data_bmse000115 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000115 _Entry.Title D_sorbitol _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/BMSE000115 _Entry.BMRB_internal_directory_name D_sorbitol 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. ? bmse000115 2 Mark Anderson M. E. bmse000115 3 John Markley J. L. bmse000115 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 bmse000115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse000115 '1H chemical shifts' 24 bmse000115 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' bmse000115 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000115 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000115 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000115 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000115 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000115 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000115 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000115 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000115 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000115 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000115 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000115 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000115 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000115 15 . . 2011-05-09 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000115 16 . . 2011-05-09 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000115 17 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000115 18 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from D-sorbitol for database consistency' bmse000115 19 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000115 20 . . 2012-06-08 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000115 21 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000115 22 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000115 23 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000115 24 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164950 to database loop' bmse000115 25 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000115 26 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000115 27 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000115 28 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000115 29 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000115 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000115 _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. bmse000115 1 2 T. Barrett T. ? bmse000115 1 3 D. Benson D. A. bmse000115 1 4 S. Bryant S. H. bmse000115 1 5 K. Canese K. ? bmse000115 1 6 V. Chetvenin V. ? bmse000115 1 7 D. Church D. M. bmse000115 1 8 M. DiCuccio M. ? bmse000115 1 9 R. Edgar R. ? bmse000115 1 10 S. Federhen S. ? bmse000115 1 11 L. Geer L. Y. bmse000115 1 12 W. Helmberg W. ? bmse000115 1 13 Y. Kapustin Y. ? bmse000115 1 14 D. Kenton D. L. bmse000115 1 15 O. Khovayko O. ? bmse000115 1 16 D. Lipman D. J. bmse000115 1 17 T. Madden T. L. bmse000115 1 18 D. Maglott D. R. bmse000115 1 19 J. Ostell J. ? bmse000115 1 20 K. Pruitt K. D. bmse000115 1 21 G. Schuler G. D. bmse000115 1 22 L. Schriml L. M. bmse000115 1 23 E. Sequeira E. ? bmse000115 1 24 S. Sherry S. T. bmse000115 1 25 K. Sirotkin K. ? bmse000115 1 26 A. Souvorov A. ? bmse000115 1 27 G. Starchenko G. ? bmse000115 1 28 T. Suzek T. O. bmse000115 1 29 R. Tatusov R. ? bmse000115 1 30 T. Tatusova T. A. bmse000115 1 31 L. Bagner L. ? bmse000115 1 32 E. Yaschenko E. ? bmse000115 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000115 _Assembly.ID 1 _Assembly.Name D-Sorbitol _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 D_sorbitol 1 $D_sorbitol yes native no no bmse000115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_sorbitol _Entity.Sf_category entity _Entity.Sf_framecode D_sorbitol _Entity.Entry_ID bmse000115 _Entity.ID 1 _Entity.Name D-sorbitol _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 bmse000115 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 bmse000115 _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 $D_sorbitol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000115 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 bmse000115 _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 $D_sorbitol 'chemical synthesis' bmse000115 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 bmse000115 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Sorbitol _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 O6' _Chem_comp.Formula_weight 182.1717600000 _Chem_comp.Formula_mono_iso_wt_nat 182.079038182 _Chem_comp.Formula_mono_iso_wt_13C 188.099167209 _Chem_comp.Formula_mono_iso_wt_15N 182.079038182 _Chem_comp.Formula_mono_iso_wt_13C_15N 188.099167209 _Chem_comp.Image_file_name bmse000115.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000115.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 'Sorbitol solutions' synonym bmse000115 1 'Sorbitol F' synonym bmse000115 1 Multitol synonym bmse000115 1 Gulitol synonym bmse000115 1 Esasorb synonym bmse000115 1 Sorbilande synonym bmse000115 1 D-Sorbitol synonym bmse000115 1 Sorvilande synonym bmse000115 1 Sionite synonym bmse000115 1 Sorbite synonym bmse000115 1 Neosorb synonym bmse000115 1 'Karion (carbohydrate)' synonym bmse000115 1 Sorbicolan synonym bmse000115 1 D-1,2,3,4,5,6-Hexanehexol synonym bmse000115 1 Sorbostyl synonym bmse000115 1 'Neosorb P 60' synonym bmse000115 1 'Sorbitol syrup C' synonym bmse000115 1 'Hexahydric alcohol' synonym bmse000115 1 Cholaxine synonym bmse000115 1 SORBITOL synonym bmse000115 1 (-)-Sorbitol synonym bmse000115 1 'Sorbitol FP' synonym bmse000115 1 D-Sorbol synonym bmse000115 1 D-Sorbite synonym bmse000115 1 Diakarmon synonym bmse000115 1 Glucitol synonym bmse000115 1 'Neosorb 20/60DC' synonym bmse000115 1 'Sorbex RP' synonym bmse000115 1 'Glucitol, D-' synonym bmse000115 1 'Karion instant' synonym bmse000115 1 'Foodol D 70' synonym bmse000115 1 'Neosorb P 20/60' synonym bmse000115 1 L-Gulitol synonym bmse000115 1 D-(-)-Sorbitol synonym bmse000115 1 Sionon synonym bmse000115 1 Karion synonym bmse000115 1 'Sorbex M' synonym bmse000115 1 Siosan synonym bmse000115 1 'Neosorb 70/70' synonym bmse000115 1 'Sorbex R' synonym bmse000115 1 'Sorbex S' synonym bmse000115 1 Nivitin synonym bmse000115 1 D-Glucitol synonym bmse000115 1 'Sorbex X' synonym bmse000115 1 Glucarine synonym bmse000115 1 'Neosorb 70/02' synonym bmse000115 1 1,2,3,4,5,6-Hexanehexol synonym bmse000115 1 'Sionit K' synonym bmse000115 1 Sorbitol synonym bmse000115 1 Probilagol synonym bmse000115 1 Sionit synonym bmse000115 1 Sorbol synonym bmse000115 1 Sorbo synonym bmse000115 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/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 ; INCHI na na bmse000115 1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHI ALATIS 3.003 bmse000115 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 (2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol IUPAC bmse000115 1 (2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol IUPAC_TRADITIONAL bmse000115 1 (2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol IUPAC_CAS bmse000115 1 (2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol IUPAC_OPENEYE bmse000115 1 (2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol IUPAC_SYSTEMATIC bmse000115 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]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O bmse000115 1 canonical C(C(C(C(C(CO)O)O)O)O)O bmse000115 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 C2 C 3.4030 -0.2500 1 bmse000115 1 C4 C 4.2690 0.2500 2 bmse000115 1 C6 C 5.1350 -0.2500 3 bmse000115 1 C5 C 6.0010 0.2500 4 bmse000115 1 C3 C 6.8671 -0.2500 5 bmse000115 1 C1 C 7.7331 0.2500 6 bmse000115 1 O8 O 2.5369 0.2500 7 bmse000115 1 O10 O 4.2690 1.2500 8 bmse000115 1 O12 O 5.1350 -1.2500 9 bmse000115 1 O11 O 6.0010 1.2500 10 bmse000115 1 O9 O 6.8671 -1.2500 11 bmse000115 1 O7 O 8.5991 -0.2500 12 bmse000115 1 H15 H 3.0044 -0.7249 13 bmse000115 1 H16 H 3.8015 -0.7249 14 bmse000115 1 H18 H 4.8059 0.5600 15 bmse000115 1 H20 H 5.6719 -0.5600 16 bmse000115 1 H19 H 6.5380 0.5600 17 bmse000115 1 H17 H 6.3301 -0.5600 18 bmse000115 1 H13 H 8.1316 0.7249 19 bmse000115 1 H14 H 7.3346 0.7249 20 bmse000115 1 H22 H 2.0000 -0.0600 21 bmse000115 1 H24 H 3.7321 1.5600 22 bmse000115 1 H26 H 4.5981 -1.5600 23 bmse000115 1 H25 H 6.5380 1.5600 24 bmse000115 1 H23 H 7.4040 -1.5600 25 bmse000115 1 H21 H 9.1360 0.0600 26 bmse000115 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C2 C1 BMRB bmse000115 1 C4 C2 BMRB bmse000115 1 C6 C3 BMRB bmse000115 1 C5 C4 BMRB bmse000115 1 C3 C5 BMRB bmse000115 1 C1 C6 BMRB bmse000115 1 O8 O7 BMRB bmse000115 1 O10 O8 BMRB bmse000115 1 O12 O9 BMRB bmse000115 1 O11 O10 BMRB bmse000115 1 O9 O11 BMRB bmse000115 1 O7 O12 BMRB bmse000115 1 H15 H13 BMRB bmse000115 1 H16 H14 BMRB bmse000115 1 H18 H15 BMRB bmse000115 1 H20 H16 BMRB bmse000115 1 H19 H17 BMRB bmse000115 1 H17 H18 BMRB bmse000115 1 H13 H19 BMRB bmse000115 1 H14 H20 BMRB bmse000115 1 H22 H21 BMRB bmse000115 1 H24 H22 BMRB bmse000115 1 H26 H23 BMRB bmse000115 1 H25 H24 BMRB bmse000115 1 H23 H25 BMRB bmse000115 1 H21 H26 BMRB bmse000115 1 C2 C2 ALATIS bmse000115 1 C4 C4 ALATIS bmse000115 1 C6 C6 ALATIS bmse000115 1 C5 C5 ALATIS bmse000115 1 C3 C3 ALATIS bmse000115 1 C1 C1 ALATIS bmse000115 1 O8 O8 ALATIS bmse000115 1 O10 O10 ALATIS bmse000115 1 O12 O12 ALATIS bmse000115 1 O11 O11 ALATIS bmse000115 1 O9 O9 ALATIS bmse000115 1 O7 O7 ALATIS bmse000115 1 H15 H15 ALATIS bmse000115 1 H16 H16 ALATIS bmse000115 1 H18 H18 ALATIS bmse000115 1 H20 H20 ALATIS bmse000115 1 H19 H19 ALATIS bmse000115 1 H17 H17 ALATIS bmse000115 1 H13 H13 ALATIS bmse000115 1 H14 H14 ALATIS bmse000115 1 H22 H22 ALATIS bmse000115 1 H24 H24 ALATIS bmse000115 1 H26 H26 ALATIS bmse000115 1 H25 H25 ALATIS bmse000115 1 H23 H23 ALATIS bmse000115 1 H21 H21 ALATIS bmse000115 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 C2 C4 bmse000115 1 2 covalent SING C2 O8 bmse000115 1 3 covalent SING C2 H15 bmse000115 1 4 covalent SING C2 H16 bmse000115 1 5 covalent SING C4 C6 bmse000115 1 6 covalent SING C4 O10 bmse000115 1 7 covalent SING C4 H18 bmse000115 1 8 covalent SING C6 C5 bmse000115 1 9 covalent SING C6 O12 bmse000115 1 10 covalent SING C6 H20 bmse000115 1 11 covalent SING C5 C3 bmse000115 1 12 covalent SING C5 O11 bmse000115 1 13 covalent SING C5 H19 bmse000115 1 14 covalent SING C3 C1 bmse000115 1 15 covalent SING C3 O9 bmse000115 1 16 covalent SING C3 H17 bmse000115 1 17 covalent SING C1 O7 bmse000115 1 18 covalent SING C1 H13 bmse000115 1 19 covalent SING C1 H14 bmse000115 1 20 covalent SING O8 H22 bmse000115 1 21 covalent SING O10 H24 bmse000115 1 22 covalent SING O12 H26 bmse000115 1 23 covalent SING O11 H25 bmse000115 1 24 covalent SING O9 H23 bmse000115 1 25 covalent SING O7 H21 bmse000115 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 85164950 sid D-Sorbitol 'matching entry' bmse000115 1 no PubChem 148568 sid D-Sorbitol 'matching entry' bmse000115 1 no PubChem 5780 cid D-Sorbitol 'matching entry' bmse000115 1 no PubChem 4052 sid D-Sorbitol 'matching entry' bmse000115 1 no KEGG C00794 'compound ID' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 15060-73-8 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 36134-87-9 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 3959-53-3 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 50-70-4 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 63800-20-4 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 75398-79-7 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 8013-15-8 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 8014-89-9 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 8036-93-9 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 8042-39-5 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 8045-74-7 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 8046-05-7 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no 'CAS Registry' 98201-93-5 'registry number' D-Sorbitol 'matching entry' bmse000115 1 no CHEBI 17924 ? D-Sorbitol 'matching entry' bmse000115 1 no HSDB 801 ? D-Sorbitol 'matching entry' bmse000115 1 no EINECS 200-061-5 ? D-Sorbitol 'matching entry' bmse000115 1 no NSC 25944 ? D-Sorbitol 'matching entry' bmse000115 1 no CCRIS 1898 ? D-Sorbitol 'matching entry' bmse000115 1 no 'FEMA No.' 3029 ? D-Sorbitol 'matching entry' bmse000115 1 no PDB SOR 'Chemical Component' D-Sorbitol 'matching entry' bmse000115 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 bmse000115 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000115 _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 D-Sorbitol 'natural abundance' 1 $D_sorbitol Solute 100 mM sigma D-Sorbitol bmse000115 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000115 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000115 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000115 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000115 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000115 _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 D-Sorbitol 'natural abundance' 1 $D_sorbitol Solute 0.5 mM sigma D-Sorbitol bmse000115 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000115 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000115 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000115 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000115 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 bmse000115 _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 bmse000115 1 temperature 298 K bmse000115 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000115 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000115 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000115 1 Processing bmse000115 1 'Data analysis' bmse000115 1 'Peak picking' bmse000115 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 bmse000115 _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 bmse000115 _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 bmse000115 _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 bmse000115 1 2 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000115 1 3 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000115 1 4 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000115 1 5 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000115 1 6 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000115 1 7 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000115 1 8 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000115 1 9 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000115 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000115 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' bmse000115 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000115 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000115 1 2 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000115 1 2 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000115 1 2 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000115 1 3 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000115 1 3 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000115 1 3 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000115 1 4 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000115 1 4 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000115 1 4 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000115 1 5 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000115 1 5 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000115 1 5 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000115 1 6 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000115 1 6 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000115 1 6 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000115 1 7 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000115 1 7 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000115 1 7 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000115 1 8 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000115 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000115 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000115 1 9 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000115 1 9 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000115 1 9 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000115 1 10 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000115 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 bmse000115 _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 bmse000115 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000115 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 bmse000115 _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 bmse000115 1 2 '1D 1H' 1 $sample_1 bmse000115 1 3 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000115 1 4 '1D 13C' 1 $sample_1 bmse000115 1 5 '1D DEPT90' 1 $sample_1 bmse000115 1 6 '1D DEPT135' 1 $sample_1 bmse000115 1 7 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000115 1 8 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000115 1 9 '2D [1H,1H]-COSY' 1 $sample_1 bmse000115 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000115 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 bmse000115 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 C2 C 13 65.543 4 C1 bmse000115 1 2 1 1 1 C2 C 13 65.139 4 C1 bmse000115 1 3 1 1 1 C4 C 13 75.679 4 C2 bmse000115 1 4 1 1 1 C4 C 13 73.8 4 C2 bmse000115 1 5 1 1 1 C4 C 13 73.675 4 C2 bmse000115 1 6 1 1 1 C4 C 13 72.374 4 C2 bmse000115 1 7 1 1 1 C6 C 13 75.679 4 C3 bmse000115 1 8 1 1 1 C6 C 13 73.8 4 C3 bmse000115 1 9 1 1 1 C6 C 13 73.675 4 C3 bmse000115 1 10 1 1 1 C6 C 13 72.374 4 C3 bmse000115 1 11 1 1 1 C5 C 13 75.679 4 C4 bmse000115 1 12 1 1 1 C5 C 13 73.8 4 C4 bmse000115 1 13 1 1 1 C5 C 13 73.675 4 C4 bmse000115 1 14 1 1 1 C5 C 13 72.374 4 C4 bmse000115 1 15 1 1 1 C3 C 13 75.679 4 C5 bmse000115 1 16 1 1 1 C3 C 13 73.8 4 C5 bmse000115 1 17 1 1 1 C3 C 13 73.675 4 C5 bmse000115 1 18 1 1 1 C3 C 13 72.374 4 C5 bmse000115 1 19 1 1 1 C1 C 13 65.543 4 C6 bmse000115 1 20 1 1 1 C1 C 13 65.139 4 C6 bmse000115 1 21 1 1 1 H15 H 1 3.825 4 H13 bmse000115 1 22 1 1 1 H15 H 1 3.754 4 H13 bmse000115 1 23 1 1 1 H15 H 1 3.625 4 H13 bmse000115 1 24 1 1 1 H16 H 1 3.825 4 H14 bmse000115 1 25 1 1 1 H16 H 1 3.754 4 H14 bmse000115 1 26 1 1 1 H16 H 1 3.625 4 H14 bmse000115 1 27 1 1 1 H18 H 1 3.825 4 H15 bmse000115 1 28 1 1 1 H18 H 1 3.754 4 H15 bmse000115 1 29 1 1 1 H18 H 1 3.625 4 H15 bmse000115 1 30 1 1 1 H20 H 1 3.825 4 H16 bmse000115 1 31 1 1 1 H20 H 1 3.754 4 H16 bmse000115 1 32 1 1 1 H20 H 1 3.625 4 H16 bmse000115 1 33 1 1 1 H19 H 1 3.825 4 H17 bmse000115 1 34 1 1 1 H19 H 1 3.754 4 H17 bmse000115 1 35 1 1 1 H19 H 1 3.625 4 H17 bmse000115 1 36 1 1 1 H17 H 1 3.825 4 H18 bmse000115 1 37 1 1 1 H17 H 1 3.754 4 H18 bmse000115 1 38 1 1 1 H17 H 1 3.625 4 H18 bmse000115 1 39 1 1 1 H13 H 1 3.825 4 H19 bmse000115 1 40 1 1 1 H13 H 1 3.754 4 H19 bmse000115 1 41 1 1 1 H13 H 1 3.625 4 H19 bmse000115 1 42 1 1 1 H14 H 1 3.825 4 H20 bmse000115 1 43 1 1 1 H14 H 1 3.754 4 H20 bmse000115 1 44 1 1 1 H14 H 1 3.625 4 H20 bmse000115 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 1 bmse000115 1 1 19 bmse000115 1 2 2 bmse000115 1 2 20 bmse000115 1 3 3 bmse000115 1 3 7 bmse000115 1 3 11 bmse000115 1 3 15 bmse000115 1 4 4 bmse000115 1 4 8 bmse000115 1 4 12 bmse000115 1 4 16 bmse000115 1 5 5 bmse000115 1 5 9 bmse000115 1 5 13 bmse000115 1 5 17 bmse000115 1 6 6 bmse000115 1 6 10 bmse000115 1 6 14 bmse000115 1 6 18 bmse000115 1 7 21 bmse000115 1 7 24 bmse000115 1 7 27 bmse000115 1 7 30 bmse000115 1 7 33 bmse000115 1 7 36 bmse000115 1 7 39 bmse000115 1 7 42 bmse000115 1 8 22 bmse000115 1 8 25 bmse000115 1 8 28 bmse000115 1 8 31 bmse000115 1 8 34 bmse000115 1 8 37 bmse000115 1 8 40 bmse000115 1 8 43 bmse000115 1 9 23 bmse000115 1 9 26 bmse000115 1 9 29 bmse000115 1 9 32 bmse000115 1 9 35 bmse000115 1 9 38 bmse000115 1 9 41 bmse000115 1 9 44 bmse000115 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 bmse000115 _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 bmse000115 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 bmse000115 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000115 1 2 bmse000115 1 3 bmse000115 1 4 bmse000115 1 5 bmse000115 1 6 bmse000115 1 7 bmse000115 1 8 bmse000115 1 9 bmse000115 1 10 bmse000115 1 11 bmse000115 1 12 bmse000115 1 13 bmse000115 1 14 bmse000115 1 15 bmse000115 1 16 bmse000115 1 17 bmse000115 1 18 bmse000115 1 19 bmse000115 1 20 bmse000115 1 21 bmse000115 1 22 bmse000115 1 23 bmse000115 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 8.13 Height bmse000115 1 2 2.27 Height bmse000115 1 3 2.93 Height bmse000115 1 4 1.01 Height bmse000115 1 5 0.65 Height bmse000115 1 6 1.29 Height bmse000115 1 7 1.82 Height bmse000115 1 8 1.01 Height bmse000115 1 9 1.42 Height bmse000115 1 10 1.30 Height bmse000115 1 11 1.77 Height bmse000115 1 12 1.48 Height bmse000115 1 13 2.24 Height bmse000115 1 14 2.04 Height bmse000115 1 15 2.74 Height bmse000115 1 16 5.12 Height bmse000115 1 17 2.59 Height bmse000115 1 18 3.72 Height bmse000115 1 19 2.72 Height bmse000115 1 20 1.44 Height bmse000115 1 21 1.05 Height bmse000115 1 22 0.97 Height bmse000115 1 23 0.87 Height bmse000115 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 3.8366 bmse000115 1 2 1 3.8130 bmse000115 1 3 1 3.8071 bmse000115 1 4 1 3.7855 bmse000115 1 5 1 3.7799 bmse000115 1 6 1 3.7727 bmse000115 1 7 1 3.7687 bmse000115 1 8 1 3.7633 bmse000115 1 9 1 3.7564 bmse000115 1 10 1 3.7506 bmse000115 1 11 1 3.7454 bmse000115 1 12 1 3.7394 bmse000115 1 13 1 3.7215 bmse000115 1 14 1 3.7163 bmse000115 1 15 1 3.6619 bmse000115 1 16 1 3.6494 bmse000115 1 17 1 3.6382 bmse000115 1 18 1 3.6315 bmse000115 1 19 1 3.6261 bmse000115 1 20 1 3.6185 bmse000115 1 21 1 3.6076 bmse000115 1 22 1 3.6007 bmse000115 1 23 1 3.5946 bmse000115 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 bmse000115 _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 bmse000115 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 bmse000115 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000115 2 2 bmse000115 2 3 bmse000115 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 3 0.5 integration bmse000115 2 2 2 0.5 integration bmse000115 2 3 3 0.5 integration bmse000115 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 3.83 m bmse000115 2 2 1 3.75 m bmse000115 2 3 1 3.63 m bmse000115 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 3.83 1 1 1 1 H15 bmse000115 2 1 1 3.83 1 1 1 1 H16 bmse000115 2 1 1 3.83 1 1 1 1 H18 bmse000115 2 1 1 3.83 1 1 1 1 H20 bmse000115 2 1 1 3.83 1 1 1 1 H19 bmse000115 2 1 1 3.83 1 1 1 1 H17 bmse000115 2 1 1 3.83 1 1 1 1 H13 bmse000115 2 1 1 3.83 1 1 1 1 H14 bmse000115 2 2 1 3.75 1 1 1 1 H15 bmse000115 2 2 1 3.75 1 1 1 1 H16 bmse000115 2 2 1 3.75 1 1 1 1 H18 bmse000115 2 2 1 3.75 1 1 1 1 H20 bmse000115 2 2 1 3.75 1 1 1 1 H19 bmse000115 2 2 1 3.75 1 1 1 1 H17 bmse000115 2 2 1 3.75 1 1 1 1 H13 bmse000115 2 2 1 3.75 1 1 1 1 H14 bmse000115 2 3 1 3.63 1 1 1 1 H15 bmse000115 2 3 1 3.63 1 1 1 1 H16 bmse000115 2 3 1 3.63 1 1 1 1 H18 bmse000115 2 3 1 3.63 1 1 1 1 H20 bmse000115 2 3 1 3.63 1 1 1 1 H19 bmse000115 2 3 1 3.63 1 1 1 1 H17 bmse000115 2 3 1 3.63 1 1 1 1 H13 bmse000115 2 3 1 3.63 1 1 1 1 H14 bmse000115 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000115 2 2 bmse000115 2 3 bmse000115 2 4 bmse000115 2 5 bmse000115 2 6 bmse000115 2 7 bmse000115 2 8 bmse000115 2 9 bmse000115 2 10 bmse000115 2 11 bmse000115 2 12 bmse000115 2 13 bmse000115 2 14 bmse000115 2 15 bmse000115 2 16 bmse000115 2 17 bmse000115 2 18 bmse000115 2 19 bmse000115 2 20 bmse000115 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 195635136 Height bmse000115 2 2 54557760 Height bmse000115 2 3 64561308 Height bmse000115 2 4 23254806 Height bmse000115 2 5 43013892 Height bmse000115 2 6 34927864 Height bmse000115 2 7 33310494 Height bmse000115 2 8 42295000 Height bmse000115 2 9 35970928 Height bmse000115 2 10 52669164 Height bmse000115 2 11 50061096 Height bmse000115 2 12 60039188 Height bmse000115 2 13 117754832 Height bmse000115 2 14 65474708 Height bmse000115 2 15 94524192 Height bmse000115 2 16 73657208 Height bmse000115 2 17 38706148 Height bmse000115 2 18 26164524 Height bmse000115 2 19 24510802 Height bmse000115 2 20 20699516 Height bmse000115 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 3.836 bmse000115 2 2 1 3.812 bmse000115 2 3 1 3.807 bmse000115 2 4 1 3.784 bmse000115 2 5 1 3.768 bmse000115 2 6 1 3.755 bmse000115 2 7 1 3.749 bmse000115 2 8 1 3.744 bmse000115 2 9 1 3.738 bmse000115 2 10 1 3.720 bmse000115 2 11 1 3.716 bmse000115 2 12 1 3.661 bmse000115 2 13 1 3.649 bmse000115 2 14 1 3.637 bmse000115 2 15 1 3.630 bmse000115 2 16 1 3.626 bmse000115 2 17 1 3.618 bmse000115 2 18 1 3.606 bmse000115 2 19 1 3.600 bmse000115 2 20 1 3.593 bmse000115 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 bmse000115 _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 bmse000115 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 bmse000115 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000115 3 2 bmse000115 3 3 bmse000115 3 4 bmse000115 3 5 bmse000115 3 6 bmse000115 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 75.68 bmse000115 3 2 1 73.8 bmse000115 3 3 1 73.68 bmse000115 3 4 1 72.37 bmse000115 3 5 1 65.54 bmse000115 3 6 1 65.14 bmse000115 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 75.68 1 1 1 1 C4 bmse000115 3 1 1 75.68 1 1 1 1 C6 bmse000115 3 1 1 75.68 1 1 1 1 C5 bmse000115 3 1 1 75.68 1 1 1 1 C3 bmse000115 3 2 1 73.8 1 1 1 1 C4 bmse000115 3 2 1 73.8 1 1 1 1 C6 bmse000115 3 2 1 73.8 1 1 1 1 C5 bmse000115 3 2 1 73.8 1 1 1 1 C3 bmse000115 3 3 1 73.68 1 1 1 1 C4 bmse000115 3 3 1 73.68 1 1 1 1 C6 bmse000115 3 3 1 73.68 1 1 1 1 C5 bmse000115 3 3 1 73.68 1 1 1 1 C3 bmse000115 3 4 1 72.37 1 1 1 1 C4 bmse000115 3 4 1 72.37 1 1 1 1 C6 bmse000115 3 4 1 72.37 1 1 1 1 C5 bmse000115 3 4 1 72.37 1 1 1 1 C3 bmse000115 3 5 1 65.54 1 1 1 1 C2 bmse000115 3 5 1 65.54 1 1 1 1 C1 bmse000115 3 6 1 65.14 1 1 1 1 C2 bmse000115 3 6 1 65.14 1 1 1 1 C1 bmse000115 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000115 3 2 bmse000115 3 3 bmse000115 3 4 bmse000115 3 5 bmse000115 3 6 bmse000115 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 209195264 Height bmse000115 3 2 210979152 Height bmse000115 3 3 260422736 Height bmse000115 3 4 271039488 Height bmse000115 3 5 236692480 Height bmse000115 3 6 237909168 Height bmse000115 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 75.692 bmse000115 3 2 1 73.813 bmse000115 3 3 1 73.696 bmse000115 3 4 1 72.393 bmse000115 3 5 1 65.562 bmse000115 3 6 1 65.157 bmse000115 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 bmse000115 _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 bmse000115 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 bmse000115 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000115 4 2 bmse000115 4 3 bmse000115 4 4 bmse000115 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 75.68 bmse000115 4 2 1 73.8 bmse000115 4 3 1 73.67 bmse000115 4 4 1 72.37 bmse000115 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 75.68 1 1 1 1 C4 bmse000115 4 1 1 75.68 1 1 1 1 C6 bmse000115 4 1 1 75.68 1 1 1 1 C5 bmse000115 4 1 1 75.68 1 1 1 1 C3 bmse000115 4 2 1 73.8 1 1 1 1 C4 bmse000115 4 2 1 73.8 1 1 1 1 C6 bmse000115 4 2 1 73.8 1 1 1 1 C5 bmse000115 4 2 1 73.8 1 1 1 1 C3 bmse000115 4 3 1 73.67 1 1 1 1 C4 bmse000115 4 3 1 73.67 1 1 1 1 C6 bmse000115 4 3 1 73.67 1 1 1 1 C5 bmse000115 4 3 1 73.67 1 1 1 1 C3 bmse000115 4 4 1 72.37 1 1 1 1 C4 bmse000115 4 4 1 72.37 1 1 1 1 C6 bmse000115 4 4 1 72.37 1 1 1 1 C5 bmse000115 4 4 1 72.37 1 1 1 1 C3 bmse000115 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 bmse000115 _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 bmse000115 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 bmse000115 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000115 5 2 bmse000115 5 3 bmse000115 5 4 bmse000115 5 5 bmse000115 5 6 bmse000115 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 75.68 positive bmse000115 5 2 1 73.8 positive bmse000115 5 3 1 73.67 positive bmse000115 5 4 1 72.38 positive bmse000115 5 5 1 65.54 negative bmse000115 5 6 1 65.14 negative bmse000115 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 75.68 1 1 1 1 C4 bmse000115 5 1 1 75.68 1 1 1 1 C6 bmse000115 5 1 1 75.68 1 1 1 1 C5 bmse000115 5 1 1 75.68 1 1 1 1 C3 bmse000115 5 2 1 73.8 1 1 1 1 C4 bmse000115 5 2 1 73.8 1 1 1 1 C6 bmse000115 5 2 1 73.8 1 1 1 1 C5 bmse000115 5 2 1 73.8 1 1 1 1 C3 bmse000115 5 3 1 73.67 1 1 1 1 C4 bmse000115 5 3 1 73.67 1 1 1 1 C6 bmse000115 5 3 1 73.67 1 1 1 1 C5 bmse000115 5 3 1 73.67 1 1 1 1 C3 bmse000115 5 4 1 72.38 1 1 1 1 C4 bmse000115 5 4 1 72.38 1 1 1 1 C6 bmse000115 5 4 1 72.38 1 1 1 1 C5 bmse000115 5 4 1 72.38 1 1 1 1 C3 bmse000115 5 5 1 65.54 1 1 1 1 C2 bmse000115 5 5 1 65.54 1 1 1 1 C1 bmse000115 5 6 1 65.14 1 1 1 1 C2 bmse000115 5 6 1 65.14 1 1 1 1 C1 bmse000115 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 bmse000115 _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 bmse000115 6 2 C 13 'Full C' 18854.049891114 bmse000115 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 bmse000115 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000115 6 2 bmse000115 6 3 bmse000115 6 4 bmse000115 6 5 bmse000115 6 6 bmse000115 6 7 bmse000115 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 3.84 1JCH bmse000115 6 1 2 75.67 1JCH bmse000115 6 2 1 3.84 1JCH bmse000115 6 2 2 72.29 1JCH bmse000115 6 3 1 3.77 1JCH bmse000115 6 3 2 73.64 1JCH bmse000115 6 4 1 3.65 1JCH bmse000115 6 4 2 73.76 1JCH bmse000115 6 5 1 3.82 1JCH bmse000115 6 5 2 65.51 1JCH bmse000115 6 6 1 3.73 1JCH bmse000115 6 6 2 65.1 1JCH bmse000115 6 7 1 3.63 1JCH bmse000115 6 7 2 65.32 1JCH bmse000115 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 3.84 1 1 1 1 H15 bmse000115 6 1 1 3.84 1 1 1 1 H16 bmse000115 6 1 1 3.84 1 1 1 1 H18 bmse000115 6 1 1 3.84 1 1 1 1 H20 bmse000115 6 1 1 3.84 1 1 1 1 H19 bmse000115 6 1 1 3.84 1 1 1 1 H17 bmse000115 6 1 1 3.84 1 1 1 1 H13 bmse000115 6 1 1 3.84 1 1 1 1 H14 bmse000115 6 1 2 75.67 1 1 1 1 C4 bmse000115 6 1 2 75.67 1 1 1 1 C6 bmse000115 6 1 2 75.67 1 1 1 1 C5 bmse000115 6 1 2 75.67 1 1 1 1 C3 bmse000115 6 2 1 3.84 1 1 1 1 H15 bmse000115 6 2 1 3.84 1 1 1 1 H16 bmse000115 6 2 1 3.84 1 1 1 1 H18 bmse000115 6 2 1 3.84 1 1 1 1 H20 bmse000115 6 2 1 3.84 1 1 1 1 H19 bmse000115 6 2 1 3.84 1 1 1 1 H17 bmse000115 6 2 1 3.84 1 1 1 1 H13 bmse000115 6 2 1 3.84 1 1 1 1 H14 bmse000115 6 2 2 72.29 1 1 1 1 C4 bmse000115 6 2 2 72.29 1 1 1 1 C6 bmse000115 6 2 2 72.29 1 1 1 1 C5 bmse000115 6 2 2 72.29 1 1 1 1 C3 bmse000115 6 3 1 3.77 1 1 1 1 H15 bmse000115 6 3 1 3.77 1 1 1 1 H16 bmse000115 6 3 1 3.77 1 1 1 1 H18 bmse000115 6 3 1 3.77 1 1 1 1 H20 bmse000115 6 3 1 3.77 1 1 1 1 H19 bmse000115 6 3 1 3.77 1 1 1 1 H17 bmse000115 6 3 1 3.77 1 1 1 1 H13 bmse000115 6 3 1 3.77 1 1 1 1 H14 bmse000115 6 3 2 73.64 1 1 1 1 C4 bmse000115 6 3 2 73.64 1 1 1 1 C6 bmse000115 6 3 2 73.64 1 1 1 1 C5 bmse000115 6 3 2 73.64 1 1 1 1 C3 bmse000115 6 4 1 3.65 1 1 1 1 H15 bmse000115 6 4 1 3.65 1 1 1 1 H16 bmse000115 6 4 1 3.65 1 1 1 1 H18 bmse000115 6 4 1 3.65 1 1 1 1 H20 bmse000115 6 4 1 3.65 1 1 1 1 H19 bmse000115 6 4 1 3.65 1 1 1 1 H17 bmse000115 6 4 1 3.65 1 1 1 1 H13 bmse000115 6 4 1 3.65 1 1 1 1 H14 bmse000115 6 4 2 73.76 1 1 1 1 C4 bmse000115 6 4 2 73.76 1 1 1 1 C6 bmse000115 6 4 2 73.76 1 1 1 1 C5 bmse000115 6 4 2 73.76 1 1 1 1 C3 bmse000115 6 5 1 3.82 1 1 1 1 H15 bmse000115 6 5 1 3.82 1 1 1 1 H16 bmse000115 6 5 1 3.82 1 1 1 1 H18 bmse000115 6 5 1 3.82 1 1 1 1 H20 bmse000115 6 5 1 3.82 1 1 1 1 H19 bmse000115 6 5 1 3.82 1 1 1 1 H17 bmse000115 6 5 1 3.82 1 1 1 1 H13 bmse000115 6 5 1 3.82 1 1 1 1 H14 bmse000115 6 5 2 65.51 1 1 1 1 C2 bmse000115 6 5 2 65.51 1 1 1 1 C1 bmse000115 6 6 1 3.73 1 1 1 1 H15 bmse000115 6 6 1 3.73 1 1 1 1 H16 bmse000115 6 6 1 3.73 1 1 1 1 H18 bmse000115 6 6 1 3.73 1 1 1 1 H20 bmse000115 6 6 1 3.73 1 1 1 1 H19 bmse000115 6 6 1 3.73 1 1 1 1 H17 bmse000115 6 6 1 3.73 1 1 1 1 H13 bmse000115 6 6 1 3.73 1 1 1 1 H14 bmse000115 6 6 2 65.1 1 1 1 1 C2 bmse000115 6 6 2 65.1 1 1 1 1 C1 bmse000115 6 7 1 3.63 1 1 1 1 H15 bmse000115 6 7 1 3.63 1 1 1 1 H16 bmse000115 6 7 1 3.63 1 1 1 1 H18 bmse000115 6 7 1 3.63 1 1 1 1 H20 bmse000115 6 7 1 3.63 1 1 1 1 H19 bmse000115 6 7 1 3.63 1 1 1 1 H17 bmse000115 6 7 1 3.63 1 1 1 1 H13 bmse000115 6 7 1 3.63 1 1 1 1 H14 bmse000115 6 7 2 65.32 1 1 1 1 C2 bmse000115 6 7 2 65.32 1 1 1 1 C1 bmse000115 6 stop_ save_