data_36160 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure for the unique dimeric 4:2 complex of a platinum(II)-based tripod bound to a hybrid-1 human telomeric G-quadruplex ; _BMRB_accession_number 36160 _BMRB_flat_file_name bmr36160.str _Entry_type original _Submission_date 2018-01-31 _Accession_date 2019-01-28 _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 Liu W. T. . 2 Zhong Y. F. . 3 Liu L. Y. . 4 Zeng W. J. . 5 Wang F. Y. . 6 Yang D. Z. . 7 Mao Z. W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 388 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-05 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 36159 'Solution structure for the 1:1 complex of a platinum(II)-based tripod bound to a hybrid-1 human telomeric G-quadruplex' stop_ _Original_release_date 2019-01-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of multiple G-quadruplex complexes induced by a platinum(II)-based tripod reveal dynamic binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30158518 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Wenting . . 2 Zhong Yi-Fang F. . 3 Liu Liu-Yi Y. . 4 Shen Chu-Tong T. . 5 Zeng Wenjuan . . 6 Wang Fuyi . . 7 Yang Danzhou . . 8 Mao Zong-Wan W. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature Communications' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3496 _Page_last 3496 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'G-quadruplex DNA (26-MER)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_9F0, 1' $entity_9F0 'entity_9F0, 2' $entity_9F0 'entity_9F0, 3' $entity_9F0 'entity_9F0, 4' $entity_9F0 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'G-quadruplex DNA (26-MER)' _Molecular_mass 8236.324 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; AAAGGGTTAGGGTTAGGGTT AGGGAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DA 2 2 DA 3 3 DA 4 4 DG 5 5 DG 6 6 DG 7 7 DT 8 8 DT 9 9 DA 10 10 DG 11 11 DG 12 12 DG 13 13 DT 14 14 DT 15 15 DA 16 16 DG 17 17 DG 18 18 DG 19 19 DT 20 20 DT 21 21 DA 22 22 DG 23 23 DG 24 24 DG 25 25 DA 26 26 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_9F0 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common ; 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline ; _BMRB_code 9F0 _PDB_code 9F0 _Molecular_mass 1371.303 _Mol_charge 12 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C10 C10 C . 0 . ? C12 C12 C . 0 . ? C14 C14 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? N30 N30 N . 1 . ? C32 C32 C . 0 . ? C34 C34 C . 0 . ? N41 N41 N . 1 . ? C50 C50 C . 0 . ? C51 C51 C . 0 . ? N49 N49 N . 1 . ? C52 C52 C . 0 . ? C53 C53 C . 0 . ? N42 N42 N . 1 . ? PT2 PT2 PT . 0 . ? N35 N35 N . 1 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C33 C33 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C16 C16 C . 0 . ? C15 C15 C . 0 . ? N1 N1 N . 0 . ? C13 C13 C . 0 . ? C11 C11 C . 0 . ? C31 C31 C . 0 . ? C29 C29 C . 0 . ? PT1 PT1 PT . 0 . ? N47 N47 N . 1 . ? C60 C60 C . 0 . ? C61 C61 C . 0 . ? N46 N46 N . 1 . ? C59 C59 C . 0 . ? C58 C58 C . 0 . ? N48 N48 N . 1 . ? C9 C9 C . 0 . ? C6 C6 C . 0 . ? C20 C20 C . 0 . ? C26 C26 C . 0 . ? N25 N25 N . 1 . ? PT3 PT3 PT . 0 . ? N43 N43 N . 1 . ? C57 C57 C . 0 . ? C56 C56 C . 0 . ? N45 N45 N . 1 . ? C55 C55 C . 0 . ? C54 C54 C . 0 . ? N44 N44 N . 1 . ? H5 H5 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H14 H14 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H32 H32 H . 0 . ? H34 H34 H . 0 . ? H9X H9X H . 0 . ? H50 H50 H . 0 . ? H9L H9L H . 0 . ? H51 H51 H . 0 . ? H9M H9M H . 0 . ? H9N H9N H . 0 . ? H52 H52 H . 0 . ? H9O H9O H . 0 . ? H53 H53 H . 0 . ? H9Y H9Y H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H33 H33 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H16 H16 H . 0 . ? H15 H15 H . 0 . ? H13 H13 H . 0 . ? H11 H11 H . 0 . ? H31 H31 H . 0 . ? H29 H29 H . 0 . ? H91 H91 H . 0 . ? H9V H9V H . 0 . ? H60 H60 H . 0 . ? H9W H9W H . 0 . ? H61 H61 H . 0 . ? H59 H59 H . 0 . ? H9U H9U H . 0 . ? H58 H58 H . 0 . ? H9T H9T H . 0 . ? H48 H48 H . 0 . ? H9 H9 H . 0 . ? H6 H6 H . 0 . ? H26 H26 H . 0 . ? H43 H43 H . 0 . ? H9S H9S H . 0 . ? H57 H57 H . 0 . ? H9R H9R H . 0 . ? H56 H56 H . 0 . ? H9Q H9Q H . 0 . ? H55 H55 H . 0 . ? H54 H54 H . 0 . ? H9P H9P H . 0 . ? H44 H44 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H9Z H9Z H . 0 . ? H90 H90 H . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H92 H92 H . 0 . ? H49 H49 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C59 N46 ? ? SING C59 C58 ? ? SING C61 N46 ? ? SING C61 C60 ? ? SING N46 PT1 ? ? SING C58 N48 ? ? SING C60 N47 ? ? SING C54 C55 ? ? SING C54 N44 ? ? SING N48 PT1 ? ? SING PT1 N47 ? ? SING PT1 N30 ? ? SING C55 N45 ? ? SING N44 PT3 ? ? SING N45 PT3 ? ? SING N45 C56 ? ? DOUB C31 N30 ? ? SING C31 C32 ? ? SING N30 C29 ? ? DOUB C32 C22 ? ? SING PT3 N43 ? ? SING PT3 N25 ? ? SING C56 C57 ? ? DOUB C26 C27 ? ? SING C26 N25 ? ? SING C57 N43 ? ? SING C27 C20 ? ? DOUB N25 C24 ? ? DOUB C29 C28 ? ? SING C22 C28 ? ? SING C22 C12 ? ? DOUB C13 C12 ? ? SING C13 C14 ? ? SING C20 C7 ? ? DOUB C20 C23 ? ? SING C12 C11 ? ? SING C24 C23 ? ? DOUB C6 C7 ? ? SING C6 C5 ? ? SING C7 C8 ? ? DOUB C14 C4 ? ? DOUB C5 C3 ? ? DOUB C11 C10 ? ? SING C4 C10 ? ? SING C4 N1 ? ? DOUB C8 C9 ? ? SING C3 C9 ? ? SING C3 N1 ? ? SING N1 C2 ? ? DOUB C2 C19 ? ? SING C2 C15 ? ? SING C19 C18 ? ? DOUB C15 C16 ? ? DOUB C18 C17 ? ? SING C16 C17 ? ? SING C17 C21 ? ? DOUB C21 C33 ? ? SING C21 C37 ? ? SING C33 C34 ? ? DOUB C37 C36 ? ? DOUB C34 N35 ? ? SING C36 N35 ? ? SING N35 PT2 ? ? SING N41 PT2 ? ? SING N41 C50 ? ? SING PT2 N42 ? ? SING PT2 N49 ? ? SING N42 C53 ? ? SING C50 C51 ? ? SING C53 C52 ? ? SING N49 C51 ? ? SING N49 C52 ? ? SING C5 H5 ? ? SING C8 H8 ? ? SING C10 H10 ? ? SING C14 H14 ? ? SING C23 H23 ? ? SING C24 H24 ? ? SING C27 H27 ? ? SING C28 H28 ? ? SING C32 H32 ? ? SING C34 H34 ? ? SING N41 H9X ? ? SING C50 H50 ? ? SING C50 H9L ? ? SING C51 H51 ? ? SING C51 H9M ? ? SING C52 H9N ? ? SING C52 H52 ? ? SING C53 H9O ? ? SING C53 H53 ? ? SING N42 H9Y ? ? SING C36 H36 ? ? SING C37 H37 ? ? SING C33 H33 ? ? SING C18 H18 ? ? SING C19 H19 ? ? SING C16 H16 ? ? SING C15 H15 ? ? SING C13 H13 ? ? SING C11 H11 ? ? SING C31 H31 ? ? SING C29 H29 ? ? SING N47 H91 ? ? SING C60 H9V ? ? SING C60 H60 ? ? SING C61 H9W ? ? SING C61 H61 ? ? SING C59 H59 ? ? SING C59 H9U ? ? SING C58 H58 ? ? SING C58 H9T ? ? SING N48 H48 ? ? SING C9 H9 ? ? SING C6 H6 ? ? SING C26 H26 ? ? SING N43 H43 ? ? SING C57 H9S ? ? SING C57 H57 ? ? SING C56 H9R ? ? SING C56 H56 ? ? SING C55 H9Q ? ? SING C55 H55 ? ? SING C54 H54 ? ? SING C54 H9P ? ? SING N44 H44 ? ? SING N41 H41 ? ? SING N42 H42 ? ? SING N43 H9Z ? ? SING N44 H90 ? ? SING N45 H45 ? ? SING N46 H46 ? ? SING N47 H47 ? ? SING N48 H92 ? ? SING N49 H49 ? ? 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 '1 mM 15N Thymine G-quadruplex DNA (26-MER), 3 mM Pt-tripod, 25 mM potassium phosphate, 70 mM potassium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM [U-15N]-Thy $entity_9F0 3 mM 'natural abundance' 'potassium chloride' 70 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM G-quadruplex DNA (26-MER), 3 mM Pt-tripod, 25 mM potassium phosphate, 70 mM potassium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' $entity_9F0 3 mM 'natural abundance' 'potassium chloride' 70 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name DISCOVER _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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_2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 95 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 95 . mM pH 7.0 . pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 95 . mM pH 7.0 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 5.769 0.001 . 2 1 1 DA H2 H 7.731 0.000 . 3 1 1 DA H2' H 2.025 0.000 . 4 1 1 DA H2'' H 2.204 0.000 . 5 1 1 DA H3' H 4.572 0.001 . 6 1 1 DA H4' H 3.967 0.000 . 7 1 1 DA H5' H 3.870 0.002 . 8 1 1 DA H5'' H 3.459 0.000 . 9 1 1 DA H8 H 7.657 0.000 . 10 2 2 DA H1' H 5.637 0.001 . 11 2 2 DA H2 H 7.532 0.001 . 12 2 2 DA H2' H 2.205 0.001 . 13 2 2 DA H2'' H 2.205 0.001 . 14 2 2 DA H3' H 4.700 0.000 . 15 2 2 DA H4' H 4.095 0.000 . 16 2 2 DA H5' H 3.778 0.000 . 17 2 2 DA H5'' H 4.060 0.000 . 18 2 2 DA H8 H 7.662 0.001 . 19 3 3 DA H1' H 5.624 0.001 . 20 3 3 DA H2 H 7.461 0.000 . 21 3 3 DA H2' H 2.271 0.000 . 22 3 3 DA H2'' H 2.144 0.001 . 23 3 3 DA H3' H 4.890 0.000 . 24 3 3 DA H4' H 4.221 0.000 . 25 3 3 DA H5' H 4.066 0.000 . 26 3 3 DA H5'' H 4.066 0.000 . 27 3 3 DA H8 H 7.523 0.000 . 28 4 4 DG H1 H 11.435 0.000 . 29 4 4 DG H1' H 4.887 0.000 . 30 4 4 DG H2' H 3.109 0.000 . 31 4 4 DG H2'' H 2.556 0.000 . 32 4 4 DG H3' H 4.569 0.000 . 33 4 4 DG H4' H 3.851 0.000 . 34 4 4 DG H5' H 3.641 0.000 . 35 4 4 DG H5'' H 3.413 0.000 . 36 4 4 DG H8 H 6.794 0.001 . 37 5 5 DG H1 H 11.397 0.000 . 38 5 5 DG H1' H 5.441 0.003 . 39 5 5 DG H2' H 2.321 0.001 . 40 5 5 DG H2'' H 2.471 0.002 . 41 5 5 DG H3' H 4.797 0.000 . 42 5 5 DG H4' H 4.075 0.000 . 43 5 5 DG H5' H 3.517 0.000 . 44 5 5 DG H5'' H 3.978 0.006 . 45 5 5 DG H8 H 7.584 0.001 . 46 5 5 DG H21 H 6.48 0.001 . 47 5 5 DG H22 H 9.58 0.001 . 48 6 6 DG H1 H 10.923 0.001 . 49 6 6 DG H1' H 6.241 0.001 . 50 6 6 DG H2' H 3.203 0.001 . 51 6 6 DG H2'' H 2.795 0.003 . 52 6 6 DG H3' H 5.214 0.003 . 53 6 6 DG H4' H 4.589 0.000 . 54 6 6 DG H5' H 4.224 0.000 . 55 6 6 DG H5'' H 3.828 0.000 . 56 6 6 DG H8 H 7.582 0.001 . 57 7 7 DT H1' H 6.369 0.001 . 58 7 7 DT H2' H 2.295 0.000 . 59 7 7 DT H2'' H 2.536 0.000 . 60 7 7 DT H3' H 4.709 0.000 . 61 7 7 DT H4' H 4.448 0.000 . 62 7 7 DT H5' H 4.216 0.000 . 63 7 7 DT H5'' H 4.040 0.001 . 64 7 7 DT H6 H 7.767 0.001 . 65 7 7 DT H71 H 1.911 0.000 . 66 7 7 DT H72 H 1.911 0.000 . 67 7 7 DT H73 H 1.911 0.000 . 68 8 8 DT H1' H 6.557 0.001 . 69 8 8 DT H2' H 2.538 0.000 . 70 8 8 DT H2'' H 2.538 0.000 . 71 8 8 DT H3' H 5.031 0.001 . 72 8 8 DT H4' H 4.588 0.000 . 73 8 8 DT H5' H 4.200 0.001 . 74 8 8 DT H5'' H 4.099 0.000 . 75 8 8 DT H6 H 7.940 0.000 . 76 8 8 DT H71 H 2.038 0.000 . 77 8 8 DT H72 H 2.038 0.000 . 78 8 8 DT H73 H 2.038 0.000 . 79 9 9 DA H1' H 6.245 0.001 . 80 9 9 DA H2 H 7.921 0.000 . 81 9 9 DA H2' H 2.267 0.000 . 82 9 9 DA H2'' H 2.267 0.000 . 83 9 9 DA H3' H 4.781 0.001 . 84 9 9 DA H4' H 4.470 0.000 . 85 9 9 DA H5' H 4.098 0.000 . 86 9 9 DA H5'' H 4.098 0.000 . 87 9 9 DA H8 H 8.155 0.001 . 88 10 10 DG H1 H 11.778 0.000 . 89 10 10 DG H1' H 5.697 0.002 . 90 10 10 DG H2' H 2.669 0.000 . 91 10 10 DG H2'' H 3.166 0.001 . 92 10 10 DG H3' H 4.721 0.003 . 93 10 10 DG H4' H 4.245 0.000 . 94 10 10 DG H5' H 3.962 0.000 . 95 10 10 DG H5'' H 4.129 0.000 . 96 10 10 DG H8 H 7.389 0.002 . 97 10 10 DG H21 H 6.60 0.002 . 98 10 10 DG H22 H 9.389 0.002 . 99 11 11 DG H1 H 12.142 0.001 . 100 11 11 DG H1' H 5.419 0.001 . 101 11 11 DG H2' H 2.366 0.000 . 102 11 11 DG H2'' H 2.366 0.000 . 103 11 11 DG H3' H 4.904 0.001 . 104 11 11 DG H4' H 4.247 0.000 . 105 11 11 DG H5' H 4.133 0.001 . 106 11 11 DG H5'' H 4.133 0.001 . 107 11 11 DG H8 H 7.746 0.001 . 108 11 11 DG H21 H 5.952 0.001 . 109 11 11 DG H22 H 9.974 0.001 . 110 12 12 DG H1 H 11.219 0.001 . 111 12 12 DG H1' H 6.109 0.000 . 112 12 12 DG H2' H 1.788 0.003 . 113 12 12 DG H2'' H 2.329 0.000 . 114 12 12 DG H3' H 4.913 0.000 . 115 12 12 DG H4' H 4.222 0.000 . 116 12 12 DG H5' H 4.138 0.001 . 117 12 12 DG H5'' H 3.753 0.000 . 118 12 12 DG H8 H 7.828 0.002 . 119 12 12 DG H21 H 6.708 0.002 . 120 12 12 DG H22 H 9.838 0.002 . 121 13 13 DT H1' H 5.281 0.000 . 122 13 13 DT H2' H 2.248 0.001 . 123 13 13 DT H2'' H 2.307 0.001 . 124 13 13 DT H3 H 12.597 0.000 . 125 13 13 DT H3' H 4.329 0.001 . 126 13 13 DT H4' H 3.999 0.001 . 127 13 13 DT H5' H 3.079 0.000 . 128 13 13 DT H5'' H 3.766 0.000 . 129 13 13 DT H6 H 7.076 0.001 . 130 13 13 DT H71 H 1.899 0.001 . 131 13 13 DT H72 H 1.899 0.001 . 132 13 13 DT H73 H 1.899 0.001 . 133 14 14 DT H1' H 6.263 0.001 . 134 14 14 DT H2' H 1.656 0.002 . 135 14 14 DT H2'' H 2.459 0.002 . 136 14 14 DT H3 H 13.345 0.000 . 137 14 14 DT H3' H 5.043 0.001 . 138 14 14 DT H4' H 4.443 0.000 . 139 14 14 DT H5' H 3.656 0.001 . 140 14 14 DT H5'' H 3.967 0.001 . 141 14 14 DT H6 H 7.105 0.001 . 142 14 14 DT H71 H 0.700 0.002 . 143 14 14 DT H72 H 0.700 0.002 . 144 14 14 DT H73 H 0.700 0.002 . 145 15 15 DA H1' H 6.257 0.005 . 146 15 15 DA H2 H 7.262 0.001 . 147 15 15 DA H2' H 1.424 0.000 . 148 15 15 DA H2'' H 2.241 0.000 . 149 15 15 DA H3' H 5.106 0.001 . 150 15 15 DA H4' H 4.409 0.003 . 151 15 15 DA H5' H 3.082 0.003 . 152 15 15 DA H5'' H 3.755 0.002 . 153 15 15 DA H8 H 7.550 0.002 . 154 16 16 DG H1 H 10.952 0.001 . 155 16 16 DG H1' H 5.712 0.004 . 156 16 16 DG H2' H 2.256 0.000 . 157 16 16 DG H2'' H 2.004 0.000 . 158 16 16 DG H3' H 4.853 0.001 . 159 16 16 DG H4' H 4.402 0.002 . 160 16 16 DG H5' H 4.003 0.000 . 161 16 16 DG H5'' H 4.067 0.000 . 162 16 16 DG H8 H 6.827 0.003 . 163 17 17 DG H1 H 10.745 0.001 . 164 17 17 DG H1' H 5.638 0.001 . 165 17 17 DG H2' H 2.293 0.001 . 166 17 17 DG H2'' H 2.216 0.000 . 167 17 17 DG H3' H 4.826 0.002 . 168 17 17 DG H4' H 4.127 0.000 . 169 17 17 DG H5' H 4.066 0.000 . 170 17 17 DG H5'' H 4.066 0.000 . 171 17 17 DG H8 H 7.259 0.001 . 172 17 17 DG H21 H 6.152 0.001 . 173 17 17 DG H22 H 9.153 0.001 . 174 18 18 DG H1 H 11.606 0.000 . 175 18 18 DG H1' H 5.988 0.002 . 176 18 18 DG H2' H 2.644 0.003 . 177 18 18 DG H2'' H 2.644 0.003 . 178 18 18 DG H3' H 5.079 0.001 . 179 18 18 DG H4' H 4.390 0.001 . 180 18 18 DG H5' H 4.067 0.003 . 181 18 18 DG H5'' H 4.117 0.000 . 182 18 18 DG H8 H 7.659 0.001 . 183 18 18 DG H21 H 6.881 0.001 . 184 18 18 DG H22 H 9.653 0.001 . 185 19 19 DT H1' H 6.284 0.001 . 186 19 19 DT H2' H 2.331 0.000 . 187 19 19 DT H2'' H 2.463 0.000 . 188 19 19 DT H3' H 4.867 0.000 . 189 19 19 DT H4' H 4.353 0.001 . 190 19 19 DT H5' H 4.149 0.001 . 191 19 19 DT H5'' H 4.210 0.000 . 192 19 19 DT H6 H 7.757 0.001 . 193 19 19 DT H71 H 1.864 0.000 . 194 19 19 DT H72 H 1.864 0.000 . 195 19 19 DT H73 H 1.864 0.000 . 196 20 20 DT H1' H 5.796 0.000 . 197 20 20 DT H2' H 0.917 0.001 . 198 20 20 DT H2'' H 1.541 0.000 . 199 20 20 DT H3' H 4.602 0.000 . 200 20 20 DT H4' H 4.067 0.000 . 201 20 20 DT H5' H 3.882 0.000 . 202 20 20 DT H5'' H 3.882 0.000 . 203 20 20 DT H6 H 6.870 0.000 . 204 20 20 DT H71 H 1.074 0.000 . 205 20 20 DT H72 H 1.074 0.000 . 206 20 20 DT H73 H 1.074 0.000 . 207 21 21 DA H1' H 6.043 0.003 . 208 21 21 DA H2 H 7.411 0.000 . 209 21 21 DA H2' H 2.869 0.003 . 210 21 21 DA H2'' H 2.689 0.001 . 211 21 21 DA H3' H 4.957 0.002 . 212 21 21 DA H4' H 4.366 0.000 . 213 21 21 DA H5' H 3.979 0.000 . 214 21 21 DA H5'' H 4.135 0.000 . 215 21 21 DA H8 H 7.973 0.001 . 216 22 22 DG H1 H 10.894 0.000 . 217 22 22 DG H1' H 5.807 0.005 . 218 22 22 DG H2' H 2.759 0.000 . 219 22 22 DG H2'' H 3.350 0.005 . 220 22 22 DG H3' H 4.874 0.003 . 221 22 22 DG H4' H 4.563 0.001 . 222 22 22 DG H5' H 4.067 0.000 . 223 22 22 DG H5'' H 4.129 0.000 . 224 22 22 DG H8 H 6.791 0.001 . 225 23 23 DG H1 H 11.462 0.001 . 226 23 23 DG H1' H 5.561 0.004 . 227 23 23 DG H2' H 2.395 0.001 . 228 23 23 DG H2'' H 2.512 0.002 . 229 23 23 DG H3' H 4.921 0.000 . 230 23 23 DG H4' H 4.292 0.001 . 231 23 23 DG H5' H 4.062 0.001 . 232 23 23 DG H5'' H 4.175 0.007 . 233 23 23 DG H8 H 7.871 0.003 . 234 23 23 DG H21 H 5.752 0.003 . 235 23 23 DG H22 H 9.439 0.003 . 236 24 24 DG H1 H 10.362 0.000 . 237 24 24 DG H1' H 5.808 0.003 . 238 24 24 DG H2' H 1.405 0.007 . 239 24 24 DG H2'' H 1.943 0.001 . 240 24 24 DG H3' H 4.555 0.000 . 241 24 24 DG H4' H 4.399 0.000 . 242 24 24 DG H5' H 3.766 0.000 . 243 24 24 DG H5'' H 3.957 0.000 . 244 24 24 DG H8 H 7.294 0.003 . 245 25 25 DA H1' H 5.840 0.003 . 246 25 25 DA H2 H 7.240 0.001 . 247 25 25 DA H2' H 1.911 0.000 . 248 25 25 DA H2'' H 2.223 0.000 . 249 25 25 DA H3' H 4.792 0.000 . 250 25 25 DA H4' H 4.354 0.000 . 251 25 25 DA H5' H 3.008 0.000 . 252 25 25 DA H5'' H 3.906 0.000 . 253 25 25 DA H8 H 7.444 0.002 . 254 26 26 DA H1' H 5.913 0.001 . 255 26 26 DA H2 H 7.658 0.001 . 256 26 26 DA H2' H 2.414 0.001 . 257 26 26 DA H2'' H 2.202 0.001 . 258 26 26 DA H3' H 4.819 0.000 . 259 26 26 DA H4' H 4.539 0.000 . 260 26 26 DA H5' H 3.752 0.027 . 261 26 26 DA H5'' H 3.942 0.027 . 262 26 26 DA H8 H 7.958 0.002 . stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_9F0, 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 1 101 1 9F0 H5 H 5.803 0.000 . 2 101 1 9F0 H6 H 6.634 0.000 . 3 101 1 9F0 H8 H 6.634 0.000 . 4 101 1 9F0 H9 H 5.803 0.000 . 5 101 1 9F0 H10 H 6.976 0.000 . 6 101 1 9F0 H11 H 7.577 0.000 . 7 101 1 9F0 H13 H 7.577 0.000 . 8 101 1 9F0 H14 H 6.976 0.000 . 9 101 1 9F0 H15 H 6.432 0.000 . 10 101 1 9F0 H16 H 7.280 0.000 . 11 101 1 9F0 H18 H 7.280 0.000 . 12 101 1 9F0 H19 H 6.432 0.000 . 13 101 1 9F0 H23 H 6.781 0.000 . 14 101 1 9F0 H24 H 7.983 0.000 . 15 101 1 9F0 H26 H 7.983 0.000 . 16 101 1 9F0 H27 H 6.781 0.000 . 17 101 1 9F0 H28 H 7.654 0.000 . 18 101 1 9F0 H29 H 8.668 0.000 . 19 101 1 9F0 H31 H 8.668 0.000 . 20 101 1 9F0 H32 H 7.654 0.000 . 21 101 1 9F0 H33 H 7.244 0.000 . 22 101 1 9F0 H34 H 8.322 0.000 . 23 101 1 9F0 H36 H 8.322 0.000 . 24 101 1 9F0 H37 H 7.244 0.000 . 25 101 1 9F0 H41 H 5.745 0.003 . 26 101 1 9F0 H42 H 5.745 0.003 . 27 101 1 9F0 H43 H 5.429 0.000 . 28 101 1 9F0 H44 H 5.429 0.000 . 29 101 1 9F0 H45 H 6.803 0.001 . 30 101 1 9F0 H46 H 6.803 0.001 . 31 101 1 9F0 H47 H 5.983 0.000 . 32 101 1 9F0 H48 H 5.983 0.000 . 33 101 1 9F0 H49 H 6.803 0.001 . 34 101 1 9F0 H50 H 3.014 0.000 . 35 101 1 9F0 H51 H 2.813 0.001 . 36 101 1 9F0 H52 H 2.813 0.001 . 37 101 1 9F0 H53 H 3.014 0.000 . 38 101 1 9F0 H54 H 3.014 0.000 . 39 101 1 9F0 H55 H 2.813 0.001 . 40 101 1 9F0 H56 H 2.813 0.001 . 41 101 1 9F0 H57 H 3.014 0.000 . 42 101 1 9F0 H58 H 3.014 0.000 . 43 101 1 9F0 H59 H 2.813 0.001 . 44 101 1 9F0 H60 H 3.014 0.000 . 45 101 1 9F0 H61 H 2.813 0.001 . 46 101 1 9F0 H90 H 5.562 0.000 . 47 101 1 9F0 H91 H 6.193 0.002 . 48 101 1 9F0 H92 H 6.193 0.002 . 49 101 1 9F0 H9L H 3.261 0.002 . 50 101 1 9F0 H9M H 2.966 0.000 . 51 101 1 9F0 H9N H 2.966 0.000 . 52 101 1 9F0 H9O H 3.261 0.002 . 53 101 1 9F0 H9P H 3.261 0.002 . 54 101 1 9F0 H9Q H 2.966 0.000 . 55 101 1 9F0 H9R H 2.966 0.000 . 56 101 1 9F0 H9S H 3.261 0.002 . 57 101 1 9F0 H9T H 3.261 0.002 . 58 101 1 9F0 H9U H 2.966 0.000 . 59 101 1 9F0 H9V H 3.261 0.002 . 60 101 1 9F0 H9W H 2.966 0.000 . 61 101 1 9F0 H9X H 5.885 0.000 . 62 101 1 9F0 H9Y H 5.885 0.000 . 63 101 1 9F0 H9Z H 5.562 0.000 . 64 102 1 9F0 H5 H 6.772 0.001 . 65 102 1 9F0 H6 H 7.641 0.001 . 66 102 1 9F0 H8 H 7.641 0.001 . 67 102 1 9F0 H9 H 6.772 0.001 . 68 102 1 9F0 H10 H 6.701 0.002 . 69 102 1 9F0 H11 H 7.271 0.002 . 70 102 1 9F0 H13 H 7.271 0.002 . 71 102 1 9F0 H14 H 6.701 0.002 . 72 102 1 9F0 H15 H 6.570 0.001 . 73 102 1 9F0 H16 H 7.893 0.002 . 74 102 1 9F0 H18 H 7.893 0.001 . 75 102 1 9F0 H19 H 6.570 0.001 . 76 102 1 9F0 H23 H 7.454 0.001 . 77 102 1 9F0 H24 H 8.130 0.001 . 78 102 1 9F0 H26 H 8.130 0.001 . 79 102 1 9F0 H27 H 7.454 0.001 . 80 102 1 9F0 H28 H 7.104 0.002 . 81 102 1 9F0 H29 H 8.572 0.002 . 82 102 1 9F0 H31 H 8.572 0.002 . 83 102 1 9F0 H32 H 7.104 0.002 . 84 102 1 9F0 H33 H 7.661 0.001 . 85 102 1 9F0 H34 H 8.546 0.001 . 86 102 1 9F0 H36 H 8.546 0.001 . 87 102 1 9F0 H37 H 7.661 0.001 . 88 102 1 9F0 H41 H 5.660 0.000 . 89 102 1 9F0 H42 H 5.660 0.000 . 90 102 1 9F0 H43 H 5.486 0.012 . 91 102 1 9F0 H44 H 5.486 0.012 . 92 102 1 9F0 H45 H 6.720 0.001 . 93 102 1 9F0 H46 H 6.720 0.001 . 94 102 1 9F0 H47 H 6.095 0.014 . 95 102 1 9F0 H48 H 6.095 0.014 . 96 102 1 9F0 H49 H 6.720 0.001 . 97 102 1 9F0 H50 H 2.988 0.000 . 98 102 1 9F0 H51 H 2.794 0.005 . 99 102 1 9F0 H52 H 2.794 0.005 . 100 102 1 9F0 H53 H 2.988 0.000 . 101 102 1 9F0 H54 H 2.988 0.000 . 102 102 1 9F0 H55 H 2.794 0.005 . 103 102 1 9F0 H56 H 2.794 0.005 . 104 102 1 9F0 H57 H 2.988 0.000 . 105 102 1 9F0 H58 H 2.988 0.000 . 106 102 1 9F0 H59 H 2.794 0.005 . 107 102 1 9F0 H60 H 2.988 0.000 . 108 102 1 9F0 H61 H 2.794 0.005 . 109 102 1 9F0 H90 H 5.649 0.000 . 110 102 1 9F0 H91 H 6.242 0.000 . 111 102 1 9F0 H92 H 6.242 0.000 . 112 102 1 9F0 H9L H 3.234 0.001 . 113 102 1 9F0 H9M H 2.935 0.000 . 114 102 1 9F0 H9N H 2.935 0.000 . 115 102 1 9F0 H9O H 3.234 0.001 . 116 102 1 9F0 H9P H 3.234 0.001 . 117 102 1 9F0 H9Q H 2.935 0.000 . 118 102 1 9F0 H9R H 2.935 0.000 . 119 102 1 9F0 H9S H 3.234 0.001 . 120 102 1 9F0 H9T H 3.234 0.001 . 121 102 1 9F0 H9U H 2.935 0.000 . 122 102 1 9F0 H9V H 3.234 0.001 . 123 102 1 9F0 H9W H 2.935 0.000 . 124 102 1 9F0 H9X H 5.800 0.001 . 125 102 1 9F0 H9Y H 5.800 0.001 . 126 102 1 9F0 H9Z H 5.649 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H H-aliphatic stop_ _Sample_label $sample_2 _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 36160 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _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.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 1 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Data Height >> >> PH1a-H1b 6.976 7.577 61127932 >> PH1c-H1d 7.654 8.668 8460341 >> PH2a-H2b 6.432 7.280 50401412 >> PH2c-H2d 7.244 8.322 35075108 >> PH2m1-T14eMe 5.748 0.699 16256811 >> PH2m2-T13eMe 5.885 1.899 11113770 >> PH3a-H3b 5.803 6.634 25770046 >> PH3c-H3d 6.781 7.983 25802338 >> PHe1-Hn 3.015 6.801 519743264 >> PHe1-G23cH8 3.015 7.871 8313264 >> PHe1-G24cH8 3.015 7.297 10773330 >> PHe2-H1m1 3.266 5.983 53906668 >> PHe2-H1m2 3.260 6.194 20922614 >> PHe2-H2m1 3.257 5.743 238574496 >> PHe2-H2m2 3.259 5.885 163421312 >> PHe2-H3m1 3.260 5.429 52378200 >> PHe2-H3m2 3.262 5.562 145254032 >> PHe2-Hn 3.261 6.803 306155264 >> PHe2-G23cH8 3.263 7.870 8796784 >> PHe2-G24cH8 3.260 7.292 4662690 >> PHf1-Hn 2.811 6.804 528530240 >> PHf1-G23cH8 2.814 7.870 26060614 >> PHf2-Hn 2.964 6.803 522858144 >> PPH1a-H1b 6.699 7.273 65748568 >> PPH1a-G6cH8 6.701 7.580 42825428 >> PPH1a-A15eH2 6.701 7.262 60495728 >> PPH1b-A25eH8 7.271 7.441 41290496 >> PPH1c-H1d 7.103 8.572 232240880 >> PPH1c-A15eH2 7.103 7.262 76878400 >> PPH1c-G24cH8 7.108 7.294 80662824 >> PPH1c-A25eH8 7.104 7.444 51629812 >> PPH1d-T14eH2' 8.571 1.657 7863265 >> PPH1m1-T14eMe 6.121 0.703 10033171 >> PPH1n-T14eMe 6.764 0.699 4689981 >> PPH2a-H2b 6.575 7.914 113690056 >> PPH2a-G6cH8 6.574 7.583 35261784 >> PPH2a-A15eH2 6.575 7.261 52337604 >> PPH2a-A25eH2 6.578 7.240 40655804 >> PPH2a-A25eH8 6.575 7.444 25641910 >> PPH2a'-H2b' 6.553 7.881 127822552 >> PPH2b-T14eH6 7.911 7.106 13630313 >> PPH2b-A15eH2 7.910 7.265 28088066 >> PPH2c-H2d 7.661 8.543 515416160 >> PPH2c-A15eH2 7.661 7.262 89686152 >> PPH2d-G24cH8 8.541 7.297 43027252 >> PPH2m2-G12cH8 5.800 7.827 15308461 >> PPH3a-H3b 6.771 7.641 117786488 >> PPH3a-G6cH8 6.773 7.583 61559536 >> PPH3a-A25eH2 6.773 7.240 68013456 >> PPH3a-A25eH8 6.773 7.443 57195012 >> PPH3b-T13eH6 7.641 7.076 60436324 >> PPH3b-A25eH2 7.642 7.238 82445928 >> PPH3b-A25eH8 7.641 7.445 153824304 >> PPH3c-H3d 7.455 8.130 90609800 >> PPH3c-T13eH6 7.454 7.076 56756636 >> PPH3d-T13eH6 8.129 7.075 33147018 >> PPH3m1-T14eMe 5.465 0.700 10035720 >> PPH4c-H4d 7.408 8.388 85179680 >> PPHe1-Hn 2.987 6.720 204244768 >> PPHe1-G12cH8 2.988 7.824 6122769 >> PPHe1-T13eH6 2.987 7.075 12702961 >> PPHe1-T14eMe 2.988 0.699 10811617 >> PPHe1-G24cH8 2.988 7.297 11177177 >> PPHe2-H1m1 3.235 6.092 16531268 >> PPHe2-H1m2 3.233 6.242 41296928 >> PPHe2-H2m1 3.233 5.660 284884544 >> PPHe2-H2m2 3.233 5.801 187651600 >> PPHe2-H3m1 3.233 5.488 200430400 >> PPHe2-H3m2 3.233 5.649 267427872 >> PPHe2-Hn 3.235 6.718 120823264 >> PPHe2-T14eMe 3.236 0.699 7207116 >> PPHf1-Hn 2.789 6.720 206777008 >> PPHf1-T13eH6 2.798 7.076 7147367 >> PPHf1-T14eMe 2.804 0.700 7302102 >> PPHf1-G24cH8 2.796 7.297 6526870 >> PPHf2-Hn 2.935 6.720 189847840 >> PPHf2-T13eH6 2.935 7.076 11058756 >> PPHf2-T14eMe 2.935 0.699 6866042 >> PPPH1c-H1d 7.576 8.535 57292128 >> PPPH2a-H2b 6.244 6.981 36467992 >> PPPH2c-H1d 7.403 8.533 37779768 >> PPPH2d-H1d 8.388 8.532 117261304 >> PPPH3a-H3b 6.145 6.961 23563716 >> PPPH3c-H1d 6.971 8.531 28446772 >> PPPH3d-H1d 8.070 8.531 60439980 >> PPPH4b-H4d 6.633 8.152 14005178 >> PPPH4c-H4d 7.661 8.152 17689018 >> A1cH1'-H8 5.768 7.658 161440240 >> A1cH2'-H1' 2.025 5.771 63578616 >> A1cH2'-H8 2.025 7.658 88246688 >> A1cH2''-H1' 2.204 5.769 90990904 >> A1cH2''-H8 2.204 7.658 143788288 >> A1cH3'-H1' 4.572 5.769 37343848 >> A1cH3'-H8 4.573 7.657 44304336 >> A1cH4'-H1' 3.967 5.770 49516564 >> A1cH4'-H8 3.967 7.657 51604692 >> A1cH5'-H1' 3.868 5.770 31795464 >> A1cH5'-H8 3.872 7.657 23748184 >> A1cH5''-H8 3.459 7.657 16168840 >> A2cH1'-H8 5.637 7.663 57874896 >> A2cH1'-A3cH8 5.638 7.523 42026368 >> A2cH2'&H2''-H8 2.205 7.662 155891936 >>A2cH2'&H2''-A3cH8 2.206 7.523 71194016 >> A2cH3'-H8 4.700 7.663 23542694 >> A2cH4'-H8 4.095 7.662 49614148 >> A2cH5'-H8 3.778 7.662 19617792 >> A2cH5''-H8 4.060 7.661 54486604 >> A3cH1'-H8 5.623 7.522 45535124 >> A3cH2'-H1' 2.270 5.625 47057884 >> A3cH2'-H8 2.271 7.523 73150904 >> A3cH2''-H1' 2.144 5.625 60307952 >> A3cH2''-H8 2.145 7.523 56807440 >> A3cH3'-H1' 4.889 5.624 24300996 >> A3cH3'-H8 4.890 7.523 29316426 >> A3cH4'-H1' 4.221 5.624 30662288 >> A3cH4'-H8 4.221 7.523 11107487 >> A3cH5'&H5''-H8 4.066 7.524 21837590 >> G4cH1-G22cH8 11.435 6.792 10933527 >> G4cH1'-H8 4.887 6.794 66308644 >> G4cH1'-G5cH8 4.887 7.585 26363570 >> G4cH2'-H8 3.109 6.793 146362448 >> G4cH2''-H8 2.556 6.795 29305914 >> G4cH2''-G5cH8 2.556 7.584 78132960 >> G4cH3'-H8 4.569 6.794 31683694 >> G4cH4'-H8 3.851 6.795 12857514 >> G4cH5'-H8 3.641 6.793 7034057 >> G4cH5''-H8 3.413 6.793 44793036 >> G5cH1-G6cH8 11.397 7.581 5572661 >> G5cH1-G11cH8 11.397 7.746 8380572 >> G5cH1'-G4cH8 5.439 6.793 48130456 >> G5cH1'-H8 5.441 7.583 62811988 >> G5cH2'-H1' 2.320 5.440 18381016 >> G5cH2'-H8 2.321 7.584 113075376 >> G5cH2''-H1' 2.473 5.440 30616472 >> G5cH2''-H8 2.470 7.584 127386600 >> G5cH3'-H1' 4.797 5.447 17484252 >> G5cH3'-H8 4.797 7.584 64377508 >> G5cH4'-H8 4.075 7.584 44972432 >> G5cH5'-H8 3.517 7.583 8026068 >> G5cH5''-G4cH8 3.978 6.794 36149696 >> G5cH5''-H1' 3.985 5.441 21226604 >> G5cH5''-H8 3.971 7.583 49837900 >> G6cH1-G11cH8 10.923 7.746 8684895 >> G6cH1-G12cH8 10.923 7.829 4059378 >> G6cH1'-PPH2b 6.242 7.914 8610395 >> G6cH1'-PPH2c 6.239 7.659 40134228 >> G6cH1'-H8 6.241 7.581 34103208 >> G6cH2'-PPH2c 3.204 7.662 11387235 >> G6cH2'-H1' 3.202 6.241 40300100 >> G6cH2'-H8 3.203 7.581 60893588 >> G6cH2''-PPH2b' 2.795 7.879 33206798 >> G6cH2''-PPH2c 2.794 7.661 17597756 >> G6cH2''-PPH3b 2.795 7.639 12720995 >> G6cH2''-PPH3d 2.800 8.129 14033429 >> G6cH2''-PPPH3d 2.798 8.068 9423766 >> G6cH2''-H1' 2.794 6.242 47884388 >> G6cH2''-H8 2.788 7.581 42676044 >> G6cH3'-PPH2a' 5.213 6.554 5393943 >> G6cH3'-PPH3d 5.215 8.130 2046233 >> G6cH3'-PPPH3a 5.210 6.145 23950092 >> G6cH3'-H1' 5.218 6.241 18221266 >> G6cH3'-H8 5.215 7.582 12496181 >> G6cH4'-H8 4.589 7.585 34053196 >> G6cH5'-PPH3d 3.994 8.130 12451431 >> G6cH5'-PPH4d 3.994 8.389 7749816 >> G6cH5'-H8 3.994 7.581 53099340 >> G6cH5''-H8 3.828 7.582 20851628 >> T7cH1'-H6 6.371 7.767 61397040 >> T7cH2'-H1' 2.295 6.367 84706904 >> T7cH2'-H6 2.295 7.766 200672912 >> T7cH2''-H1' 2.536 6.368 150166112 >> T7cH2''-H6 2.536 7.767 151852592 >> T7cH3'-H6 4.709 7.767 23006884 >> T7cH4'-H1' 4.448 6.369 40929428 >> T7cH4'-H6 4.448 7.768 18467720 >> T7cH5'-H1' 4.216 6.367 21318012 >> T7cH5'-H6 4.216 7.767 61002236 >> T7cH5''-H1' 4.041 6.371 18476130 >> T7cH5''-H6 4.040 7.767 46904360 >> T7cMe-H1' 1.911 6.369 14414575 >> T7cMe-H6 1.911 7.766 251098512 >> T8cH1'-H6 6.556 7.940 40661624 >> T8cH2'&H2''-H1' 2.538 6.556 115408960 >> T8cH2'&H2''-H6 2.538 7.940 139684800 >> T8cH3'-H1' 5.030 6.559 25956792 >> T8cH3'-H6 5.032 7.941 38246360 >> T8cH4'-H1' 4.587 6.557 27762168 >> T8cH4'-H6 4.588 7.941 12662935 >> T8cH5'-H1' 4.199 6.559 14285393 >> T8cH5'-H6 4.201 7.940 30653884 >> T8cH5''-H1' 4.099 6.557 16352808 >> T8cH5''-H6 4.100 7.940 23915520 >> T8cMe-T7cH1' 2.037 6.369 20361114 >> T8cMe-H1' 2.038 6.556 9934345 >> T8cMe-H6 2.038 7.940 122347792 >> A9cH1'-H2 6.244 7.961 -3048573 >> A9cH1'-H8 6.246 8.155 24654570 >> A9cH2'&H2''-H1' 2.267 6.246 113478584 >> A9cH2'&H2''-H8 2.267 8.155 90881864 >> A9cH3'-H1' 4.782 6.245 40438668 >> A9cH3'-H8 4.781 8.155 31299044 >> A9cH4'-H1' 4.470 6.245 26628540 >> A9cH4'-H8 4.470 8.156 7724989 >> A9cH5'&H5''-H1' 4.097 6.244 55668520 >> A9cH5'&H5''-H8 4.098 8.154 32572754 >> G10cH1-G4cH8 11.778 6.794 6468674 >> G10cH1-A21cH2 11.778 7.411 5548120 >> G10cH1'-H8 5.695 7.391 135830592 >> G10cH1'-G11cH8 5.695 7.743 23402504 >> G10cH2'-H1' 2.670 5.701 37095596 >> G10cH2'-H8 2.669 7.388 18500532 >> G10cH2'-G11cH8 2.669 7.747 60028680 >> G10cH2''-H1' 3.167 5.696 79032160 >> G10cH2''-H8 3.166 7.388 7213909 >> G10cH2''-G11cH8 3.165 7.745 34513068 >> G10cH3'-H1' 4.719 5.696 42822568 >> G10cH3'-H8 4.720 7.389 4391923 >> G10cH3'-G11cH8 4.725 7.746 27122272 >> G10cH4'-H1' 4.245 5.698 45032120 >> G10cH4'-H8 4.245 7.389 17811128 >> G10cH5'-H8 3.962 7.390 41086356 >> G10cH5''-H1' 4.129 5.696 78396872 >> G10cH5''-H8 4.129 7.389 50178380 >> G11cH1-G17cH8 12.142 7.256 9358933 >> G11cH1'-H8 5.420 7.748 18972978 >> G11cH1'-G12cH8 5.419 7.828 18063880 >> G11cH2'&H2''-H1' 2.366 5.419 37980740 >> G11cH2'&H2''-H8 2.366 7.746 194507344 >>G11cH2'&H2''-G12cH8 2.366 7.828 90647440 >> G11cH3'-H1' 4.905 5.419 16559935 >> G11cH3'-H8 4.904 7.747 55343484 >> G11cH3'-G12cH8 4.902 7.829 61438032 >> G11cH4'-H1' 4.247 5.417 20893028 >> G11cH4'-H8 4.247 7.746 41873328 >> G11cH5'&H5''-H1' 4.133 5.419 17154756 >> G11cH5'&H5''-H8 4.134 7.746 61528896 >> G12cH1-G16cH8 11.218 6.833 5246655 >> G12cH1-G17cH8 11.219 7.260 8186089 >> G12cH1'-PPH1c 6.109 7.103 42444684 >> G12cH1'-PPH2d 6.109 8.543 6862316 >> G12cH1'-H8 6.108 7.828 22443566 >> G12cH2'-H1' 1.791 6.109 12876297 >> G12cH2'-H8 1.784 7.830 15963790 >> G12cH2''-H1' 2.329 6.109 47202336 >> G12cH2''-H8 2.329 7.829 82122208 >> G12cH3'-H1' 4.913 6.109 39486072 >> G12cH3'-H8 4.913 7.828 59748540 >> G12cH5'-H1' 4.139 6.109 31380954 >> G12cH5'-H8 4.137 7.825 32188962 >> G12cH5''-H1' 3.753 6.109 17872068 >> G12cH8-PPH2c 7.830 7.661 78082400 >> T13cH2''-PPPH2a 2.036 6.243 40241756 >> T13cH2''-H1' 2.039 5.801 62587088 >> T13cH4'-H6 4.497 7.402 24341088 >> T13eH1'-PPH2a 5.282 6.575 18085470 >> T13eH1'-PPH3b 5.287 7.642 8023275 >> T13eH1'-PPH3c 5.285 7.452 13394217 >> T13eH1'-PPH4c 5.283 7.402 8669224 >> T13eH1'-PPPH2b 5.287 6.981 13725239 >> T13eH1'-PPPH3a 5.285 6.144 30411312 >> T13eH1'-H6 5.286 7.075 54818664 >> T13eH1'-A15eH8 5.288 7.553 6863461 >> T13eH1'-A26eH2 5.285 7.657 10210622 >> T13eH2'-H6 2.249 7.074 75884952 >> T13eH2'-A26eH2 2.248 7.658 121163440 >> T13eH2''-H6 2.308 7.076 60590440 >> T13eH2''-A26eH2 2.306 7.658 97781448 >> T13eH3-A25eH2 12.597 7.239 6906825 >> T13eH3'-PPH3a 4.328 6.773 9996385 >> T13eH3'-PPH3c 4.328 7.455 8990381 >> T13eH3'-H6 4.330 7.075 47112324 >> T13eH3'-A15eH8 4.328 7.550 13316744 >> T13eH3'-A26eH2 4.329 7.658 14813313 >> T13eH4'-PPH3c 3.998 7.455 18762220 >> T13eH4'-H6 4.000 7.077 29049754 >> T13eH4'-A26eH2 4.000 7.658 47847504 >> T13eH5'-PPH3c 3.078 7.455 13462026 >> T13eH5'-H6 3.079 7.076 27853650 >> T13eH5'-A26eH2 3.079 7.658 10811459 >> T13eH5''-PPH3c 3.766 7.454 8546660 >> T13eH5''-H6 3.765 7.077 31526898 >> T13eH6-PPH3c 7.075 7.454 54106064 >> T13eMe-PPH1m2 1.900 6.241 12665639 >> T13eMe-PPH2m2 1.897 5.799 34024564 >> T13eMe-PPH3a 1.900 6.772 8097820 >> T13eMe-PPH3b 1.900 7.641 45451648 >> T13eMe-PPH3c 1.897 7.456 46634556 >> T13eMe-PPH3d 1.900 8.128 69086456 >> T13eMe-H6 1.900 7.074 150634288 >> T13eMe-A26eH2 1.901 7.660 43209992 >> T14bH2'-H6 1.163 6.575 24705606 >> T14bH2''-H6 2.034 6.570 8732915 >> T14bH4'-H6 3.970 6.572 11956771 >> T14bMe-H6 1.109 6.575 30286602 >> T14cH5''-H1' 3.373 5.570 56611148 >> T14dH2'-H1' 2.244 5.287 9433617 >> T14eH1'-PPH1d 6.263 8.572 57965484 >> T14eH1'-PPH3c 6.263 7.454 49248712 >> T14eH1'-PPPH2d 6.263 8.387 5209962 >> T14eH1'-H6 6.264 7.106 217308912 >> T14eH1'-Me 6.265 0.699 51395896 >> T14eH1'-A15eH8 6.261 7.550 24350590 >> T14eH1'-A26cH8 6.264 7.959 -2459711 >> T14eH2'-PH1m2 1.657 6.198 24603888 >> T14eH2'-PPH1d 1.658 8.572 7565646 >> T14eH2'-H1' 1.654 6.263 18274312 >> T14eH2'-H6 1.657 7.104 27897820 >> T14eH2'-Me 1.653 0.702 11364256 >> T14eH2'-A26cH8 1.655 7.956 -189348 >> T14eH2''-PH1m2 2.456 6.199 41830696 >> T14eH2''-PPH1d 2.460 8.572 4829197 >> T14eH2''-H6 2.461 7.106 28765502 >> T14eH2''-Me 2.457 0.706 6050722 >> T14eH2''-A26cH8 2.459 7.957 49186924 >> T14eH3-A25eH8 13.345 7.442 28810790 >> T14eH3'-PPH1d 5.043 8.573 13704347 >> T14eH3'-H1' 5.042 6.263 17409836 >> T14eH3'-H6 5.043 7.105 28021424 >> T14eH3'-Me 5.042 0.700 35000132 >> T14eH3'-A26cH8 5.044 7.959 8762614 >> T14eH4'-PPH1d 4.442 8.572 4916141 >> T14eH4'-H6 4.443 7.105 25045238 >> T14eH4'-A26cH8 4.443 7.953 7571818 >> T14eH5'-PPH1d 3.656 8.572 17735480 >> T14eH5'-H6 3.654 7.108 21127782 >> T14eH5'-A15eH8 3.658 7.551 35889824 >> T14eH5'-A26cH8 3.656 7.957 -2248370 >> T14eH5''-H6 3.966 7.106 25890464 >> T14eH5''-A26cH8 3.968 7.956 20665914 >> T14eH6-PPH1d 7.106 8.576 204191648 >> T14eMe-PH1m2 0.698 6.199 111632560 >> T14eMe-PPH1d 0.698 8.572 53166512 >> T14eMe-PPH4c 0.699 7.402 63579908 >> T14eMe-H1' 0.698 6.263 63331964 >> T14eMe-H6 0.698 7.105 82932992 >> A15bH1'-H8 6.163 7.653 36988844 >> A15cH1'-H8 5.976 7.574 43421412 >> A15cH2'-H1' 2.149 5.980 20505018 >> A15cH2''-H1' 2.455 5.979 44235732 >> A15cH4'-H1' 4.226 5.982 24453264 >> A15dH1'-PPPH2d 5.892 8.388 22744060 >> A15dH1'-H8 5.893 7.448 19206920 >> A15eH1'-PPH1d 6.255 8.570 54689756 >> A15eH1'-H2 6.264 7.261 22786458 >> A15eH1'-H8 6.249 7.551 25983474 >> A15eH1'-G16cH8 6.259 6.828 15466644 >> A15eH2'-H8 1.424 7.550 52426568 >> A15eH2''-H8 2.241 7.550 89667880 >> A15eH3'-PPH1d 5.107 8.572 5880348 >> A15eH3'-T14eH6 5.104 7.104 10603029 >> A15eH3'-H1' 5.106 6.260 12715805 >> A15eH3'-H8 5.107 7.547 19508410 >> A15eH4'-PPH1d 4.411 8.573 12782840 >> A15eH4'-H8 4.411 7.549 35778404 >> A15eH4'-G16cH8 4.405 6.826 7392022 >> A15eH5'-PPH1d 3.081 8.572 70269136 >> A15eH5'-T14eH1' 3.086 6.263 69090576 >> A15eH5'-T14eH6 3.084 7.106 59224996 >> A15eH5'-T14eMe 3.083 0.699 10629758 >> A15eH5'-H8 3.078 7.553 24329094 >> A15eH5'-G16cH8 3.079 6.826 161013712 >> A15eH5''-PPH1d 3.757 8.573 22701464 >> A15eH5''-T14eH1' 3.753 6.266 24317958 >> A15eH5''-T14eH6 3.758 7.104 67556336 >> A15eH5''-H8 3.753 7.551 31042586 >> G16cH1-G23cH8 10.952 7.877 1476213 >> G16cH1-G24cH8 10.952 7.290 7436038 >> G16cH1'-PPH3d 5.707 8.130 24798802 >> G16cH1'-H8 5.710 6.820 114740632 >> G16cH2'-H1' 2.256 5.720 34214496 >> G16cH2''-H1' 2.004 5.717 21633810 >> G16cH3'-PPH3d 4.854 8.128 10621185 >> G16cH3'-PPPH3a 4.852 6.145 7544309 >> G16cH3'-H1' 4.853 5.712 14764774 >> G16cH3'-H8 4.853 6.828 7105474 >> G16cH3'-G17cH8 4.854 7.259 16359061 >> G16cH4'-H1' 4.400 5.709 18157190 >> G16cH4'-G17cH1' 4.401 5.639 15351308 >> G16cH4'-G17cH8 4.404 7.259 24197468 >> G16cH5'-PPH3d 4.003 8.130 13679980 >> G16cH5'-H1' 4.003 5.711 60344036 >> G16cH5'-H8 4.003 6.827 26321732 >> G16cH5''-PPH3d 4.067 8.130 13635649 >> G16cH5''-PPH4d 4.067 8.388 7316630 >> G16cH5''-H1' 4.067 5.710 79299248 >> G16cH5''-H8 4.067 6.828 30815792 >> G17cH1-G23cH8 10.746 7.881 4383728 >> G17cH1'-H8 5.637 7.260 274228096 >> G17cH2'-H1' 2.293 5.637 52331724 >> G17cH2'-H8 2.294 7.260 54219448 >> G17cH2''-H1' 2.216 5.637 91231408 >> G17cH2''-H8 2.216 7.259 63670260 >> G17cH3'-H1' 4.828 5.639 27858414 >> G17cH3'-H8 4.824 7.259 27144408 >> G17cH3'-G18cH8 4.825 7.659 59125836 >> G17cH4'-H8 4.127 7.257 46526052 >> G17cH5'&H5''-H8 4.066 7.259 89306368 >> G18cH1-G10cH8 11.607 7.385 7827341 >> G18cH1-G17cH8 11.606 7.259 5837172 >> G18cH1-A21cH2 11.606 7.411 9374733 >> G18cH1'-G17cH8 5.986 7.257 28123346 >> G18cH1'-H8 5.988 7.659 57354252 >> G18cH2'&H2''-H1' 2.642 5.987 126723384 >> G18cH2'&H2''-H8 2.647 7.659 113831944 >> G18cH3'-H1' 5.079 5.990 45793508 >> G18cH3'-H8 5.080 7.660 38188740 >> G18cH4'-G17cH8 4.391 7.259 24044794 >> G18cH4'-H1' 4.391 5.987 57046136 >> G18cH4'-H8 4.388 7.660 20958770 >> G18cH5'-H1' 4.064 5.988 33813592 >> G18cH5'-H8 4.070 7.658 56680320 >> G18cH5''-H1' 4.117 5.992 34403260 >> G18cH5''-H8 4.116 7.660 47138220 >> T19cH1'-H6 6.285 7.757 87436496 >> T19cH2'-H1' 2.331 6.285 128450536 >> T19cH2'-H6 2.331 7.756 280437600 >> T19cH2''-H1' 2.463 6.285 190487120 >> T19cH2''-H6 2.463 7.757 164834160 >> T19cH3'-H1' 4.866 6.285 44528680 >> T19cH3'-H6 4.867 7.757 71484008 >> T19cH4'-H1' 4.352 6.283 61059272 >> T19cH4'-H6 4.354 7.759 27632162 >> T19cH5'-H1' 4.150 6.283 19711154 >> T19cH5'-H6 4.148 7.757 68876888 >> T19cH5''-H1' 4.210 6.285 15845041 >> T19cH5''-H6 4.210 7.757 63627904 >> T19cMe-H1' 1.864 6.285 16617149 >> T19cMe-H6 1.864 7.757 335929408 >> T20cH1'-H6 5.795 6.870 52296568 >> T20cH1'-A21cH8 5.796 7.973 18040806 >> T20cH2'-H1' 0.916 5.796 12890616 >> T20cH2'-H6 0.918 6.870 29671892 >> T20cH2''-H1' 1.541 5.796 32617370 >> T20cH2''-H6 1.541 6.870 27289646 >> T20cH3'-H1' 4.602 5.796 29495098 >> T20cH3'-H6 4.602 6.870 14698812 >> T20cH4'-H1' 4.067 5.796 76351272 >> T20cH4'-H6 4.068 6.869 15603195 >> T20cH5'&H5''-H1' 3.881 5.796 32940330 >> T20cH5'&H5''-H6 3.882 6.869 17057812 >> T20cMe-H6 1.074 6.870 55655788 >> A21cH1'-H8 6.036 7.973 26362238 >> A21cH2'-H1' 2.866 6.046 49660236 >> A21cH2'-H8 2.872 7.971 48680452 >> A21cH2''-H1' 2.690 6.043 100410800 >> A21cH2''-H8 2.689 7.972 49188080 >> A21cH3'-H1' 4.959 6.043 25644894 >> A21cH3'-H8 4.955 7.976 27415144 >> A21cH4'-H1' 4.366 6.043 14744815 >> A21cH4'-H8 4.366 7.972 8145468 >> A21cH5'-H8 3.979 7.974 19206306 >> A21cH5''-H1' 4.135 6.043 46132156 >> G22cH1-G18cH8 10.894 7.659 5970610 >> G22cH1-A21cH1' 10.894 6.048 12135195 >> G22cH1-A21cH2 10.894 7.411 18295044 >> G22cH1-A21cH8 10.893 7.972 3951793 >> G22cH1'-H8 5.810 6.791 232965408 >> G22cH1'-G23cH8 5.803 7.873 49557044 >> G22cH2'-H1' 2.759 5.801 100876112 >> G22cH2'-H8 2.759 6.791 225136784 >> G22cH2'-G23cH8 2.759 7.871 56207176 >> G22cH2''-H1' 3.355 5.803 148246272 >> G22cH2''-H8 3.352 6.791 103367344 >> G22cH2''-G23cH8 3.344 7.869 39690944 >> G22cH3'-H1' 4.873 5.807 23226752 >> G22cH3'-H8 4.871 6.792 63030660 >> G22cH3'-G23cH8 4.879 7.869 35453252 >> G22cH4'-H8 4.564 6.790 32391130 >> G22cH4'-G23cH8 4.563 7.867 21716794 >> G22cH5'-H1' 4.068 5.807 93294344 >> G22cH5'-H8 4.067 6.790 50887484 >> G22cH5''-H1' 4.129 5.817 73405240 >> G22cH5''-H8 4.129 6.791 37887632 >> G23cH1-G5cH8 11.462 7.584 7930465 >> G23cH1'-G22cH8 5.556 6.791 98702608 >> G23cH1'-H8 5.556 7.872 55400512 >> G23cH1'-G24cH8 5.556 7.290 53359108 >> G23cH2'-H1' 2.395 5.568 17284868 >> G23cH2'-H8 2.396 7.870 27017974 >> G23cH2'-G24cH8 2.393 7.289 38639868 >> G23cH2''-H1' 2.512 5.568 70488080 >> G23cH2''-H8 2.515 7.872 104391400 >> G23cH2''-G24cH8 2.509 7.291 50862912 >> G23cH3'-H1' 4.921 5.562 23524660 >> G23cH3'-H8 4.921 7.868 44305152 >> G23cH3'-G24cH8 4.920 7.290 9800146 >> G23cH4'-G22cH8 4.293 6.791 22982188 >> G23cH4'-H1' 4.291 5.563 30913224 >> G23cH4'-H8 4.291 7.872 13551471 >> G23cH5'-H1' 4.062 5.561 35547316 >> G23cH5'-H8 4.061 7.872 31373126 >> G23cH5'-G24cH8 4.063 7.293 33282666 >> G23cH5''-H1' 4.168 5.563 27147056 >> G23cH5''-H8 4.182 7.871 21130178 >> G23cH8-G17cH1 7.870 10.744 2864508 >> G24cH1-G5cH8 10.362 7.585 5174078 >> G24cH1-G6cH8 10.362 7.581 5174078 >> G24cH1'-PPH1a 5.808 6.702 36800764 >> G24cH1'-PPH1b 5.810 7.272 42875740 >> G24cH1'-PPH1c 5.808 7.105 23079854 >> G24cH1'-PPH1d 5.804 8.568 14387926 >> G24cH1'-H8 5.806 7.290 53311052 >> G24cH1'-A25cH8 5.808 7.655 86773568 >> G24cH2'-PPH1c 1.405 7.104 9275421 >> G24cH2'-PPH1d 1.405 8.572 1526195 >> G24cH2'-H1' 1.395 5.814 17346006 >> G24cH2'-H8 1.414 7.298 23077644 >> G24cH2''-PPH1b 1.945 7.272 16848262 >> G24cH2''-PPH1d 1.943 8.569 -2947580 >> G24cH2''-H1' 1.941 5.805 41710700 >> G24cH2''-H8 1.944 7.293 27758938 >> G24cH3'-H8 4.555 7.296 11888420 >> G24cH4'-H8 4.399 7.299 24101808 >> G24cH5'-H8 3.766 7.300 12696083 >> G24cH5''-PPH4d 3.958 8.388 5916593 >> G24cH5''-PPPH4d 3.957 8.152 3170006 >> G24cH5''-H8 3.957 7.295 26272526 >> G24cH8-PPH1d 7.293 8.572 15334406 >> G24cH8-PPPH1d 7.291 8.535 48047320 >> A25cH1'-A26cH8 5.844 7.960 27906116 >> A25cH2'-H1' 2.479 5.844 98610856 >> A25cH2''-H1' 2.256 5.844 128712560 >> A25cH2''-A26cH8 2.255 7.959 36004408 >> A25cH3'-PPH3a 4.824 6.772 19051320 >> A25cH3'-H1' 4.824 5.844 55602836 >> A25cH3'-H8 4.825 7.655 59125836 >> A25cH4'-H1' 4.093 5.841 80447944 >> A25cH5'&H5''-H1' 3.979 5.843 78918776 >> A25eH1'-PPH1a 5.837 6.704 30748116 >> A25eH1'-PPH1b 5.838 7.268 32733660 >> A25eH1'-PPH1c 5.843 7.105 13017141 >> A25eH1'-PPH3b 5.844 7.642 55027584 >> A25eH1'-PPH3d 5.841 8.131 34460772 >> A25eH1'-H2 5.837 7.240 23327362 >> A25eH1'-H8 5.837 7.442 23302734 >> A25eH2-A26eH2 7.240 7.658 95599288 >> A25eH2'-H8 1.911 7.448 42601876 >> A25eH2''-H8 2.223 7.445 23496666 >> A25eH2''-A26cH8 2.222 7.960 60796460 >> A25eH3'-H8 4.792 7.442 8145062 >> A25eH3'-A26cH8 4.792 7.959 7728843 >> A25eH4'-H8 4.354 7.445 10258113 >> A25eH5'-H8 3.008 7.442 9105927 >> A25eH5''-H8 3.906 7.443 9639622 >> A26cH1'-H8 5.912 7.958 38982240 >> A26cH1'-A26eH2 5.912 7.657 30171004 >> A26cH2'-H1' 2.413 5.914 61640148 >> A26cH2'-H8 2.414 7.959 87403664 >> A26cH2''-H1' 2.201 5.915 94152560 >> A26cH2''-H8 2.203 7.959 66033240 >> A26cH3'-H8 4.819 7.958 11004162 >> A26cH5'&H5''-H1' 3.935 5.911 14987986 >> A26cH5'&H5''-H8 3.989 7.958 24369136 >> A26cH8-A25eH2 7.960 7.240 24712256 >>; >> >> 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 >> >> 2 . . H 1 H-aliphatic . . 20 ppm . . . 4.7 . . 36160 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H H-aliphatic stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 36160 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 4 >> _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 1 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Data Height >> >> PH1a-H1b 6.892 7.495 500282 >> PH1c-H1d 7.554 8.568 289025 >> PH2a-H2b 6.333 7.145 255882 >> PH2c-H2d 7.141 8.207 416967 >> PH3a-H3b 5.694 6.482 147388 >> PH3c-H3d 6.687 7.874 385262 >> PHe1-T8cMe 2.901 1.938 131286 >> PHe2-Hn 3.155 6.734 1684517 >> PHe2-T8cMe 3.166 1.939 147400 >> PHe2-T13eMe 3.180 1.798 193633 >> PHf1-T8cMe 2.702 1.934 102476 >> PHf2-T8cMe 2.865 1.935 151539 >> PPH1a-H1b 6.591 7.149 343814 >> PPH1c-H1d 6.994 8.470 2289508 >> PPH2a-H2b 6.464 7.798 1023230 >> PPH2a'-H2b' 6.444 7.772 973954 >> PPH2c-H2d 7.551 8.441 5521300 >> PPH2c'-H2d' 7.161 8.278 493231 >> PPH3a-H3b 6.665 7.525 881473 >> PPH3c-H3d 7.339 8.021 827194 >> PPH4c-H4d 7.313 8.280 1232759 >> PPHe1-Hn 2.874 6.657 1609310 >> PPHe1-T13eMe 2.877 1.800 185782 >> PPHe2-H1m2 3.120 6.133 127775 >> PPHe2-H2m1 3.120 5.586 949349 >> PPHe2-H2m2 3.118 5.715 481897 >> PPHe2-Hn 3.121 6.655 1027784 >> PPHf1-H1m1 2.687 6.021 170357 >> PPHf1-T13eMe 2.691 1.805 144027 >> PPHf2-Hn 2.828 6.657 1549405 >> PPHf2-T13eMe 2.825 1.798 37278 >> PPPH1a-H1b 6.336 7.089 259638 >> PPPH1c-H1d 7.493 8.429 609676 >> PPPH2a-H2b 6.145 6.895 203438 >> PPPH2c-H1d 7.302 8.432 231196 >> PPPH2d-H1d 8.278 8.427 370733 >> PPPH3a-H3b 6.036 6.895 172280 >> PPPH3c-H1d 6.879 8.430 242149 >> PPPH3d-H1d 7.946 8.429 878541 >> PPPH4c-H4d 7.597 8.058 171053 >> A1cH1'-H8 5.649 7.526 959480 >> A1cH2'-H8 1.915 7.527 459084 >> A1cH2''-H8 2.112 7.526 707667 >> A1cH3'-H8 4.476 7.525 261680 >> A1cH4'-H8 3.873 7.527 329956 >> A1cH5'-H8 3.677 7.526 147868 >> A1cH5''-H8 3.346 7.526 95731 >> A2cH1'-H8 5.497 7.561 363205 >> A2cH2'&H2''-H8 2.104 7.562 1035763 >> A2cH3'-H8 4.608 7.561 321114 >> A2cH4'-H8 4.007 7.564 363326 >> A2cH5'-H8 3.866 7.564 312462 >> A2cH5''-H8 3.951 7.564 359844 >> A3cH1'-H8 5.491 7.399 276409 >> A3cH2'-H8 2.115 7.398 469834 >> A3cH2''-H8 2.009 7.398 270366 >> A3cH3'-H8 4.779 7.400 285851 >> A3cH4'-H8 4.132 7.398 126168 >> A3cH5'&H5''-H8 3.978 7.399 211003 >> G4cH1-G22cH8 11.330 6.693 38351 >> G4cH1'-H8 4.774 6.679 423886 >> G4cH1'-G5cH8 4.774 7.487 336305 >> G4cH2'-H8 2.961 6.682 667506 >> G4cH2''-H8 2.453 6.682 163919 >> G4cH3'-H8 4.478 6.682 154172 >> G4cH4'-H8 3.783 6.682 98139 >> G4cH5'-H8 3.570 6.686 88697 >> G4cH5''-H8 3.357 6.684 119749 >> G5cH1-G4cH1 11.309 11.331 992020 >> G5cH1-G10cH1 11.311 11.703 90213 >> G5cH1-G11cH8 11.310 7.647 54934 >> G5cH1'-H8 5.324 7.487 360951 >> G5cH2'-H8 2.212 7.492 718566 >> G5cH2''-H8 2.359 7.490 809563 >> G5cH3'-H8 4.706 7.498 1709606 >> G5cH4'-H8 3.983 7.497 314609 >> G5cH5'-H8 3.373 7.496 101508 >> G5cH5''-H8 3.871 7.498 323387 >> G6cH1-G5cH1 10.832 11.309 57494 >> G6cH1-G11cH8 10.832 7.644 52983 >> G6cH1'-PPH2a 6.147 6.463 172279 >> G6cH1'-PPH2c 6.146 7.532 223244 >> G6cH1'-PPH3a 6.148 6.665 361032 >> G6cH1'-H8 6.147 7.489 269210 >> G6cH2'-H8 3.101 7.493 327072 >> G6cH2''-H8 2.705 7.488 239401 >> G6cH3'-H8 5.118 7.494 58502 >> G6cH4'-H8 4.483 7.494 281709 >> G6cH5'-H8 3.910 7.491 336628 >> G6cH5''-H8 3.736 7.493 153173 >> T7cH1'-H6 6.268 7.669 461596 >> T7cH2'-H6 2.208 7.669 1059865 >> T7cH2''-H6 2.433 7.669 930791 >> T7cH3'-H6 4.603 7.668 474082 >> T7cH4'-H6 4.358 7.668 143217 >> T7cH5'-H6 4.124 7.668 492748 >> T7cH5''-H6 3.949 7.668 355784 >> T7cMe-H6 1.808 7.669 1608962 >> T8cH1'-H6 6.474 7.858 305899 >> T8cH2'&H2''-H6 2.442 7.853 909028 >> T8cH3'-H6 4.934 7.857 252618 >> T8cH4'-H6 4.500 7.857 133765 >> T8cH5'&H5''-H6 4.115 7.857 222394 >> T8cMe-H6 1.938 7.854 755460 >> A9cH1'-H8 6.156 8.073 199159 >> A9cH2'&H2''-H8 2.143 8.071 883502 >> A9cH3'-H8 4.692 8.069 769582 >> A9cH4'-H8 4.370 8.071 74640 >> A9cH5'&H5''-H8 3.997 8.070 318293 >> G10cH1-A21cH2 11.703 7.302 40117 >> G10cH1'-H8 5.599 7.301 878365 >> G10cH1'-G11cH8 5.599 7.643 161984 >> G10cH2'-H8 2.557 7.303 119042 >> G10cH2'-G11cH8 2.556 7.647 409971 >> G10cH2''-G11cH8 3.061 7.647 201631 >> G10cH3'-H8 4.618 7.300 76916 >> G10cH4'-H8 4.141 7.301 127380 >> G10cH5'-H8 3.853 7.303 483354 >> G10cH5''-H8 4.017 7.301 319904 >> G11cH1-G17cH8 12.062 7.163 71623 >> G11cH1'-H8 5.304 7.648 122300 >> G11cH1'-G12cH8 5.304 7.769 141481 >> G11cH2'&H2''-H8 2.251 7.648 1474711 >> G11cH3'-H8 4.816 7.648 328562 >> G11cH4'-H8 4.147 7.647 282275 >> G11cH5'&H5''-H8 4.023 7.648 364067 >> G12cH1-G11cH1 11.125 12.063 72463 >> G12cH1-G17cH8 11.125 7.163 43025 >> G12cH1'-H8 6.028 7.771 460966 >> G12cH2'-H8 2.449 7.773 638671 >> G12cH2''-H8 1.693 7.773 146166 >> G12cH3'-H8 4.821 7.772 515274 >> G12cH4'-H8 4.378 7.773 179650 >> G12cH5'-H8 4.037 7.773 286398 >> G12cH5''-H8 3.638 7.772 48342 >> T13eH1'-PPH2a 5.172 6.464 143722 >> T13eH1'-H6 5.165 6.979 449323 >> T13eH1'-A26eH2 5.165 7.524 119732 >> T13eH2'-H6 2.134 6.978 490912 >> T13eH2''-H6 2.213 6.978 393743 >> T13eH3'-H6 4.220 6.978 391282 >> T13eH4'-H6 3.904 6.979 258380 >> T13eH5'-H6 2.965 6.979 431368 >> T13eH5''-H6 3.665 6.980 323353 >> T13eMe-PPH3b 1.793 7.530 358243 >> T13eMe-PPH3c 1.804 7.337 387716 >> T13eMe-PPH3d 1.800 8.018 820854 >> T13eMe-H6 1.797 6.979 1248938 >> T13eMe-A26eH2 1.794 7.525 358243 >> T14eH1'-H6 6.150 6.998 1561307 >> T14eH1'-A15eH8 6.149 7.448 222165 >> T14eH2'-H6 1.559 6.997 193989 >> T14eH2''-H6 2.370 6.997 187879 >> T14eH3-PPPH2c 13.295 7.300 61925 >> T14eH3-A25eH8 13.285 7.345 512179 >> T14eH3'-H6 4.946 6.999 214912 >> T14eH3'-Me 4.948 0.574 495909 >> T14eH4'-H6 4.355 7.004 233510 >> T14eH5'-H6 3.550 6.997 166706 >> T14eH5''-H6 3.849 6.999 187324 >> T14eMe-PPH1d 0.573 8.472 662346 >> T14eMe-PPH1m2 0.573 6.132 196731 >> T14eMe-H6 0.573 6.996 719511 >> T14eMe-A25eH8 0.570 7.343 92036 >> A15cH1'-H8 5.874 7.476 364119 >> A15eH1'-H2 6.142 7.152 139781 >> A15eH1'-H8 6.145 7.450 222165 >> A15eH1'-G16cH8 6.147 6.734 135929 >> A15eH2'-H8 1.322 7.449 415884 >> A15eH2''-H8 2.123 7.450 701829 >> A15eH3'-H8 4.995 7.451 269857 >> A15eH4'-H8 4.308 7.451 424125 >> A15eH5'-H8 2.958 7.449 284147 >> A15eH5''-H8 3.647 7.450 289709 >> G16cH1-G23cH8 10.859 7.774 38064 >> G16cH1'-H8 5.627 6.747 522920 >> G16cH2'-H1' 1.908 5.627 131229 >> G16cH2''-H1' 1.553 5.627 -11812 >> G16cH3'-H8 4.772 6.750 161081 >> G16cH4'-G17cH8 4.317 7.163 221779 >> G16cH5'-H8 3.873 6.750 137099 >> G16cH5''-H8 3.962 6.751 175441 >> G17cH1'-H8 5.546 7.164 1655743 >> G17cH2'-H8 2.186 7.163 314451 >> G17cH2''-H8 2.119 7.163 417977 >> G17cH3'-H8 4.740 7.162 307013 >> G17cH4'-H8 4.030 7.162 242784 >> G17cH5'&H5''-H8 3.966 7.164 618490 >> G18cH1-G11cH1 11.531 12.060 97935 >> G18cH1-A21cH2 11.530 7.302 93794 >> G18cH1'-H8 5.888 7.577 320946 >> G18cH2'&H2''-H8 2.541 7.575 637561 >> G18cH3'-H8 4.982 7.573 257880 >> G18cH4'-H8 4.293 7.574 143753 >> G18cH5'&H5''-H8 3.981 7.573 383102 >> T19cH1'-H6 6.183 7.663 683529 >> T19cH2'-H6 2.230 7.662 1765245 >> T19cH2''-H6 2.360 7.663 1183522 >> T19cH3'-H6 4.779 7.663 670941 >> T19cH4'-H6 4.258 7.661 223630 >> T19cH5'-H6 4.055 7.663 466576 >> T19cH5''-H6 4.115 7.663 492748 >> T19cMe-H6 1.767 7.664 2447981 >> T20cH1'-H6 5.718 6.785 443695 >> T20cH2'-H6 0.861 6.792 184409 >> T20cH2''-H6 1.461 6.794 116161 >> T20cH3'-H6 4.509 6.788 79649 >> T20cH4'-H6 3.968 6.787 161848 >> T20cH5'&H5''-H6 3.823 6.788 127368 >> T20cMe-H6 0.997 6.794 278867 >> A21cH1'-H8 5.942 7.878 185480 >> A21cH2'-H8 2.765 7.890 267492 >> A21cH2''-H8 2.579 7.886 271758 >> A21cH3'-H8 4.855 7.885 172800 >> A21cH4'-H8 4.289 7.884 73351 >> A21cH5'-H8 3.883 7.883 129096 >> A21cH5''-H8 3.981 7.882 137256 >> G22cH1-G18cH8 10.815 7.576 41425 >> G22cH1-A21cH1' 10.807 5.943 57888 >> G22cH1-A21cH2 10.816 7.303 69598 >> G22cH1'-H8 5.717 6.705 766231 >> G22cH1'-G23cH8 5.707 7.776 491932 >> G22cH2'-H8 2.653 6.696 838797 >> G22cH2'-G23cH8 2.652 7.781 387505 >> G22cH2''-H8 3.256 6.701 528065 >> G22cH2''-G23cH8 3.246 7.785 325394 >> G22cH3'-H8 4.786 6.696 343398 >> G22cH3'-G23cH8 4.786 7.781 384310 >> G22cH4'-H8 4.474 6.699 146172 >> G22cH4'-G23cH8 4.474 7.781 151949 >> G22cH5'-H8 3.970 6.693 223042 >> G22cH5''-H8 4.035 6.691 152740 >> G23cH1'-H8 5.484 7.778 312245 >> G23cH1'-G24cH8 5.471 7.186 196725 >> G23cH2'-H8 2.345 7.781 359905 >> G23cH2''-H8 2.411 7.780 741422 >> G23cH3'-H8 4.831 7.781 418202 >> G23cH4'-H8 4.151 7.779 213846 >> G23cH5'-H8 3.972 7.780 300535 >> G23cH5''-H8 4.126 7.780 225758 >> G24cH1-G6cH8 10.235 7.496 43596 >> G24cH1-G23cH1 10.234 11.365 30642 >> G24cH1-H1 10.236 10.235 754153 >> G24cH1'-PPH1b 5.706 7.151 319765 >> G24cH1'-PPH1c 5.705 6.997 193700 >> G24cH1'-PPH3b 5.707 7.528 316597 >> G24cH1'-H8 5.704 7.185 243526 >> G24cH2'-H8 1.318 7.182 7586 >> G24cH2''-H8 1.899 7.182 89221 >> G24cH3'-H8 4.478 7.184 23161 >> G24cH4'-H8 4.295 7.183 71421 >> G24cH5'-H8 3.679 7.183 -2813 >> G24cH5''-H8 3.877 7.182 133196 >> A25cH1'-A26cH8 5.734 7.867 327956 >> A25eH1'-PPH1b 5.731 7.151 270026 >> A25eH1'-PPH3b 5.736 7.527 335292 >> A25eH1'-H8 5.732 7.316 270431 >> A25eH2'-H8 1.805 7.341 387716 >> A25eH2''-H8 2.129 7.341 229877 >> A25eH3'-H8 4.700 7.342 2111901 >> A25eH4'-H8 4.235 7.343 93667 >> A25eH5'-H8 2.907 7.341 105962 >> A25eH5''-H8 3.864 7.342 200433 >> A26cH1'-H8 5.798 7.866 365179 >> A26cH1'-A26eH2 5.797 7.525 199933 >> A26cH2'-H8 2.313 7.867 473573 >> A26cH2''-H8 2.095 7.865 412366 >> A26cH3'-H8 4.782 7.865 144390 >> A26cH4'-H8 4.437 7.864 242148 >> A26cH5'&H5''-H8 3.898 7.866 238719 >>; >> >> 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 >> >> 2 . . H 1 H-aliphatic . . 20 ppm . . . 4.7 . . 36160 2 >> >> stop_ >> >>save_ >> ; save_