12 12 DG N1 N 143.257 0.000 1 128 13 13 DG H1 H 11.249 0.002 1 129 13 13 DG H1' H 6.370 0.004 1 130 13 13 DG H2' H 2.499 0.007 2 131 13 13 DG H2'' H 2.609 0.010 2 132 13 13 DG H3' H 4.841 0.003 1 133 13 13 DG H4' H 4.352 0.000 1 134 13 13 DG H5' H 4.176 0.000 2 135 13 13 DG H5'' H 3.653 0.001 2 136 13 13 DG H8 H 7.785 0.003 1 137 13 13 DG C8 C 135.343 0.000 1 138 13 13 DG N1 N 142.411 0.000 1 139 14 14 DA H1' H 6.071 0.002 1 140 14 14 DA H2 H 8.087 0.000 1 141 14 14 DA H2' H 2.744 0.003 1 142 14 14 DA H2'' H 2.744 0.003 1 143 14 14 DA H3' H 5.003 0.000 1 144 14 14 DA H4' H 4.555 0.000 1 145 14 14 DA H5' H 4.357 0.000 2 146 14 14 DA H5'' H 4.150 0.001 2 147 14 14 DA H8 H 7.946 0.005 1 148 14 14 DA C2 C 152.613 0.000 1 149 14 14 DA C8 C 137.035 0.000 1 150 15 15 DA H1' H 5.944 0.002 1 151 15 15 DA H2' H 2.514 0.002 2 152 15 15 DA H2'' H 2.591 0.003 2 153 15 15 DA H3' H 4.999 0.004 1 154 15 15 DA H4' H 4.390 0.000 1 155 15 15 DA H5' H 4.315 0.000 2 156 15 15 DA H5'' H 4.146 0.004 2 157 15 15 DA H8 H 8.135 0.001 1 158 15 15 DA C8 C 139.087 0.000 1 159 16 16 DG H1' H 5.390 0.001 1 160 16 16 DG H2' H 2.376 0.002 1 161 16 16 DG H2'' H 2.376 0.002 1 162 16 16 DG H3' H 4.929 0.000 1 163 16 16 DG H4' H 4.241 0.003 1 164 16 16 DG H5' H 4.125 0.004 2 165 16 16 DG H5'' H 4.040 0.001 2 166 16 16 DG H8 H 7.786 0.001 1 167 16 16 DG C8 C 136.636 0.000 1 168 17 17 DA H1' H 5.979 0.002 1 169 17 17 DA H2' H 2.568 0.005 1 170 17 17 DA H2'' H 2.568 0.005 1 171 17 17 DA H3' H 4.959 0.002 1 172 17 17 DA H4' H 4.329 0.003 1 173 17 17 DA H5' H 4.084 0.004 1 174 17 17 DA H5'' H 4.084 0.004 1 175 17 17 DA H8 H 8.087 0.002 1 176 17 17 DA C8 C 139.059 0.000 1 177 18 18 DG H1' H 5.665 0.001 1 178 18 18 DG H2' H 2.402 0.004 1 179 18 18 DG H2'' H 2.402 0.004 1 180 18 18 DG H3' H 4.893 0.007 1 181 18 18 DG H4' H 4.258 0.000 1 182 18 18 DG H5' H 4.043 0.000 1 183 18 18 DG H5'' H 4.043 0.000 1 184 18 18 DG H8 H 7.747 0.003 1 185 18 18 DG C8 C 136.474 0.000 1 186 19 19 DG H1' H 5.751 0.003 1 187 19 19 DG H2' H 2.388 0.003 2 188 19 19 DG H2'' H 2.452 0.002 2 189 19 19 DG H3' H 4.906 0.000 1 190 19 19 DG H4' H 4.237 0.000 1 191 19 19 DG H5' H 4.046 0.000 2 192 19 19 DG H5'' H 3.936 0.001 2 193 19 19 DG H8 H 7.756 0.002 1 194 19 19 DG C8 C 136.704 0.000 1 195 20 20 DG H1' H 5.553 0.001 1 196 20 20 DG H2' H 2.413 0.002 1 197 20 20 DG H2'' H 2.413 0.002 1 198 20 20 DG H3' H 4.860 0.000 1 199 20 20 DG H5' H 4.073 0.002 1 200 20 20 DG H5'' H 4.073 0.002 1 201 20 20 DG H8 H 7.813 0.002 1 202 20 20 DG C8 C 136.609 0.000 1 203 21 21 DA H1' H 5.934 0.001 1 204 21 21 DA H2' H 2.520 0.003 1 205 21 21 DA H2'' H 2.520 0.003 1 206 21 21 DA H3' H 4.894 0.000 1 207 21 21 DA H5' H 3.956 0.005 2 208 21 21 DA H5'' H 3.871 0.003 2 209 21 21 DA H8 H 8.109 0.002 1 210 21 21 DA C8 C 139.290 0.000 1 211 22 22 DA H1' H 5.646 0.002 1 212 22 22 DA H2' H 2.287 0.004 2 213 22 22 DA H2'' H 2.367 0.005 2 214 22 22 DA H3' H 4.849 0.000 1 215 22 22 DA H8 H 7.656 0.001 1 216 22 22 DA C8 C 136.457 0.000 1 217 23 23 DG H1' H 5.676 0.004 1 218 23 23 DG H2' H 2.430 0.003 2 219 23 23 DG H2'' H 2.484 0.002 2 220 23 23 DG H3' H 4.913 0.000 1 221 23 23 DG H4' H 4.306 0.000 1 222 23 23 DG H5' H 4.057 0.002 1 223 23 23 DG H5'' H 4.057 0.002 1 224 23 23 DG H8 H 7.791 0.002 1 225 23 23 DG C8 C 136.650 0.000 1 226 24 24 DA H1' H 6.232 0.002 1 227 24 24 DA H2' H 2.706 0.003 1 228 24 24 DA H2'' H 2.706 0.003 1 229 24 24 DA H3' H 4.961 0.008 1 230 24 24 DA H4' H 4.394 0.000 1 231 24 24 DA H5' H 4.073 0.004 2 232 24 24 DA H5'' H 4.148 0.000 2 233 24 24 DA H8 H 8.164 0.002 1 234 24 24 DA C8 C 139.260 0.000 1 235 25 25 DT H1' H 5.716 0.002 1 236 25 25 DT H2' H 2.344 0.004 2 237 25 25 DT H2'' H 2.541 0.002 2 238 25 25 DT H3' H 4.928 0.000 1 239 25 25 DT H5' H 4.238 0.003 1 240 25 25 DT H5'' H 4.238 0.003 1 241 25 25 DT H6 H 7.418 0.002 1 242 25 25 DT H71 H 1.336 0.001 1 243 25 25 DT H72 H 1.336 0.001 1 244 25 25 DT H73 H 1.336 0.001 1 245 25 25 DT C6 C 136.809 0.000 1 246 26 26 DG H1 H 11.342 0.002 1 247 26 26 DG H1' H 6.127 0.001 1 248 26 26 DG H2' H 2.873 0.005 2 249 26 26 DG H2'' H 3.002 0.001 2 250 26 26 DG H3' H 5.183 0.001 1 251 26 26 DG H8 H 8.124 0.001 1 252 26 26 DG C8 C 135.564 0.000 1 253 26 26 DG N1 N 144.649 0.000 1 254 27 27 DG H1 H 11.308 0.002 1 255 27 27 DG H1' H 6.126 0.002 1 256 27 27 DG H2' H 2.723 0.002 2 257 27 27 DG H2'' H 2.828 0.001 2 258 27 27 DG H3' H 5.102 0.002 1 259 27 27 DG H8 H 7.846 0.002 1 260 27 27 DG C8 C 134.773 0.000 1 261 27 27 DG N1 N 143.285 0.000 1 262 28 28 DG H1 H 10.977 0.009 1 263 28 28 DG H1' H 5.986 0.002 1 264 28 28 DG H2' H 2.380 0.001 2 265 28 28 DG H2'' H 2.687 0.002 2 266 28 28 DG H3' H 5.021 0.003 1 267 28 28 DG H8 H 7.610 0.001 1 268 28 28 DG C8 C 134.649 0.000 1 269 28 28 DG N1 N 144.184 0.000 1 270 29 29 DG H1' H 5.426 0.001 1 271 29 29 DG H2' H 2.272 0.001 2 272 29 29 DG H2'' H 2.345 0.000 2 273 29 29 DG H3' H 4.899 0.004 1 274 29 29 DG H4' H 4.286 0.005 1 275 29 29 DG H5' H 4.138 0.000 2 276 29 29 DG H5'' H 4.045 0.003 2 277 29 29 DG H8 H 7.570 0.001 1 278 29 29 DG C8 C 135.346 0.000 1 279 30 30 DA H1' H 5.831 0.002 1 280 30 30 DA H2' H 2.338 0.003 2 281 30 30 DA H2'' H 2.443 0.010 2 282 30 30 DA H3' H 4.852 0.000 1 283 30 30 DA H4' H 4.302 0.004 1 284 30 30 DA H5' H 4.232 0.003 2 285 30 30 DA H5'' H 4.061 0.002 2 286 30 30 DA H8 H 7.931 0.002 1 287 30 30 DA C8 C 138.836 0.000 1 288 31 31 DG H1' H 6.072 0.003 1 289 31 31 DG H2' H 2.564 0.003 2 290 31 31 DG H2'' H 2.652 0.004 2 291 31 31 DG H3' H 4.942 0.008 1 292 31 31 DG H4' H 4.171 0.000 1 293 31 31 DG H5' H 4.081 0.001 1 294 31 31 DG H5'' H 4.081 0.001 1 295 31 31 DG H8 H 8.244 0.001 1 296 31 31 DG C8 C 139.505 0.000 1 297 32 32 DG H1' H 5.902 0.003 1 298 32 32 DG H2' H 1.874 0.003 2 299 32 32 DG H2'' H 2.161 0.002 2 300 32 32 DG H4' H 4.032 0.004 1 301 32 32 DG H5' H 3.964 0.010 1 302 32 32 DG H5'' H 3.964 0.010 1 303 32 32 DG H8 H 7.230 0.001 1 304 32 32 DG C8 C 136.528 0.000 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 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 34441 >> _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 . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Volume >> >> A1H1'-H2 5.791 7.843 1.27e+006 ga >> A1H1'-H8 5.793 7.806 4.00e+006 ma >> A1H1'-G2H8 5.793 8.025 1.12e+006 ga >> A1H2-G2H1 7.848 11.623 2.00e+005 ma >> A1H2'-H1' 2.466 5.796 3.88e+007 ga >> A1H2'-H2'' 2.465 2.583 2.20e+007 ga >> A1H2'-H5'/5" 2.468 3.769 1.91e+005 ga >> A1H2'-H8 2.464 7.805 7.93e+006 ma >> A1H2'-G2H5" 2.467 4.289 1.00e+005 ma >> A1H2'-G26H1 2.462 11.346 9.32e+004 ga >> A1H2''-H1' 2.590 5.792 5.27e+006 ga >> A1H2''-H5'/5" 2.590 3.768 2.09e+005 ga >> A1H2''-H8 2.591 7.806 2.04e+007 ga >> A1H2''-G26H1 2.594 11.343 3.27e+005 ma >> A1H3'-H8 4.873 7.805 2.26e+006 ga >> A1H3'-G2H8 4.877 8.025 2.65e+006 ga >> A1H4'-H1' 4.255 5.796 1.48e+006 ga >> A1H5'/5"-H1' 3.770 5.792 1.66e+006 ma >> A1H5'/5"-H2 3.768 7.848 4.31e+005 ga >> A1H5'/5"-H4' 3.769 4.254 1.88e+006 ga >> A1H5'/5"-H8 3.766 7.807 9.06e+005 ga >> A1H5'/5"-G2H8 3.770 8.023 2.26e+005 ga >> A1H8-G26H1 7.807 11.344 2.37e+005 ga >> G2H1'-H8 6.112 8.026 1.38e+006 ga >> G2H1'-G3H8 6.117 7.604 4.84e+006 ga >> G2H2"-H1' 3.051 6.110 6.93e+006 ga >> G2H2"-H3' 3.061 5.093 5.18e+005 ma >> G2H2"-H8 3.053 8.024 6.62e+006 ga >> G2H2"-G3H8 3.055 7.602 2.98e+006 ga >> G2H2'-H1' 2.818 6.107 6.26e+006 ma >> G2H2'-H2" 2.820 3.056 1.21e+007 ga >> G2H2'-H3' 2.822 5.097 1.53e+006 ga >> G2H2'-H8 2.819 8.025 1.03e+007 ga >> G2H2'-G3H8 2.823 7.599 3.31e+006 ga >> G2H3'-H1' 5.102 6.114 9.54e+005 ga >> G2H3'-H8 5.094 8.026 2.56e+006 ga >> G2H3'-G3H8 5.099 7.606 1.73e+006 ga >> G2H4'-H1' 4.537 6.113 1.00e+000 ma >> G2H5"-A1H2 4.286 7.845 2.00e+006 ma >> G2H5"-H1' 4.281 6.115 2.00e+006 ma >> G2H5"-G3H8 4.285 7.603 1.13e+005 ma >> G2H5'-A1H2 4.385 7.846 3.56e+006 ga >> G2H5'-H1' 4.376 6.114 2.00e+000 ma >> G2H5'-G3H8 4.371 7.602 2.89e+005 ma >> G2H8-G26H1 8.021 11.341 5.80e+005 ma >> G2H8-G27H1 8.024 11.308 5.00e+005 ma >> G3H1-G2H1 11.248 11.621 5.45e+005 ga >> G3H1'-G2H1 6.176 11.616 2.08e+005 ga >> G3H1'-H8 6.171 7.602 1.62e+006 ga >> G3H1'-G4H8 6.171 7.727 2.60e+006 ga >> G3H2"-H1' 2.938 6.170 8.17e+006 ga >> G3H2"-H8 2.939 7.602 2.95e+006 ga >> G3H2"-G4H8 2.938 7.728 5.64e+006 ga >> G3H2'-G2H5" 2.541 4.290 2.00e+005 ma >> G3H2'-G2H8 2.536 8.031 1.00e+006 ma >> G3H2'-H1' 2.545 6.169 6.80e+006 ga >> G3H2'-H2" 2.543 2.939 1.37e+007 ga >> G3H2'-H8 2.542 7.601 7.66e+006 ga >> G3H2'-G4H8 2.537 7.727 1.91e+006 ma >> G3H2'-G28H1 2.543 10.963 1.01e+005 ga >> G3H3'-H1' 4.985 6.169 2.00e+006 ga >> G3H3'-H8 4.995 7.602 3.37e+006 ga >> G3H3'-G4H8 4.986 7.727 3.22e+005 ma >> G3H4'-A1H2 4.596 7.846 1.21e+005 ma >> G3H4'-H1' 4.573 6.165 3.00e+006 ma >> G3H4'-H8 4.592 7.603 1.50e+006 ga >> G3H5"-H1' 4.363 6.167 2.53e+006 ga >> G3H5'-H1' 4.437 6.169 2.00e+006 ma >> G3H8-G2H8 7.601 8.024 1.52e+006 ga >> G3H8-G27H1 7.601 11.309 6.00e+005 ma >> G3H8-G28H1 7.603 10.984 8.44e+005 ma >> G4H1'-H8 6.372 7.726 2.05e+006 ga >> G4H2"-H1' 2.711 6.374 1.18e+007 ga >> G4H2"-H3' 2.715 5.156 8.45e+005 ga >> G4H2"-H8 2.712 7.727 9.63e+006 ga >> G4H2'-H1' 2.597 6.375 6.48e+006 ga >> G4H2'-H2" 2.591 2.705 1.00e+007 ga >> G4H2'-H3' 2.587 5.155 1.78e+006 ga >> G4H2'-H8 2.587 7.727 1.52e+006 ma >> G4H3'-G3H1' 5.151 6.167 3.82e+005 ma >> G4H3'-H1' 5.157 6.375 2.65e+006 ga >> G4H3'-H8 5.157 7.728 1.96e+006 ga >> G4H4'-H3' 4.364 5.156 1.18e+007 ga >> G4H8-G3H1 7.722 11.249 1.55e+006 ga >> G4H8-G3H8 7.733 7.599 3.07e+006 ga >> G4H8-G28H1 7.726 10.984 5.00e+005 ma >> C5H1'-G3H1 6.536 11.252 2.47e+006 ma >> C5H1'-H6 6.546 8.082 3.15e+006 ga >> C5H2"-H1' 2.800 6.549 8.73e+006 ga >> C5H2"-H3' 2.800 5.155 2.09e+006 ga >> C5H2"-H5 2.795 6.246 3.08e+006 ga >> C5H2"-H6 2.800 8.086 8.26e+006 ga >> C5H2"-G6H5'' 2.796 4.299 1.28e+005 ma >> C5H2'-H1' 2.462 6.547 6.19e+006 ga >> C5H2'-H2" 2.463 2.801 2.48e+007 ga >> C5H2'-H3' 2.460 5.154 2.87e+006 ga >> C5H2'-H5 2.472 6.247 4.33e+006 ga >> C5H2'-H6 2.470 8.085 2.88e+007 ga >> C5H3'-H1' 5.150 6.547 5.93e+005 ga >> C5H3'-H5 5.150 6.242 1.34e+006 ga >> C5H3'-H6 5.151 8.087 4.51e+006 ga >> C5H4'-H1' 4.436 6.544 5.00e+005 ma >> C5H4'-H6 4.445 8.086 4.61e+006 ga >> C5H5-H1' 6.245 6.540 2.51e+005 ga >> C5H5-H6 6.250 8.087 9.87e+006 ga >> C5H5'/5"-H1' 4.366 6.543 1.09e+006 ga >> C5H5'/5"-H6 4.369 8.088 1.86e+006 ma >> G6H1'-H8 6.271 8.144 1.42e+006 ga >> G6H1'-G7H8 6.267 7.968 1.97e+006 ga >> G6H2"-H1' 3.031 6.271 8.71e+006 ga >> G6H2"-H3' 3.030 5.252 2.73e+006 ga >> G6H2"-H8 3.023 8.145 5.58e+006 ma >> G6H2"-G7H8 3.026 7.970 6.63e+006 ma >> G6H2'-G4H1 2.495 11.222 3.92e+005 ma >> G6H2'-H1' 2.495 6.269 6.73e+006 ga >> G6H2'-H2" 2.495 3.032 9.46e+006 ga >> G6H2'-H3' 2.495 5.253 3.73e+006 ga >> G6H2'-H8 2.501 8.141 6.00e+006 ma >> G6H2'-G7H8 2.494 7.971 9.87e+006 ga >> G6H3'-C5H1' 5.242 6.541 2.68e+005 ma >> G6H3'-H1' 5.252 6.268 1.22e+006 ga >> G6H3'-H8 5.252 8.143 1.29e+006 ga >> G6H4'-H1' 4.541 6.271 8.38e+005 ga >> G6H4'-H8 4.532 8.141 1.68e+006 ga >> G6H5'-H1' 4.396 6.264 1.00e+006 ma >> G6H5'-H3' 4.392 5.255 7.91e+006 ga >> G6H5'-H8 4.392 8.142 3.70e+006 ga >> G6H5''-H1' 4.310 6.269 6.00e+005 ma >> G6H5''-H3' 4.308 5.247 6.00e+006 ma >> G6H5''-H8 4.311 8.143 3.12e+006 ga >> G6H8-G2H1 8.143 11.621 2.13e+005 ga >> G6H8-G3H1 8.136 11.248 5.27e+005 ma >> G6H8-G7H8 8.145 7.978 1.20e+005 ga >> G7H1-G6H1 11.295 11.948 4.03e+005 ga >> G7H1-G11H1 11.294 11.837 7.16e+003 ga >> G7H1'-H8 6.349 7.969 1.49e+006 ga >> G7H1'-G9H8 6.346 7.677 4.83e+006 ga >> G7H2"-G4H1 2.866 11.226 4.58e+005 ma >> G7H2"-H1' 2.875 6.348 9.28e+006 ga >> G7H2"-H3' 2.872 5.233 9.72e+005 ga >> G7H2"-H8 2.870 7.968 5.71e+006 ga >> G7H2"-G9H5'' 2.856 4.230 1.21e+005 ma >> G7H2"-G9H8 2.873 7.677 9.82e+006 ga >> G7H2'-G4H1 2.732 11.227 2.63e+005 ma >> G7H2'-H1 2.739 11.283 1.66e+005 ma >> G7H2'-H1' 2.731 6.350 4.30e+006 ma >> G7H2'-H2" 2.730 2.873 1.95e+007 ga >> G7H2'-H3' 2.736 5.230 1.69e+006 ma >> G7H2'-H8 2.730 7.967 1.34e+007 ga >> G7H2'-T8H6 2.737 7.443 5.00e+005 ma >> G7H2'-G9H1 2.733 11.315 5.72e+005 ga >> G7H2'-G9H5'' 2.743 4.231 1.36e+005 ma >> G7H2'-G9H8 2.730 7.677 1.18e+007 ga >> G7H3'-H1' 5.236 6.347 2.50e+006 ga >> G7H3'-H8 5.239 7.970 3.60e+006 ga >> G7H3'-G9H1' 5.239 6.507 2.15e+005 ga >> G7H3'-G9H8 5.230 7.675 1.39e+006 ga >> G7H4'-H1' 4.504 6.347 3.05e+006 ga >> G7H5'/5"-H1' 4.402 6.348 5.00e+005 ma >> G7H5'/5"-H3' 4.392 5.226 1.83e+007 ga >> G7H8-G3H1 7.970 11.249 1.12e+006 ga >> G7H8-G4H1 7.966 11.230 4.88e+005 ga >> T8H1'-H6 5.801 7.445 3.04e+006 ga >> T8H1'-G9H8 5.796 7.671 7.47e+005 ma >> T8H2"-H1' 2.330 5.798 7.00e+006 ma >> T8H2"-H6 2.329 7.443 7.86e+006 ga >> T8H2"-G9H8 2.331 7.677 1.00e+006 ma >> T8H2'-H1' 2.227 5.799 6.00e+006 ma >> T8H2'-H2" 2.230 2.329 1.53e+007 ga >> T8H2'-H6 2.224 7.444 1.02e+007 ga >> T8H6-G9H1 7.439 11.317 2.08e+005 ma >> T8H6-G9H8 7.453 7.671 1.00e+005 ga >> T8H6-G13H1 7.445 11.252 5.48e+005 ma >> T8H6-A30H8 7.439 7.923 3.26e+005 ga >> T8H7-G4H1 1.625 11.228 1.95e+005 ga >> T8H7-G4H1' 1.620 6.376 1.14e+006 ga >> T8H7-G4H2" 1.622 2.709 1.17e+006 ga >> T8H7-G4H2' 1.619 2.586 1.02e+006 ga >> T8H7-G4H8 1.622 7.727 3.33e+005 ga >> T8H7-H1' 1.623 5.794 1.66e+005 ma >> T8H7-H2' 1.621 2.220 4.30e+005 ga >> T8H7-H6 1.622 7.446 3.57e+006 ga >> T8H7-G31H8 1.625 8.242 1.86e+005 ga >> G9H1'-G7H1' 6.509 6.343 2.80e+005 ga >> G9H1'-H8 6.504 7.675 1.57e+006 ga >> G9H2"-H1' 3.098 6.505 7.59e+006 ga >> G9H2"-H3' 3.093 5.092 2.00e+006 ma >> G9H2"-H5'' 3.091 4.230 1.94e+006 ma >> G9H2"-H8 3.096 7.677 1.45e+006 ga >> G9H2'-H1' 2.502 6.507 4.72e+006 ga >> G9H2'-H2" 2.503 3.097 9.60e+006 ga >> G9H2'-H3' 2.504 5.092 8.97e+005 ga >> G9H2'-H8 2.502 7.676 2.78e+007 ga >> G9H3'-H1' 5.091 6.504 1.70e+006 ga >> G9H3'-H8 5.088 7.679 3.19e+006 ga >> G9H4'-H1' 4.540 6.499 5.00e+005 ma >> G9H4'-H8 4.521 7.674 5.51e+006 ga >> G9H5'-H1' 4.371 6.507 1.83e+006 ga >> G9H5''-H1' 4.236 6.510 1.06e+006 ma >> G9H5''-H3' 4.235 5.093 5.00e+006 ma >> G9H8-G3H1 7.673 11.250 1.80e+006 ga >> G9H8-G4H1 7.671 11.228 3.30e+005 ga >> G9H8-G7H8 7.678 7.972 4.82e+005 ga >> G9H8-T10H6 7.685 8.042 1.99e+005 ga >> T10H1'-H6 6.597 8.025 3.09e+006 ga >> T10H2"-H1' 2.707 6.601 9.30e+006 ga >> T10H2"-H2" 2.591 2.711 2.54e+007 ga >> T10H2"-H3' 2.717 5.236 1.00e+006 ma >> T10H2"-H6 2.707 8.028 9.34e+006 ga >> T10H2'-H1' 2.592 6.600 5.57e+006 ga >> T10H2'-H3' 2.592 5.239 3.56e+006 ga >> T10H2'-H6 2.591 8.029 1.61e+007 ga >> T10H3'-H1' 5.238 6.597 1.13e+006 ga >> T10H3'-H6 5.238 8.026 2.70e+006 ga >> T10H4'-H6 4.486 8.028 3.81e+006 ga >> T10H5'/5"-H1' 4.358 6.595 5.58e+005 ga >> T10H5'/5"-H6 4.363 8.028 4.39e+006 ga >> T10H7-G7H3' 2.045 5.231 2.36e+005 ga >> T10H7-H1' 2.039 6.591 5.50e+005 ga >> T10H7-H2" 2.041 2.707 3.48e+005 ga >> T10H7-H2' 2.042 2.590 4.66e+005 ga >> T10H7-H6 2.042 8.027 9.93e+006 ga >> G11H1'-H1 6.200 11.838 1.71e+005 ga >> G11H1'-H8 6.201 8.142 1.24e+006 ga >> G11H1'-G12H8 6.204 7.985 1.87e+006 ga >> G11H2"-H1' 3.007 6.201 6.56e+006 ga >> G11H2"-H3' 3.005 5.165 6.41e+005 ma >> G11H2"-H8 3.009 8.139 6.12e+006 ma >> G11H2"-G12H8 3.011 7.985 8.57e+006 ga >> G11H2'-H1' 2.665 6.202 5.18e+006 ga >> G11H2'-H2" 2.664 3.007 1.35e+007 ga >> G11H2'-H3' 2.660 5.170 1.00e+006 ma >> G11H2'-H8 2.657 8.140 6.37e+006 ga >>G11H2'-G12H2'/H2" 2.663 2.746 3.17e+006 ma >> G11H2'-G12H8 2.664 7.986 2.11e+006 ma >> G11H3'-H1' 5.164 6.201 5.38e+005 ga >> G11H3'-H8 5.165 8.141 2.16e+006 ga >> G11H3'-G12H8 5.162 7.985 1.73e+006 ga >> G11H4'-H1' 4.533 6.201 1.00e+006 ma >> G11H5'/5"-H1' 4.345 6.201 2.00e+006 ma >> G11H8-G6H1 8.143 11.949 2.46e+005 ga >> G11H8-G7H1 8.139 11.296 4.86e+005 ma >> G11H8-G12H8 8.149 7.995 1.40e+005 ga >> G12H1-G11H1 11.489 11.836 5.66e+005 ga >> G12H1'-H1 6.128 11.491 2.81e+005 ga >> G12H1'-H8 6.129 7.984 1.38e+006 ga >> G12H1'-G13H8 6.135 7.786 4.40e+006 ga >> G12H2'/H2"-H1' 2.748 6.131 5.00e+006 ma >> G12H2'/H2"-H3' 2.751 5.035 8.39e+005 ga >> G12H2'/H2"-H8 2.745 7.982 1.07e+007 ga >>G12H2'/H2"-G13H1' 2.756 6.371 5.00e+006 ma >>G12H2'/H2"-G13H5" 2.754 3.652 5.29e+005 ga >> G12H2'/H2"-G13H8 2.756 7.786 1.25e+007 ga >> G12H3'-H1' 5.032 6.131 4.67e+005 ma >> G12H3'-H8 5.035 7.982 3.11e+006 ga >> G12H3'-G13H8 5.038 7.786 3.00e+006 ma >> G12H4'-H1' 4.549 6.128 1.00e+006 ma >> G12H4'-H8 4.553 7.982 1.24e+006 ga >> G12H5'/5"-H1' 4.341 6.130 2.00e+006 ma >> G12H5'/5"-H8 4.339 7.984 2.52e+006 ma >> G12H8-G7H1 7.976 11.292 1.35e+006 ga >> G12H8-G9H1 7.970 11.318 5.60e+005 ga >> G13H1-G12H1 11.250 11.490 4.82e+005 ga >> G13H1'-G12H1 6.379 11.490 2.00e+005 ma >> G13H1'-H1 6.372 11.249 4.47e+005 ma >> G13H1'-H8 6.370 7.781 2.41e+006 ga >> G13H1'-A14H8 6.362 7.945 8.33e+005 ga >> G13H2"-H1' 2.600 6.366 4.20e+006 ga >> G13H2"-H5" 2.625 3.652 5.00e+005 ma >> G13H2"-H8 2.609 7.788 8.00e+006 ma >> G13H2'-H1' 2.504 6.369 4.25e+006 ga >> G13H2'-H2" 2.504 2.604 2.00e+007 ma >> G13H2'-H8 2.490 7.787 6.79e+006 ma >> G13H3'-H1' 4.844 6.369 1.37e+006 ga >> G13H3'-H8 4.838 7.785 2.00e+006 ma >> G13H4'-H1' 4.352 6.372 5.00e+005 ma >> G13H5"-G12H1' 3.654 6.133 1.33e+006 ga >> G13H5"-H1' 3.651 6.370 6.16e+005 ga >> G13H5"-H5' 3.653 4.176 4.87e+006 ga >> G13H5"-H8 3.653 7.787 1.04e+006 ga >> G13H5"-A14H2 3.655 8.087 1.56e+005 ga >> G13H5"-G31H1' 3.655 6.072 6.43e+006 ga >> G13H5"-G31H8 3.652 8.244 5.22e+005 ga >> G13H5'-H1' 4.176 6.370 8.82e+005 ga >> G13H8-G7H1 7.783 11.282 7.38e+005 ga >> G13H8-G9H1 7.790 11.325 3.69e+005 ga >> G13H8-G12H8 7.781 7.989 2.13e+005 ga >> A14H1'-H8 6.074 7.943 8.46e+006 ga >> A14H1'-A15H8 6.069 8.135 1.52e+006 ga >> A14H2'/2"-H1' 2.747 6.071 8.66e+005 ma >> A14H2'/2"-H8 2.740 7.940 1.33e+007 ga >> A14H3'-H1' 5.003 6.068 8.01e+005 ga >> A14H4'-H1' 4.555 6.072 2.85e+006 ma >> A14H5"-H1' 4.150 6.072 8.00e+005 ma >> A14H5"-H8 4.149 7.952 2.53e+006 ma >> A14H5'-H1' 4.357 6.073 1.00e+006 ma >> A14H5'-H8 4.358 7.951 1.00e+006 ma >> A15H1'-H8 5.941 8.134 2.14e+006 ga >> A15H1'-G16H8 5.946 7.784 2.66e+005 ma >> A15H2"-H1' 2.591 5.943 5.00e+006 ma >> A15H2"-H3' 2.595 4.996 2.12e+005 ga >> A15H2"-H8 2.587 8.135 1.03e+007 ga >> A15H2'-H1' 2.513 5.947 5.07e+006 ma >> A15H2'-H3' 2.517 4.999 1.43e+005 ga >> A15H2'-H8 2.512 8.134 1.23e+007 ga >> A15H3'-H1' 5.005 5.945 1.84e+006 ma >> A15H3'-H8 4.995 8.136 1.79e+006 ga >> A15H4'-H1' 4.391 5.942 1.11e+006 ga >> A15H5"-H1' 4.140 5.944 2.18e+006 ga >> A15H5"-H4' 4.149 4.390 2.00e+006 ma >> A15H5"-H8 4.150 8.134 1.70e+006 ga >> A15H5'-H1' 4.315 5.943 8.00e+005 ma >> G16H1'-H8 5.388 7.786 1.75e+006 ga >> G16H1'-A17H8 5.392 8.085 6.68e+005 ga >> G16H2'/2"-H1' 2.376 5.388 1.05e+007 ga >> G16H2'/2"-H3' 2.373 4.929 2.00e+006 ma >> G16H2'/2"-H8 2.379 7.786 6.70e+006 ga >> G16H4'-H1' 4.237 5.389 9.45e+005 ga >> G16H5"-H1' 4.039 5.390 1.27e+006 ma >> G16H5"-H4' 4.041 4.243 2.00e+006 ma >> G16H5'-H1' 4.124 5.391 1.81e+006 ma >> G16H5'-H4' 4.130 4.242 2.00e+006 ma >> G16H5'-H8 4.120 7.787 3.43e+006 ma >> A17H1'-H8 5.978 8.088 2.91e+006 ga >> A17H1'-G18H8 5.976 7.751 1.04e+005 ma >> A17H2'/2"-H1' 2.573 5.980 2.00e+007 ga >> A17H2'/2"-H8 2.563 8.088 1.78e+007 ga >> A17H3'-H1' 4.961 5.981 1.25e+006 ma >> A17H3'-H8 4.957 8.085 3.85e+006 ga >> A17H4'-H1' 4.331 5.978 1.00e+006 ma >> A17H4'-H8 4.331 8.088 4.00e+006 ma >> A17H5'/5"-H1' 4.089 5.982 8.00e+005 ma >> A17H5'/5"-H4' 4.083 4.325 2.00e+006 ma >> A17H5'/5"-H8 4.077 8.091 4.83e+006 ga >> A17H5'/5"-G19H8 4.087 7.752 2.61e+006 ga >> A17H8-G18H8 8.085 7.743 1.00e+005 ma >> G18H1'-H8 5.665 7.750 3.89e+006 ga >> G18H2'/2"-H1' 2.397 5.663 6.00e+006 ma >> G18H2'/2"-H3' 2.408 4.900 2.00e+006 ma >> G18H2'/2"-H5'/5" 2.399 4.042 3.00e+006 ma >> G18H2'/2"-H8 2.402 7.747 2.44e+006 ma >> G18H3'-H8 4.886 7.745 2.00e+006 ma >> G18H4'-H1' 4.258 5.667 8.00e+005 ma >> G18H5'/5"-H1' 4.043 5.665 1.01e+006 ga >> G19H1'-H8 5.748 7.757 7.15e+006 ga >> G19H1'-G20H8 5.758 7.810 3.96e+005 ma >> G19H2'-H1' 2.391 5.750 6.72e+006 ma >> G19H2'-H8 2.386 7.757 3.18e+006 ma >> G19H2''-H1' 2.449 5.749 5.15e+006 ma >> G19H2''-H8 2.454 7.760 7.00e+006 ma >> G19H3'-H8 4.906 7.758 2.00e+006 ma >> G19H4'-H1' 4.237 5.752 1.00e+006 ma >> G19H5"-H1' 3.937 5.752 9.04e+005 ma >> G19H5"-G20H1' 3.935 5.554 1.00e+006 ma >> G19H5'-H1' 4.046 5.750 1.76e+006 ma >> G19H5'-H8 4.046 7.755 3.11e+006 ma >> G20H1'-H8 5.555 7.813 2.91e+006 ga >> G20H1'-A21H8 5.553 8.111 4.94e+005 ga >> G20H2'/2"-H1' 2.410 5.553 1.04e+007 ga >> G20H2'/2"-H5'/5" 2.412 4.073 3.32e+006 ma >> G20H2'/2"-H8 2.412 7.813 7.14e+006 ma >>G20H2'/2"-A21H2'/H2" 2.416 2.515 2.83e+006 ma >> G20H3'-H8 4.860 7.817 1.20e+006 ga >> G20H5'/5"-H1' 4.070 5.553 9.94e+005 ga >> G20H5'/5"-A21H1' 4.076 5.934 1.00e+006 ma >> A21H1'-H8 5.933 8.111 2.00e+006 ma >> A21H2'/H2"-H1' 2.523 5.935 8.00e+006 ma >> A21H2'/H2"-H5' 2.519 3.956 2.44e+006 ga >> A21H2'/H2"-H8 2.523 8.105 1.00e+007 ma >> A21H3'-H8 4.894 8.107 2.56e+006 ga >> A21H5"-A17H5'/5" 3.868 4.083 1.02e+005 ga >> A21H5"-G20H1' 3.877 5.552 1.28e+006 ga >> A21H5"-H5' 3.871 3.953 5.00e+006 ma >> A21H5"-H8 3.868 8.110 2.09e+005 ga >> A21H5'-G20H1' 3.966 5.554 1.00e+006 ma >> A21H5'-H8 3.958 8.109 8.14e+005 ga >> A22H1'-H8 5.648 7.656 2.97e+006 ga >> A22H2"-A21H5" 2.369 3.872 2.95e+006 ga >> A22H2"-A21H5' 2.373 3.951 1.54e+006 ma >> A22H2"-H1' 2.372 5.644 5.96e+006 ga >> A22H2"-H8 2.362 7.657 1.36e+007 ga >> A22H2'-A21H5" 2.283 3.872 2.46e+006 ga >> A22H2'-A21H5' 2.287 3.952 2.24e+006 ma >> A22H2'-H1' 2.286 5.646 6.52e+006 ga >> A22H2'-H2" 2.285 2.361 1.04e+007 ga >> A22H2'-H8 2.295 7.657 1.15e+007 ga >> A22H3'-H8 4.849 7.655 7.62e+006 ga >> G23H1'-H8 5.677 7.789 3.20e+006 ga >> G23H1'-A24H8 5.674 8.163 3.51e+005 ga >> G23H2'-A21H5" 2.425 3.869 1.53e+005 ma >> G23H2'-H1' 2.432 5.674 1.15e+007 ga >> G23H2'-H8 2.432 7.791 5.68e+006 ma >> G23H2''-H1' 2.482 5.671 2.65e+006 ga >> G23H2''-H8 2.486 7.794 6.61e+006 ma >> G23H3'-H8 4.913 7.788 2.00e+006 ma >> G23H4'-H8 4.306 7.790 -1.86e+006 ga >> G23H5'/5"-H1' 4.055 5.684 1.00e+006 ma >> G23H5'/5"-H8 4.059 7.792 1.13e+007 ga >> A24H1'-H8 6.232 8.163 1.62e+006 ga >> A24H1'-T25H6 6.230 7.418 4.39e+005 ga >> A24H2'/H2"-H1' 2.708 6.232 1.17e+007 ga >> A24H2'/H2"-H8 2.701 8.164 9.54e+006 ga >> A24H2'/H2"-T25H6 2.704 7.418 3.21e+006 ga >> A24H3'-H1' 4.969 6.232 2.00e+006 ma >> A24H3'-H8 4.954 8.163 1.34e+006 ga >> A24H4'-H1' 4.394 6.235 5.68e+005 ga >> A24H4'-H8 4.393 8.164 2.00e+006 ma >> A24H5"-H1' 4.148 6.233 8.39e+005 ga >> A24H5'-H1' 4.068 6.230 4.21e+005 ma >> A24H5'-H8 4.072 8.163 1.58e+006 ga >> T25H1'-H6 5.716 7.418 1.95e+006 ga >> T25H1'-G26H8 5.717 8.124 7.23e+005 ga >> T25H2"-G11H1 2.540 11.838 1.07e+005 ga >> T25H2"-A24H5' 2.539 4.076 1.45e+005 ma >> T25H2"-H1' 2.538 5.717 5.75e+006 ga >> T25H2"-H5'/5" 2.539 4.235 4.12e+006 ga >> T25H2"-H6 2.540 7.417 4.64e+006 ga >> T25H2"-G27H8 2.545 7.843 1.00e+006 ma >> T25H2'-G11H1 2.347 11.837 2.17e+005 ga >> T25H2'-A24H5' 2.333 4.078 3.49e+005 ma >> T25H2'-H1' 2.345 5.716 5.32e+006 ga >> T25H2'-H2" 2.343 2.543 1.17e+007 ga >> T25H2'-H5'/5" 2.344 4.235 5.00e+006 ma >> T25H2'-H6 2.345 7.417 1.14e+007 ga >> T25H2'-G26H8 2.348 8.124 1.18e+006 ga >> T25H3'-H6 4.928 7.417 2.61e+006 ga >> T25H5'/5"-H1' 4.242 5.717 2.57e+006 ga >> T25H5'/5"-H6 4.242 7.423 1.46e+007 ga >> T25H5'/5"-G26H3' 4.237 5.183 5.00e+005 ma >> T25H6-G11H1 7.420 11.836 5.67e+004 ga >> T25H6-G12H8 7.421 7.983 7.06e+004 ga >> T25H6-A24H8 7.417 8.168 9.65e+004 ga >> T25H6-G26H8 7.417 8.124 5.70e+006 ga >> T25H7-G11H1 1.336 11.836 5.96e+005 ga >> T25H7-G11H1' 1.335 6.201 5.09e+005 ga >> T25H7-A24H1' 1.333 6.235 6.70e+004 ga >> T25H7-A24H2'/H2" 1.336 2.710 1.27e+006 ga >> T25H7-A24H8 1.337 8.163 5.49e+005 ga >> T25H7-H1' 1.334 5.711 1.24e+005 ga >> T25H7-H2" 1.336 2.543 2.63e+005 ga >> T25H7-H2' 1.335 2.343 7.38e+005 ga >> T25H7-H6 1.337 7.417 5.62e+006 ga >> T25H7-G27H8 1.337 7.845 2.51e+005 ga >> G26H1-G2H1 11.338 11.624 2.47e+005 ma >> G26H1-G11H1 11.342 11.839 9.13e+004 ga >> G26H1'-H8 6.128 8.122 1.63e+006 ga >> G26H2"-H1' 3.001 6.126 8.73e+006 ga >> G26H2"-H3' 3.003 5.180 1.84e+006 ga >> G26H2"-H8 3.003 8.125 5.97e+006 ga >> G26H2"-G27H8 3.002 7.845 4.87e+006 ga >> G26H2'-H1' 2.880 6.126 3.52e+006 ga >> G26H2'-H2" 2.874 3.003 1.18e+007 ga >> G26H2'-H3' 2.871 5.184 3.13e+006 ga >> G26H2'-H8 2.874 8.123 7.21e+006 ga >> G26H2'-G27H8 2.866 7.846 5.18e+006 ga >> G26H3'-H1' 5.183 6.127 1.83e+006 ga >> G26H3'-H8 5.184 8.125 2.25e+006 ga >> G26H3'-G27H8 5.183 7.845 9.70e+005 ga >> G26H8-G11H1 8.125 11.836 2.00e+005 ma >> G26H8-G12H1 8.125 11.489 1.00e+005 ma >> G26H8-G27H8 8.126 7.847 1.15e+005 ga >> G27H1-G12H1 11.307 11.492 7.01e+005 ga >> G27H1'-G26H1 6.128 11.341 1.60e+006 ma >> G27H1'-H1 6.121 11.310 2.99e+006 ma >> G27H1'-H8 6.127 7.846 4.33e+006 ga >> G27H2"-H1' 2.826 6.128 5.00e+006 ma >> G27H2"-H8 2.830 7.847 6.47e+006 ga >> G27H2"-G28H8 2.828 7.612 3.11e+006 ga >> G27H2'-H1' 2.721 6.126 5.82e+006 ma >> G27H2'-H2" 2.726 2.827 7.22e+007 ga >> G27H2'-H3' 2.724 5.103 1.75e+006 ga >> G27H2'-H8 2.721 7.846 9.51e+006 ga >> G27H2'-G28H1 2.721 10.967 7.04e+005 ga >> G27H2'-G28H8 2.725 7.610 4.95e+006 ga >> G27H3'-H1' 5.099 6.128 7.31e+005 ma >> G27H3'-H8 5.104 7.845 1.91e+006 ga >> G27H8-G12H1 7.847 11.490 3.06e+005 ga >> G27H8-G13H1 7.847 11.249 5.00e+005 ma >> G27H8-G26H1 7.851 11.341 5.00e+005 ma >> G27H8-G28H1 7.840 10.982 1.12e+005 ma >> G27H8-G28H8 7.848 7.609 3.52e+005 ma >> G28H1-G4H1 10.985 11.231 6.76e+005 ga >> G28H1-G13H1 10.986 11.247 3.65e+005 ga >> G28H1-G27H1 10.982 11.304 5.54e+005 ga >> G28H1'-H8 5.986 7.609 2.67e+006 ga >> G28H1'-G29H8 5.989 7.571 2.72e+006 ga >> G28H2"-H1' 2.683 5.985 1.12e+007 ga >> G28H2"-H3' 2.686 5.023 8.44e+004 ga >> G28H2"-H8 2.689 7.609 6.17e+006 ga >> G28H2"-G29H8 2.687 7.571 4.69e+006 ga >> G28H2'-H1' 2.381 5.985 6.94e+006 ga >> G28H2'-H2" 2.380 2.688 1.20e+007 ga >> G28H2'-H3' 2.379 5.021 5.32e+005 ga >> G28H2'-H8 2.380 7.608 8.36e+006 ga >> G28H2'-G29H8 2.380 7.569 4.66e+005 ma >> G28H3'-H8 5.022 7.611 1.32e+006 ga >> G28H3'-G29H8 5.016 7.573 1.00e+005 ma >> G28H8-G13H1 7.610 11.250 1.28e+006 ga >> G29H1'-H8 5.426 7.570 1.14e+006 ga >> G29H1'-A30H8 5.427 7.931 7.00e+005 ga >> G29H1'-G31H8 5.424 8.244 1.94e+005 ga >> G29H2"-H1' 2.344 5.425 5.72e+006 ga >> G29H2"-H4' 2.344 4.290 5.00e+006 ma >> G29H2"-H8 2.345 7.570 6.88e+006 ga >> G29H2'-H1' 2.272 5.427 2.50e+006 ga >> G29H2'-H2" 2.271 2.345 2.09e+007 ga >> G29H2'-H4' 2.274 4.290 5.00e+006 ma >> G29H2'-H8 2.270 7.570 8.44e+006 ga >> G29H3'-H8 4.895 7.569 2.37e+006 ga >> G29H3'-A30H8 4.904 7.930 1.03e+006 ma >> G29H4'-H1' 4.279 5.427 1.21e+006 ga >> G29H5"-H1' 4.041 5.427 4.72e+006 ga >> G29H5"-A30H5' 4.048 4.228 5.00e+005 ma >> G29H5'-H1' 4.138 5.428 1.00e+006 ma >> A30H1'-H8 5.832 7.931 2.35e+006 ga >> A30H2"-H1' 2.451 5.833 1.16e+007 ga >> A30H2"-H5" 2.427 4.057 3.00e+006 ma >> A30H2"-H8 2.447 7.932 9.13e+006 ga >> A30H2'-H1' 2.336 5.833 1.02e+007 ga >> A30H2'-H2" 2.342 2.449 6.17e+006 ga >> A30H2'-H5" 2.336 4.059 4.32e+006 ma >> A30H2'-H8 2.342 7.931 1.20e+007 ga >> A30H2'-G31H1' 2.335 6.065 4.63e+006 ga >> A30H4'-G28H1 4.299 10.960 4.52e+005 ga >> A30H4'-H1' 4.309 5.828 6.08e+005 ma >> A30H4'-H8 4.303 7.932 2.79e+006 ma >> A30H5"-H1' 4.061 5.828 2.31e+006 ma >> A30H5"-H4' 4.063 4.300 2.00e+006 ma >> A30H5"-H8 4.063 7.930 1.17e+006 ma >> A30H5'-H1' 4.230 5.834 8.00e+005 ma >> A30H5'-H4' 4.234 4.297 2.00e+006 ma >> A30H5'-H8 4.236 7.932 2.18e+006 ma >> A30H8-T8H6 7.932 7.433 2.21e+006 ga >> A30H8-G28H1 7.934 10.982 3.00e+005 ma >> A30H8-G29H8 7.931 7.568 1.00e+005 ma >> G30H3'-A30H8 4.852 7.932 3.00e+006 ma >> G31H1'-G4H1 6.077 11.215 3.21e+005 ma >> G31H1'-H8 6.073 8.244 1.67e+006 ga >> G31H2"-H1' 2.650 6.072 1.11e+007 ga >> G31H2"-H8 2.652 8.244 3.72e+006 ga >> G31H2"-G32H8 2.659 7.229 9.07e+005 ga >> G31H2'-H1' 2.563 6.072 7.00e+006 ma >> G31H2'-H2" 2.568 2.648 5.90e+007 ga >> G31H2'-H8 2.565 8.244 5.25e+006 ga >> G31H2'-G32H8 2.561 7.229 1.19e+006 ga >> G31H3'-H1' 4.950 6.073 1.03e+006 ga >> G31H3'-H8 4.934 8.244 1.09e+006 ga >> G31H4'-H8 4.171 8.244 9.14e+005 ga >> G31H5'/5"-H8 4.080 8.243 1.52e+006 ga >> G32H1'-H8 5.905 7.229 1.30e+006 ga >> G32H2"-H1' 2.161 5.898 4.86e+006 ga >> G32H2"-H4' 2.160 4.028 1.00e+006 ma >> G32H2"-H5'/5" 2.157 3.965 1.52e+006 ma >> G32H2"-H8 2.163 7.230 1.76e+006 ga >> G32H2'-H1' 1.876 5.904 1.02e+006 ga >> G32H2'-H2" 1.877 2.164 3.10e+006 ga >> G32H2'-H4' 1.872 4.031 8.12e+005 ma >> G32H2'-H5'/5" 1.868 3.965 2.76e+006 ga >> G32H2'-H8 1.876 7.229 1.53e+006 ga >> G32H4'-H1' 4.038 5.900 1.03e+006 ga >> G32H4'-H8 4.032 7.233 2.09e+006 ga >>G32H5'/5"-G31H5'/5" 3.963 4.081 1.00e+006 ma >> G32H5'/5"-H1' 3.947 5.904 4.14e+006 ma >> G32H5'/5"-H8 3.978 7.231 2.54e+006 ga >>; >> >> 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 . folded 17 ppm . . . 4.701 . . 34441 1 >> 2 . . H 1 H . folded 17 ppm . . . 4.701 . . 34441 1 >> >> stop_ >> >>save_ >> ; save_