data_30283 ####################### # 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 30283 _BMRB_flat_file_name bmr30283.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" 94 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*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*C)-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 4760.849 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; GACCUGCUGCUGGUC ; loop_ _Residue_seq_code _Residue_label 1 G 2 A 3 C 4 C 5 U 6 G 7 C 8 U 9 G 10 C 11 U 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*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*C)-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 uM NA Adenosine, Cytidine,Guanosine, Uridine RNA (5'-R(*GP*AP*CP*CP*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*C)-3'), 5.0 mM potassium phosphate, 0.25 nM EDTA, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.25 nM 'natural abundance' $entity_1 0.5 uM '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 16 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'data analysis' 'structure calculation' stop_ _Details . save_ save_software_2 _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_3 _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_4 _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 276 . 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 3C were referenced to a water peak of 4.98 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 4.98 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 5.720 0.000 . 2 1 1 G H2' H 4.832 0.000 . 3 1 1 G H3' H 4.675 0.000 . 4 1 1 G H4' H 4.398 0.000 . 5 1 1 G H5' H 4.043 0.000 . 6 1 1 G H5'' H 3.929 0.000 . 7 1 1 G H8 H 8.065 0.000 . 8 2 2 A H1' H 6.099 0.000 . 9 2 2 A H2 H 7.947 0.000 . 10 2 2 A H2' H 4.560 0.000 . 11 2 2 A H8 H 8.190 0.000 . 12 3 3 C H1' H 5.466 0.000 . 13 3 3 C H2' H 4.280 0.000 . 14 3 3 C H5 H 5.212 0.000 . 15 3 3 C H6 H 7.582 0.000 . 16 4 4 C H5 H 5.435 0.000 . 17 4 4 C H6 H 7.631 0.000 . 18 5 5 U H1' H 5.448 0.000 . 19 6 6 G H1' H 5.757 0.000 . 20 6 6 G H2' H 4.561 0.000 . 21 6 6 G H8 H 7.827 0.000 . 22 7 7 C H1' H 5.504 0.000 . 23 7 7 C H5 H 5.221 0.000 . 24 7 7 C H6 H 7.531 0.000 . 25 8 8 U H1' H 5.486 0.000 . 26 8 8 U H6 H 7.636 0.000 . 27 9 9 G H1' H 5.765 0.000 . 28 9 9 G H2' H 4.562 0.000 . 29 9 9 G H8 H 7.837 0.000 . 30 10 10 C H1' H 5.512 0.000 . 31 10 10 C H5 H 5.247 0.000 . 32 10 10 C H6 H 7.549 0.000 . 33 11 11 U H1' H 5.495 0.000 . 34 11 11 U H5 H 5.448 0.000 . 35 11 11 U H6 H 7.651 0.000 . 36 12 12 G H1' H 5.829 0.000 . 37 12 12 G H2' H 4.693 0.000 . 38 12 12 G H3' H 4.639 0.000 . 39 12 12 G H4' H 4.444 0.000 . 40 12 12 G H8 H 7.854 0.000 . 41 13 13 G H1' H 5.739 0.000 . 42 13 13 G H2' H 4.491 0.000 . 43 13 13 G H8 H 7.261 0.000 . 44 14 14 U H1' H 5.602 0.000 . 45 14 14 U H2' H 4.321 0.000 . 46 14 14 U H3' H 4.491 0.000 . 47 14 14 U H5 H 5.075 0.000 . 48 14 14 U H6 H 7.795 0.000 . 49 15 15 C H1' H 5.874 0.000 . 50 15 15 C H2' H 3.993 0.000 . 51 15 15 C H3' H 4.193 0.000 . 52 15 15 C H5 H 5.685 0.000 . 53 15 15 C H6 H 7.761 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_2 _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 12.679 0.000 . 2 2 2 A H2 H 7.951 0.000 . 3 3 3 C H5 H 5.224 0.000 . 4 3 3 C H6 H 7.605 0.000 . 5 3 3 C H41 H 8.487 0.000 . 6 3 3 C H42 H 7.074 0.000 . 7 4 4 C H5 H 5.446 0.000 . 8 4 4 C H6 H 7.646 0.000 . 9 4 4 C H41 H 8.344 0.000 . 10 4 4 C H42 H 6.865 0.000 . 11 5 5 U H3 H 10.262 0.033 . 12 6 6 G H1 H 13.368 0.000 . 13 6 6 G H1' H 5.781 0.000 . 14 6 6 G H8 H 7.817 0.000 . 15 7 7 C H5 H 5.234 0.000 . 16 7 7 C H6 H 7.581 0.005 . 17 7 7 C H41 H 8.416 0.000 . 18 7 7 C H42 H 6.798 0.000 . 19 8 8 U H3 H 10.281 0.000 . 20 9 9 G H1 H 13.368 0.000 . 21 9 9 G H1' H 5.781 0.000 . 22 9 9 G H8 H 7.817 0.000 . 23 10 10 C H5 H 5.234 0.000 . 24 10 10 C H6 H 7.581 0.005 . 25 10 10 C H41 H 8.416 0.000 . 26 10 10 C H42 H 6.798 0.000 . 27 11 11 U H3 H 10.205 0.000 . 28 12 12 G H1 H 12.913 0.000 . 29 12 12 G H1' H 5.840 0.000 . 30 12 12 G H8 H 7.837 0.000 . 31 13 13 G H1 H 13.330 0.000 . 32 13 13 G H1' H 5.762 0.000 . 33 13 13 G H8 H 7.277 0.000 . 34 14 14 U H1' H 5.599 0.000 . 35 14 14 U H3 H 14.696 0.000 . 36 14 14 U H5 H 5.072 0.000 . 37 14 14 U H6 H 7.812 0.000 . 38 15 15 C H5 H 5.687 0.000 . 39 15 15 C H6 H 7.775 0.000 . 40 15 15 C H41 H 8.487 0.000 . 41 15 15 C H42 H 7.146 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 30283 >> _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 >> >> ?-? 7.837 10.205 >> ?-? 7.817 10.281 >> ?-? 5.478 7.646 >> G1H1-A2H2 12.679 7.951 1 G H1 2 A H2 >> G1H1-C15H41 12.679 8.487 1 G H1 15 C H41 >> G1H1-C15H42 12.679 7.146 1 G H1 15 C H42 >> A2H2-G1H1 7.951 12.679 2 A H2 1 G H1 >> A2H2-G13H1 7.951 13.330 2 A H2 13 G H1 >> A2H2-U14H3 7.951 14.696 2 A H2 14 U H3 >> C3H41-H42 8.487 7.074 3 C H41 3 C H42 >> C3H41-G13H1 8.487 13.330 3 C H41 13 G H1 >> C3H42-H41 7.074 8.487 3 C H42 3 C H41 >> C3H42-H6 7.074 7.605 3 C H42 3 C H6 >> C3H42-G12H1 7.074 12.913 3 C H42 12 G H1 >> C3H42-G13H1 7.074 13.330 3 C H42 13 G H1 >> C3H5-H41 5.224 8.486 3 C H5 3 C H41 >> C3H5-H42 5.224 7.074 3 C H5 3 C H42 >> C4H41-H42 8.344 6.865 4 C H41 4 C H42 >> C4H41-G12H1 8.344 12.913 4 C H41 12 G H1 >> C4H42-H41 6.865 8.344 4 C H42 4 C H41 >> C4H42-H6 6.865 7.646 4 C H42 4 C H6 >> C4H42-G12H1 6.865 12.913 4 C H42 12 G H1 >> C4H5-H41 5.446 8.344 4 C H5 4 C H41 >> C4H5-H42 5.446 6.865 4 C H5 4 C H42 >> C4H6-G12H1 7.646 12.913 4 C H6 12 G H1 >> U5/11H3-G6H1 10.205 13.368 5 U H3 6 G H1 >> U5/11H3-G6H1' 10.281 5.781 5 U H3 6 G H1' >> U5/11H3-G6H8 10.281 7.817 5 U H3 6 G H8 >> U5/U11H3-G6H1 10.281 13.368 5 U H3 6 G H1 >> G6H1-U5/U11H3 13.368 10.281 6 G H1 5 U H3 >> G6H1-C10H41 13.368 8.416 6 G H1 10 C H41 >> G6H1-C10H42 13.368 6.798 6 G H1 10 C H42 >> G6H1'-U5/11H3 5.781 10.281 6 G H1' 5 U H3 >> C7H41-H42 8.416 6.798 7 C H41 7 C H42 >> C7H41-G9H1 8.416 13.368 7 C H41 9 G H1 >> C7H42-H41 6.798 8.416 7 C H42 7 C H41 >> C7H42-G9H1 6.798 13.368 7 C H42 9 G H1 >> C7H5-H41 5.234 8.416 7 C H5 7 C H41 >> C7H5-H42 5.233 6.798 7 C H5 7 C H42 >> C7H5-H6 5.234 7.586 7 C H5 7 C H6 >> C7H6-G6H1' 7.575 5.781 7 C H6 6 G H1' >> U8H3-G9H1 10.281 13.368 8 U H3 9 G H1 >> U8H3-G9H1' 10.281 5.781 8 U H3 9 G H1' >> U8H3-G9H8 10.281 7.817 8 U H3 9 G H8 >> G9H1-C7H41 13.368 8.416 9 G H1 7 C H41 >> G9H1-C7H42 13.368 6.798 9 G H1 7 C H42 >> G9H1-U8H3 13.368 10.281 9 G H1 8 U H3 >> G9H1'-U8H3 5.781 10.281 9 G H1' 8 U H3 >> C10H41-G6H1 8.416 13.368 10 C H41 6 G H1 >> C10H41-H42 8.416 6.798 10 C H41 10 C H42 >> C10H42-G6H1 6.798 13.368 10 C H42 6 G H1 >> C10H42-H41 6.798 8.416 10 C H42 10 C H41 >> C10H5-H41 5.234 8.416 10 C H5 10 C H41 >> C10H5-H42 5.233 6.798 10 C H5 10 C H42 >> C10H5-H6 5.234 7.586 10 C H5 10 C H6 >> C10H6-G9H1' 7.575 5.781 10 C H6 9 G H1' >> U11/U5H3-G12H1' 10.205 5.840 11 U H3 12 G H1' >> U11/U5H3-G12H8 10.205 7.837 11 U H3 12 G H8 >> G12H1-C3H42 12.913 7.074 12 G H1 3 C H42 >> G12H1-C4H41 12.913 8.344 12 G H1 4 C H41 >> G12H1-C4H42 12.913 6.865 12 G H1 4 C H42 >> G12H1-C4H6 12.913 7.646 12 G H1 4 C H6 >> G12H1-G13H1 12.913 13.330 12 G H1 13 G H1 >> G12H1-G13H1' 12.913 5.762 12 G H1 13 G H1' >> G12H1'-U11/U5H3 5.840 10.205 12 G H1' 11 U H3 >> G12H1'-H8 5.840 7.837 12 G H1' 12 G H8 >> G12H1'-G13H8 5.840 7.277 12 G H1' 13 G H8 >> G12H8-H1' 7.837 5.840 12 G H8 12 G H1' >> G13H1-A2H2 13.330 7.951 13 G H1 2 A H2 >> G13H1-C3H41 13.330 8.487 13 G H1 3 C H41 >> G13H1-C3H42 13.330 7.074 13 G H1 3 C H42 >> G13H1-G12H1 13.330 12.913 13 G H1 12 G H1 >> G13H1-U14H1' 13.330 5.599 13 G H1 14 U H1' >> G13H1-U14H3 13.330 14.696 13 G H1 14 U H3 >> G13H1'-G12H1 5.762 12.913 13 G H1' 12 G H1 >> G13H1'-H8 5.762 7.277 13 G H1' 13 G H8 >> G13H8-G12H1' 7.277 5.840 13 G H8 12 G H1' >> G13H8-H1' 7.277 5.762 13 G H8 13 G H1' >> U14H1'-G13H1 5.599 13.330 14 U H1' 13 G H1 >> U14H3-A2H2 14.696 7.951 14 U H3 2 A H2 >> U14H3-G13H1 14.696 13.330 14 U H3 13 G H1 >> U14H5-H6 5.072 7.812 14 U H5 14 U H6 >> C15H41-G1H1 8.487 12.679 15 C H41 1 G H1 >> C15H41-H42 8.487 7.146 15 C H41 15 C H42 >> C15H42-G1H1 7.146 12.679 15 C H42 1 G H1 >> C15H42-H41 7.146 8.487 15 C H42 15 C H41 >> C15H42-H6 7.146 7.775 15 C H42 15 C H6 >> C15H5-H41 5.687 8.487 15 C H5 15 C H41 >> C15H5-H41 5.687 8.487 15 C H5 15 C H41 >> C15H5-H42 5.687 7.146 15 C H5 15 C H42 >> C15H5-H42 5.687 7.146 15 C H5 15 C H42 >> C15H5-H6 5.687 7.775 15 C H5 15 C H6 >> C15H5-H6 5.687 7.775 15 C H5 15 C H6 >> C15H6-H42 7.775 7.146 15 C H6 15 C H42 >>; >> >> 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 . . 30283 1 >> 2 . . H 1 H . . 10.0000 ppm . . . 4.7 . . 30283 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 30283 >> _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 >> >> G1H1'-H2' 5.720 4.832 2.50e+007 bx 1 G H1' 1 G H2' ref 2.75 >> G1H1'-H3' 5.720 4.674 1.55e+006 bx 1 G H1' 1 G H3' >> G1H1'-H4' 5.720 4.399 1 G H1' 1 G H4' >> G1H2'-H3' 4.832 4.675 1 G H2' 1 G H3' >> G1H3'-H2' 4.675 4.832 1 G H3' 1 G H2' >> G1H4'-H2' 4.398 4.832 1 G H4' 1 G H2' >> G1H5'-H2' 4.043 4.832 1 G H5' 1 G H2' >> G1H5'-H3' 4.043 4.675 1 G H5' 1 G H3' >> G1H5'-H4' 4.043 4.398 1 G H5' 1 G H4' >> G1H5'-H5'' 4.043 3.929 1 G H5' 1 G H5'' >> G1H5''-H2' 3.929 4.832 1 G H5'' 1 G H2' >> G1H5''-H3' 3.930 4.675 1 G H5'' 1 G H3' >> G1H5''-H4' 3.930 4.398 1 G H5'' 1 G H4' >> G1H5''-H5' 3.929 4.043 1 G H5'' 1 G H5' >> G1H8-H1' 8.065 5.720 6.83e+006 bx 1 G H8 1 G H1' >> G1H8-H2' 8.065 4.832 9.23e+006 bx 1 G H8 1 G H2' >> G1H8-H3' 8.065 4.674 1.00e+007 bx 1 G H8 1 G H3' >> G1H8-H4' 8.065 4.399 1.56e+006 bx 1 G H8 1 G H4' >> G1H8-H5' 8.065 4.043 1 G H8 1 G H5' >> G1H8-H5'' 8.065 3.929 1 G H8 1 G H5'' >> G1H8-A2H8 8.065 8.190 1 G H8 2 A H8 >> A2H1'-G1H2' 6.099 4.832 1.06e+006 bx 2 A H1' 1 G H2' >> A2H1'-H2' 6.099 4.560 1.00e+002 ma 2 A H1' 2 A H2' ma 1.8 0 2.7 >> A2H1'-C3H5 6.099 5.212 2 A H1' 3 C H5 >> A2H2-H1' 7.947 6.099 7.24e+005 bx 2 A H2 2 A H1' >> A2H2-C3H1' 7.947 5.466 5.30e+006 bx 2 A H2 3 C H1' >> A2H2-U14H1' 7.947 5.602 2 A H2 14 U H1' >> A2H2-C15H1' 7.947 5.874 3.63e+006 bx 2 A H2 15 C H1' >> A2H2'-C3H1' 4.560 5.466 1.89e+006 bx 2 A H2' 3 C H1' >> A2H2'-C3H5 4.560 5.212 4.98e+006 ma 2 A H2' 3 C H5 >> A2H8-G1H1' 8.191 5.720 2 A H8 1 G H1' >> A2H8-G1H2' 8.191 4.832 3.17e+007 bx 2 A H8 1 G H2' >> A2H8-G1H3' 8.190 4.674 7.43e+006 bx 2 A H8 1 G H3' >> A2H8-G1H8 8.190 8.065 2 A H8 1 G H8 >> A2H8-H1' 8.190 6.099 2.28e+006 bx 2 A H8 2 A H1' >> A2H8-H2' 8.190 4.560 3.64e+006 bx 2 A H8 2 A H2' >> A2H8-C3H5 8.190 5.212 1.06e+006 bx 2 A H8 3 C H5 >> A2H8-C3H6 8.191 7.582 2 A H8 3 C H6 >> C3H1'-A2H2' 5.466 4.560 3 C H1' 2 A H2' >> C3H1'-H2' 5.466 4.280 1.00e+002 ma 3 C H1' 3 C H2' ma 1.8 0 2.7 >> C3H1'-H3'? 5.466 4.388 3 C H1' 3 C H3'? >> C3H5-A2H2' 5.212 4.560 3 C H5 2 A H2' >> C3H5-H3'? 5.212 4.388 3 C H5 3 C H3'? >> C3H5-C4H5 5.212 5.435 3 C H5 4 C H5 >> C3H6-A2H1' 7.582 6.098 3 C H6 2 A H1' >> C3H6-A2H2' 7.582 4.560 5.35e+007 bx 3 C H6 2 A H2' >> C3H6-A2H8 7.582 8.190 3 C H6 2 A H8 >> C3H6-H1' 7.582 5.466 1.00e+002 ma 3 C H6 3 C H1' ma 1.8 0 2.7 >> C3H6-H2' 7.582 4.280 3 C H6 3 C H2' >> C3H6-H3'? 7.582 4.388 1.00e+002 ma 3 C H6 3 C H3'? ma 1.8 0 2.7 >> C3H6-H5 7.582 5.212 3.31e+007 bx 3 C H6 3 C H5 ref 2.45 >> C3H6-C4H6 7.582 7.631 3 C H6 4 C H6 >> C4H5-C3H5 5.435 5.212 4 C H5 3 C H5 >> C4H6-C3H1' 7.631 5.466 4 C H6 3 C H1' >> C4H6-C3H2' 7.631 4.280 1.00e+002 ma 4 C H6 3 C H2' ma 1.8 0 1.2 >> C4H6-C3H5 7.631 5.212 1.00e+002 ma 4 C H6 3 C H5 ma 3 0 3 >> C4H6-C3H6 7.631 7.582 4 C H6 3 C H6 >> U5H6?-H1' 7.636 5.448 5 U H6? 5 U H1' >> U5H6?-G6H8 7.636 7.827 1.00e+002 ma 5 U H6? 6 G H8 ma 3 0 3 >> G6H1'-H2' 5.757 4.561 2.60e+007 ma 6 G H1' 6 G H2' >> G6H1'-C7H5 5.757 5.221 6 G H1' 7 C H5 >> G6H2'-C7H1' 4.561 5.504 2.68e+006 ma 6 G H2' 7 C H1' >> G6H2'-C7H5 4.561 5.221 4.98e+006 ma 6 G H2' 7 C H5 >> G6H8-U5H1' 7.827 5.448 1.00e+002 ma 6 G H8 5 U H1' ma 3 0 3 >> G6H8-U5H2'? 7.827 4.446 6 G H8 5 U H2'? >> G6H8-U5H6? 7.827 7.636 6 G H8 5 U H6? >> G6H8-H1' 7.827 5.757 5.75e+006 ma 6 G H8 6 G H1' >> G6H8-H2' 7.827 4.561 2.36e+007 ma 6 G H8 6 G H2' >> G6H8-C7H5 7.827 5.221 1.18e+006 bx 6 G H8 7 C H5 >> G6H8-C7H6 7.827 7.531 6 G H8 7 C H6 >> C7H1'-G6H2' 5.504 4.561 7 C H1' 6 G H2' >> C7H5-G6H2' 5.221 4.561 7 C H5 6 G H2' >> C7H6-G6H1' 7.531 5.757 7 C H6 6 G H1' >> C7H6-G6H2' 7.531 4.561 3.96e+007 ma 7 C H6 6 G H2' >> C7H6-G6H8 7.531 7.827 7 C H6 6 G H8 >> C7H6-H1' 7.531 5.504 6.60e+006 ma 7 C H6 7 C H1' >> C7H6-H5 7.531 5.221 7 C H6 7 C H5 >> C7H6-U8H6 7.531 7.636 7 C H6 8 U H6 >> U8H6-C7H1' 7.636 5.504 8 U H6 7 C H1' >> U8H6-C7H5 7.636 5.221 1.00e+002 ma 8 U H6 7 C H5 ma 3 0 3 >> U8H6-C7H6 7.636 7.531 8 U H6 7 C H6 >> U8H6-H1' 7.636 5.486 8 U H6 8 U H1' >> U8H6-G9H8 7.636 7.837 1.00e+002 ma 8 U H6 9 G H8 ma 3 0 3 >> G9H1'-H2' 5.765 4.562 2.60e+007 ma 9 G H1' 9 G H2' >> G9H1'-C10H5 5.765 5.247 9 G H1' 10 C H5 >> G9H1'-C10H5 5.765 5.247 9 G H1' 10 C H5 >> G9H2'-C10H1' 4.562 5.512 2.68e+006 ma 9 G H2' 10 C H1' >> G9H2'-C10H5 4.562 5.247 5.42e+006 bx 9 G H2' 10 C H5 >> G9H8-U8H1' 7.837 5.486 1.00e+002 ma 9 G H8 8 U H1' ma 3 0 3 >> G9H8-U8H6 7.837 7.636 9 G H8 8 U H6 >> G9H8-H1' 7.837 5.765 5.75e+006 ma 9 G H8 9 G H1' >> G9H8-H2' 7.837 4.562 2.36e+007 ma 9 G H8 9 G H2' >> G9H8-C10H5 7.837 5.247 1.41e+006 bx 9 G H8 10 C H5 >> G9H8-C10H6 7.837 7.549 9 G H8 10 C H6 >> C10H1'-G9H2' 5.512 4.562 10 C H1' 9 G H2' >> C10H1'-H5 5.512 5.247 10 C H1' 10 C H5 >> C10H5-G9H1' 5.247 5.765 10 C H5 9 G H1' >> C10H5-G9H2' 5.247 4.562 10 C H5 9 G H2' >> C10H5-H1' 5.247 5.512 10 C H5 10 C H1' >> C10H5-U11H5 5.247 5.448 10 C H5 11 U H5 >> C10H6-G9H1' 7.549 5.765 10 C H6 9 G H1' >> C10H6-G9H2' 7.549 4.562 3.96e+007 ma 10 C H6 9 G H2' >> C10H6-G9H8 7.549 7.837 10 C H6 9 G H8 >> C10H6-H1' 7.549 5.512 6.60e+006 ma 10 C H6 10 C H1' >> C10H6-H5 7.549 5.247 10 C H6 10 C H5 >> C10H6-U11H6 7.549 7.651 10 C H6 11 U H6 >> U11H1'-H2'? 5.495 4.332 11 U H1' 11 U H2'? >> U11H5-C10H5 5.448 5.247 11 U H5 10 C H5 >> U11H6-C10H1' 7.651 5.512 11 U H6 10 C H1' >> U11H6-C10H5 7.651 5.247 1.00e+002 ma 11 U H6 10 C H5 ma 3 0 3 >> U11H6-C10H6 7.651 7.549 11 U H6 10 C H6 >> U11H6-H1' 7.651 5.495 11 U H6 11 U H1' >> U11H6-G12H8 7.651 7.854 1.00e+002 ma 11 U H6 12 G H8 ma 3 0 3 >> G12H1'-U11H2'? 5.829 4.332 12 G H1' 11 U H2'? >> G12H1'-H2' 5.829 4.693 1.51e+007 bx 12 G H1' 12 G H2' >> G12H1'-H3' 5.829 4.639 1.52e+006 bx 12 G H1' 12 G H3' >> G12H1'-H4' 5.829 4.444 1.62e+006 bx 12 G H1' 12 G H4' >> G12H8-U11H1' 7.854 5.495 1.00e+002 ma 12 G H8 11 U H1' ma 3 0 3 >> G12H8-U11H2'? 7.854 4.332 4.58e+007 bx 12 G H8 11 U H2'? >> G12H8-U11H6 7.854 7.651 12 G H8 11 U H6 >> G12H8-H1' 7.854 5.829 4.37e+006 bx 12 G H8 12 G H1' >> G12H8-H2' 7.854 4.693 1.01e+007 bx 12 G H8 12 G H2' >> G12H8-H3' 7.854 4.639 12 G H8 12 G H3' >> G12H8-G13H8 7.854 7.261 12 G H8 13 G H8 >> G13H1'-G12H2' 5.739 4.693 9.98e+005 bx 13 G H1' 12 G H2' >> G13H1'-H2' 5.739 4.491 3.26e+007 bx 13 G H1' 13 G H2' >> G13H1'-H3'? 5.739 4.403 13 G H1' 13 G H3'? >> G13H2'-U14H5 4.491 5.075 13 G H2' 14 U H5 >> G13H8-G12H1' 7.261 5.829 13 G H8 12 G H1' >> G13H8-G12H2' 7.261 4.693 2.50e+007 bx 13 G H8 12 G H2' >> G13H8-G12H3' 7.261 4.639 9.01e+006 bx 13 G H8 12 G H3' >> G13H8-G12H8 7.261 7.854 13 G H8 12 G H8 >> G13H8-H1' 7.261 5.739 4.55e+006 bx 13 G H8 13 G H1' >> G13H8-H2' 7.261 4.491 5.38e+006 bx 13 G H8 13 G H2' >> G13H8-H3'? 7.261 4.402 1.54e+007 bx 13 G H8 13 G H3'? >> G13H8-U14H5 7.261 5.075 1.24e+006 bx 13 G H8 14 U H5 >> G13H8-U14H6 7.261 7.795 13 G H8 14 U H6 >> U14H1'-G13H2' 5.602 4.491 14 U H1' 13 G H2' >> U14H1'-H2' 5.602 4.321 2.89e+007 bx 14 U H1' 14 U H2' >> U14H1'-H3' 5.602 4.491 14 U H1' 14 U H3' >> U14H1'-C15H5 5.602 5.685 14 U H1' 15 C H5 >> U14H5-G13H2' 5.075 4.491 1.17e+006 bx 14 U H5 13 G H2' >> U14H5-G13H3'? 5.075 4.402 14 U H5 13 G H3'? >> U14H5-H2' 5.075 4.321 14 U H5 14 U H2' >> U14H6-G13H1' 7.795 5.739 14 U H6 13 G H1' >> U14H6-G13H2' 7.795 4.491 14 U H6 13 G H2' >> U14H6-G13H3'? 7.795 4.402 3.48e+007 bx 14 U H6 13 G H3'? >> U14H6-G13H8 7.795 7.261 14 U H6 13 G H8 >> U14H6-H1' 7.795 5.602 6.70e+006 bx 14 U H6 14 U H1' >> U14H6-H3' 7.795 4.491 14 U H6 14 U H3' >> U14H6-H5 7.795 5.075 5.01e+007 bx 14 U H6 14 U H5 ref 2.45 >> C15H1'-U14H2' 5.874 4.321 1.29e+006 bx 15 C H1' 14 U H2' >> C15H1'-H2' 5.874 3.993 3.43e+007 bx 15 C H1' 15 C H2' >> C15H1'-H3' 5.874 4.193 1.82e+007 bx 15 C H1' 15 C H3' >> C15H5-U14H1' 5.685 5.602 15 C H5 14 U H1' >> C15H5-U14H2' 5.685 4.321 3.10e+006 bx 15 C H5 14 U H2' >> C15H5-U14H3' 5.685 4.491 1.18e+006 bx 15 C H5 14 U H3' >> C15H5-H2' 5.685 3.993 15 C H5 15 C H2' >> C15H5-H3' 5.685 4.193 4.79e+005 bx 15 C H5 15 C H3' >> C15H6-U14H1' 7.761 5.602 15 C H6 14 U H1' >> C15H6-U14H2' 7.761 4.321 5.74e+007 bx 15 C H6 14 U H2' >> C15H6-U14H3' 7.761 4.491 15 C H6 14 U H3' >> C15H6-U14H5 7.761 5.075 15 C H6 14 U H5 >> C15H6-H1' 7.761 5.874 1.01e+007 bx 15 C H6 15 C H1' >> C15H6-H2' 7.761 3.993 1.59e+007 bx 15 C H6 15 C H2' >> C15H6-H3' 7.761 4.193 4.60e+007 bx 15 C H6 15 C H3' >> C15H6-H5 7.761 5.685 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 . . 22.9703 ppm . . . 4.69 . . 30283 2 >> 2 . . H 1 H . . 23.0000 ppm . . . 4.69 . . 30283 2 >> >> stop_ >> >>save_ >> ; save_