data_30282 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and dynamics of RNA repeat expansions that cause Huntington's Disease and myotonic dystrophy type 1 ; _BMRB_accession_number 30282 _BMRB_flat_file_name bmr30282.str _Entry_type original _Submission_date 2017-04-12 _Accession_date 2017-04-12 _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 Chen J. L. . 2 VanEtten D. M. . 3 Fountain M. A. . 4 Yildirim I. . . 5 Disney M. D. . 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" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-20 update BMRB 'update entry citation' 2017-06-23 original author 'original release' stop_ _Original_release_date 2017-04-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dynamics of RNA repeat expansions that cause Huntington's Disease and myotonic dystrophy type 1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28617590 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen J. L. . 2 VanEtten D. M. . 3 Fountain M. A. . 4 Yildirim I. . . 5 Disney M. D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 27 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3463 _Page_last 3474 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "RNA (5'-R(*GP*AP*CP*CP*AP*GP*CP*AP*G)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_1 _Molecular_mass 4829.970 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; GACCAGCAGCAGGUC ; loop_ _Residue_seq_code _Residue_label 1 G 2 A 3 C 4 C 5 A 6 G 7 C 8 A 9 G 10 C 11 A 12 G 13 G 14 U 15 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 ; 0.5 mM NA Adenosine, Cytidine,Guanosine, Uridine RNA (5'-R(*GP*AP*CP*CP*AP*GP*CP*AP*G)-3'), 5.0 mM potassium phosphate, 0.25 mM EDTA, 100% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.25 mM 'natural abundance' $entity_1 0.5 mM 'NA Adenosine, Cytidine,Guanosine, Uridine' 'potassium phosphate' 5.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM NA Adenosine, Cytidine,Guanosine, Uridine RNA (5'-R(*GP*AP*CP*CP*AP*GP*CP*AP*G)-3'), 5.0 mM potassium phosphate, 0.25 mM EDTA, 95% H2O/5% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.25 mM 'natural abundance' $entity_1 0.5 mM 'NA Adenosine, Cytidine,Guanosine, Uridine' 'potassium phosphate' 5.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AMBER _Version 16 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version 8.9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version 3.0 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD UltraShield' _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD Ascend' _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-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 0.0112 . M pH 6 . 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' 0.0112 . M pH 6 . 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 'Spectra taken at 25C were referenced to a water peak of 4.75 ppm.' 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 H 1 protons ppm 4.75 internal direct . . . 1.0 stop_ save_ save_chem_shift_reference_2 _Saveframe_category chemical_shift_reference _Details 'Spectra taken at 5C were referenced to a water peak of 4.96 ppm.' 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 H 1 protons ppm 4.96 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $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 G H1' H 5.697 0.000 . 2 1 1 G H2' H 4.809 0.000 . 3 1 1 G H3' H 4.658 0.000 . 4 1 1 G H4' H 4.382 0.000 . 5 1 1 G H5' H 4.030 0.000 . 6 1 1 G H5'' H 3.915 0.000 . 7 1 1 G H8 H 8.042 0.000 . 8 2 2 A H1' H 6.080 0.000 . 9 2 2 A H2 H 7.906 0.000 . 10 2 2 A H2' H 4.579 0.000 . 11 2 2 A H8 H 8.184 0.000 . 12 3 3 C H1' H 5.409 0.000 . 13 3 3 C H2' H 4.174 0.000 . 14 3 3 C H3' H 4.358 0.000 . 15 3 3 C H5 H 5.227 0.000 . 16 3 3 C H6 H 7.563 0.000 . 17 4 4 C H1' H 5.407 0.000 . 18 4 4 C H2' H 4.331 0.000 . 19 4 4 C H3' H 4.549 0.000 . 20 4 4 C H5 H 5.407 0.000 . 21 4 4 C H6 H 7.644 0.000 . 22 5 5 A H1' H 6.010 0.000 . 23 5 5 A H2 H 7.753 0.000 . 24 5 5 A H2' H 4.631 0.000 . 25 5 5 A H8 H 8.140 0.000 . 26 6 6 G H1' H 5.491 0.000 . 27 6 6 G H2' H 4.485 0.000 . 28 6 6 G H3' H 4.227 0.000 . 29 6 6 G H8 H 7.053 0.000 . 30 7 7 C H1' H 5.333 0.000 . 31 7 7 C H2' H 4.340 0.000 . 32 7 7 C H3' H 4.511 0.000 . 33 7 7 C H5 H 4.977 0.000 . 34 7 7 C H6 H 7.508 0.000 . 35 8 8 A H1' H 6.002 0.000 . 36 8 8 A H2 H 7.769 0.000 . 37 8 8 A H2' H 4.592 0.000 . 38 8 8 A H8 H 8.107 0.000 . 39 9 9 G H1' H 5.537 0.000 . 40 9 9 G H2' H 4.486 0.000 . 41 9 9 G H3' H 4.232 0.000 . 42 9 9 G H8 H 7.057 0.000 . 43 10 10 C H1' H 5.336 0.000 . 44 10 10 C H2' H 4.335 0.000 . 45 10 10 C H3' H 4.511 0.000 . 46 10 10 C H5 H 4.983 0.000 . 47 10 10 C H6 H 7.514 0.000 . 48 11 11 A H1' H 6.003 0.000 . 49 11 11 A H2 H 7.796 0.000 . 50 11 11 A H2' H 4.335 0.000 . 51 11 11 A H3' H 4.567 0.000 . 52 11 11 A H8 H 8.124 0.000 . 53 12 12 G H1' H 5.614 0.000 . 54 12 12 G H2' H 4.607 0.000 . 55 12 12 G H3' H 4.468 0.000 . 56 12 12 G H8 H 7.135 0.000 . 57 13 13 G H1' H 5.696 0.000 . 58 13 13 G H2' H 4.399 0.000 . 59 13 13 G H8 H 7.263 0.000 . 60 14 14 U H1' H 5.531 0.000 . 61 14 14 U H2' H 4.271 0.000 . 62 14 14 U H3' H 4.448 0.000 . 63 14 14 U H5 H 5.044 0.000 . 64 14 14 U H6 H 7.703 0.000 . 65 15 15 C H1' H 5.852 0.000 . 66 15 15 C H2' H 3.974 0.000 . 67 15 15 C H3' H 4.169 0.000 . 68 15 15 C H5 H 5.646 0.000 . 69 15 15 C H6 H 7.728 0.000 . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_2 _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 G H1 H 13.384 0.000 . 2 2 2 A H2 H 7.915 0.000 . 3 3 3 C H5 H 5.243 0.000 . 4 3 3 C H6 H 7.591 0.000 . 5 3 3 C H41 H 8.348 0.000 . 6 3 3 C H42 H 6.987 0.000 . 7 4 4 C H1' H 5.415 0.000 . 8 4 4 C H5 H 5.427 0.000 . 9 4 4 C H6 H 7.666 0.000 . 10 4 4 C H41 H 8.348 0.000 . 11 4 4 C H42 H 6.926 0.000 . 12 5 5 A H1' H 6.018 0.000 . 13 6 6 G H1 H 12.429 0.000 . 14 7 7 C H1' H 5.341 0.000 . 15 7 7 C H5 H 4.993 0.000 . 16 7 7 C H6 H 7.526 0.000 . 17 7 7 C H41 H 8.236 0.000 . 18 7 7 C H42 H 6.760 0.000 . 19 8 8 A H1' H 6.018 0.000 . 20 9 9 G H1 H 12.429 0.000 . 21 10 10 C H1' H 5.341 0.000 . 22 10 10 C H5 H 4.993 0.000 . 23 10 10 C H6 H 7.526 0.000 . 24 10 10 C H41 H 8.236 0.000 . 25 10 10 C H42 H 6.760 0.000 . 26 11 11 A H1' H 6.018 0.000 . 27 12 12 G H1 H 12.072 0.000 . 28 13 13 G H1 H 13.384 0.000 . 29 13 13 G H1' H 5.714 0.000 . 30 13 13 G H8 H 7.270 0.000 . 31 14 14 U H1' H 5.540 0.000 . 32 14 14 U H3 H 14.586 0.000 . 33 14 14 U H5 H 5.048 0.000 . 34 14 14 U H6 H 7.721 0.000 . 35 15 15 C H1' H 5.852 0.000 . 36 15 15 C H5 H 5.654 0.000 . 37 15 15 C H6 H 7.743 0.000 . 38 15 15 C H41 H 8.470 0.000 . 39 15 15 C H42 H 7.104 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 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 30282 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 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 . >> _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 Volume ATOM1 ATOM2 NOTE >> >> ?-? 6.002 4.476 >> ?-? 4.476 6.002 >> G1H1'-H2' 5.697 4.809 1 G H1' 1 G H2' >> G1H1'-H3' 5.697 4.658 1 G H1' 1 G H3' >> G1H1'-H4' 5.697 4.382 1 G H1' 1 G H4' >> G1H1'-H5' 5.697 4.030 1 G H1' 1 G H5' >> G1H1'-H5'' 5.697 3.915 1 G H1' 1 G H5'' >> G1H1'-H8 5.697 8.042 1 G H1' 1 G H8 >> G1H1'-A2H8 5.697 8.184 1 G H1' 2 A H8 >> G1H2'-H1' 4.809 5.697 1 G H2' 1 G H1' >> G1H2'-H8 4.809 8.042 1 G H2' 1 G H8 >> G1H2'-A2H1' 4.809 6.080 1 G H2' 2 A H1' >> G1H2'-A2H8 4.809 8.184 1 G H2' 2 A H8 >> G1H3'-H1' 4.658 5.697 1 G H3' 1 G H1' >> G1H3'-H8 4.658 8.042 1 G H3' 1 G H8 >> G1H3'-A2H8 4.658 8.184 1 G H3' 2 A H8 >> G1H4'-H1' 4.382 5.697 1 G H4' 1 G H1' >> G1H4'-H8 4.382 8.042 1 G H4' 1 G H8 >> G1H5'-H1' 4.030 5.697 1 G H5' 1 G H1' >> G1H5'-H8 4.030 8.042 1 G H5' 1 G H8 >> G1H5''-H1' 3.915 5.697 1 G H5'' 1 G H1' >> G1H5''-H8 3.915 8.042 1 G H5'' 1 G H8 >> G1H8-H1' 8.042 5.697 1 G H8 1 G H1' >> G1H8-H2' 8.042 4.809 1 G H8 1 G H2' >> G1H8-H3' 8.042 4.658 1 G H8 1 G H3' >> G1H8-H4' 8.042 4.382 1 G H8 1 G H4' >> G1H8-H5' 8.042 4.030 1 G H8 1 G H5' >> G1H8-H5'' 8.042 3.915 1 G H8 1 G H5'' >> A2H1'-G1H2' 6.080 4.809 2 A H1' 1 G H2' >> A2H1'-H2 6.080 7.906 2 A H1' 2 A H2 >> A2H1'-H2' 6.080 4.579 2 A H1' 2 A H2' >> A2H1'-H8 6.080 8.184 2 A H1' 2 A H8 >> A2H1'-C3H6 6.080 7.563 2 A H1' 3 C H6 >> A2H2-H1' 7.906 6.080 2 A H2 2 A H1' >> A2H2-C3H1' 7.906 5.409 2 A H2 3 C H1' >> A2H2-C3H5 7.906 5.227 2 A H2 3 C H5 >> A2H2-U14H1' 7.906 5.531 2 A H2 14 U H1' >> A2H2-C15H1' 7.906 5.852 2 A H2 15 C H1' >> A2H2-C15H5 7.906 5.645 2 A H2 15 C H5 >> A2H2'-H1' 4.579 6.080 2 A H2' 2 A H1' >> A2H2'-C3H1' 4.579 5.409 2 A H2' 3 C H1' >> A2H2'-C3H5 4.579 5.227 2 A H2' 3 C H5 >> A2H2'-C3H6 4.579 7.563 2 A H2' 3 C H6 >> A2H8-G1H1' 8.184 5.697 2 A H8 1 G H1' >> A2H8-G1H2' 8.184 4.809 2 A H8 1 G H2' >> A2H8-G1H3' 8.184 4.658 2 A H8 1 G H3' >> A2H8-H1' 8.184 6.080 2 A H8 2 A H1' >> A2H8-C3H5 8.184 5.227 2 A H8 3 C H5 >> C3H1'-A2H2 5.409 7.906 3 C H1' 2 A H2 >> C3H1'-A2H2' 5.409 4.579 3 C H1' 2 A H2' >> C3H1'-H2' 5.409 4.174 3 C H1' 3 C H2' >> C3H1'-H3' 5.409 4.358 3 C H1' 3 C H3' >> C3H1'-H6 5.409 7.563 3 C H1' 3 C H6 >> C3H1'-C4H6 5.409 7.644 3 C H1' 4 C H6 >> C3H2'-H1' 4.174 5.409 3 C H2' 3 C H1' >> C3H2'-H5 4.174 5.227 3 C H2' 3 C H5 >> C3H2'-H6 4.174 7.563 3 C H2' 3 C H6 >> C3H2'-C4H1' 4.174 5.407 3 C H2' 4 C H1' >> C3H2'-C4H6 4.174 7.644 3 C H2' 4 C H6 >> C3H3'-H1' 4.358 5.409 3 C H3' 3 C H1' >> C3H3'-H5 4.358 5.227 3 C H3' 3 C H5 >> C3H3'-H6 4.358 7.563 3 C H3' 3 C H6 >> C3H3'-C4H6 4.358 7.644 3 C H3' 4 C H6 >> C3H5-A2H2 5.227 7.906 3 C H5 2 A H2 >> C3H5-A2H2' 5.227 4.579 3 C H5 2 A H2' >> C3H5-A2H8 5.227 8.184 3 C H5 2 A H8 >> C3H5-H2' 5.227 4.174 3 C H5 3 C H2' >> C3H5-H3' 5.227 4.358 3 C H5 3 C H3' >> C3H5-H6 5.227 7.563 3 C H5 3 C H6 >> C3H5-C4H6 5.227 7.644 3 C H5 4 C H6 >> C3H6-A2H1' 7.563 6.080 3 C H6 2 A H1' >> C3H6-A2H2' 7.563 4.579 3 C H6 2 A H2' >> C3H6-H1' 7.563 5.409 3 C H6 3 C H1' >> C3H6-H2' 7.563 4.174 3 C H6 3 C H2' >> C3H6-H3' 7.563 4.358 3 C H6 3 C H3' >> C3H6-H5 7.563 5.227 3 C H6 3 C H5 >> C4H1'-C3H2' 5.407 4.174 4 C H1' 3 C H2' >> C4H1'-H2' 5.407 4.331 4 C H1' 4 C H2' >> C4H1'-H3' 5.407 4.549 4 C H1' 4 C H3' >> C4H1'-H6 5.407 7.644 4 C H1' 4 C H6 >> C4H1'-A5H8 5.407 8.140 4 C H1' 5 A H8 >> C4H2'-H1' 4.331 5.407 4 C H2' 4 C H1' >> C4H2'-H6 4.331 7.644 4 C H2' 4 C H6 >> C4H2'-A5H1' 4.331 6.010 4 C H2' 5 A H1' >> C4H2'-A5H8 4.331 8.140 4 C H2' 5 A H8 >> C4H3'-H1' 4.549 5.407 4 C H3' 4 C H1' >> C4H3'-H5 4.549 5.407 4 C H3' 4 C H5 >> C4H3'-H6 4.549 7.644 4 C H3' 4 C H6 >> C4H3'-A5H8 4.549 8.140 4 C H3' 5 A H8 >> C4H5-H3' 5.407 4.549 4 C H5 4 C H3' >> C4H5-H6 5.407 7.644 4 C H5 4 C H6 >> C4H6-C3H1' 7.644 5.409 4 C H6 3 C H1' >> C4H6-C3H2' 7.644 4.174 4 C H6 3 C H2' >> C4H6-C3H3' 7.644 4.358 4 C H6 3 C H3' >> C4H6-C3H5 7.644 5.227 4 C H6 3 C H5 >> C4H6-H1' 7.644 5.407 4 C H6 4 C H1' >> C4H6-H2' 7.644 4.331 4 C H6 4 C H2' >> C4H6-H3' 7.644 4.549 4 C H6 4 C H3' >> C4H6-H5 7.644 5.407 4 C H6 4 C H5 >> A5H1'-C4H2' 6.010 4.331 5 A H1' 4 C H2' >> A5H1'-H2 6.010 7.753 5 A H1' 5 A H2 >> A5H1'-H2' 6.010 4.631 5 A H1' 5 A H2' >> A5H1'-H8 6.010 8.140 5 A H1' 5 A H8 >> A5H1'-G6H8 6.010 7.053 5 A H1' 6 G H8 >> A5H2-H1' 7.753 6.010 5 A H2 5 A H1' >> A5H2-G6H1' 7.753 5.491 5 A H2 6 G H1' >> A5H2-G12H1' 7.753 5.614 5 A H2 12 G H1' >> A5H2'-H1' 4.631 6.010 5 A H2' 5 A H1' >> A5H2'-H8 4.631 8.140 5 A H2' 5 A H8 >> A5H2'-G6H1' 4.631 5.491 5 A H2' 6 G H1' >> A5H2'-G6H8 4.631 7.053 5 A H2' 6 G H8 >> A5H8-C4H1' 8.140 5.407 5 A H8 4 C H1' >> A5H8-C4H2' 8.140 4.331 5 A H8 4 C H2' >> A5H8-C4H3' 8.140 4.549 5 A H8 4 C H3' >> A5H8-H1' 8.140 6.010 5 A H8 5 A H1' >> A5H8-H2' 8.140 4.631 5 A H8 5 A H2' >> A5H8-G6H1' 8.140 5.491 5 A H8 6 G H1' >> G6H1'-A5H2 5.491 7.753 6 G H1' 5 A H2 >> G6H1'-A5H2' 5.491 4.631 6 G H1' 5 A H2' >> G6H1'-A5H8 5.491 8.140 6 G H1' 5 A H8 >> G6H1'-H2' 5.491 4.485 6 G H1' 6 G H2' >> G6H1'-H3' 5.491 4.227 6 G H1' 6 G H3' >> G6H1'-H8 5.491 7.053 6 G H1' 6 G H8 >> G6H1'-C7H6 5.491 7.508 6 G H1' 7 C H6 >> G6H1'-A11H2 5.491 7.796 6 G H1' 11 A H2 >> G6H2'-H1' 4.485 5.491 6 G H2' 6 G H1' >> G6H2'-H8 4.485 7.053 6 G H2' 6 G H8 >> G6H2'-C7H1' 4.485 5.333 6 G H2' 7 C H1' >> G6H2'-C7H5 4.485 4.977 6 G H2' 7 C H5 >> G6H2'-C7H6 4.485 7.508 6 G H2' 7 C H6 >> G6H3'-H1' 4.227 5.491 6 G H3' 6 G H1' >> G6H3'-H8 4.227 7.053 6 G H3' 6 G H8 >> G6H3'-C7H5 4.227 4.977 6 G H3' 7 C H5 >> G6H3'-C7H6 4.227 7.508 6 G H3' 7 C H6 >> G6H8-A5H1' 7.053 6.010 6 G H8 5 A H1' >> G6H8-A5H2' 7.053 4.631 6 G H8 5 A H2' >> G6H8-H1' 7.053 5.491 6 G H8 6 G H1' >> G6H8-H2' 7.053 4.485 6 G H8 6 G H2' >> G6H8-H3' 7.053 4.227 6 G H8 6 G H3' >> G6H8-C7H1' 7.053 5.333 6 G H8 7 C H1' >> G6H8-C7H5 7.053 4.977 6 G H8 7 C H5 >> C7H1'-G6H2' 5.333 4.485 7 C H1' 6 G H2' >> C7H1'-G6H8 5.333 7.053 7 C H1' 6 G H8 >> C7H1'-H2' 5.333 4.340 7 C H1' 7 C H2' >> C7H1'-H3' 5.333 4.511 7 C H1' 7 C H3' >> C7H1'-H6 5.333 7.508 7 C H1' 7 C H6 >> C7H1'-A8H8 5.333 8.107 7 C H1' 8 A H8 >> C7H2'-H1' 4.340 5.333 7 C H2' 7 C H1' >> C7H2'-H5 4.340 4.977 7 C H2' 7 C H5 >> C7H2'-H6 4.340 7.508 7 C H2' 7 C H6 >> C7H2'-A8H8 4.340 8.107 7 C H2' 8 A H8 >> C7H3'-H1' 4.511 5.333 7 C H3' 7 C H1' >> C7H3'-H5 4.511 4.977 7 C H3' 7 C H5 >> C7H3'-H6 4.511 7.508 7 C H3' 7 C H6 >> C7H3'-A8H8 4.511 8.107 7 C H3' 8 A H8 >> C7H5-G6H2' 4.977 4.485 7 C H5 6 G H2' >> C7H5-G6H3' 4.977 4.227 7 C H5 6 G H3' >> C7H5-G6H8 4.977 7.053 7 C H5 6 G H8 >> C7H5-H2' 4.977 4.340 7 C H5 7 C H2' >> C7H5-H3' 4.977 4.511 7 C H5 7 C H3' >> C7H5-H6 4.977 7.508 7 C H5 7 C H6 >> C7H5-A8H8 4.977 8.107 7 C H5 8 A H8 >> C7H6-G6H1' 7.508 5.491 7 C H6 6 G H1' >> C7H6-G6H2' 7.508 4.485 7 C H6 6 G H2' >> C7H6-G6H3' 7.508 4.227 7 C H6 6 G H3' >> C7H6-H1' 7.508 5.333 7 C H6 7 C H1' >> C7H6-H2' 7.508 4.340 7 C H6 7 C H2' >> C7H6-H3' 7.508 4.511 7 C H6 7 C H3' >> C7H6-H5 7.508 4.977 7 C H6 7 C H5 >> C7H6-A8H1' 7.508 6.002 7 C H6 8 A H1' >> A8H1'-C7H6 6.002 7.508 8 A H1' 7 C H6 >> A8H1'-H2 6.002 7.769 8 A H1' 8 A H2 >> A8H1'-H2' 6.002 4.592 8 A H1' 8 A H2' >> A8H1'-H8 6.002 8.107 8 A H1' 8 A H8 >> A8H1'-G9H8 6.002 7.057 8 A H1' 9 G H8 >> A8H2-H1' 7.769 6.002 8 A H2 8 A H1' >> A8H2-G9H1' 7.769 5.537 8 A H2 9 G H1' >> A8H2-C10H1' 7.769 5.336 8 A H2 10 C H1' >> A8H2'-H1' 4.592 6.002 8 A H2' 8 A H1' >> A8H2'-H8 4.592 8.107 8 A H2' 8 A H8 >> A8H2'-G9H8 4.592 7.057 8 A H2' 9 G H8 >> A8H8-C7H1' 8.107 5.333 8 A H8 7 C H1' >> A8H8-C7H2' 8.107 4.340 8 A H8 7 C H2' >> A8H8-C7H3' 8.107 4.511 8 A H8 7 C H3' >> A8H8-C7H5 8.107 4.977 8 A H8 7 C H5 >> A8H8-H1' 8.107 6.002 8 A H8 8 A H1' >> A8H8-H2' 8.107 4.592 8 A H8 8 A H2' >> G9H1'-A8H2 5.537 7.769 9 G H1' 8 A H2 >> G9H1'-H2' 5.537 4.486 9 G H1' 9 G H2' >> G9H1'-H3' 5.537 4.232 9 G H1' 9 G H3' >> G9H1'-H8 5.537 7.057 9 G H1' 9 G H8 >> G9H1'-C10H6 5.537 7.514 9 G H1' 10 C H6 >> G9H2'-H1' 4.486 5.537 9 G H2' 9 G H1' >> G9H2'-H8 4.486 7.057 9 G H2' 9 G H8 >> G9H2'-C10H1' 4.486 5.336 9 G H2' 10 C H1' >> G9H2'-C10H5 4.486 4.983 9 G H2' 10 C H5 >> G9H2'-C10H6 4.486 7.514 9 G H2' 10 C H6 >> G9H3'-H1' 4.232 5.537 9 G H3' 9 G H1' >> G9H3'-H8 4.232 7.057 9 G H3' 9 G H8 >> G9H3'-C10H5 4.232 4.983 9 G H3' 10 C H5 >> G9H3'-C10H6 4.232 7.514 9 G H3' 10 C H6 >> G9H8-A8H1' 7.057 6.002 9 G H8 8 A H1' >> G9H8-A8H2' 7.057 4.592 9 G H8 8 A H2' >> G9H8-H1' 7.057 5.537 9 G H8 9 G H1' >> G9H8-H2' 7.057 4.486 9 G H8 9 G H2' >> G9H8-H3' 7.057 4.232 9 G H8 9 G H3' >> G9H8-C10H1' 7.057 5.336 9 G H8 10 C H1' >> G9H8-C10H5 7.057 4.983 9 G H8 10 C H5 >> C10H1'-A8H2 5.336 7.769 10 C H1' 8 A H2 >> C10H1'-G9H2' 5.336 4.486 10 C H1' 9 G H2' >> C10H1'-G9H8 5.336 7.057 10 C H1' 9 G H8 >> C10H1'-H2' 5.336 4.335 10 C H1' 10 C H2' >> C10H1'-H3' 5.336 4.511 10 C H1' 10 C H3' >> C10H1'-H6 5.336 7.514 10 C H1' 10 C H6 >> C10H1'-A11H8 5.336 8.124 10 C H1' 11 A H8 >> C10H2'-H1' 4.335 5.336 10 C H2' 10 C H1' >> C10H2'-H5 4.335 4.983 10 C H2' 10 C H5 >> C10H2'-H6 4.335 7.514 10 C H2' 10 C H6 >> C10H2'-A11H8 4.335 8.124 10 C H2' 11 A H8 >> C10H3'-H1' 4.511 5.336 10 C H3' 10 C H1' >> C10H3'-H5 4.511 4.983 10 C H3' 10 C H5 >> C10H3'-H6 4.511 7.514 10 C H3' 10 C H6 >> C10H3'-A11H8 4.511 8.124 10 C H3' 11 A H8 >> C10H5-G9H2' 4.983 4.486 10 C H5 9 G H2' >> C10H5-G9H3' 4.983 4.232 10 C H5 9 G H3' >> C10H5-G9H8 4.983 7.057 10 C H5 9 G H8 >> C10H5-H2' 4.983 4.335 10 C H5 10 C H2' >> C10H5-H3' 4.983 4.511 10 C H5 10 C H3' >> C10H5-H6 4.983 7.514 10 C H5 10 C H6 >> C10H5-A11H8 4.983 8.124 10 C H5 11 A H8 >> C10H6-G9H1' 7.514 5.537 10 C H6 9 G H1' >> C10H6-G9H2' 7.514 4.486 10 C H6 9 G H2' >> C10H6-G9H3' 7.514 4.232 10 C H6 9 G H3' >> C10H6-H1' 7.514 5.336 10 C H6 10 C H1' >> C10H6-H2' 7.514 4.335 10 C H6 10 C H2' >> C10H6-H3' 7.514 4.511 10 C H6 10 C H3' >> C10H6-H5 7.514 4.983 10 C H6 10 C H5 >> C10H6-A11H1' 7.514 6.003 10 C H6 11 A H1' >> A11H1'-C10H6 6.003 7.514 11 A H1' 10 C H6 >> A11H1'-H2 6.003 7.796 11 A H1' 11 A H2 >> A11H1'-H2' 6.003 4.335 11 A H1' 11 A H2' >> A11H1'-H3' 6.003 4.567 11 A H1' 11 A H3' >> A11H1'-H8 6.003 8.124 11 A H1' 11 A H8 >> A11H1'-G12H8 6.003 7.135 11 A H1' 12 G H8 >> A11H2-G6H1' 7.796 5.491 11 A H2 6 G H1' >> A11H2-H1' 7.796 6.003 11 A H2 11 A H1' >> A11H2-G12H1' 7.796 5.614 11 A H2 12 G H1' >> A11H2'-H1' 4.335 6.003 11 A H2' 11 A H1' >> A11H2'-H8 4.335 8.124 11 A H2' 11 A H8 >> A11H2'-G12H1' 4.335 5.614 11 A H2' 12 G H1' >> A11H2'-G12H8 4.335 7.135 11 A H2' 12 G H8 >> A11H3'-H1' 4.567 6.003 11 A H3' 11 A H1' >> A11H3'-H8 4.567 8.124 11 A H3' 11 A H8 >> A11H3'-G12H8 4.567 7.135 11 A H3' 12 G H8 >> A11H8-C10H1' 8.124 5.336 11 A H8 10 C H1' >> A11H8-C10H2' 8.124 4.335 11 A H8 10 C H2' >> A11H8-C10H3' 8.124 4.511 11 A H8 10 C H3' >> A11H8-C10H5 8.124 4.983 11 A H8 10 C H5 >> A11H8-H1' 8.124 6.003 11 A H8 11 A H1' >> A11H8-H2' 8.124 4.335 11 A H8 11 A H2' >> A11H8-H3' 8.124 4.567 11 A H8 11 A H3' >> G12H1'-A5H2 5.614 7.753 12 G H1' 5 A H2 >> G12H1'-A11H2 5.614 7.796 12 G H1' 11 A H2 >> G12H1'-A11H2' 5.614 4.335 12 G H1' 11 A H2' >> G12H1'-H2' 5.614 4.607 12 G H1' 12 G H2' >> G12H1'-H3' 5.614 4.468 12 G H1' 12 G H3' >> G12H1'-H8 5.614 7.135 12 G H1' 12 G H8 >> G12H1'-G13H8 5.614 7.263 12 G H1' 13 G H8 >> G12H2'-H1' 4.607 5.614 12 G H2' 12 G H1' >> G12H2'-H8 4.607 7.135 12 G H2' 12 G H8 >> G12H2'-G13H1' 4.607 5.696 12 G H2' 13 G H1' >> G12H2'-G13H8 4.607 7.263 12 G H2' 13 G H8 >> G12H3'-H1' 4.468 5.614 12 G H3' 12 G H1' >> G12H3'-H8 4.468 7.135 12 G H3' 12 G H8 >> G12H3'-G13H8 4.468 7.263 12 G H3' 13 G H8 >> G12H8-A11H1' 7.135 6.003 12 G H8 11 A H1' >> G12H8-A11H2' 7.135 4.335 12 G H8 11 A H2' >> G12H8-A11H3' 7.135 4.567 12 G H8 11 A H3' >> G12H8-H1' 7.135 5.614 12 G H8 12 G H1' >> G12H8-H2' 7.135 4.607 12 G H8 12 G H2' >> G12H8-H3' 7.135 4.468 12 G H8 12 G H3' >> G13H1'-G12H2' 5.696 4.607 13 G H1' 12 G H2' >> G13H1'-H2' 5.696 4.399 13 G H1' 13 G H2' >> G13H1'-H8 5.696 7.263 13 G H1' 13 G H8 >> G13H1'-U14H6 5.696 7.703 13 G H1' 14 U H6 >> G13H2'-H1' 4.399 5.696 13 G H2' 13 G H1' >> G13H2'-H8 4.399 7.263 13 G H2' 13 G H8 >> G13H2'-U14H1' 4.399 5.531 13 G H2' 14 U H1' >> G13H2'-U14H5 4.399 5.044 13 G H2' 14 U H5 >> G13H2'-U14H6 4.399 7.703 13 G H2' 14 U H6 >> G13H8-G12H1' 7.263 5.614 13 G H8 12 G H1' >> G13H8-G12H2' 7.263 4.607 13 G H8 12 G H2' >> G13H8-G12H3' 7.263 4.468 13 G H8 12 G H3' >> G13H8-H1' 7.263 5.696 13 G H8 13 G H1' >> G13H8-H2' 7.263 4.399 13 G H8 13 G H2' >> G13H8-U14H5 7.263 5.044 13 G H8 14 U H5 >> U14H1'-A2H2 5.531 7.906 14 U H1' 2 A H2 >> U14H1'-G13H2' 5.531 4.399 14 U H1' 13 G H2' >> U14H1'-H2' 5.531 4.271 14 U H1' 14 U H2' >> U14H1'-H3' 5.531 4.448 14 U H1' 14 U H3' >> U14H1'-H6 5.531 7.703 14 U H1' 14 U H6 >> U14H1'-C15H6 5.531 7.728 14 U H1' 15 C H6 >> U14H2'-H1' 4.271 5.531 14 U H2' 14 U H1' >> U14H2'-H5 4.271 5.044 14 U H2' 14 U H5 >> U14H2'-H6 4.271 7.703 14 U H2' 14 U H6 >> U14H2'-C15H1' 4.271 5.852 14 U H2' 15 C H1' >> U14H2'-C15H5 4.271 5.646 14 U H2' 15 C H5 >> U14H2'-C15H6 4.271 7.728 14 U H2' 15 C H6 >> U14H3'-H1' 4.448 5.531 14 U H3' 14 U H1' >> U14H3'-H5 4.448 5.044 14 U H3' 14 U H5 >> U14H3'-H6 4.448 7.703 14 U H3' 14 U H6 >> U14H3'-C15H5 4.448 5.646 14 U H3' 15 C H5 >> U14H3'-C15H6 4.448 7.728 14 U H3' 15 C H6 >> U14H5-G13H2' 5.044 4.399 14 U H5 13 G H2' >> U14H5-G13H8 5.044 7.263 14 U H5 13 G H8 >> U14H5-H2' 5.044 4.271 14 U H5 14 U H2' >> U14H5-H3' 5.044 4.448 14 U H5 14 U H3' >> U14H5-H6 5.044 7.703 14 U H5 14 U H6 >> U14H6-G13H1' 7.703 5.696 14 U H6 13 G H1' >> U14H6-G13H2' 7.703 4.399 14 U H6 13 G H2' >> U14H6-H1' 7.703 5.531 14 U H6 14 U H1' >> U14H6-H2' 7.703 4.271 14 U H6 14 U H2' >> U14H6-H3' 7.703 4.448 14 U H6 14 U H3' >> U14H6-H5 7.703 5.044 14 U H6 14 U H5 >> C15H1'-A2H2 5.852 7.906 15 C H1' 2 A H2 >> C15H1'-U14H2' 5.852 4.271 15 C H1' 14 U H2' >> C15H1'-H2' 5.852 3.974 15 C H1' 15 C H2' >> C15H1'-H3' 5.852 4.169 15 C H1' 15 C H3' >> C15H1'-H6 5.852 7.728 15 C H1' 15 C H6 >> C15H2'-H1' 3.974 5.852 15 C H2' 15 C H1' >> C15H2'-H5 3.974 5.646 15 C H2' 15 C H5 >> C15H2'-H6 3.974 7.728 15 C H2' 15 C H6 >> C15H3'-H1' 4.169 5.852 15 C H3' 15 C H1' >> C15H3'-H5 4.169 5.646 15 C H3' 15 C H5 >> C15H3'-H6 4.169 7.728 15 C H3' 15 C H6 >> C15H5-A2H2 5.645 7.906 15 C H5 2 A H2 >> C15H5-U14H2' 5.646 4.271 15 C H5 14 U H2' >> C15H5-U14H3' 5.646 4.448 15 C H5 14 U H3' >> C15H5-H2' 5.646 3.974 15 C H5 15 C H2' >> C15H5-H3' 5.646 4.169 15 C H5 15 C H3' >> C15H5-H6 5.646 7.728 15 C H5 15 C H6 >> C15H6-U14H1' 7.728 5.531 15 C H6 14 U H1' >> C15H6-U14H2' 7.728 4.271 15 C H6 14 U H2' >> C15H6-U14H3' 7.728 4.448 15 C H6 14 U H3' >> C15H6-H1' 7.728 5.852 15 C H6 15 C H1' >> C15H6-H2' 7.728 3.974 15 C H6 15 C H2' >> C15H6-H3' 7.728 4.169 15 C H6 15 C H3' >> C15H6-H5 7.728 5.646 15 C H6 15 C H5 >>; >> >> 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 . . 10.0021 ppm . . . 4.7 . . 30282 1 >> 2 . . H 1 H . . 10.0000 ppm . . . 4.7 . . 30282 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 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H 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 30282 >> _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 2 >> _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 . >> _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 Volume ATOM1 ATOM2 NOTE >> >> ?-? 6.019 8.131 >> ?-? 7.528 5.341 >> A2H2-U14H3 7.915 14.586 2 A H2 14 U H3 >> C3H41-H42 8.348 6.987 3 C H41 3 C H42 >> C3H41-G13H1 8.348 13.384 8.82e+008 bx 3 C H41 13 G H1 >> C3H42-H41 6.987 8.348 3 C H42 3 C H41 >> C3H42-G13H1 6.987 13.384 3 C H42 13 G H1 >> C3H5-H41 5.243 8.348 3 C H5 3 C H41 >> C3H5-H6 5.243 7.591 3 C H5 3 C H6 >> C4H1'-G13H1 5.415 13.384 2.28e+008 bx 4 C H1' 13 G H1 >> C4H41-H42 8.348 6.925 4 C H41 4 C H42 >> C4H41-G12H1 8.348 12.072 6.40e+008 bx 4 C H41 12 G H1 ref 2.70 >> C4H42-H41 6.925 8.348 4 C H42 4 C H41 >> C4H42-G12H1 6.926 12.072 4 C H42 12 G H1 >> C4H5-H41 5.427 8.348 4 C H5 4 C H41 >> C4H5-H42 5.427 6.926 4 C H5 4 C H42 >> C4H5-H6 5.427 7.666 4 C H5 4 C H6 >> A5H1'-G12H1 6.018 12.072 8.99e+008 bx 5 A H1' 12 G H1 >> C7H41-H42 8.236 6.760 7 C H41 7 C H42 >> C7H41-G9H1 8.236 12.429 8.63e+008 ma 7 C H41 9 G H1 >> C7H42-H41 6.760 8.236 7 C H42 7 C H41 >> C7H42-G9H1 6.760 12.429 7 C H42 9 G H1 >> C7?H1'-G6H1 5.341 12.429 1.69e+008 ma 7 C H1' 6 G H1 >> C7?H1'-H6 5.341 7.526 7 C H1' 7 C H6 >> C7?H5-C7H41 4.993 8.236 7 C H5 7 C H41 >> C7?H5-C7H42 4.993 6.760 7 C H5 7 C H42 >> C7?H5-H6 4.992 7.526 7 C H5 7 C H6 >> A8?H1'-G9H1 6.018 12.429 9.06e+008 ma 8 A H1' 9 G H1 >> C10H41-G6H1 8.236 12.429 8.63e+008 ma 10 C H41 6 G H1 >> C10H41-H42 8.236 6.760 10 C H41 10 C H42 >> C10H42-G6H1 6.760 12.429 10 C H42 6 G H1 >> C10H42-H41 6.760 8.236 10 C H42 10 C H41 >> C10?H1'-G9H1 5.341 12.429 1.69e+008 ma 10 C H1' 9 G H1 >> C10?H1'-H6 5.341 7.526 10 C H1' 10 C H6 >> C10?H5-C10H41 4.993 8.236 10 C H5 10 C H41 >> C10?H5-C10H42 4.993 6.760 10 C H5 10 C H42 >> C10?H5-H6 4.992 7.526 1.26e+009 bx 10 C H5 10 C H6 >> A11?H1'-G6H1 6.018 12.429 9.06e+008 ma 11 A H1' 6 G H1 >> G12H1-G13H1 12.072 13.384 6.46e+007 bx 12 G H1 13 G H1 >> G13H1-G12H1 13.384 12.072 13 G H1 12 G H1 >> G13H1-U14H3 13.384 14.586 1.61e+008 bx 13 G H1 14 U H3 >> G13H1'-G12H1 5.714 12.072 2.30e+008 bx 13 G H1' 12 G H1 >> G13H1'-H8 5.714 7.270 13 G H1' 13 G H8 >> G13H8-H1' 7.270 5.714 13 G H8 13 G H1' >> U14H1'-G13H1 5.540 13.384 7.66e+007 bx 14 U H1' 13 G H1 >> U14H1'-C15H6 5.540 7.743 14 U H1' 15 C H6 >> U14H3-A2H2 14.586 7.915 1.31e+009 bx 14 U H3 2 A H2 ref 2.85 >> U14H3-G13H1 14.586 13.384 14 U H3 13 G H1 >> U14H5-H6 5.048 7.721 14 U H5 14 U H6 >> C15H1'-A2H2 5.852 7.915 15 C H1' 2 A H2 >> C15H41-G1H1 8.470 13.384 8.51e+008 bx 15 C H41 1 G H1 >> C15H41-H42 8.470 7.104 15 C H41 15 C H42 >> C15H42-H41 7.104 8.470 15 C H42 15 C H41 >> C15H5-H41 5.654 8.470 15 C H5 15 C H41 >> C15H5-H42 5.654 7.104 15 C H5 15 C H42 >> C15H5-H6 5.654 7.743 15 C H5 15 C H6 >>; >> >> 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 . . 22.9703 ppm . . . 4.69 . . 30282 2 >> 2 . . H 1 H . . 23.0000 ppm . . . 4.69 . . 30282 2 >> >> stop_ >> >>save_ >> ; save_