data_bmse000119 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000119 _Entry.Title sucrose _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000119 _Entry.BMRB_internal_directory_name sucrose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000119 2 Mark Anderson M. E. bmse000119 3 John Markley J. L. bmse000119 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000119 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000119 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 bmse000119 '1H chemical shifts' 44 bmse000119 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000119 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000119 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000119 4 . . 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000119 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000119 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000119 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000119 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000119 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000119 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000119 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000119 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000119 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000119 14 . . 2011-04-08 2006-02-23 update BMRB 'Removed empty _Peak_general_char loops and null rows' bmse000119 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000119 16 . . 2011-05-09 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000119 17 . . 2011-05-09 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000119 18 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000119 19 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from sucrose for database consistency' bmse000119 20 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000119 21 . . 2012-06-14 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000119 22 . . 2012-06-14 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000119 23 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000119 24 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000119 25 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000119 26 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164953 to database loop' bmse000119 27 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000119 28 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000119 29 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000119 30 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000119 31 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000119 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000119 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000119 1 2 T. Barrett T. ? bmse000119 1 3 D. Benson D. A. bmse000119 1 4 S. Bryant S. H. bmse000119 1 5 K. Canese K. ? bmse000119 1 6 V. Chetvenin V. ? bmse000119 1 7 D. Church D. M. bmse000119 1 8 M. DiCuccio M. ? bmse000119 1 9 R. Edgar R. ? bmse000119 1 10 S. Federhen S. ? bmse000119 1 11 L. Geer L. Y. bmse000119 1 12 W. Helmberg W. ? bmse000119 1 13 Y. Kapustin Y. ? bmse000119 1 14 D. Kenton D. L. bmse000119 1 15 O. Khovayko O. ? bmse000119 1 16 D. Lipman D. J. bmse000119 1 17 T. Madden T. L. bmse000119 1 18 D. Maglott D. R. bmse000119 1 19 J. Ostell J. ? bmse000119 1 20 K. Pruitt K. D. bmse000119 1 21 G. Schuler G. D. bmse000119 1 22 L. Schriml L. M. bmse000119 1 23 E. Sequeira E. ? bmse000119 1 24 S. Sherry S. T. bmse000119 1 25 K. Sirotkin K. ? bmse000119 1 26 A. Souvorov A. ? bmse000119 1 27 G. Starchenko G. ? bmse000119 1 28 T. Suzek T. O. bmse000119 1 29 R. Tatusov R. ? bmse000119 1 30 T. Tatusova T. A. bmse000119 1 31 L. Bagner L. ? bmse000119 1 32 E. Yaschenko E. ? bmse000119 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000119 _Assembly.ID 1 _Assembly.Name Sucrose _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 sucrose 1 $sucrose yes native no no bmse000119 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sucrose _Entity.Sf_category entity _Entity.Sf_framecode sucrose _Entity.Entry_ID bmse000119 _Entity.ID 1 _Entity.Name sucrose _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000119 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000119 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $sucrose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000119 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000119 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $sucrose 'chemical synthesis' bmse000119 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000119 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Sucrose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.2964800000 _Chem_comp.Formula_mono_iso_wt_nat 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C 354.156469603 _Chem_comp.Formula_mono_iso_wt_15N 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.156469603 _Chem_comp.Image_file_name bmse000119.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000119.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Sucrose, pure' synonym bmse000119 1 'Sucrose, dust' synonym bmse000119 1 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl' synonym bmse000119 1 'Granulated sugar' synonym bmse000119 1 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside synonym bmse000119 1 Sugar synonym bmse000119 1 'Fructofuranoside, alpha-D-glucopyranosyl, beta-D' synonym bmse000119 1 Microse synonym bmse000119 1 D-Sucrose synonym bmse000119 1 Amerfond synonym bmse000119 1 'White sugar' synonym bmse000119 1 SUCROSE synonym bmse000119 1 'Glucopyranoside, beta-D-fructofuranosyl, alpha-D' synonym bmse000119 1 'Cane sugar' synonym bmse000119 1 'Rock candy' synonym bmse000119 1 "Confectioner's sugar" synonym bmse000119 1 'Sucraloxum [INN-Latin]' synonym bmse000119 1 'alpha-D-Glucopyranoside, beta-D-fructofuranosyl-' synonym bmse000119 1 beta-D-Fructofuranosyl-alpha-D-glucopyranoside synonym bmse000119 1 (alpha-D-Glucosido)-beta-D-fructofuranoside synonym bmse000119 1 Saccharose synonym bmse000119 1 Rohrzucker synonym bmse000119 1 Amerfand synonym bmse000119 1 'Beet sugar' synonym bmse000119 1 'Table sugar' synonym bmse000119 1 Sucrose synonym bmse000119 1 Saccharum synonym bmse000119 1 'beta-D-Fructofuranosyl alpha-D-glucopyranoside' synonym bmse000119 1 'alpha-D-Glucopyranosyl beta-D-fructofuranoside' synonym bmse000119 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 ; INCHI na na bmse000119 1 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHI ALATIS 3.003 bmse000119 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; IUPAC bmse000119 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000119 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000119 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000119 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O bmse000119 1 canonical C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O bmse000119 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C11 C 4.2690 -0.5961 1 bmse000119 1 C9 C 3.4030 -1.0961 2 bmse000119 1 C8 C 3.4030 -2.0961 3 bmse000119 1 C6 C 4.2690 -2.5961 4 bmse000119 1 C4 C 5.1350 -2.0961 5 bmse000119 1 C1 C 6.0010 -2.5961 6 bmse000119 1 O23 O 4.2690 0.4039 7 bmse000119 1 O19 O 2.5369 -0.5961 8 bmse000119 1 O18 O 2.5369 -2.5961 9 bmse000119 1 O16 O 4.2690 -3.5961 10 bmse000119 1 O21 O 5.1350 -1.0961 11 bmse000119 1 O13 O 6.0010 -3.5961 12 bmse000119 1 C12 C 5.1350 0.9039 13 bmse000119 1 C10 C 4.6350 1.7699 14 bmse000119 1 C7 C 5.3041 2.5131 15 bmse000119 1 C5 C 6.2177 2.1063 16 bmse000119 1 C2 C 7.0837 2.6063 17 bmse000119 1 O22 O 6.1132 1.1118 18 bmse000119 1 O20 O 3.6405 1.8745 19 bmse000119 1 O17 O 5.0962 3.4912 20 bmse000119 1 O14 O 7.9497 2.1063 21 bmse000119 1 C3 C 5.3429 -0.0742 22 bmse000119 1 O15 O 6.2940 -0.3833 23 bmse000119 1 H37 H 3.7321 -0.2861 24 bmse000119 1 H35 H 3.4030 -0.4761 25 bmse000119 1 H34 H 3.4030 -2.7161 26 bmse000119 1 H32 H 4.8059 -2.9061 27 bmse000119 1 H30 H 5.6719 -1.7861 28 bmse000119 1 H24 H 6.6116 -2.7038 29 bmse000119 1 H25 H 6.2131 -2.0135 30 bmse000119 1 H44 H 2.0000 -0.9061 31 bmse000119 1 H43 H 2.5369 -3.2161 32 bmse000119 1 H41 H 3.7321 -3.9061 33 bmse000119 1 H38 H 6.5380 -3.9061 34 bmse000119 1 H36 H 4.2973 1.2500 35 bmse000119 1 H33 H 4.7053 2.6735 36 bmse000119 1 H31 H 6.7377 1.7687 37 bmse000119 1 H26 H 7.4822 3.0813 38 bmse000119 1 H27 H 6.6852 3.0813 39 bmse000119 1 H45 H 3.3883 2.4409 40 bmse000119 1 H42 H 5.5570 3.9061 41 bmse000119 1 H39 H 8.4867 2.4163 42 bmse000119 1 H28 H 4.7233 -0.0959 43 bmse000119 1 H29 H 5.2566 -0.6882 44 bmse000119 1 H40 H 6.4229 -0.9897 45 bmse000119 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C11 C1 BMRB bmse000119 1 C9 C2 BMRB bmse000119 1 C8 C3 BMRB bmse000119 1 C6 C4 BMRB bmse000119 1 C4 C5 BMRB bmse000119 1 C1 C6 BMRB bmse000119 1 O23 O7 BMRB bmse000119 1 O19 O8 BMRB bmse000119 1 O18 O9 BMRB bmse000119 1 O16 O10 BMRB bmse000119 1 O21 O11 BMRB bmse000119 1 O13 O12 BMRB bmse000119 1 C12 C13 BMRB bmse000119 1 C10 C14 BMRB bmse000119 1 C7 C15 BMRB bmse000119 1 C5 C16 BMRB bmse000119 1 C2 C17 BMRB bmse000119 1 O22 O18 BMRB bmse000119 1 O20 O19 BMRB bmse000119 1 O17 O20 BMRB bmse000119 1 O14 O21 BMRB bmse000119 1 C3 C22 BMRB bmse000119 1 O15 O23 BMRB bmse000119 1 H37 H24 BMRB bmse000119 1 H35 H25 BMRB bmse000119 1 H34 H26 BMRB bmse000119 1 H32 H27 BMRB bmse000119 1 H30 H28 BMRB bmse000119 1 H24 H29 BMRB bmse000119 1 H25 H30 BMRB bmse000119 1 H44 H31 BMRB bmse000119 1 H43 H32 BMRB bmse000119 1 H41 H33 BMRB bmse000119 1 H38 H34 BMRB bmse000119 1 H36 H35 BMRB bmse000119 1 H33 H36 BMRB bmse000119 1 H31 H37 BMRB bmse000119 1 H26 H38 BMRB bmse000119 1 H27 H39 BMRB bmse000119 1 H45 H40 BMRB bmse000119 1 H42 H41 BMRB bmse000119 1 H39 H42 BMRB bmse000119 1 H28 H43 BMRB bmse000119 1 H29 H44 BMRB bmse000119 1 H40 H45 BMRB bmse000119 1 C11 C11 ALATIS bmse000119 1 C9 C9 ALATIS bmse000119 1 C8 C8 ALATIS bmse000119 1 C6 C6 ALATIS bmse000119 1 C4 C4 ALATIS bmse000119 1 C1 C1 ALATIS bmse000119 1 O23 O23 ALATIS bmse000119 1 O19 O19 ALATIS bmse000119 1 O18 O18 ALATIS bmse000119 1 O16 O16 ALATIS bmse000119 1 O21 O21 ALATIS bmse000119 1 O13 O13 ALATIS bmse000119 1 C12 C12 ALATIS bmse000119 1 C10 C10 ALATIS bmse000119 1 C7 C7 ALATIS bmse000119 1 C5 C5 ALATIS bmse000119 1 C2 C2 ALATIS bmse000119 1 O22 O22 ALATIS bmse000119 1 O20 O20 ALATIS bmse000119 1 O17 O17 ALATIS bmse000119 1 O14 O14 ALATIS bmse000119 1 C3 C3 ALATIS bmse000119 1 O15 O15 ALATIS bmse000119 1 H37 H37 ALATIS bmse000119 1 H35 H35 ALATIS bmse000119 1 H34 H34 ALATIS bmse000119 1 H32 H32 ALATIS bmse000119 1 H30 H30 ALATIS bmse000119 1 H24 H24 ALATIS bmse000119 1 H25 H25 ALATIS bmse000119 1 H44 H44 ALATIS bmse000119 1 H43 H43 ALATIS bmse000119 1 H41 H41 ALATIS bmse000119 1 H38 H38 ALATIS bmse000119 1 H36 H36 ALATIS bmse000119 1 H33 H33 ALATIS bmse000119 1 H31 H31 ALATIS bmse000119 1 H26 H26 ALATIS bmse000119 1 H27 H27 ALATIS bmse000119 1 H45 H45 ALATIS bmse000119 1 H42 H42 ALATIS bmse000119 1 H39 H39 ALATIS bmse000119 1 H28 H28 ALATIS bmse000119 1 H29 H29 ALATIS bmse000119 1 H40 H40 ALATIS bmse000119 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C11 C9 bmse000119 1 2 covalent SING C11 O23 bmse000119 1 3 covalent SING C11 O21 bmse000119 1 4 covalent SING C11 H37 bmse000119 1 5 covalent SING C9 C8 bmse000119 1 6 covalent SING C9 O19 bmse000119 1 7 covalent SING C9 H35 bmse000119 1 8 covalent SING C8 C6 bmse000119 1 9 covalent SING C8 O18 bmse000119 1 10 covalent SING C8 H34 bmse000119 1 11 covalent SING C6 C4 bmse000119 1 12 covalent SING C6 O16 bmse000119 1 13 covalent SING C6 H32 bmse000119 1 14 covalent SING C4 C1 bmse000119 1 15 covalent SING C4 O21 bmse000119 1 16 covalent SING C4 H30 bmse000119 1 17 covalent SING C1 O13 bmse000119 1 18 covalent SING C1 H24 bmse000119 1 19 covalent SING C1 H25 bmse000119 1 20 covalent SING C12 O23 bmse000119 1 21 covalent SING O19 H44 bmse000119 1 22 covalent SING O18 H43 bmse000119 1 23 covalent SING O16 H41 bmse000119 1 24 covalent SING O13 H38 bmse000119 1 25 covalent SING C12 C10 bmse000119 1 26 covalent SING C12 O22 bmse000119 1 27 covalent SING C12 C3 bmse000119 1 28 covalent SING C10 C7 bmse000119 1 29 covalent SING C10 O20 bmse000119 1 30 covalent SING C10 H36 bmse000119 1 31 covalent SING C7 C5 bmse000119 1 32 covalent SING C7 O17 bmse000119 1 33 covalent SING C7 H33 bmse000119 1 34 covalent SING C5 C2 bmse000119 1 35 covalent SING C5 O22 bmse000119 1 36 covalent SING C5 H31 bmse000119 1 37 covalent SING C2 O14 bmse000119 1 38 covalent SING C2 H26 bmse000119 1 39 covalent SING C2 H27 bmse000119 1 40 covalent SING O20 H45 bmse000119 1 41 covalent SING O17 H42 bmse000119 1 42 covalent SING O14 H39 bmse000119 1 43 covalent SING C3 O15 bmse000119 1 44 covalent SING C3 H28 bmse000119 1 45 covalent SING C3 H29 bmse000119 1 46 covalent SING O15 H40 bmse000119 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85164953 sid Sucrose 'matching entry' bmse000119 1 no PubChem 148828 sid Sucrose 'matching entry' bmse000119 1 no PubChem 5988 cid Sucrose 'matching entry' bmse000119 1 no PubChem 3389 sid Sucrose 'matching entry' bmse000119 1 no KEGG C00089 'compound ID' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 100405-08-1 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 104242-10-6 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 131932-12-2 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 146054-35-5 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 146187-04-4 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 151756-02-4 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 220376-22-7 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 29253-78-9 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 29764-06-5 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 30027-72-6 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 47167-52-2 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 47185-09-1 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 47257-91-0 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 50857-68-6 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 51909-69-4 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 57-50-1 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 64533-66-0 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 65545-99-5 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 75398-84-4 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 76056-38-7 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 78654-77-0 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 80165-03-3 'registry number' Sucrose 'matching entry' bmse000119 1 no 'CAS Registry' 8027-47- 'registry number' Sucrose 'matching entry' bmse000119 1 no CHEBI 17992 ? Sucrose 'matching entry' bmse000119 1 no EINECS 200-334-9 ? Sucrose 'matching entry' bmse000119 1 no CCRIS 2120 ? Sucrose 'matching entry' bmse000119 1 no HSDB 500 ? Sucrose 'matching entry' bmse000119 1 no NSC 406942 ? Sucrose 'matching entry' bmse000119 1 no PDB SUC 'Chemical Component' Sucrose 'matching entry' bmse000119 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000119 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000119 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Sucrose 'natural abundance' 1 $sucrose Solute 100 mM sigma Sucrose bmse000119 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000119 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000119 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000119 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000119 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000119 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Sucrose 'natural abundance' 1 $sucrose Solute 0.5 mM sigma Sucrose bmse000119 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000119 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000119 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000119 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000119 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000119 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000119 1 temperature 298 K bmse000119 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000119 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000119 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000119 1 Processing bmse000119 1 'Data analysis' bmse000119 1 'Peak picking' bmse000119 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000119 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000119 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000119 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 2 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 3 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 4 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 5 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 6 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 7 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 8 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 9 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000119 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000119 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000119 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000119 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000119 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000119 1 2 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000119 1 2 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000119 1 2 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000119 1 2 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000119 1 3 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000119 1 3 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000119 1 3 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000119 1 4 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000119 1 4 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000119 1 4 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000119 1 5 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000119 1 5 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000119 1 5 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000119 1 6 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000119 1 6 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000119 1 6 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000119 1 7 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000119 1 7 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000119 1 7 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000119 1 8 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000119 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000119 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000119 1 9 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000119 1 9 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000119 1 9 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000119 1 10 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000119 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000119 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000119 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000119 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000119 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H, 0.5 mM' 1 $sample_1 bmse000119 1 2 '1D 1H' 1 $sample_1 bmse000119 1 3 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000119 1 4 '1D 13C' 1 $sample_1 bmse000119 1 5 '1D DEPT90' 1 $sample_1 bmse000119 1 6 '1D DEPT135' 1 $sample_1 bmse000119 1 7 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000119 1 8 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000119 1 9 '2D [1H,1H]-COSY' 1 $sample_1 bmse000119 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000119 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000119 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C11 C 13 94.906 1 C1 bmse000119 1 2 1 1 1 C9 C 13 79.044 4 C2 bmse000119 1 3 1 1 1 C9 C 13 76.671 4 C2 bmse000119 1 4 1 1 1 C9 C 13 75.258 4 C2 bmse000119 1 5 1 1 1 C9 C 13 75.118 4 C2 bmse000119 1 6 1 1 1 C9 C 13 73.783 4 C2 bmse000119 1 7 1 1 1 C9 C 13 71.904 4 C2 bmse000119 1 8 1 1 1 C8 C 13 79.044 4 C3 bmse000119 1 9 1 1 1 C8 C 13 76.671 4 C3 bmse000119 1 10 1 1 1 C8 C 13 75.258 4 C3 bmse000119 1 11 1 1 1 C8 C 13 75.118 4 C3 bmse000119 1 12 1 1 1 C8 C 13 73.783 4 C3 bmse000119 1 13 1 1 1 C8 C 13 71.904 4 C3 bmse000119 1 14 1 1 1 C6 C 13 79.044 4 C4 bmse000119 1 15 1 1 1 C6 C 13 76.671 4 C4 bmse000119 1 16 1 1 1 C6 C 13 75.258 4 C4 bmse000119 1 17 1 1 1 C6 C 13 75.118 4 C4 bmse000119 1 18 1 1 1 C6 C 13 73.783 4 C4 bmse000119 1 19 1 1 1 C6 C 13 71.904 4 C4 bmse000119 1 20 1 1 1 C4 C 13 79.044 4 C5 bmse000119 1 21 1 1 1 C4 C 13 76.671 4 C5 bmse000119 1 22 1 1 1 C4 C 13 75.258 4 C5 bmse000119 1 23 1 1 1 C4 C 13 75.118 4 C5 bmse000119 1 24 1 1 1 C4 C 13 73.783 4 C5 bmse000119 1 25 1 1 1 C4 C 13 71.904 4 C5 bmse000119 1 26 1 1 1 C1 C 13 65.098 4 C6 bmse000119 1 27 1 1 1 C1 C 13 63.991 4 C6 bmse000119 1 28 1 1 1 C1 C 13 62.786 4 C6 bmse000119 1 29 1 1 1 C12 C 13 106.407 1 C13 bmse000119 1 30 1 1 1 C10 C 13 79.044 4 C14 bmse000119 1 31 1 1 1 C10 C 13 76.671 4 C14 bmse000119 1 32 1 1 1 C10 C 13 75.258 4 C14 bmse000119 1 33 1 1 1 C10 C 13 75.118 4 C14 bmse000119 1 34 1 1 1 C10 C 13 73.783 4 C14 bmse000119 1 35 1 1 1 C10 C 13 71.904 4 C14 bmse000119 1 36 1 1 1 C7 C 13 79.044 4 C15 bmse000119 1 37 1 1 1 C7 C 13 76.671 4 C15 bmse000119 1 38 1 1 1 C7 C 13 75.258 4 C15 bmse000119 1 39 1 1 1 C7 C 13 75.118 4 C15 bmse000119 1 40 1 1 1 C7 C 13 73.783 4 C15 bmse000119 1 41 1 1 1 C7 C 13 71.904 4 C15 bmse000119 1 42 1 1 1 C5 C 13 84.088 1 C16 bmse000119 1 43 1 1 1 C2 C 13 65.098 ? C17 bmse000119 1 44 1 1 1 C2 C 13 63.991 ? C17 bmse000119 1 45 1 1 1 C2 C 13 62.786 ? C17 bmse000119 1 46 1 1 1 C3 C 13 65.098 4 C22 bmse000119 1 47 1 1 1 C3 C 13 63.991 4 C22 bmse000119 1 48 1 1 1 C3 C 13 62.786 4 C22 bmse000119 1 49 1 1 1 H37 H 1 5.403 1 H24 bmse000119 1 50 1 1 1 H35 H 1 4.209 4 H25 bmse000119 1 51 1 1 1 H35 H 1 4.042 4 H25 bmse000119 1 52 1 1 1 H35 H 1 3.817 4 H25 bmse000119 1 53 1 1 1 H35 H 1 3.752 4 H25 bmse000119 1 54 1 1 1 H35 H 1 3.547 4 H25 bmse000119 1 55 1 1 1 H35 H 1 3.461 4 H25 bmse000119 1 56 1 1 1 H34 H 1 4.209 4 H26 bmse000119 1 57 1 1 1 H34 H 1 4.042 4 H26 bmse000119 1 58 1 1 1 H34 H 1 3.817 4 H26 bmse000119 1 59 1 1 1 H34 H 1 3.752 4 H26 bmse000119 1 60 1 1 1 H34 H 1 3.547 4 H26 bmse000119 1 61 1 1 1 H34 H 1 3.461 4 H26 bmse000119 1 62 1 1 1 H32 H 1 4.209 4 H27 bmse000119 1 63 1 1 1 H32 H 1 4.042 4 H27 bmse000119 1 64 1 1 1 H32 H 1 3.817 4 H27 bmse000119 1 65 1 1 1 H32 H 1 3.752 4 H27 bmse000119 1 66 1 1 1 H32 H 1 3.547 4 H27 bmse000119 1 67 1 1 1 H32 H 1 3.461 4 H27 bmse000119 1 68 1 1 1 H30 H 1 4.209 4 H28 bmse000119 1 69 1 1 1 H30 H 1 4.042 4 H28 bmse000119 1 70 1 1 1 H30 H 1 3.817 4 H28 bmse000119 1 71 1 1 1 H30 H 1 3.752 4 H28 bmse000119 1 72 1 1 1 H30 H 1 3.547 4 H28 bmse000119 1 73 1 1 1 H30 H 1 3.461 4 H28 bmse000119 1 74 1 1 1 H24 H 1 3.665 4 H29 bmse000119 1 75 1 1 1 H25 H 1 3.665 4 H30 bmse000119 1 76 1 1 1 H36 H 1 4.209 4 H35 bmse000119 1 77 1 1 1 H36 H 1 4.042 4 H35 bmse000119 1 78 1 1 1 H36 H 1 3.817 4 H35 bmse000119 1 79 1 1 1 H36 H 1 3.752 4 H35 bmse000119 1 80 1 1 1 H36 H 1 3.547 4 H35 bmse000119 1 81 1 1 1 H36 H 1 3.461 4 H35 bmse000119 1 82 1 1 1 H33 H 1 4.209 4 H36 bmse000119 1 83 1 1 1 H33 H 1 4.042 4 H36 bmse000119 1 84 1 1 1 H33 H 1 3.817 4 H36 bmse000119 1 85 1 1 1 H33 H 1 3.752 4 H36 bmse000119 1 86 1 1 1 H33 H 1 3.547 4 H36 bmse000119 1 87 1 1 1 H33 H 1 3.461 4 H36 bmse000119 1 88 1 1 1 H31 H 1 3.886 1 H37 bmse000119 1 89 1 1 1 H26 H 1 3.665 4 H38 bmse000119 1 90 1 1 1 H27 H 1 3.665 4 H39 bmse000119 1 91 1 1 1 H28 H 1 3.665 4 H43 bmse000119 1 92 1 1 1 H29 H 1 3.665 4 H44 bmse000119 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000119 1 1 8 bmse000119 1 1 14 bmse000119 1 1 20 bmse000119 1 1 30 bmse000119 1 1 36 bmse000119 1 2 3 bmse000119 1 2 9 bmse000119 1 2 15 bmse000119 1 2 21 bmse000119 1 2 31 bmse000119 1 2 37 bmse000119 1 3 4 bmse000119 1 3 10 bmse000119 1 3 16 bmse000119 1 3 22 bmse000119 1 3 32 bmse000119 1 3 38 bmse000119 1 4 5 bmse000119 1 4 11 bmse000119 1 4 17 bmse000119 1 4 23 bmse000119 1 4 33 bmse000119 1 4 39 bmse000119 1 5 6 bmse000119 1 5 12 bmse000119 1 5 18 bmse000119 1 5 24 bmse000119 1 5 34 bmse000119 1 5 40 bmse000119 1 6 7 bmse000119 1 6 13 bmse000119 1 6 19 bmse000119 1 6 25 bmse000119 1 6 35 bmse000119 1 6 41 bmse000119 1 7 26 bmse000119 1 7 43 bmse000119 1 7 46 bmse000119 1 8 27 bmse000119 1 8 44 bmse000119 1 8 47 bmse000119 1 9 28 bmse000119 1 9 45 bmse000119 1 9 48 bmse000119 1 10 50 bmse000119 1 10 56 bmse000119 1 10 62 bmse000119 1 10 68 bmse000119 1 10 76 bmse000119 1 10 82 bmse000119 1 11 51 bmse000119 1 11 57 bmse000119 1 11 63 bmse000119 1 11 69 bmse000119 1 11 77 bmse000119 1 11 83 bmse000119 1 12 52 bmse000119 1 12 58 bmse000119 1 12 64 bmse000119 1 12 70 bmse000119 1 12 78 bmse000119 1 12 84 bmse000119 1 13 53 bmse000119 1 13 59 bmse000119 1 13 65 bmse000119 1 13 71 bmse000119 1 13 79 bmse000119 1 13 85 bmse000119 1 14 54 bmse000119 1 14 60 bmse000119 1 14 66 bmse000119 1 14 72 bmse000119 1 14 80 bmse000119 1 14 86 bmse000119 1 15 55 bmse000119 1 15 61 bmse000119 1 15 67 bmse000119 1 15 73 bmse000119 1 15 81 bmse000119 1 15 87 bmse000119 1 16 74 bmse000119 1 16 75 bmse000119 1 16 89 bmse000119 1 16 90 bmse000119 1 16 91 bmse000119 1 16 92 bmse000119 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000119 _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 '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000119 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000119 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000119 1 2 bmse000119 1 3 bmse000119 1 4 bmse000119 1 5 bmse000119 1 6 bmse000119 1 7 bmse000119 1 8 bmse000119 1 9 bmse000119 1 10 bmse000119 1 11 bmse000119 1 12 bmse000119 1 13 bmse000119 1 14 bmse000119 1 15 bmse000119 1 16 bmse000119 1 17 bmse000119 1 18 bmse000119 1 19 bmse000119 1 20 bmse000119 1 21 bmse000119 1 22 bmse000119 1 23 bmse000119 1 24 bmse000119 1 25 bmse000119 1 26 bmse000119 1 27 bmse000119 1 28 bmse000119 1 29 bmse000119 1 30 bmse000119 1 31 bmse000119 1 32 bmse000119 1 33 bmse000119 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.25 Height bmse000119 1 2 4.27 Height bmse000119 1 3 4.56 Height bmse000119 1 4 5.66 Height bmse000119 1 5 2.55 Height bmse000119 1 6 4.67 Height bmse000119 1 7 2.47 Height bmse000119 1 8 1.11 Height bmse000119 1 9 1.30 Height bmse000119 1 10 1.82 Height bmse000119 1 11 1.80 Height bmse000119 1 12 1.18 Height bmse000119 1 13 1.47 Height bmse000119 1 14 1.50 Height bmse000119 1 15 0.91 Height bmse000119 1 16 2.18 Height bmse000119 1 17 1.54 Height bmse000119 1 18 1.32 Height bmse000119 1 19 2.25 Height bmse000119 1 20 9.98 Height bmse000119 1 21 11.84 Height bmse000119 1 22 8.82 Height bmse000119 1 23 1.96 Height bmse000119 1 24 3.64 Height bmse000119 1 25 2.64 Height bmse000119 1 26 15.00 Height bmse000119 1 27 2.96 Height bmse000119 1 28 2.77 Height bmse000119 1 29 2.43 Height bmse000119 1 30 2.41 Height bmse000119 1 31 2.57 Height bmse000119 1 32 3.88 Height bmse000119 1 33 1.93 Height bmse000119 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.4079 bmse000119 1 2 1 5.4001 bmse000119 1 3 1 4.2191 bmse000119 1 4 1 4.2015 bmse000119 1 5 1 4.0610 bmse000119 1 6 1 4.0438 bmse000119 1 7 1 4.0265 bmse000119 1 8 1 3.9009 bmse000119 1 9 1 3.8930 bmse000119 1 10 1 3.8888 bmse000119 1 11 1 3.8808 bmse000119 1 12 1 3.8768 bmse000119 1 13 1 3.8718 bmse000119 1 14 1 3.8640 bmse000119 1 15 1 3.8527 bmse000119 1 16 1 3.8465 bmse000119 1 17 1 3.8403 bmse000119 1 18 1 3.8332 bmse000119 1 19 1 3.8258 bmse000119 1 20 1 3.8169 bmse000119 1 21 1 3.8107 bmse000119 1 22 1 3.8046 bmse000119 1 23 1 3.7722 bmse000119 1 24 1 3.7529 bmse000119 1 25 1 3.7338 bmse000119 1 26 1 3.6655 bmse000119 1 27 1 3.5620 bmse000119 1 28 1 3.5542 bmse000119 1 29 1 3.5420 bmse000119 1 30 1 3.5342 bmse000119 1 31 1 3.4811 bmse000119 1 32 1 3.4622 bmse000119 1 33 1 3.4432 bmse000119 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000119 _Spectral_peak_list.ID 2 _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 2 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000119 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000119 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000119 2 2 bmse000119 2 3 bmse000119 2 4 bmse000119 2 5 bmse000119 2 6 bmse000119 2 7 bmse000119 2 8 bmse000119 2 9 bmse000119 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000119 2 2 1 0.5 integration bmse000119 2 3 1 0.5 integration bmse000119 2 4 1 0.5 integration bmse000119 2 5 5.5 ? integration bmse000119 2 6 1 0.5 integration bmse000119 2 7 2 0.5 integration bmse000119 2 8 1 0.5 integration bmse000119 2 9 1 0.5 integration bmse000119 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.403 ? bmse000119 2 2 1 4.209 d bmse000119 2 3 1 4.042 t bmse000119 2 4 1 3.886 m bmse000119 2 5 1 3.817 s bmse000119 2 6 1 3.752 t bmse000119 2 7 1 3.665 s bmse000119 2 8 1 3.547 dd bmse000119 2 9 1 3.461 t bmse000119 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.403 1 1 1 1 H37 bmse000119 2 2 1 4.209 1 1 1 1 H35 bmse000119 2 2 1 4.209 1 1 1 1 H34 bmse000119 2 2 1 4.209 1 1 1 1 H32 bmse000119 2 2 1 4.209 1 1 1 1 H30 bmse000119 2 2 1 4.209 1 1 1 1 H36 bmse000119 2 2 1 4.209 1 1 1 1 H33 bmse000119 2 3 1 4.042 1 1 1 1 H35 bmse000119 2 3 1 4.042 1 1 1 1 H34 bmse000119 2 3 1 4.042 1 1 1 1 H32 bmse000119 2 3 1 4.042 1 1 1 1 H30 bmse000119 2 3 1 4.042 1 1 1 1 H36 bmse000119 2 3 1 4.042 1 1 1 1 H33 bmse000119 2 4 1 3.886 1 1 1 1 H31 bmse000119 2 5 1 3.817 1 1 1 1 H35 bmse000119 2 5 1 3.817 1 1 1 1 H34 bmse000119 2 5 1 3.817 1 1 1 1 H32 bmse000119 2 5 1 3.817 1 1 1 1 H30 bmse000119 2 5 1 3.817 1 1 1 1 H36 bmse000119 2 5 1 3.817 1 1 1 1 H33 bmse000119 2 6 1 3.752 1 1 1 1 H35 bmse000119 2 6 1 3.752 1 1 1 1 H34 bmse000119 2 6 1 3.752 1 1 1 1 H32 bmse000119 2 6 1 3.752 1 1 1 1 H30 bmse000119 2 6 1 3.752 1 1 1 1 H36 bmse000119 2 6 1 3.752 1 1 1 1 H33 bmse000119 2 7 1 3.665 1 1 1 1 H24 bmse000119 2 7 1 3.665 1 1 1 1 H25 bmse000119 2 7 1 3.665 1 1 1 1 H26 bmse000119 2 7 1 3.665 1 1 1 1 H27 bmse000119 2 7 1 3.665 1 1 1 1 H28 bmse000119 2 7 1 3.665 1 1 1 1 H29 bmse000119 2 8 1 3.547 1 1 1 1 H35 bmse000119 2 8 1 3.547 1 1 1 1 H34 bmse000119 2 8 1 3.547 1 1 1 1 H32 bmse000119 2 8 1 3.547 1 1 1 1 H30 bmse000119 2 8 1 3.547 1 1 1 1 H36 bmse000119 2 8 1 3.547 1 1 1 1 H33 bmse000119 2 9 1 3.461 1 1 1 1 H35 bmse000119 2 9 1 3.461 1 1 1 1 H34 bmse000119 2 9 1 3.461 1 1 1 1 H32 bmse000119 2 9 1 3.461 1 1 1 1 H30 bmse000119 2 9 1 3.461 1 1 1 1 H36 bmse000119 2 9 1 3.461 1 1 1 1 H33 bmse000119 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000119 2 2 bmse000119 2 3 bmse000119 2 4 bmse000119 2 5 bmse000119 2 6 bmse000119 2 7 bmse000119 2 8 bmse000119 2 9 bmse000119 2 10 bmse000119 2 11 bmse000119 2 12 bmse000119 2 13 bmse000119 2 14 bmse000119 2 15 bmse000119 2 16 bmse000119 2 17 bmse000119 2 18 bmse000119 2 19 bmse000119 2 20 bmse000119 2 21 bmse000119 2 22 bmse000119 2 23 bmse000119 2 24 bmse000119 2 25 bmse000119 2 26 bmse000119 2 27 bmse000119 2 28 bmse000119 2 29 bmse000119 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 84350824 Height bmse000119 2 2 83978688 Height bmse000119 2 3 75568600 Height bmse000119 2 4 90790384 Height bmse000119 2 5 43186464 Height bmse000119 2 6 83501800 Height bmse000119 2 7 41639452 Height bmse000119 2 8 19234086 Height bmse000119 2 9 34523432 Height bmse000119 2 10 37213276 Height bmse000119 2 11 27777060 Height bmse000119 2 12 27536664 Height bmse000119 2 13 44483816 Height bmse000119 2 14 34496508 Height bmse000119 2 15 31307854 Height bmse000119 2 16 223783792 Height bmse000119 2 17 271195328 Height bmse000119 2 18 204896640 Height bmse000119 2 19 35390080 Height bmse000119 2 20 73007512 Height bmse000119 2 21 46653920 Height bmse000119 2 22 289792448 Height bmse000119 2 23 50504004 Height bmse000119 2 24 49852404 Height bmse000119 2 25 41820904 Height bmse000119 2 26 42107320 Height bmse000119 2 27 44454208 Height bmse000119 2 28 73416296 Height bmse000119 2 29 33645712 Height bmse000119 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.406 bmse000119 2 2 1 5.398 bmse000119 2 3 1 4.218 bmse000119 2 4 1 4.200 bmse000119 2 5 1 4.059 bmse000119 2 6 1 4.042 bmse000119 2 7 1 4.024 bmse000119 2 8 1 3.900 bmse000119 2 9 1 3.887 bmse000119 2 10 1 3.880 bmse000119 2 11 1 3.870 bmse000119 2 12 1 3.862 bmse000119 2 13 1 3.844 bmse000119 2 14 1 3.839 bmse000119 2 15 1 3.831 bmse000119 2 16 1 3.815 bmse000119 2 17 1 3.809 bmse000119 2 18 1 3.804 bmse000119 2 19 1 3.770 bmse000119 2 20 1 3.752 bmse000119 2 21 1 3.733 bmse000119 2 22 1 3.664 bmse000119 2 23 1 3.561 bmse000119 2 24 1 3.554 bmse000119 2 25 1 3.540 bmse000119 2 26 1 3.533 bmse000119 2 27 1 3.479 bmse000119 2 28 1 3.460 bmse000119 2 29 1 3.441 bmse000119 2 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000119 _Spectral_peak_list.ID 3 _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 4 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000119 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000119 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000119 3 2 bmse000119 3 3 bmse000119 3 4 bmse000119 3 5 bmse000119 3 6 bmse000119 3 7 bmse000119 3 8 bmse000119 3 9 bmse000119 3 10 bmse000119 3 11 bmse000119 3 12 bmse000119 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 106.407 bmse000119 3 2 1 94.906 bmse000119 3 3 1 84.088 bmse000119 3 4 1 79.044 bmse000119 3 5 1 76.671 bmse000119 3 6 1 75.258 bmse000119 3 7 1 75.118 bmse000119 3 8 1 73.783 bmse000119 3 9 1 71.904 bmse000119 3 10 1 65.098 bmse000119 3 11 1 63.991 bmse000119 3 12 1 62.786 bmse000119 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 106.407 1 1 1 1 C12 bmse000119 3 2 1 94.906 1 1 1 1 C11 bmse000119 3 3 1 84.088 1 1 1 1 C5 bmse000119 3 4 1 79.044 1 1 1 1 C10 bmse000119 3 4 1 79.044 1 1 1 1 C7 bmse000119 3 4 1 79.044 1 1 1 1 C9 bmse000119 3 4 1 79.044 1 1 1 1 C8 bmse000119 3 4 1 79.044 1 1 1 1 C6 bmse000119 3 4 1 79.044 1 1 1 1 C4 bmse000119 3 5 1 76.671 1 1 1 1 C10 bmse000119 3 5 1 76.671 1 1 1 1 C7 bmse000119 3 5 1 76.671 1 1 1 1 C9 bmse000119 3 5 1 76.671 1 1 1 1 C8 bmse000119 3 5 1 76.671 1 1 1 1 C6 bmse000119 3 5 1 76.671 1 1 1 1 C4 bmse000119 3 6 1 75.258 1 1 1 1 C10 bmse000119 3 6 1 75.258 1 1 1 1 C7 bmse000119 3 6 1 75.258 1 1 1 1 C9 bmse000119 3 6 1 75.258 1 1 1 1 C8 bmse000119 3 6 1 75.258 1 1 1 1 C6 bmse000119 3 6 1 75.258 1 1 1 1 C4 bmse000119 3 7 1 75.118 1 1 1 1 C10 bmse000119 3 7 1 75.118 1 1 1 1 C7 bmse000119 3 7 1 75.118 1 1 1 1 C9 bmse000119 3 7 1 75.118 1 1 1 1 C8 bmse000119 3 7 1 75.118 1 1 1 1 C6 bmse000119 3 7 1 75.118 1 1 1 1 C4 bmse000119 3 8 1 73.783 1 1 1 1 C10 bmse000119 3 8 1 73.783 1 1 1 1 C7 bmse000119 3 8 1 73.783 1 1 1 1 C9 bmse000119 3 8 1 73.783 1 1 1 1 C8 bmse000119 3 8 1 73.783 1 1 1 1 C6 bmse000119 3 8 1 73.783 1 1 1 1 C4 bmse000119 3 9 1 71.904 1 1 1 1 C10 bmse000119 3 9 1 71.904 1 1 1 1 C7 bmse000119 3 9 1 71.904 1 1 1 1 C9 bmse000119 3 9 1 71.904 1 1 1 1 C8 bmse000119 3 9 1 71.904 1 1 1 1 C6 bmse000119 3 9 1 71.904 1 1 1 1 C4 bmse000119 3 10 1 65.098 1 1 1 1 C2 bmse000119 3 10 1 65.098 1 1 1 1 C3 bmse000119 3 10 1 65.098 1 1 1 1 C1 bmse000119 3 11 1 63.991 1 1 1 1 C2 bmse000119 3 11 1 63.991 1 1 1 1 C3 bmse000119 3 11 1 63.991 1 1 1 1 C1 bmse000119 3 12 1 62.786 1 1 1 1 C2 bmse000119 3 12 1 62.786 1 1 1 1 C3 bmse000119 3 12 1 62.786 1 1 1 1 C1 bmse000119 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000119 3 2 bmse000119 3 3 bmse000119 3 4 bmse000119 3 5 bmse000119 3 6 bmse000119 3 7 bmse000119 3 8 bmse000119 3 9 bmse000119 3 10 bmse000119 3 11 bmse000119 3 12 bmse000119 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 180874240 Height bmse000119 3 2 193554192 Height bmse000119 3 3 184830176 Height bmse000119 3 4 187173520 Height bmse000119 3 5 153899328 Height bmse000119 3 6 203927728 Height bmse000119 3 7 176852496 Height bmse000119 3 8 194692624 Height bmse000119 3 9 207372016 Height bmse000119 3 10 170050336 Height bmse000119 3 11 156643216 Height bmse000119 3 12 160562144 Height bmse000119 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 106.420 bmse000119 3 2 1 94.928 bmse000119 3 3 1 84.109 bmse000119 3 4 1 79.064 bmse000119 3 5 1 76.688 bmse000119 3 6 1 75.278 bmse000119 3 7 1 75.136 bmse000119 3 8 1 73.804 bmse000119 3 9 1 71.924 bmse000119 3 10 1 65.116 bmse000119 3 11 1 64.011 bmse000119 3 12 1 62.803 bmse000119 3 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000119 _Spectral_peak_list.ID 4 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000119 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000119 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000119 4 2 bmse000119 4 3 bmse000119 4 4 bmse000119 4 5 bmse000119 4 6 bmse000119 4 7 bmse000119 4 8 bmse000119 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 94.905 bmse000119 4 2 1 84.088 bmse000119 4 3 1 79.042 bmse000119 4 4 1 76.668 bmse000119 4 5 1 75.257 bmse000119 4 6 1 75.115 bmse000119 4 7 1 73.783 bmse000119 4 8 1 71.903 bmse000119 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 94.905 1 1 1 1 C11 bmse000119 4 2 1 84.088 1 1 1 1 C5 bmse000119 4 3 1 79.042 1 1 1 1 C10 bmse000119 4 3 1 79.042 1 1 1 1 C7 bmse000119 4 3 1 79.042 1 1 1 1 C9 bmse000119 4 3 1 79.042 1 1 1 1 C8 bmse000119 4 3 1 79.042 1 1 1 1 C6 bmse000119 4 3 1 79.042 1 1 1 1 C4 bmse000119 4 4 1 76.668 1 1 1 1 C10 bmse000119 4 4 1 76.668 1 1 1 1 C7 bmse000119 4 4 1 76.668 1 1 1 1 C9 bmse000119 4 4 1 76.668 1 1 1 1 C8 bmse000119 4 4 1 76.668 1 1 1 1 C6 bmse000119 4 4 1 76.668 1 1 1 1 C4 bmse000119 4 5 1 75.257 1 1 1 1 C10 bmse000119 4 5 1 75.257 1 1 1 1 C7 bmse000119 4 5 1 75.257 1 1 1 1 C9 bmse000119 4 5 1 75.257 1 1 1 1 C8 bmse000119 4 5 1 75.257 1 1 1 1 C6 bmse000119 4 5 1 75.257 1 1 1 1 C4 bmse000119 4 6 1 75.115 1 1 1 1 C10 bmse000119 4 6 1 75.115 1 1 1 1 C7 bmse000119 4 6 1 75.115 1 1 1 1 C9 bmse000119 4 6 1 75.115 1 1 1 1 C8 bmse000119 4 6 1 75.115 1 1 1 1 C6 bmse000119 4 6 1 75.115 1 1 1 1 C4 bmse000119 4 7 1 73.783 1 1 1 1 C10 bmse000119 4 7 1 73.783 1 1 1 1 C7 bmse000119 4 7 1 73.783 1 1 1 1 C9 bmse000119 4 7 1 73.783 1 1 1 1 C8 bmse000119 4 7 1 73.783 1 1 1 1 C6 bmse000119 4 7 1 73.783 1 1 1 1 C4 bmse000119 4 8 1 71.903 1 1 1 1 C10 bmse000119 4 8 1 71.903 1 1 1 1 C7 bmse000119 4 8 1 71.903 1 1 1 1 C9 bmse000119 4 8 1 71.903 1 1 1 1 C8 bmse000119 4 8 1 71.903 1 1 1 1 C6 bmse000119 4 8 1 71.903 1 1 1 1 C4 bmse000119 4 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000119 _Spectral_peak_list.ID 5 _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 6 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000119 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000119 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000119 5 2 bmse000119 5 3 bmse000119 5 4 bmse000119 5 5 bmse000119 5 6 bmse000119 5 7 bmse000119 5 8 bmse000119 5 9 bmse000119 5 10 bmse000119 5 11 bmse000119 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 94.905 positive bmse000119 5 2 1 84.087 positive bmse000119 5 3 1 79.041 positive bmse000119 5 4 1 76.667 positive bmse000119 5 5 1 75.256 positive bmse000119 5 6 1 75.114 positive bmse000119 5 7 1 73.782 positive bmse000119 5 8 1 71.902 positive bmse000119 5 9 1 65.096 negative bmse000119 5 10 1 63.987 negative bmse000119 5 11 1 62.783 negative bmse000119 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 94.905 1 1 1 1 C11 bmse000119 5 2 1 84.087 1 1 1 1 C5 bmse000119 5 3 1 79.041 1 1 1 1 C10 bmse000119 5 3 1 79.041 1 1 1 1 C7 bmse000119 5 3 1 79.041 1 1 1 1 C9 bmse000119 5 3 1 79.041 1 1 1 1 C8 bmse000119 5 3 1 79.041 1 1 1 1 C6 bmse000119 5 3 1 79.041 1 1 1 1 C4 bmse000119 5 4 1 76.667 1 1 1 1 C10 bmse000119 5 4 1 76.667 1 1 1 1 C7 bmse000119 5 4 1 76.667 1 1 1 1 C9 bmse000119 5 4 1 76.667 1 1 1 1 C8 bmse000119 5 4 1 76.667 1 1 1 1 C6 bmse000119 5 4 1 76.667 1 1 1 1 C4 bmse000119 5 5 1 75.256 1 1 1 1 C10 bmse000119 5 5 1 75.256 1 1 1 1 C7 bmse000119 5 5 1 75.256 1 1 1 1 C9 bmse000119 5 5 1 75.256 1 1 1 1 C8 bmse000119 5 5 1 75.256 1 1 1 1 C6 bmse000119 5 5 1 75.256 1 1 1 1 C4 bmse000119 5 6 1 75.114 1 1 1 1 C10 bmse000119 5 6 1 75.114 1 1 1 1 C7 bmse000119 5 6 1 75.114 1 1 1 1 C9 bmse000119 5 6 1 75.114 1 1 1 1 C8 bmse000119 5 6 1 75.114 1 1 1 1 C6 bmse000119 5 6 1 75.114 1 1 1 1 C4 bmse000119 5 7 1 73.782 1 1 1 1 C10 bmse000119 5 7 1 73.782 1 1 1 1 C7 bmse000119 5 7 1 73.782 1 1 1 1 C9 bmse000119 5 7 1 73.782 1 1 1 1 C8 bmse000119 5 7 1 73.782 1 1 1 1 C6 bmse000119 5 7 1 73.782 1 1 1 1 C4 bmse000119 5 8 1 71.902 1 1 1 1 C10 bmse000119 5 8 1 71.902 1 1 1 1 C7 bmse000119 5 8 1 71.902 1 1 1 1 C9 bmse000119 5 8 1 71.902 1 1 1 1 C8 bmse000119 5 8 1 71.902 1 1 1 1 C6 bmse000119 5 8 1 71.902 1 1 1 1 C4 bmse000119 5 9 1 65.096 1 1 1 1 C2 bmse000119 5 9 1 65.096 1 1 1 1 C3 bmse000119 5 9 1 65.096 1 1 1 1 C1 bmse000119 5 10 1 63.987 1 1 1 1 C2 bmse000119 5 10 1 63.987 1 1 1 1 C3 bmse000119 5 10 1 63.987 1 1 1 1 C1 bmse000119 5 11 1 62.783 1 1 1 1 C2 bmse000119 5 11 1 62.783 1 1 1 1 C3 bmse000119 5 11 1 62.783 1 1 1 1 C1 bmse000119 5 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000119 _Spectral_peak_list.ID 6 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000119 6 2 C 13 'Full C' 18854.049891114 bmse000119 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000119 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000119 6 2 bmse000119 6 3 bmse000119 6 4 bmse000119 6 5 bmse000119 6 6 bmse000119 6 7 bmse000119 6 8 bmse000119 6 9 bmse000119 6 10 bmse000119 6 11 bmse000119 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.403 1JCH bmse000119 6 1 2 94.860 1JCH bmse000119 6 2 1 3.879 1JCH bmse000119 6 2 2 84.036 1JCH bmse000119 6 3 1 4.208 1JCH bmse000119 6 3 2 79.029 1JCH bmse000119 6 4 1 4.041 1JCH bmse000119 6 4 2 76.668 1JCH bmse000119 6 5 1 3.751 1JCH bmse000119 6 5 2 75.205 1JCH bmse000119 6 6 1 3.831 1JCH bmse000119 6 6 2 75.064 1JCH bmse000119 6 7 1 3.546 1JCH bmse000119 6 7 2 73.743 1JCH bmse000119 6 8 1 3.461 1JCH bmse000119 6 8 2 71.904 1JCH bmse000119 6 9 1 3.811 1JCH bmse000119 6 9 2 65.073 1JCH bmse000119 6 10 1 3.664 1JCH bmse000119 6 10 2 63.954 1JCH bmse000119 6 11 1 3.807 1JCH bmse000119 6 11 2 62.729 1JCH bmse000119 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.403 1 1 1 1 H37 bmse000119 6 1 2 94.860 1 1 1 1 C11 bmse000119 6 2 1 3.879 1 1 1 1 H31 bmse000119 6 2 2 84.036 1 1 1 1 C5 bmse000119 6 3 1 4.208 1 1 1 1 H35 bmse000119 6 3 1 4.208 1 1 1 1 H34 bmse000119 6 3 1 4.208 1 1 1 1 H32 bmse000119 6 3 1 4.208 1 1 1 1 H30 bmse000119 6 3 1 4.208 1 1 1 1 H36 bmse000119 6 3 1 4.208 1 1 1 1 H33 bmse000119 6 3 2 79.029 1 1 1 1 C10 bmse000119 6 3 2 79.029 1 1 1 1 C7 bmse000119 6 3 2 79.029 1 1 1 1 C9 bmse000119 6 3 2 79.029 1 1 1 1 C8 bmse000119 6 3 2 79.029 1 1 1 1 C6 bmse000119 6 3 2 79.029 1 1 1 1 C4 bmse000119 6 4 1 4.041 1 1 1 1 H35 bmse000119 6 4 1 4.041 1 1 1 1 H34 bmse000119 6 4 1 4.041 1 1 1 1 H32 bmse000119 6 4 1 4.041 1 1 1 1 H30 bmse000119 6 4 1 4.041 1 1 1 1 H36 bmse000119 6 4 1 4.041 1 1 1 1 H33 bmse000119 6 4 2 76.668 1 1 1 1 C10 bmse000119 6 4 2 76.668 1 1 1 1 C7 bmse000119 6 4 2 76.668 1 1 1 1 C9 bmse000119 6 4 2 76.668 1 1 1 1 C8 bmse000119 6 4 2 76.668 1 1 1 1 C6 bmse000119 6 4 2 76.668 1 1 1 1 C4 bmse000119 6 5 1 3.751 1 1 1 1 H35 bmse000119 6 5 1 3.751 1 1 1 1 H34 bmse000119 6 5 1 3.751 1 1 1 1 H32 bmse000119 6 5 1 3.751 1 1 1 1 H30 bmse000119 6 5 1 3.751 1 1 1 1 H36 bmse000119 6 5 1 3.751 1 1 1 1 H33 bmse000119 6 5 2 75.205 1 1 1 1 C10 bmse000119 6 5 2 75.205 1 1 1 1 C7 bmse000119 6 5 2 75.205 1 1 1 1 C9 bmse000119 6 5 2 75.205 1 1 1 1 C8 bmse000119 6 5 2 75.205 1 1 1 1 C6 bmse000119 6 5 2 75.205 1 1 1 1 C4 bmse000119 6 6 1 3.831 1 1 1 1 H35 bmse000119 6 6 1 3.831 1 1 1 1 H34 bmse000119 6 6 1 3.831 1 1 1 1 H32 bmse000119 6 6 1 3.831 1 1 1 1 H30 bmse000119 6 6 1 3.831 1 1 1 1 H36 bmse000119 6 6 1 3.831 1 1 1 1 H33 bmse000119 6 6 2 75.064 1 1 1 1 C10 bmse000119 6 6 2 75.064 1 1 1 1 C7 bmse000119 6 6 2 75.064 1 1 1 1 C9 bmse000119 6 6 2 75.064 1 1 1 1 C8 bmse000119 6 6 2 75.064 1 1 1 1 C6 bmse000119 6 6 2 75.064 1 1 1 1 C4 bmse000119 6 7 1 3.546 1 1 1 1 H35 bmse000119 6 7 1 3.546 1 1 1 1 H34 bmse000119 6 7 1 3.546 1 1 1 1 H32 bmse000119 6 7 1 3.546 1 1 1 1 H30 bmse000119 6 7 1 3.546 1 1 1 1 H36 bmse000119 6 7 1 3.546 1 1 1 1 H33 bmse000119 6 7 2 73.743 1 1 1 1 C10 bmse000119 6 7 2 73.743 1 1 1 1 C7 bmse000119 6 7 2 73.743 1 1 1 1 C9 bmse000119 6 7 2 73.743 1 1 1 1 C8 bmse000119 6 7 2 73.743 1 1 1 1 C6 bmse000119 6 7 2 73.743 1 1 1 1 C4 bmse000119 6 8 1 3.461 1 1 1 1 H35 bmse000119 6 8 1 3.461 1 1 1 1 H34 bmse000119 6 8 1 3.461 1 1 1 1 H32 bmse000119 6 8 1 3.461 1 1 1 1 H30 bmse000119 6 8 1 3.461 1 1 1 1 H36 bmse000119 6 8 1 3.461 1 1 1 1 H33 bmse000119 6 8 2 71.904 1 1 1 1 C10 bmse000119 6 8 2 71.904 1 1 1 1 C7 bmse000119 6 8 2 71.904 1 1 1 1 C9 bmse000119 6 8 2 71.904 1 1 1 1 C8 bmse000119 6 8 2 71.904 1 1 1 1 C6 bmse000119 6 8 2 71.904 1 1 1 1 C4 bmse000119 6 9 1 3.811 1 1 1 1 H24 bmse000119 6 9 1 3.811 1 1 1 1 H25 bmse000119 6 9 1 3.811 1 1 1 1 H26 bmse000119 6 9 1 3.811 1 1 1 1 H27 bmse000119 6 9 1 3.811 1 1 1 1 H28 bmse000119 6 9 1 3.811 1 1 1 1 H29 bmse000119 6 9 2 65.073 1 1 1 1 C2 bmse000119 6 9 2 65.073 1 1 1 1 C3 bmse000119 6 9 2 65.073 1 1 1 1 C1 bmse000119 6 10 1 3.664 1 1 1 1 H24 bmse000119 6 10 1 3.664 1 1 1 1 H25 bmse000119 6 10 1 3.664 1 1 1 1 H26 bmse000119 6 10 1 3.664 1 1 1 1 H27 bmse000119 6 10 1 3.664 1 1 1 1 H28 bmse000119 6 10 1 3.664 1 1 1 1 H29 bmse000119 6 10 2 63.954 1 1 1 1 C2 bmse000119 6 10 2 63.954 1 1 1 1 C3 bmse000119 6 10 2 63.954 1 1 1 1 C1 bmse000119 6 11 1 3.807 1 1 1 1 H24 bmse000119 6 11 1 3.807 1 1 1 1 H25 bmse000119 6 11 1 3.807 1 1 1 1 H26 bmse000119 6 11 1 3.807 1 1 1 1 H27 bmse000119 6 11 1 3.807 1 1 1 1 H28 bmse000119 6 11 1 3.807 1 1 1 1 H29 bmse000119 6 11 2 62.729 1 1 1 1 C2 bmse000119 6 11 2 62.729 1 1 1 1 C3 bmse000119 6 11 2 62.729 1 1 1 1 C1 bmse000119 6 stop_ save_