data_bmse000221 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000221 _Entry.Title raffinose _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000221 _Entry.BMRB_internal_directory_name raffinose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000221 2 Ian Lewis ? bmse000221 3 Francisca Jofre ? bmse000221 4 Mark Anderson E. bmse000221 5 John Markley L. bmse000221 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 bmse000221 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000221 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 bmse000221 '1H chemical shifts' 10 bmse000221 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' bmse000221 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000221 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000221 4 . . 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000221 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000221 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000221 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000221 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000221 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000221 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000221 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000221 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000221 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000221 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000221 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000221 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000221 17 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from raffinose for database consistency' bmse000221 18 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000221 19 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165032 to database loop' bmse000221 20 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000221 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000221 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000221 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000221 _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. bmse000221 1 2 T. Barrett T. ? bmse000221 1 3 D. Benson D. A. bmse000221 1 4 S. Bryant S. H. bmse000221 1 5 K. Canese K. ? bmse000221 1 6 V. Chetvenin V. ? bmse000221 1 7 D. Church D. M. bmse000221 1 8 M. DiCuccio M. ? bmse000221 1 9 R. Edgar R. ? bmse000221 1 10 S. Federhen S. ? bmse000221 1 11 L. Geer L. Y. bmse000221 1 12 W. Helmberg W. ? bmse000221 1 13 Y. Kapustin Y. ? bmse000221 1 14 D. Kenton D. L. bmse000221 1 15 O. Khovayko O. ? bmse000221 1 16 D. Lipman D. J. bmse000221 1 17 T. Madden T. L. bmse000221 1 18 D. Maglott D. R. bmse000221 1 19 J. Ostell J. ? bmse000221 1 20 K. Pruitt K. D. bmse000221 1 21 G. Schuler G. D. bmse000221 1 22 L. Schriml L. M. bmse000221 1 23 E. Sequeira E. ? bmse000221 1 24 S. Sherry S. T. bmse000221 1 25 K. Sirotkin K. ? bmse000221 1 26 A. Souvorov A. ? bmse000221 1 27 G. Starchenko G. ? bmse000221 1 28 T. Suzek T. O. bmse000221 1 29 R. Tatusov R. ? bmse000221 1 30 T. Tatusova T. A. bmse000221 1 31 L. Bagner L. ? bmse000221 1 32 E. Yaschenko E. ? bmse000221 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000221 _Assembly.ID 1 _Assembly.Name Raffinose _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 raffinose 1 $raffinose yes native no no bmse000221 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_raffinose _Entity.Sf_category entity _Entity.Sf_framecode raffinose _Entity.Entry_ID bmse000221 _Entity.ID 1 _Entity.Name raffinose _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 bmse000221 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 bmse000221 _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 $raffinose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000221 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 bmse000221 _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 $raffinose 'chemical synthesis' bmse000221 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 bmse000221 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Raffinose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H32 O16' _Chem_comp.Formula_weight 504.4370800000 _Chem_comp.Formula_mono_iso_wt_nat 504.169034981 _Chem_comp.Formula_mono_iso_wt_13C 522.229422061 _Chem_comp.Formula_mono_iso_wt_15N 504.169034981 _Chem_comp.Formula_mono_iso_wt_13C_15N 522.229422061 _Chem_comp.Image_file_name bmse000221.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000221.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 Melitriose synonym bmse000221 1 6G-alpha-D-galactosylsucrose synonym bmse000221 1 Gossypose synonym bmse000221 1 Melitose synonym bmse000221 1 Raffinose synonym bmse000221 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/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 ; INCHI na na bmse000221 1 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHI ALATIS 3.003 bmse000221 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol ; IUPAC bmse000221 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000221 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000221 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000221 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol ; IUPAC_SYSTEMATIC bmse000221 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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O ; bmse000221 1 canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O bmse000221 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 C18 C 10.3312 0.7306 1 bmse000221 1 O34 O 10.3312 -0.2694 2 bmse000221 1 O33 O 9.3312 0.7306 3 bmse000221 1 C15 C 10.6402 1.6816 4 bmse000221 1 C4 C 11.2822 0.4216 5 bmse000221 1 C17 C 9.4651 -0.7694 6 bmse000221 1 C6 C 9.0221 1.6816 7 bmse000221 1 C10 C 9.8312 2.2694 8 bmse000221 1 O29 O 11.5912 1.9907 9 bmse000221 1 O21 O 12.0254 1.0907 10 bmse000221 1 O32 O 8.5991 -0.2694 11 bmse000221 1 C14 C 9.4651 -1.7694 12 bmse000221 1 C2 C 8.0711 1.9907 13 bmse000221 1 O24 O 9.8312 3.2694 14 bmse000221 1 C7 C 7.7331 -0.7694 15 bmse000221 1 C12 C 8.5991 -2.2694 16 bmse000221 1 O28 O 10.3312 -2.2694 17 bmse000221 1 O20 O 7.8632 2.9688 18 bmse000221 1 C3 C 6.8671 -0.2694 19 bmse000221 1 C9 C 7.7331 -1.7694 20 bmse000221 1 O26 O 8.5991 -3.2694 21 bmse000221 1 O30 O 6.0010 -0.7694 22 bmse000221 1 O23 O 6.8671 -2.2694 23 bmse000221 1 C16 C 5.1350 -0.2694 24 bmse000221 1 O31 O 4.2690 -0.7694 25 bmse000221 1 C13 C 5.1350 0.7306 26 bmse000221 1 C5 C 3.4030 -0.2694 27 bmse000221 1 C11 C 4.2690 1.2306 28 bmse000221 1 O27 O 6.0010 1.2306 29 bmse000221 1 C8 C 3.4030 0.7306 30 bmse000221 1 C1 C 2.5369 -0.7694 31 bmse000221 1 O25 O 4.2690 2.2306 32 bmse000221 1 O22 O 2.5369 1.2306 33 bmse000221 1 O19 O 2.5369 -1.7694 34 bmse000221 1 H53 H 11.0786 1.2432 35 bmse000221 1 H41 H 10.9911 -0.1259 36 bmse000221 1 H42 H 11.7708 0.0399 37 bmse000221 1 H55 H 10.0021 -1.0794 38 bmse000221 1 H44 H 8.5837 1.2432 39 bmse000221 1 H48 H 10.3836 2.5509 40 bmse000221 1 H66 H 11.7201 2.5971 41 bmse000221 1 H58 H 12.6150 0.8991 42 bmse000221 1 H52 H 10.0021 -1.4594 43 bmse000221 1 H37 H 7.4515 1.9690 44 bmse000221 1 H38 H 7.9848 1.3767 45 bmse000221 1 H61 H 10.3681 3.5794 46 bmse000221 1 H45 H 7.7331 -0.1494 47 bmse000221 1 H50 H 8.0622 -2.5794 48 bmse000221 1 H65 H 10.3312 -2.8894 49 bmse000221 1 H57 H 7.2735 3.1604 50 bmse000221 1 H39 H 7.2656 0.2055 51 bmse000221 1 H40 H 6.4685 0.2055 52 bmse000221 1 H47 H 7.7331 -2.3894 53 bmse000221 1 H63 H 8.0622 -3.5794 54 bmse000221 1 H60 H 6.8671 -2.8894 55 bmse000221 1 H54 H 5.6719 0.0406 56 bmse000221 1 H51 H 5.1350 1.3506 57 bmse000221 1 H43 H 3.4030 -0.8894 58 bmse000221 1 H49 H 4.8059 1.5406 59 bmse000221 1 H64 H 6.0010 1.8506 60 bmse000221 1 H46 H 3.4030 1.3506 61 bmse000221 1 H35 H 2.3249 -0.1868 62 bmse000221 1 H36 H 1.9264 -0.8771 63 bmse000221 1 H62 H 3.7321 2.5406 64 bmse000221 1 H59 H 2.0000 0.9206 65 bmse000221 1 H56 H 2.0000 -2.0794 66 bmse000221 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C18 C1 BMRB bmse000221 1 O34 O2 BMRB bmse000221 1 O33 O3 BMRB bmse000221 1 C15 C4 BMRB bmse000221 1 C4 C5 BMRB bmse000221 1 C17 C6 BMRB bmse000221 1 C6 C7 BMRB bmse000221 1 C10 C8 BMRB bmse000221 1 O29 O9 BMRB bmse000221 1 O21 O10 BMRB bmse000221 1 O32 O11 BMRB bmse000221 1 C14 C12 BMRB bmse000221 1 C2 C13 BMRB bmse000221 1 O24 O14 BMRB bmse000221 1 C7 C15 BMRB bmse000221 1 C12 C16 BMRB bmse000221 1 O28 O17 BMRB bmse000221 1 O20 O18 BMRB bmse000221 1 C3 C19 BMRB bmse000221 1 C9 C20 BMRB bmse000221 1 O26 O21 BMRB bmse000221 1 O30 O22 BMRB bmse000221 1 O23 O23 BMRB bmse000221 1 C16 C24 BMRB bmse000221 1 O31 O25 BMRB bmse000221 1 C13 C26 BMRB bmse000221 1 C5 C27 BMRB bmse000221 1 C11 C28 BMRB bmse000221 1 O27 O29 BMRB bmse000221 1 C8 C30 BMRB bmse000221 1 C1 C31 BMRB bmse000221 1 O25 O32 BMRB bmse000221 1 O22 O33 BMRB bmse000221 1 O19 O34 BMRB bmse000221 1 H53 H35 BMRB bmse000221 1 H41 H36 BMRB bmse000221 1 H42 H37 BMRB bmse000221 1 H55 H38 BMRB bmse000221 1 H44 H39 BMRB bmse000221 1 H48 H40 BMRB bmse000221 1 H66 H41 BMRB bmse000221 1 H58 H42 BMRB bmse000221 1 H52 H43 BMRB bmse000221 1 H37 H44 BMRB bmse000221 1 H38 H45 BMRB bmse000221 1 H61 H46 BMRB bmse000221 1 H45 H47 BMRB bmse000221 1 H50 H48 BMRB bmse000221 1 H65 H49 BMRB bmse000221 1 H57 H50 BMRB bmse000221 1 H39 H51 BMRB bmse000221 1 H40 H52 BMRB bmse000221 1 H47 H53 BMRB bmse000221 1 H63 H54 BMRB bmse000221 1 H60 H55 BMRB bmse000221 1 H54 H56 BMRB bmse000221 1 H51 H57 BMRB bmse000221 1 H43 H58 BMRB bmse000221 1 H49 H59 BMRB bmse000221 1 H64 H60 BMRB bmse000221 1 H46 H61 BMRB bmse000221 1 H35 H62 BMRB bmse000221 1 H36 H63 BMRB bmse000221 1 H62 H64 BMRB bmse000221 1 H59 H65 BMRB bmse000221 1 H56 H66 BMRB bmse000221 1 C18 C18 ALATIS bmse000221 1 O34 O34 ALATIS bmse000221 1 O33 O33 ALATIS bmse000221 1 C15 C15 ALATIS bmse000221 1 C4 C4 ALATIS bmse000221 1 C17 C17 ALATIS bmse000221 1 C6 C6 ALATIS bmse000221 1 C10 C10 ALATIS bmse000221 1 O29 O29 ALATIS bmse000221 1 O21 O21 ALATIS bmse000221 1 O32 O32 ALATIS bmse000221 1 C14 C14 ALATIS bmse000221 1 C2 C2 ALATIS bmse000221 1 O24 O24 ALATIS bmse000221 1 C7 C7 ALATIS bmse000221 1 C12 C12 ALATIS bmse000221 1 O28 O28 ALATIS bmse000221 1 O20 O20 ALATIS bmse000221 1 C3 C3 ALATIS bmse000221 1 C9 C9 ALATIS bmse000221 1 O26 O26 ALATIS bmse000221 1 O30 O30 ALATIS bmse000221 1 O23 O23 ALATIS bmse000221 1 C16 C16 ALATIS bmse000221 1 O31 O31 ALATIS bmse000221 1 C13 C13 ALATIS bmse000221 1 C5 C5 ALATIS bmse000221 1 C11 C11 ALATIS bmse000221 1 O27 O27 ALATIS bmse000221 1 C8 C8 ALATIS bmse000221 1 C1 C1 ALATIS bmse000221 1 O25 O25 ALATIS bmse000221 1 O22 O22 ALATIS bmse000221 1 O19 O19 ALATIS bmse000221 1 H53 H53 ALATIS bmse000221 1 H41 H41 ALATIS bmse000221 1 H42 H42 ALATIS bmse000221 1 H55 H55 ALATIS bmse000221 1 H44 H44 ALATIS bmse000221 1 H48 H48 ALATIS bmse000221 1 H66 H66 ALATIS bmse000221 1 H58 H58 ALATIS bmse000221 1 H52 H52 ALATIS bmse000221 1 H37 H37 ALATIS bmse000221 1 H38 H38 ALATIS bmse000221 1 H61 H61 ALATIS bmse000221 1 H45 H45 ALATIS bmse000221 1 H50 H50 ALATIS bmse000221 1 H65 H65 ALATIS bmse000221 1 H57 H57 ALATIS bmse000221 1 H39 H39 ALATIS bmse000221 1 H40 H40 ALATIS bmse000221 1 H47 H47 ALATIS bmse000221 1 H63 H63 ALATIS bmse000221 1 H60 H60 ALATIS bmse000221 1 H54 H54 ALATIS bmse000221 1 H51 H51 ALATIS bmse000221 1 H43 H43 ALATIS bmse000221 1 H49 H49 ALATIS bmse000221 1 H64 H64 ALATIS bmse000221 1 H46 H46 ALATIS bmse000221 1 H35 H35 ALATIS bmse000221 1 H36 H36 ALATIS bmse000221 1 H62 H62 ALATIS bmse000221 1 H59 H59 ALATIS bmse000221 1 H56 H56 ALATIS bmse000221 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 C18 O34 bmse000221 1 2 covalent SING C18 O33 bmse000221 1 3 covalent SING C18 C15 bmse000221 1 4 covalent SING C18 C4 bmse000221 1 5 covalent SING O34 C17 bmse000221 1 6 covalent SING O33 C6 bmse000221 1 7 covalent SING C15 C10 bmse000221 1 8 covalent SING C15 O29 bmse000221 1 9 covalent SING C15 H53 bmse000221 1 10 covalent SING C4 O21 bmse000221 1 11 covalent SING C4 H41 bmse000221 1 12 covalent SING C4 H42 bmse000221 1 13 covalent SING C17 O32 bmse000221 1 14 covalent SING C17 C14 bmse000221 1 15 covalent SING C17 H55 bmse000221 1 16 covalent SING C6 C10 bmse000221 1 17 covalent SING C6 C2 bmse000221 1 18 covalent SING C6 H44 bmse000221 1 19 covalent SING C10 O24 bmse000221 1 20 covalent SING C10 H48 bmse000221 1 21 covalent SING O29 H66 bmse000221 1 22 covalent SING O21 H58 bmse000221 1 23 covalent SING O32 C7 bmse000221 1 24 covalent SING C14 C12 bmse000221 1 25 covalent SING C14 O28 bmse000221 1 26 covalent SING C14 H52 bmse000221 1 27 covalent SING C2 O20 bmse000221 1 28 covalent SING C2 H37 bmse000221 1 29 covalent SING C2 H38 bmse000221 1 30 covalent SING O24 H61 bmse000221 1 31 covalent SING C7 C3 bmse000221 1 32 covalent SING C7 C9 bmse000221 1 33 covalent SING C7 H45 bmse000221 1 34 covalent SING C12 C9 bmse000221 1 35 covalent SING C12 O26 bmse000221 1 36 covalent SING C12 H50 bmse000221 1 37 covalent SING O28 H65 bmse000221 1 38 covalent SING O20 H57 bmse000221 1 39 covalent SING C3 O30 bmse000221 1 40 covalent SING C3 H39 bmse000221 1 41 covalent SING C3 H40 bmse000221 1 42 covalent SING C9 O23 bmse000221 1 43 covalent SING C9 H47 bmse000221 1 44 covalent SING O26 H63 bmse000221 1 45 covalent SING C16 O30 bmse000221 1 46 covalent SING O23 H60 bmse000221 1 47 covalent SING C16 O31 bmse000221 1 48 covalent SING C16 C13 bmse000221 1 49 covalent SING C16 H54 bmse000221 1 50 covalent SING O31 C5 bmse000221 1 51 covalent SING C13 C11 bmse000221 1 52 covalent SING C13 O27 bmse000221 1 53 covalent SING C13 H51 bmse000221 1 54 covalent SING C5 C8 bmse000221 1 55 covalent SING C5 C1 bmse000221 1 56 covalent SING C5 H43 bmse000221 1 57 covalent SING C11 C8 bmse000221 1 58 covalent SING C11 O25 bmse000221 1 59 covalent SING C11 H49 bmse000221 1 60 covalent SING O27 H64 bmse000221 1 61 covalent SING C8 O22 bmse000221 1 62 covalent SING C8 H46 bmse000221 1 63 covalent SING C1 O19 bmse000221 1 64 covalent SING C1 H35 bmse000221 1 65 covalent SING C1 H36 bmse000221 1 66 covalent SING O25 H62 bmse000221 1 67 covalent SING O22 H59 bmse000221 1 68 covalent SING O19 H56 bmse000221 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 85165032 sid Raffinose 'matching entry' bmse000221 1 no PubChem 3775 sid Raffinose 'matching entry' bmse000221 1 no PubChem 439242 cid Raffinose 'matching entry' bmse000221 1 no KEGG C00492 'compound ID' Raffinose 'matching entry' bmse000221 1 no 'CAS Registry' 512-69-6 'registry number' Raffinose 'matching entry' bmse000221 1 no CHEBI 16634 ? Raffinose 'matching entry' bmse000221 1 no PDB RAF 'Chemical Component' Raffinose 'matching entry' bmse000221 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 bmse000221 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000221 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Raffinose 'natural abundance' 1 $raffinose Solute 100 mM 'Eastman Kodak' 'raffinose hydrate' 2425 bmse000221 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000221 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000221 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000221 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000221 1 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 bmse000221 _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 bmse000221 1 temperature 298 K bmse000221 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000221 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000221 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000221 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000221 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000221 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000221 2 Processing bmse000221 2 'Data analysis' bmse000221 2 'Peak picking' bmse000221 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000221 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000221 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000221 3 'Peak picking' bmse000221 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000221 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000221 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000221 4 'Peak picking' bmse000221 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000221 _NMR_spectrometer.ID 1 _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 bmse000221 _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' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000221 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000221 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000221 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000221 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000221 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000221 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000221 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000221 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000221 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000221 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000221 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000221 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000221 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000221 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000221 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000221 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000221 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000221 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000221 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000221 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000221 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000221 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000221 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 bmse000221 _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 bmse000221 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000221 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 bmse000221 _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' 1 $sample_1 bmse000221 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000221 1 3 '1D 13C' 1 $sample_1 bmse000221 1 4 '1D DEPT90' 1 $sample_1 bmse000221 1 5 '1D DEPT135' 1 $sample_1 bmse000221 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000221 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_2 bmse000221 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 C18 C 13 106.499 1 C1 bmse000221 1 2 1 1 1 C4 C 13 65.174 4 C5 bmse000221 1 3 1 1 1 C17 C 13 101.162 4 C6 bmse000221 1 4 1 1 1 C2 C 13 64.061 4 C13 bmse000221 1 5 1 1 1 C3 C 13 68.561 1 C19 bmse000221 1 6 1 1 1 C16 C 13 94.810 4 C24 bmse000221 1 7 1 1 1 C1 C 13 63.806 4 C31 bmse000221 1 8 1 1 1 H41 H 1 3.773 4 H36 bmse000221 1 9 1 1 1 H42 H 1 3.735 4 H37 bmse000221 1 10 1 1 1 H55 H 1 5.417 4 H38 bmse000221 1 11 1 1 1 H37 H 1 3.554 4 H44 bmse000221 1 12 1 1 1 H38 H 1 3.773 4 H45 bmse000221 1 13 1 1 1 H39 H 1 4.032 1 H51 bmse000221 1 14 1 1 1 H40 H 1 4.032 1 H52 bmse000221 1 15 1 1 1 H54 H 1 4.984 4 H56 bmse000221 1 16 1 1 1 H35 H 1 3.735 4 H62 bmse000221 1 17 1 1 1 H36 H 1 3.554 4 H63 bmse000221 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 3 bmse000221 1 1 6 bmse000221 1 2 8 bmse000221 1 2 9 bmse000221 1 2 11 bmse000221 1 2 12 bmse000221 1 2 16 bmse000221 1 2 17 bmse000221 1 3 2 bmse000221 1 3 4 bmse000221 1 3 7 bmse000221 1 4 10 bmse000221 1 4 15 bmse000221 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000221 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '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' 4807.69230769231 bmse000221 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_2 bmse000221 1 2 $software_4 bmse000221 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000221 1 2 bmse000221 1 3 bmse000221 1 4 bmse000221 1 5 bmse000221 1 6 bmse000221 1 7 bmse000221 1 8 bmse000221 1 9 bmse000221 1 10 bmse000221 1 11 bmse000221 1 12 bmse000221 1 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 5.417 d bmse000221 1 2 1 4.984 d bmse000221 1 3 1 4.214 d bmse000221 1 4 1 4.032 m bmse000221 1 5 1 3.946 t bmse000221 1 6 1 3.885 m bmse000221 1 7 1 3.823 m bmse000221 1 8 1 3.79 s bmse000221 1 9 1 3.773 s bmse000221 1 10 1 3.735 d bmse000221 1 11 1 3.662 s bmse000221 1 12 1 3.554 m bmse000221 1 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_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.417 1 1 1 H54 4 bmse000221 1 1 1 5.417 1 1 1 H55 4 bmse000221 1 2 1 4.984 1 1 1 H54 4 bmse000221 1 2 1 4.984 1 1 1 H55 4 bmse000221 1 4 1 4.032 1 1 1 H39 1 bmse000221 1 4 1 4.032 1 1 1 H40 1 bmse000221 1 9 1 3.773 1 1 1 H41 4 bmse000221 1 9 1 3.773 1 1 1 H42 4 bmse000221 1 9 1 3.773 1 1 1 H37 4 bmse000221 1 9 1 3.773 1 1 1 H38 4 bmse000221 1 9 1 3.773 1 1 1 H35 4 bmse000221 1 9 1 3.773 1 1 1 H36 4 bmse000221 1 10 1 3.735 1 1 1 H41 4 bmse000221 1 10 1 3.735 1 1 1 H42 4 bmse000221 1 10 1 3.735 1 1 1 H37 4 bmse000221 1 10 1 3.735 1 1 1 H38 4 bmse000221 1 10 1 3.735 1 1 1 H35 4 bmse000221 1 10 1 3.735 1 1 1 H36 4 bmse000221 1 11 1 3.662 1 1 1 H39 1 bmse000221 1 11 1 3.662 1 1 1 H40 1 bmse000221 1 12 1 3.554 1 1 1 H41 4 bmse000221 1 12 1 3.554 1 1 1 H42 4 bmse000221 1 12 1 3.554 1 1 1 H37 4 bmse000221 1 12 1 3.554 1 1 1 H38 4 bmse000221 1 12 1 3.554 1 1 1 H35 4 bmse000221 1 12 1 3.554 1 1 1 H36 4 bmse000221 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000221 1 2 bmse000221 1 3 bmse000221 1 4 bmse000221 1 5 bmse000221 1 6 bmse000221 1 7 bmse000221 1 8 bmse000221 1 9 bmse000221 1 10 bmse000221 1 11 bmse000221 1 12 bmse000221 1 13 bmse000221 1 14 bmse000221 1 15 bmse000221 1 16 bmse000221 1 17 bmse000221 1 18 bmse000221 1 19 bmse000221 1 20 bmse000221 1 21 bmse000221 1 22 bmse000221 1 23 bmse000221 1 24 bmse000221 1 25 bmse000221 1 26 bmse000221 1 27 bmse000221 1 28 bmse000221 1 29 bmse000221 1 30 bmse000221 1 31 bmse000221 1 32 bmse000221 1 33 bmse000221 1 34 bmse000221 1 35 bmse000221 1 36 bmse000221 1 37 bmse000221 1 38 bmse000221 1 39 bmse000221 1 40 bmse000221 1 41 bmse000221 1 42 bmse000221 1 43 bmse000221 1 44 bmse000221 1 45 bmse000221 1 46 bmse000221 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 4.393 Height bmse000221 1 2 4.518 Height bmse000221 1 3 4.242 Height bmse000221 1 4 4.450 Height bmse000221 1 5 4.913 Height bmse000221 1 6 6.472 Height bmse000221 1 7 2.813 Height bmse000221 1 8 7.066 Height bmse000221 1 9 2.224 Height bmse000221 1 10 5.243 Height bmse000221 1 11 3.020 Height bmse000221 1 12 1.375 Height bmse000221 1 13 3.198 Height bmse000221 1 14 3.658 Height bmse000221 1 15 1.257 Height bmse000221 1 16 2.838 Height bmse000221 1 17 1.690 Height bmse000221 1 18 1.061 Height bmse000221 1 19 2.902 Height bmse000221 1 20 3.061 Height bmse000221 1 21 2.126 Height bmse000221 1 22 3.934 Height bmse000221 1 23 4.094 Height bmse000221 1 24 1.397 Height bmse000221 1 25 1.523 Height bmse000221 1 26 4.218 Height bmse000221 1 27 3.673 Height bmse000221 1 28 3.828 Height bmse000221 1 29 3.960 Height bmse000221 1 30 2.104 Height bmse000221 1 31 3.310 Height bmse000221 1 32 2.774 Height bmse000221 1 33 2.755 Height bmse000221 1 34 1.790 Height bmse000221 1 35 4.515 Height bmse000221 1 36 8.639 Height bmse000221 1 37 8.695 Height bmse000221 1 38 2.322 Height bmse000221 1 39 13.622 Height bmse000221 1 40 3.078 Height bmse000221 1 41 2.942 Height bmse000221 1 42 2.250 Height bmse000221 1 43 2.853 Height bmse000221 1 44 2.627 Height bmse000221 1 45 2.898 Height bmse000221 1 46 1.490 Height bmse000221 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 5.421 bmse000221 1 2 1 5.412 bmse000221 1 3 1 4.988 bmse000221 1 4 1 4.979 bmse000221 1 5 1 4.226 bmse000221 1 6 1 4.204 bmse000221 1 7 1 4.075 bmse000221 1 8 1 4.054 bmse000221 1 9 1 4.042 bmse000221 1 10 1 4.031 bmse000221 1 11 1 4.020 bmse000221 1 12 1 4.011 bmse000221 1 13 1 3.997 bmse000221 1 14 1 3.990 bmse000221 1 15 1 3.962 bmse000221 1 16 1 3.946 bmse000221 1 17 1 3.930 bmse000221 1 18 1 3.911 bmse000221 1 19 1 3.902 bmse000221 1 20 1 3.894 bmse000221 1 21 1 3.886 bmse000221 1 22 1 3.876 bmse000221 1 23 1 3.868 bmse000221 1 24 1 3.848 bmse000221 1 25 1 3.841 bmse000221 1 26 1 3.835 bmse000221 1 27 1 3.825 bmse000221 1 28 1 3.818 bmse000221 1 29 1 3.810 bmse000221 1 30 1 3.800 bmse000221 1 31 1 3.790 bmse000221 1 32 1 3.775 bmse000221 1 33 1 3.772 bmse000221 1 34 1 3.759 bmse000221 1 35 1 3.752 bmse000221 1 36 1 3.744 bmse000221 1 37 1 3.728 bmse000221 1 38 1 3.690 bmse000221 1 39 1 3.662 bmse000221 1 40 1 3.578 bmse000221 1 41 1 3.568 bmse000221 1 42 1 3.557 bmse000221 1 43 1 3.554 bmse000221 1 44 1 3.543 bmse000221 1 45 1 3.534 bmse000221 1 46 1 3.510 bmse000221 1 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 bmse000221 _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 3 _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' 25062.656641604 bmse000221 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_2 bmse000221 2 2 $software_4 bmse000221 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000221 2 2 bmse000221 2 3 bmse000221 2 4 bmse000221 2 5 bmse000221 2 6 bmse000221 2 7 bmse000221 2 8 bmse000221 2 9 bmse000221 2 10 bmse000221 2 11 bmse000221 2 12 bmse000221 2 13 bmse000221 2 14 bmse000221 2 15 bmse000221 2 16 bmse000221 2 17 bmse000221 2 18 bmse000221 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 1 106.499 s bmse000221 2 2 1 101.162 ? bmse000221 2 3 1 94.81 ? bmse000221 2 4 1 84.039 ? bmse000221 2 5 1 78.991 ? bmse000221 2 6 1 76.672 ? bmse000221 2 7 1 75.349 ? bmse000221 2 8 1 74.088 ? bmse000221 2 9 1 73.73 ? bmse000221 2 10 1 73.65 ? bmse000221 2 11 1 72.138 ? bmse000221 2 12 1 72.081 ? bmse000221 2 13 1 71.898 ? bmse000221 2 14 1 71.18 ? bmse000221 2 15 1 68.561 ? bmse000221 2 16 1 65.174 ? bmse000221 2 17 1 64.061 ? bmse000221 2 18 1 63.806 ? bmse000221 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_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 1 106.499 1 1 1 C18 bmse000221 2 2 1 101.162 1 1 1 C16 bmse000221 2 2 1 101.162 1 1 1 C17 bmse000221 2 3 1 94.81 1 1 1 C16 bmse000221 2 3 1 94.81 1 1 1 C17 bmse000221 2 15 1 68.561 1 1 1 C3 bmse000221 2 16 1 65.174 1 1 1 C4 bmse000221 2 16 1 65.174 1 1 1 C2 bmse000221 2 16 1 65.174 1 1 1 C1 bmse000221 2 17 1 64.061 1 1 1 C4 bmse000221 2 17 1 64.061 1 1 1 C2 bmse000221 2 17 1 64.061 1 1 1 C1 bmse000221 2 18 1 63.806 1 1 1 C4 bmse000221 2 18 1 63.806 1 1 1 C2 bmse000221 2 18 1 63.806 1 1 1 C1 bmse000221 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000221 2 2 bmse000221 2 3 bmse000221 2 4 bmse000221 2 5 bmse000221 2 6 bmse000221 2 7 bmse000221 2 8 bmse000221 2 9 bmse000221 2 10 bmse000221 2 11 bmse000221 2 12 bmse000221 2 13 bmse000221 2 14 bmse000221 2 15 bmse000221 2 16 bmse000221 2 17 bmse000221 2 18 bmse000221 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 87.257 Height bmse000221 2 2 87.242 Height bmse000221 2 3 80.526 Height bmse000221 2 4 79.153 Height bmse000221 2 5 82.320 Height bmse000221 2 6 88.015 Height bmse000221 2 7 86.289 Height bmse000221 2 8 81.878 Height bmse000221 2 9 84.728 Height bmse000221 2 10 83.719 Height bmse000221 2 11 79.345 Height bmse000221 2 12 84.963 Height bmse000221 2 13 96.109 Height bmse000221 2 14 84.293 Height bmse000221 2 15 58.098 Height bmse000221 2 16 65.685 Height bmse000221 2 17 67.965 Height bmse000221 2 18 81.935 Height bmse000221 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 1 106.510 bmse000221 2 2 1 101.173 bmse000221 2 3 1 94.832 bmse000221 2 4 1 84.061 bmse000221 2 5 1 79.013 bmse000221 2 6 1 76.693 bmse000221 2 7 1 75.370 bmse000221 2 8 1 74.107 bmse000221 2 9 1 73.753 bmse000221 2 10 1 73.665 bmse000221 2 11 1 72.150 bmse000221 2 12 1 72.102 bmse000221 2 13 1 71.921 bmse000221 2 14 1 71.195 bmse000221 2 15 1 68.583 bmse000221 2 16 1 65.195 bmse000221 2 17 1 64.083 bmse000221 2 18 1 63.828 bmse000221 2 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 bmse000221 _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 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' 18115.9420289855 bmse000221 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 2 $software_2 bmse000221 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000221 3 2 bmse000221 3 3 bmse000221 3 4 bmse000221 3 5 bmse000221 3 6 bmse000221 3 7 bmse000221 3 8 bmse000221 3 9 bmse000221 3 10 bmse000221 3 11 bmse000221 3 12 bmse000221 3 13 bmse000221 3 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 1 101.164 s bmse000221 3 2 1 94.812 ? bmse000221 3 3 1 84.039 ? bmse000221 3 4 1 78.995 ? bmse000221 3 5 1 76.673 ? bmse000221 3 6 1 75.349 ? bmse000221 3 7 1 74.091 ? bmse000221 3 8 1 73.731 ? bmse000221 3 9 1 73.651 ? bmse000221 3 10 1 72.14 ? bmse000221 3 11 1 72.085 ? bmse000221 3 12 1 71.898 ? bmse000221 3 13 1 71.181 ? bmse000221 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_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 1 101.164 1 1 1 C18 bmse000221 3 2 1 94.812 1 1 1 C16 bmse000221 3 2 1 94.812 1 1 1 C17 bmse000221 3 3 1 84.039 1 1 1 C16 bmse000221 3 3 1 84.039 1 1 1 C17 bmse000221 3 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 bmse000221 _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 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' 18115.9420289855 bmse000221 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 2 $software_2 bmse000221 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000221 4 2 bmse000221 4 3 bmse000221 4 4 bmse000221 4 5 bmse000221 4 6 bmse000221 4 7 bmse000221 4 8 bmse000221 4 9 bmse000221 4 10 bmse000221 4 11 bmse000221 4 12 bmse000221 4 13 bmse000221 4 14 bmse000221 4 15 bmse000221 4 16 bmse000221 4 17 bmse000221 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 101.164 positive s bmse000221 4 2 1 94.815 positive ? bmse000221 4 3 1 84.039 positive ? bmse000221 4 4 1 78.995 positive ? bmse000221 4 5 1 76.674 positive ? bmse000221 4 6 1 75.349 positive ? bmse000221 4 7 1 74.091 positive ? bmse000221 4 8 1 73.731 positive ? bmse000221 4 9 1 73.65 positive ? bmse000221 4 10 1 72.14 positive ? bmse000221 4 11 1 72.085 positive ? bmse000221 4 12 1 71.897 positive ? bmse000221 4 13 1 71.179 positive ? bmse000221 4 14 1 68.563 negative ? bmse000221 4 15 1 65.175 negative ? bmse000221 4 16 1 64.063 negative ? bmse000221 4 17 1 63.807 negative ? bmse000221 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_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 1 101.164 1 1 1 C16 bmse000221 4 1 1 101.164 1 1 1 C17 bmse000221 4 2 1 94.815 1 1 1 C16 bmse000221 4 2 1 94.815 1 1 1 C17 bmse000221 4 14 1 68.563 1 1 1 C3 bmse000221 4 15 1 65.175 1 1 1 C4 bmse000221 4 15 1 65.175 1 1 1 C2 bmse000221 4 15 1 65.175 1 1 1 C1 bmse000221 4 16 1 64.063 1 1 1 C4 bmse000221 4 16 1 64.063 1 1 1 C2 bmse000221 4 16 1 64.063 1 1 1 C1 bmse000221 4 17 1 63.807 1 1 1 C4 bmse000221 4 17 1 63.807 1 1 1 C2 bmse000221 4 17 1 63.807 1 1 1 C1 bmse000221 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000221 _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 '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' 4807.69230769231 bmse000221 5 2 C 13 'Full C' 5534.03431101273 bmse000221 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 bmse000221 5 3 $software_3 bmse000221 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000221 5 2 ? bmse000221 5 3 ? bmse000221 5 4 ? bmse000221 5 5 ? bmse000221 5 6 ? bmse000221 5 7 ? bmse000221 5 8 ? bmse000221 5 9 ? bmse000221 5 10 ? bmse000221 5 11 ? bmse000221 5 12 ? bmse000221 5 13 ? bmse000221 5 14 ? bmse000221 5 15 ? bmse000221 5 16 ? bmse000221 5 17 ? bmse000221 5 18 ? bmse000221 5 19 ? bmse000221 5 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 4.986 bmse000221 5 1 2 101.119 bmse000221 5 2 1 5.419 bmse000221 5 2 2 94.777 bmse000221 5 3 1 3.892 bmse000221 5 3 2 84.005 bmse000221 5 4 1 4.219 bmse000221 5 4 2 78.968 bmse000221 5 5 1 4.056 bmse000221 5 5 2 76.642 bmse000221 5 6 1 3.754 bmse000221 5 6 2 75.304 bmse000221 5 7 1 4.045 bmse000221 5 7 2 74.059 bmse000221 5 8 1 3.949 bmse000221 5 8 2 73.699 bmse000221 5 9 1 3.74 bmse000221 5 9 2 73.679 bmse000221 5 10 1 3.564 bmse000221 5 10 2 73.601 bmse000221 5 11 1 3.892 bmse000221 5 11 2 72.089 bmse000221 5 12 1 3.537 bmse000221 5 12 2 72.061 bmse000221 5 13 1 3.997 bmse000221 5 13 2 71.868 bmse000221 5 14 1 3.834 bmse000221 5 14 2 71.153 bmse000221 5 15 1 4.034 bmse000221 5 15 2 68.545 bmse000221 5 16 1 3.682 bmse000221 5 16 2 68.525 bmse000221 5 17 1 3.794 bmse000221 5 17 2 65.131 bmse000221 5 18 1 3.667 bmse000221 5 18 2 64.022 bmse000221 5 19 1 3.738 bmse000221 5 19 2 63.779 bmse000221 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_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 4.986 1 1 1 H54 bmse000221 5 1 1 4.986 1 1 1 H55 bmse000221 5 1 2 101.119 1 1 1 C16 bmse000221 5 1 2 101.119 1 1 1 C17 bmse000221 5 2 1 5.419 1 1 1 H54 bmse000221 5 2 1 5.419 1 1 1 H55 bmse000221 5 2 2 94.777 1 1 1 C16 bmse000221 5 2 2 94.777 1 1 1 C17 bmse000221 5 15 1 4.034 1 1 1 H39 bmse000221 5 15 1 4.034 1 1 1 H40 bmse000221 5 15 2 68.545 1 1 1 C3 bmse000221 5 16 1 3.682 1 1 1 H39 bmse000221 5 16 1 3.682 1 1 1 H40 bmse000221 5 16 2 68.525 1 1 1 C3 bmse000221 5 17 1 3.794 1 1 1 H41 bmse000221 5 17 1 3.794 1 1 1 H42 bmse000221 5 17 1 3.794 1 1 1 H37 bmse000221 5 17 1 3.794 1 1 1 H38 bmse000221 5 17 1 3.794 1 1 1 H35 bmse000221 5 17 1 3.794 1 1 1 H36 bmse000221 5 17 2 65.131 1 1 1 C2 bmse000221 5 17 2 65.131 1 1 1 C4 bmse000221 5 17 2 65.131 1 1 1 C1 bmse000221 5 18 1 3.667 1 1 1 H41 bmse000221 5 18 1 3.667 1 1 1 H42 bmse000221 5 18 1 3.667 1 1 1 H37 bmse000221 5 18 1 3.667 1 1 1 H38 bmse000221 5 18 1 3.667 1 1 1 H35 bmse000221 5 18 1 3.667 1 1 1 H36 bmse000221 5 18 2 64.022 1 1 1 C2 bmse000221 5 18 2 64.022 1 1 1 C4 bmse000221 5 18 2 64.022 1 1 1 C1 bmse000221 5 19 1 3.738 1 1 1 H41 bmse000221 5 19 1 3.738 1 1 1 H42 bmse000221 5 19 1 3.738 1 1 1 H37 bmse000221 5 19 1 3.738 1 1 1 H38 bmse000221 5 19 1 3.738 1 1 1 H35 bmse000221 5 19 1 3.738 1 1 1 H36 bmse000221 5 19 2 63.779 1 1 1 C2 bmse000221 5 19 2 63.779 1 1 1 C4 bmse000221 5 19 2 63.779 1 1 1 C1 bmse000221 5 stop_ save_