data_bmse000240 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000240 _Entry.Title stachyose _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/BMSE000240 _Entry.BMRB_internal_directory_name stachyose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000240 2 Ian Lewis ? bmse000240 3 Francisca Jofre ? bmse000240 4 Mark Anderson E. bmse000240 5 John Markley L. bmse000240 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 bmse000240 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000240 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000240 '1H chemical shifts' 3 bmse000240 stop_ loop_ _Release.Release_number _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' bmse000240 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000240 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000240 4 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000240 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000240 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000240 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000240 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000240 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000240 10 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000240 11 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000240 12 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000240 13 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000240 14 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000240 15 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000240 16 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000240 17 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165048 to database loop' bmse000240 18 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000240 19 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000240 20 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000240 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000240 _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. bmse000240 1 2 T. Barrett T. ? bmse000240 1 3 D. Benson D. A. bmse000240 1 4 S. Bryant S. H. bmse000240 1 5 K. Canese K. ? bmse000240 1 6 V. Chetvenin V. ? bmse000240 1 7 D. Church D. M. bmse000240 1 8 M. DiCuccio M. ? bmse000240 1 9 R. Edgar R. ? bmse000240 1 10 S. Federhen S. ? bmse000240 1 11 L. Geer L. Y. bmse000240 1 12 W. Helmberg W. ? bmse000240 1 13 Y. Kapustin Y. ? bmse000240 1 14 D. Kenton D. L. bmse000240 1 15 O. Khovayko O. ? bmse000240 1 16 D. Lipman D. J. bmse000240 1 17 T. Madden T. L. bmse000240 1 18 D. Maglott D. R. bmse000240 1 19 J. Ostell J. ? bmse000240 1 20 K. Pruitt K. D. bmse000240 1 21 G. Schuler G. D. bmse000240 1 22 L. Schriml L. M. bmse000240 1 23 E. Sequeira E. ? bmse000240 1 24 S. Sherry S. T. bmse000240 1 25 K. Sirotkin K. ? bmse000240 1 26 A. Souvorov A. ? bmse000240 1 27 G. Starchenko G. ? bmse000240 1 28 T. Suzek T. O. bmse000240 1 29 R. Tatusov R. ? bmse000240 1 30 T. Tatusova T. A. bmse000240 1 31 L. Bagner L. ? bmse000240 1 32 E. Yaschenko E. ? bmse000240 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000240 _Assembly.ID 1 _Assembly.Name Stachyose _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 stachyose 1 $stachyose yes native no no bmse000240 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_stachyose _Entity.Sf_category entity _Entity.Sf_framecode stachyose _Entity.Entry_ID bmse000240 _Entity.ID 1 _Entity.Name Stachyose _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 bmse000240 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 bmse000240 _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 $stachyose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000240 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 bmse000240 _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 $stachyose 'chemical synthesis' bmse000240 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 bmse000240 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Stachyose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H42 O21' _Chem_comp.Formula_weight 666.5776800000 _Chem_comp.Formula_mono_iso_wt_nat 666.221858412 _Chem_comp.Formula_mono_iso_wt_13C 690.302374519 _Chem_comp.Formula_mono_iso_wt_15N 666.221858412 _Chem_comp.Formula_mono_iso_wt_13C_15N 690.302374519 _Chem_comp.Image_file_name bmse000240.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000240.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 Stachyose synonym bmse000240 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/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 ; INCHI na na bmse000240 1 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHI ALATIS 3.003 bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-3,4,5-triol ; IUPAC bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-3,4,5-triol ; IUPAC_SYSTEMATIC bmse000240 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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O ; bmse000240 1 canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O bmse000240 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 C24 C 13.7953 1.8856 1 bmse000240 1 O45 O 13.7953 0.8856 2 bmse000240 1 O44 O 12.7953 1.8856 3 bmse000240 1 C20 C 14.1043 2.8366 4 bmse000240 1 C5 C 14.7463 1.5766 5 bmse000240 1 C23 C 12.9292 0.3856 6 bmse000240 1 C7 C 12.4862 2.8366 7 bmse000240 1 C13 C 13.2953 3.4244 8 bmse000240 1 O38 O 15.0553 3.1457 9 bmse000240 1 O27 O 15.4895 2.2457 10 bmse000240 1 O43 O 12.0632 0.8856 11 bmse000240 1 C19 C 12.9292 -0.6144 12 bmse000240 1 C2 C 11.5352 3.1457 13 bmse000240 1 O31 O 13.2953 4.4244 14 bmse000240 1 C9 C 11.1972 0.3856 15 bmse000240 1 C16 C 12.0632 -1.1144 16 bmse000240 1 O37 O 13.7953 -1.1144 17 bmse000240 1 O26 O 11.3273 4.1238 18 bmse000240 1 C4 C 10.3312 0.8856 19 bmse000240 1 C12 C 11.1972 -0.6144 20 bmse000240 1 O34 O 12.0632 -2.1144 21 bmse000240 1 O40 O 9.4651 0.3856 22 bmse000240 1 O30 O 10.3312 -1.1144 23 bmse000240 1 C22 C 8.5991 0.8856 24 bmse000240 1 O42 O 7.7331 0.3856 25 bmse000240 1 C18 C 8.5991 1.8856 26 bmse000240 1 C8 C 6.8671 0.8856 27 bmse000240 1 C15 C 7.7331 2.3856 28 bmse000240 1 O36 O 9.4651 2.3856 29 bmse000240 1 C3 C 6.0010 0.3856 30 bmse000240 1 C11 C 6.8671 1.8856 31 bmse000240 1 O33 O 7.7331 3.3856 32 bmse000240 1 O39 O 6.0010 -0.6144 33 bmse000240 1 O29 O 6.0010 2.3856 34 bmse000240 1 C21 C 5.1350 -1.1144 35 bmse000240 1 O41 O 5.1350 -2.1144 36 bmse000240 1 C17 C 4.2690 -0.6144 37 bmse000240 1 C6 C 4.2690 -2.6144 38 bmse000240 1 C14 C 3.4030 -1.1144 39 bmse000240 1 O35 O 4.2690 0.3856 40 bmse000240 1 C10 C 3.4030 -2.1144 41 bmse000240 1 C1 C 4.2690 -3.6144 42 bmse000240 1 O32 O 2.5369 -0.6144 43 bmse000240 1 O28 O 2.5369 -2.6144 44 bmse000240 1 O25 O 5.1350 -4.1144 45 bmse000240 1 H70 H 14.2013 3.4490 46 bmse000240 1 H54 H 14.4552 1.0291 47 bmse000240 1 H55 H 15.2349 1.1949 48 bmse000240 1 H73 H 13.4662 0.0756 49 bmse000240 1 H57 H 12.0478 2.3982 50 bmse000240 1 H63 H 13.8477 3.7059 51 bmse000240 1 H87 H 15.1842 3.7521 52 bmse000240 1 H76 H 16.0791 2.0541 53 bmse000240 1 H69 H 12.9292 -1.2344 54 bmse000240 1 H48 H 10.9156 3.1240 55 bmse000240 1 H49 H 11.4489 2.5317 56 bmse000240 1 H80 H 13.8322 4.7344 57 bmse000240 1 H59 H 11.1972 1.0056 58 bmse000240 1 H66 H 12.6002 -1.4244 59 bmse000240 1 H86 H 13.7953 -1.7344 60 bmse000240 1 H75 H 10.7376 4.3154 61 bmse000240 1 H52 H 10.7297 1.3605 62 bmse000240 1 H53 H 9.9326 1.3605 63 bmse000240 1 H62 H 10.6603 -0.3044 64 bmse000240 1 H83 H 11.5263 -2.4244 65 bmse000240 1 H79 H 10.3312 -1.7344 66 bmse000240 1 H72 H 9.1360 1.1956 67 bmse000240 1 H68 H 8.5991 2.5056 68 bmse000240 1 H58 H 6.8671 0.2656 69 bmse000240 1 H65 H 8.2700 2.6956 70 bmse000240 1 H85 H 9.4651 3.0056 71 bmse000240 1 H50 H 5.7890 0.9682 72 bmse000240 1 H51 H 5.3905 0.2779 73 bmse000240 1 H61 H 6.3301 1.5756 74 bmse000240 1 H82 H 7.1962 3.6956 75 bmse000240 1 H78 H 5.4641 2.0756 76 bmse000240 1 H71 H 5.1350 -0.4944 77 bmse000240 1 H67 H 4.8059 -0.3044 78 bmse000240 1 H56 H 4.8059 -2.9244 79 bmse000240 1 H64 H 3.4030 -0.4944 80 bmse000240 1 H84 H 3.7321 0.6956 81 bmse000240 1 H60 H 3.4030 -2.7344 82 bmse000240 1 H46 H 3.6584 -3.5068 83 bmse000240 1 H47 H 4.0569 -4.1970 84 bmse000240 1 H81 H 2.0000 -0.9244 85 bmse000240 1 H77 H 2.5369 -3.2344 86 bmse000240 1 H74 H 5.1350 -4.7344 87 bmse000240 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C24 C1 BMRB bmse000240 1 O45 O2 BMRB bmse000240 1 O44 O3 BMRB bmse000240 1 C20 C4 BMRB bmse000240 1 C5 C5 BMRB bmse000240 1 C23 C6 BMRB bmse000240 1 C7 C7 BMRB bmse000240 1 C13 C8 BMRB bmse000240 1 O38 O9 BMRB bmse000240 1 O27 O10 BMRB bmse000240 1 O43 O11 BMRB bmse000240 1 C19 C12 BMRB bmse000240 1 C2 C13 BMRB bmse000240 1 O31 O14 BMRB bmse000240 1 C9 C15 BMRB bmse000240 1 C16 C16 BMRB bmse000240 1 O37 O17 BMRB bmse000240 1 O26 O18 BMRB bmse000240 1 C4 C19 BMRB bmse000240 1 C12 C20 BMRB bmse000240 1 O34 O21 BMRB bmse000240 1 O40 O22 BMRB bmse000240 1 O30 O23 BMRB bmse000240 1 C22 C24 BMRB bmse000240 1 O42 O25 BMRB bmse000240 1 C18 C26 BMRB bmse000240 1 C8 C27 BMRB bmse000240 1 C15 C28 BMRB bmse000240 1 O36 O29 BMRB bmse000240 1 C3 C30 BMRB bmse000240 1 C11 C31 BMRB bmse000240 1 O33 O32 BMRB bmse000240 1 O39 O33 BMRB bmse000240 1 O29 O34 BMRB bmse000240 1 C21 C35 BMRB bmse000240 1 O41 O36 BMRB bmse000240 1 C17 C37 BMRB bmse000240 1 C6 C38 BMRB bmse000240 1 C14 C39 BMRB bmse000240 1 O35 O40 BMRB bmse000240 1 C10 C41 BMRB bmse000240 1 C1 C42 BMRB bmse000240 1 O32 O43 BMRB bmse000240 1 O28 O44 BMRB bmse000240 1 O25 O45 BMRB bmse000240 1 H70 H46 BMRB bmse000240 1 H54 H47 BMRB bmse000240 1 H55 H48 BMRB bmse000240 1 H73 H49 BMRB bmse000240 1 H57 H50 BMRB bmse000240 1 H63 H51 BMRB bmse000240 1 H87 H52 BMRB bmse000240 1 H76 H53 BMRB bmse000240 1 H69 H54 BMRB bmse000240 1 H48 H55 BMRB bmse000240 1 H49 H56 BMRB bmse000240 1 H80 H57 BMRB bmse000240 1 H59 H58 BMRB bmse000240 1 H66 H59 BMRB bmse000240 1 H86 H60 BMRB bmse000240 1 H75 H61 BMRB bmse000240 1 H52 H62 BMRB bmse000240 1 H53 H63 BMRB bmse000240 1 H62 H64 BMRB bmse000240 1 H83 H65 BMRB bmse000240 1 H79 H66 BMRB bmse000240 1 H72 H67 BMRB bmse000240 1 H68 H68 BMRB bmse000240 1 H58 H69 BMRB bmse000240 1 H65 H70 BMRB bmse000240 1 H85 H71 BMRB bmse000240 1 H50 H72 BMRB bmse000240 1 H51 H73 BMRB bmse000240 1 H61 H74 BMRB bmse000240 1 H82 H75 BMRB bmse000240 1 H78 H76 BMRB bmse000240 1 H71 H77 BMRB bmse000240 1 H67 H78 BMRB bmse000240 1 H56 H79 BMRB bmse000240 1 H64 H80 BMRB bmse000240 1 H84 H81 BMRB bmse000240 1 H60 H82 BMRB bmse000240 1 H46 H83 BMRB bmse000240 1 H47 H84 BMRB bmse000240 1 H81 H85 BMRB bmse000240 1 H77 H86 BMRB bmse000240 1 H74 H87 BMRB bmse000240 1 C24 C24 ALATIS bmse000240 1 O45 O45 ALATIS bmse000240 1 O44 O44 ALATIS bmse000240 1 C20 C20 ALATIS bmse000240 1 C5 C5 ALATIS bmse000240 1 C23 C23 ALATIS bmse000240 1 C7 C7 ALATIS bmse000240 1 C13 C13 ALATIS bmse000240 1 O38 O38 ALATIS bmse000240 1 O27 O27 ALATIS bmse000240 1 O43 O43 ALATIS bmse000240 1 C19 C19 ALATIS bmse000240 1 C2 C2 ALATIS bmse000240 1 O31 O31 ALATIS bmse000240 1 C9 C9 ALATIS bmse000240 1 C16 C16 ALATIS bmse000240 1 O37 O37 ALATIS bmse000240 1 O26 O26 ALATIS bmse000240 1 C4 C4 ALATIS bmse000240 1 C12 C12 ALATIS bmse000240 1 O34 O34 ALATIS bmse000240 1 O40 O40 ALATIS bmse000240 1 O30 O30 ALATIS bmse000240 1 C22 C22 ALATIS bmse000240 1 O42 O42 ALATIS bmse000240 1 C18 C18 ALATIS bmse000240 1 C8 C8 ALATIS bmse000240 1 C15 C15 ALATIS bmse000240 1 O36 O36 ALATIS bmse000240 1 C3 C3 ALATIS bmse000240 1 C11 C11 ALATIS bmse000240 1 O33 O33 ALATIS bmse000240 1 O39 O39 ALATIS bmse000240 1 O29 O29 ALATIS bmse000240 1 C21 C21 ALATIS bmse000240 1 O41 O41 ALATIS bmse000240 1 C17 C17 ALATIS bmse000240 1 C6 C6 ALATIS bmse000240 1 C14 C14 ALATIS bmse000240 1 O35 O35 ALATIS bmse000240 1 C10 C10 ALATIS bmse000240 1 C1 C1 ALATIS bmse000240 1 O32 O32 ALATIS bmse000240 1 O28 O28 ALATIS bmse000240 1 O25 O25 ALATIS bmse000240 1 H70 H70 ALATIS bmse000240 1 H54 H54 ALATIS bmse000240 1 H55 H55 ALATIS bmse000240 1 H73 H73 ALATIS bmse000240 1 H57 H57 ALATIS bmse000240 1 H63 H63 ALATIS bmse000240 1 H87 H87 ALATIS bmse000240 1 H76 H76 ALATIS bmse000240 1 H69 H69 ALATIS bmse000240 1 H48 H48 ALATIS bmse000240 1 H49 H49 ALATIS bmse000240 1 H80 H80 ALATIS bmse000240 1 H59 H59 ALATIS bmse000240 1 H66 H66 ALATIS bmse000240 1 H86 H86 ALATIS bmse000240 1 H75 H75 ALATIS bmse000240 1 H52 H52 ALATIS bmse000240 1 H53 H53 ALATIS bmse000240 1 H62 H62 ALATIS bmse000240 1 H83 H83 ALATIS bmse000240 1 H79 H79 ALATIS bmse000240 1 H72 H72 ALATIS bmse000240 1 H68 H68 ALATIS bmse000240 1 H58 H58 ALATIS bmse000240 1 H65 H65 ALATIS bmse000240 1 H85 H85 ALATIS bmse000240 1 H50 H50 ALATIS bmse000240 1 H51 H51 ALATIS bmse000240 1 H61 H61 ALATIS bmse000240 1 H82 H82 ALATIS bmse000240 1 H78 H78 ALATIS bmse000240 1 H71 H71 ALATIS bmse000240 1 H67 H67 ALATIS bmse000240 1 H56 H56 ALATIS bmse000240 1 H64 H64 ALATIS bmse000240 1 H84 H84 ALATIS bmse000240 1 H60 H60 ALATIS bmse000240 1 H46 H46 ALATIS bmse000240 1 H47 H47 ALATIS bmse000240 1 H81 H81 ALATIS bmse000240 1 H77 H77 ALATIS bmse000240 1 H74 H74 ALATIS bmse000240 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 C24 O45 bmse000240 1 2 covalent SING C24 O44 bmse000240 1 3 covalent SING C24 C20 bmse000240 1 4 covalent SING C24 C5 bmse000240 1 5 covalent SING O45 C23 bmse000240 1 6 covalent SING O44 C7 bmse000240 1 7 covalent SING C20 C13 bmse000240 1 8 covalent SING C20 O38 bmse000240 1 9 covalent SING C20 H70 bmse000240 1 10 covalent SING C5 O27 bmse000240 1 11 covalent SING C5 H54 bmse000240 1 12 covalent SING C5 H55 bmse000240 1 13 covalent SING C23 O43 bmse000240 1 14 covalent SING C23 C19 bmse000240 1 15 covalent SING C23 H73 bmse000240 1 16 covalent SING C7 C13 bmse000240 1 17 covalent SING C7 C2 bmse000240 1 18 covalent SING C7 H57 bmse000240 1 19 covalent SING C13 O31 bmse000240 1 20 covalent SING C13 H63 bmse000240 1 21 covalent SING O38 H87 bmse000240 1 22 covalent SING O27 H76 bmse000240 1 23 covalent SING O43 C9 bmse000240 1 24 covalent SING C19 C16 bmse000240 1 25 covalent SING C19 O37 bmse000240 1 26 covalent SING C19 H69 bmse000240 1 27 covalent SING C2 O26 bmse000240 1 28 covalent SING C2 H48 bmse000240 1 29 covalent SING C2 H49 bmse000240 1 30 covalent SING O31 H80 bmse000240 1 31 covalent SING C9 C4 bmse000240 1 32 covalent SING C9 C12 bmse000240 1 33 covalent SING C9 H59 bmse000240 1 34 covalent SING C16 C12 bmse000240 1 35 covalent SING C16 O34 bmse000240 1 36 covalent SING C16 H66 bmse000240 1 37 covalent SING O37 H86 bmse000240 1 38 covalent SING O26 H75 bmse000240 1 39 covalent SING C4 O40 bmse000240 1 40 covalent SING C4 H52 bmse000240 1 41 covalent SING C4 H53 bmse000240 1 42 covalent SING C12 O30 bmse000240 1 43 covalent SING C12 H62 bmse000240 1 44 covalent SING O34 H83 bmse000240 1 45 covalent SING C22 O40 bmse000240 1 46 covalent SING O30 H79 bmse000240 1 47 covalent SING C22 O42 bmse000240 1 48 covalent SING C22 C18 bmse000240 1 49 covalent SING C22 H72 bmse000240 1 50 covalent SING O42 C8 bmse000240 1 51 covalent SING C18 C15 bmse000240 1 52 covalent SING C18 O36 bmse000240 1 53 covalent SING C18 H68 bmse000240 1 54 covalent SING C8 C3 bmse000240 1 55 covalent SING C8 C11 bmse000240 1 56 covalent SING C8 H58 bmse000240 1 57 covalent SING C15 C11 bmse000240 1 58 covalent SING C15 O33 bmse000240 1 59 covalent SING C15 H65 bmse000240 1 60 covalent SING O36 H85 bmse000240 1 61 covalent SING C3 O39 bmse000240 1 62 covalent SING C3 H50 bmse000240 1 63 covalent SING C3 H51 bmse000240 1 64 covalent SING C11 O29 bmse000240 1 65 covalent SING C11 H61 bmse000240 1 66 covalent SING O33 H82 bmse000240 1 67 covalent SING C21 O39 bmse000240 1 68 covalent SING O29 H78 bmse000240 1 69 covalent SING C21 O41 bmse000240 1 70 covalent SING C21 C17 bmse000240 1 71 covalent SING C21 H71 bmse000240 1 72 covalent SING O41 C6 bmse000240 1 73 covalent SING C17 C14 bmse000240 1 74 covalent SING C17 O35 bmse000240 1 75 covalent SING C17 H67 bmse000240 1 76 covalent SING C6 C10 bmse000240 1 77 covalent SING C6 C1 bmse000240 1 78 covalent SING C6 H56 bmse000240 1 79 covalent SING C14 C10 bmse000240 1 80 covalent SING C14 O32 bmse000240 1 81 covalent SING C14 H64 bmse000240 1 82 covalent SING O35 H84 bmse000240 1 83 covalent SING C10 O28 bmse000240 1 84 covalent SING C10 H60 bmse000240 1 85 covalent SING C1 O25 bmse000240 1 86 covalent SING C1 H46 bmse000240 1 87 covalent SING C1 H47 bmse000240 1 88 covalent SING O32 H81 bmse000240 1 89 covalent SING O28 H77 bmse000240 1 90 covalent SING O25 H74 bmse000240 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 85165048 sid Stachyose 'matching entry' bmse000240 1 no PubChem 4765 sid Stachyose 'matching entry' bmse000240 1 no PubChem 439531 cid Stachyose 'matching entry' bmse000240 1 no KEGG C01613 'compound ID' Stachyose 'matching entry' bmse000240 1 no 'CAS Registry' 10094-58-3 'registry number' Stachyose 'matching entry' bmse000240 1 no 'CAS Registry' 470-55-3 'registry number' Stachyose 'matching entry' bmse000240 1 no CHEBI 17164 ? Stachyose 'matching entry' bmse000240 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 bmse000240 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000240 _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 Stachyose 'natural abundance' 1 $stachyose Solute 100 mM 'Nitritional Biochemical' Stachyose 6576 bmse000240 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000240 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000240 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000240 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000240 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 bmse000240 _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 bmse000240 1 temperature 298 K bmse000240 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000240 _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' bmse000240 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000240 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000240 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000240 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000240 2 Processing bmse000240 2 'Data analysis' bmse000240 2 'Peak picking' bmse000240 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000240 _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' bmse000240 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000240 3 'Peak picking' bmse000240 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000240 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000240 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000240 4 'Peak picking' bmse000240 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 bmse000240 _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 bmse000240 _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 bmse000240 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000240 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000240 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000240 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000240 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000240 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' bmse000240 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000240 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000240 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000240 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000240 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000240 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000240 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000240 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000240 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000240 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000240 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000240 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000240 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000240 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000240 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000240 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000240 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 bmse000240 _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 bmse000240 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000240 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 bmse000240 _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 bmse000240 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000240 1 3 '1D 13C' 1 $sample_1 bmse000240 1 4 '1D DEPT90' 1 $sample_1 bmse000240 1 5 '1D DEPT135' 1 $sample_1 bmse000240 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000240 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 bmse000240 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C24 C 13 106.516 1 C1 ? bmse000240 1 2 1 1 1 C5 C 13 69.175 9 C5 'methylenes with chemical shift too close to differentiate between them' bmse000240 1 3 1 1 1 C23 C 13 101.061 9 C6 'carbons attached to two oxygens, chemical shift too close to differentiate between them' bmse000240 1 4 1 1 1 C2 C 13 68.517 9 C13 'methylenes with chemical shift too close to differentiate between them' bmse000240 1 5 1 1 1 C4 C 13 65.188 9 C19 'methylenes with chemical shift too close to differentiate between them' bmse000240 1 6 1 1 1 C22 C 13 100.719 9 C24 'carbons attached to two oxygens, chemical shift too close to differentiate between them' bmse000240 1 7 1 1 1 C21 C 13 94.820 9 C35 'carbons attached to two oxygens, chemical shift too close to differentiate between them' bmse000240 1 8 1 1 1 C1 C 13 64.074 9 C42 'methylenes with chemical shift too close to differentiate between them' bmse000240 1 9 1 1 1 H73 H 1 5.419 9 H49 ? bmse000240 1 10 1 1 1 H72 H 1 4.982 ? H67 ? bmse000240 1 11 1 1 1 H67 H 1 5.419 9 H78 ? bmse000240 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 9 bmse000240 1 1 10 bmse000240 1 1 11 bmse000240 1 2 3 bmse000240 1 2 6 bmse000240 1 2 7 bmse000240 1 3 2 bmse000240 1 3 4 bmse000240 1 3 5 bmse000240 1 3 8 bmse000240 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 bmse000240 _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 bmse000240 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 bmse000240 1 2 $software_4 bmse000240 1 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? bmse000240 1 2 sd bmse000240 1 3 ? bmse000240 1 4 ? bmse000240 1 5 ? bmse000240 1 6 ? bmse000240 1 7 ? bmse000240 1 8 ? bmse000240 1 9 ? bmse000240 1 10 ? bmse000240 1 11 ? bmse000240 1 12 ? bmse000240 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 5.419 d bmse000240 1 2 1 4.982 ? bmse000240 1 3 1 4.215 d bmse000240 1 4 1 4.134 t bmse000240 1 5 1 4.043 m bmse000240 1 6 1 3.986 m bmse000240 1 7 1 3.862 m bmse000240 1 8 1 3.78 d bmse000240 1 9 1 3.735 d bmse000240 1 10 1 3.7 d bmse000240 1 11 1 3.663 s bmse000240 1 12 1 3.532 q bmse000240 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.419 1 1 1 H67 bmse000240 1 1 1 5.419 1 1 1 H72 bmse000240 1 1 1 5.419 1 1 1 H73 bmse000240 1 2 1 4.982 1 1 1 H67 bmse000240 1 2 1 4.982 1 1 1 H72 bmse000240 1 2 1 4.982 1 1 1 H73 bmse000240 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000240 1 2 bmse000240 1 3 bmse000240 1 4 bmse000240 1 5 bmse000240 1 6 bmse000240 1 7 bmse000240 1 8 bmse000240 1 9 bmse000240 1 10 bmse000240 1 11 bmse000240 1 12 bmse000240 1 13 bmse000240 1 14 bmse000240 1 15 bmse000240 1 16 bmse000240 1 17 bmse000240 1 18 bmse000240 1 19 bmse000240 1 20 bmse000240 1 21 bmse000240 1 22 bmse000240 1 23 bmse000240 1 24 bmse000240 1 25 bmse000240 1 26 bmse000240 1 27 bmse000240 1 28 bmse000240 1 29 bmse000240 1 30 bmse000240 1 31 bmse000240 1 32 bmse000240 1 33 bmse000240 1 34 bmse000240 1 35 bmse000240 1 36 bmse000240 1 37 bmse000240 1 38 bmse000240 1 39 bmse000240 1 40 bmse000240 1 41 bmse000240 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 2.506 Height bmse000240 1 2 2.535 Height bmse000240 1 3 4.388 Height bmse000240 1 4 4.246 Height bmse000240 1 5 2.432 Height bmse000240 1 6 3.161 Height bmse000240 1 7 0.868 Height bmse000240 1 8 1.285 Height bmse000240 1 9 1.017 Height bmse000240 1 10 1.870 Height bmse000240 1 11 4.049 Height bmse000240 1 12 4.104 Height bmse000240 1 13 5.591 Height bmse000240 1 14 1.128 Height bmse000240 1 15 2.225 Height bmse000240 1 16 3.687 Height bmse000240 1 17 1.153 Height bmse000240 1 18 1.363 Height bmse000240 1 19 2.787 Height bmse000240 1 20 3.744 Height bmse000240 1 21 2.350 Height bmse000240 1 22 2.139 Height bmse000240 1 23 4.726 Height bmse000240 1 24 4.475 Height bmse000240 1 25 3.946 Height bmse000240 1 26 5.048 Height bmse000240 1 27 2.545 Height bmse000240 1 28 2.051 Height bmse000240 1 29 5.400 Height bmse000240 1 30 6.024 Height bmse000240 1 31 1.274 Height bmse000240 1 32 1.279 Height bmse000240 1 33 7.575 Height bmse000240 1 34 1.902 Height bmse000240 1 35 0.689 Height bmse000240 1 36 1.635 Height bmse000240 1 37 1.633 Height bmse000240 1 38 1.553 Height bmse000240 1 39 2.203 Height bmse000240 1 40 1.822 Height bmse000240 1 41 0.911 Height bmse000240 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 5.425 bmse000240 1 2 1 5.415 bmse000240 1 3 1 4.987 bmse000240 1 4 1 4.982 bmse000240 1 5 1 4.227 bmse000240 1 6 1 4.205 bmse000240 1 7 1 4.151 bmse000240 1 8 1 4.134 bmse000240 1 9 1 4.122 bmse000240 1 10 1 4.073 bmse000240 1 11 1 4.051 bmse000240 1 12 1 4.036 bmse000240 1 13 1 4.029 bmse000240 1 14 1 4.005 bmse000240 1 15 1 3.989 bmse000240 1 16 1 3.973 bmse000240 1 17 1 3.920 bmse000240 1 18 1 3.911 bmse000240 1 19 1 3.893 bmse000240 1 20 1 3.885 bmse000240 1 21 1 3.862 bmse000240 1 22 1 3.858 bmse000240 1 23 1 3.837 bmse000240 1 24 1 3.829 bmse000240 1 25 1 3.821 bmse000240 1 26 1 3.813 bmse000240 1 27 1 3.788 bmse000240 1 28 1 3.771 bmse000240 1 29 1 3.744 bmse000240 1 30 1 3.728 bmse000240 1 31 1 3.705 bmse000240 1 32 1 3.695 bmse000240 1 33 1 3.663 bmse000240 1 34 1 3.648 bmse000240 1 35 1 3.632 bmse000240 1 36 1 3.576 bmse000240 1 37 1 3.566 bmse000240 1 38 1 3.550 bmse000240 1 39 1 3.542 bmse000240 1 40 1 3.519 bmse000240 1 41 1 3.495 bmse000240 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 bmse000240 _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 bmse000240 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 bmse000240 2 2 $software_4 bmse000240 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000240 2 2 bmse000240 2 3 bmse000240 2 4 bmse000240 2 5 bmse000240 2 6 bmse000240 2 7 bmse000240 2 8 bmse000240 2 9 bmse000240 2 10 bmse000240 2 11 bmse000240 2 12 bmse000240 2 13 bmse000240 2 14 bmse000240 2 15 bmse000240 2 16 bmse000240 2 17 bmse000240 2 18 bmse000240 2 19 bmse000240 2 20 bmse000240 2 21 bmse000240 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 1 106.516 s bmse000240 2 2 1 101.061 ? bmse000240 2 3 1 100.717 ? bmse000240 2 4 1 94.82 ? bmse000240 2 5 1 84.052 ? bmse000240 2 6 1 78.996 ? bmse000240 2 7 1 76.682 ? bmse000240 2 8 1 75.412 ? bmse000240 2 9 1 73.975 ? bmse000240 2 10 1 73.675 d bmse000240 2 11 1 72.185 d bmse000240 2 12 1 72.052 d bmse000240 2 13 1 71.93 ? bmse000240 2 14 1 71.501 ? bmse000240 2 15 1 71.14 ? bmse000240 2 16 1 70.984 ? bmse000240 2 17 1 69.175 ? bmse000240 2 18 1 68.517 ? bmse000240 2 19 1 65.188 ? bmse000240 2 20 1 64.074 ? bmse000240 2 21 1 63.85 ? bmse000240 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 1 106.516 1 1 1 C24 bmse000240 2 2 1 101.061 1 1 1 C23 bmse000240 2 2 1 101.061 1 1 1 C22 bmse000240 2 2 1 101.061 1 1 1 C21 bmse000240 2 3 1 100.717 1 1 1 C23 bmse000240 2 3 1 100.717 1 1 1 C22 bmse000240 2 3 1 100.717 1 1 1 C21 bmse000240 2 4 1 94.82 1 1 1 C23 bmse000240 2 4 1 94.82 1 1 1 C22 bmse000240 2 4 1 94.82 1 1 1 C21 bmse000240 2 17 1 69.175 1 1 1 C5 bmse000240 2 17 1 69.175 1 1 1 C2 bmse000240 2 17 1 69.175 1 1 1 C4 bmse000240 2 17 1 69.175 1 1 1 C3 bmse000240 2 17 1 69.175 1 1 1 C1 bmse000240 2 18 1 68.517 1 1 1 C5 bmse000240 2 18 1 68.517 1 1 1 C2 bmse000240 2 18 1 68.517 1 1 1 C4 bmse000240 2 18 1 68.517 1 1 1 C3 bmse000240 2 18 1 68.517 1 1 1 C1 bmse000240 2 19 1 65.188 1 1 1 C5 bmse000240 2 19 1 65.188 1 1 1 C2 bmse000240 2 19 1 65.188 1 1 1 C4 bmse000240 2 19 1 65.188 1 1 1 C3 bmse000240 2 19 1 65.188 1 1 1 C1 bmse000240 2 20 1 64.074 1 1 1 C5 bmse000240 2 20 1 64.074 1 1 1 C2 bmse000240 2 20 1 64.074 1 1 1 C4 bmse000240 2 20 1 64.074 1 1 1 C3 bmse000240 2 20 1 64.074 1 1 1 C1 bmse000240 2 21 1 63.85 1 1 1 C5 bmse000240 2 21 1 63.85 1 1 1 C2 bmse000240 2 21 1 63.85 1 1 1 C4 bmse000240 2 21 1 63.85 1 1 1 C3 bmse000240 2 21 1 63.85 1 1 1 C1 bmse000240 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000240 2 2 bmse000240 2 3 bmse000240 2 4 bmse000240 2 5 bmse000240 2 6 bmse000240 2 7 bmse000240 2 8 bmse000240 2 9 bmse000240 2 10 bmse000240 2 11 bmse000240 2 12 bmse000240 2 13 bmse000240 2 14 bmse000240 2 15 bmse000240 2 16 bmse000240 2 17 bmse000240 2 18 bmse000240 2 19 bmse000240 2 20 bmse000240 2 21 bmse000240 2 22 bmse000240 2 23 bmse000240 2 24 bmse000240 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 83.720 Height bmse000240 2 2 69.495 Height bmse000240 2 3 79.026 Height bmse000240 2 4 69.554 Height bmse000240 2 5 65.012 Height bmse000240 2 6 60.388 Height bmse000240 2 7 65.028 Height bmse000240 2 8 68.644 Height bmse000240 2 9 64.020 Height bmse000240 2 10 79.049 Height bmse000240 2 11 76.954 Height bmse000240 2 12 94.028 Height bmse000240 2 13 77.831 Height bmse000240 2 14 75.750 Height bmse000240 2 15 87.991 Height bmse000240 2 16 103.548 Height bmse000240 2 17 61.909 Height bmse000240 2 18 72.171 Height bmse000240 2 19 85.195 Height bmse000240 2 20 49.294 Height bmse000240 2 21 45.740 Height bmse000240 2 22 67.052 Height bmse000240 2 23 51.003 Height bmse000240 2 24 83.598 Height bmse000240 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 1 106.534 bmse000240 2 2 1 101.077 bmse000240 2 3 1 100.734 bmse000240 2 4 1 94.840 bmse000240 2 5 1 84.064 bmse000240 2 6 1 79.008 bmse000240 2 7 1 76.698 bmse000240 2 8 1 75.430 bmse000240 2 9 1 73.996 bmse000240 2 10 1 73.720 bmse000240 2 11 1 73.667 bmse000240 2 12 1 72.217 bmse000240 2 13 1 72.195 bmse000240 2 14 1 72.089 bmse000240 2 15 1 72.057 bmse000240 2 16 1 71.951 bmse000240 2 17 1 71.514 bmse000240 2 18 1 71.159 bmse000240 2 19 1 71.000 bmse000240 2 20 1 69.193 bmse000240 2 21 1 68.538 bmse000240 2 22 1 65.210 bmse000240 2 23 1 64.095 bmse000240 2 24 1 63.871 bmse000240 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 bmse000240 _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 bmse000240 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 bmse000240 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000240 3 2 bmse000240 3 3 bmse000240 3 4 bmse000240 3 5 bmse000240 3 6 bmse000240 3 7 bmse000240 3 8 bmse000240 3 9 bmse000240 3 10 bmse000240 3 11 bmse000240 3 12 bmse000240 3 13 bmse000240 3 14 bmse000240 3 15 bmse000240 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 1 101.062 s bmse000240 3 2 1 100.718 ? bmse000240 3 3 1 94.822 ? bmse000240 3 4 1 84.052 ? bmse000240 3 5 1 78.999 ? bmse000240 3 6 1 76.681 ? bmse000240 3 7 1 75.411 ? bmse000240 3 8 1 73977 ? bmse000240 3 9 1 73.678 d bmse000240 3 10 1 72.186 d bmse000240 3 11 1 72.051 d bmse000240 3 12 1 71.93 ? bmse000240 3 13 1 71.502 ? bmse000240 3 14 1 71.139 ? bmse000240 3 15 1 70.985 ? bmse000240 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 1 101.062 1 1 1 C23 bmse000240 3 1 1 101.062 1 1 1 C22 bmse000240 3 1 1 101.062 1 1 1 C21 bmse000240 3 2 1 100.718 1 1 1 C23 bmse000240 3 2 1 100.718 1 1 1 C22 bmse000240 3 2 1 100.718 1 1 1 C21 bmse000240 3 3 1 94.822 1 1 1 C23 bmse000240 3 3 1 94.822 1 1 1 C22 bmse000240 3 3 1 94.822 1 1 1 C21 bmse000240 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 bmse000240 _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 bmse000240 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 bmse000240 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000240 4 2 bmse000240 4 3 bmse000240 4 4 bmse000240 4 5 bmse000240 4 6 bmse000240 4 7 bmse000240 4 8 bmse000240 4 9 bmse000240 4 10 bmse000240 4 11 bmse000240 4 12 bmse000240 4 13 bmse000240 4 14 bmse000240 4 15 bmse000240 4 16 bmse000240 4 17 bmse000240 4 18 bmse000240 4 19 bmse000240 4 20 bmse000240 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 1 101.059 positive s bmse000240 4 2 1 100.715 positive ? bmse000240 4 3 1 94.819 positive ? bmse000240 4 4 1 84.049 positive ? bmse000240 4 5 1 78.999 positive ? bmse000240 4 6 1 76.681 positive ? bmse000240 4 7 1 75.414 positive ? bmse000240 4 8 1 73.977 positive ? bmse000240 4 9 1 73.675 positive d bmse000240 4 10 1 72.186 positive d bmse000240 4 11 1 72.054 positive d bmse000240 4 12 1 71.93 positive ? bmse000240 4 13 1 71.502 positive ? bmse000240 4 14 1 71.142 positive ? bmse000240 4 15 1 70.985 positive ? bmse000240 4 16 1 69.172 negative ? bmse000240 4 17 1 68.521 negative ? bmse000240 4 18 1 65.188 negative ? bmse000240 4 19 1 64.078 negative ? bmse000240 4 20 1 63.85 negative ? bmse000240 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 1 101.059 1 1 1 C23 bmse000240 4 1 1 101.059 1 1 1 C22 bmse000240 4 1 1 101.059 1 1 1 C21 bmse000240 4 2 1 100.715 1 1 1 C23 bmse000240 4 2 1 100.715 1 1 1 C22 bmse000240 4 2 1 100.715 1 1 1 C21 bmse000240 4 3 1 94.819 1 1 1 C23 bmse000240 4 3 1 94.819 1 1 1 C22 bmse000240 4 3 1 94.819 1 1 1 C21 bmse000240 4 16 1 69.172 1 1 1 C5 bmse000240 4 16 1 69.172 1 1 1 C2 bmse000240 4 16 1 69.172 1 1 1 C4 bmse000240 4 16 1 69.172 1 1 1 C3 bmse000240 4 16 1 69.172 1 1 1 C1 bmse000240 4 17 1 68.521 1 1 1 C5 bmse000240 4 17 1 68.521 1 1 1 C2 bmse000240 4 17 1 68.521 1 1 1 C4 bmse000240 4 17 1 68.521 1 1 1 C3 bmse000240 4 17 1 68.521 1 1 1 C1 bmse000240 4 18 1 65.188 1 1 1 C5 bmse000240 4 18 1 65.188 1 1 1 C2 bmse000240 4 18 1 65.188 1 1 1 C4 bmse000240 4 18 1 65.188 1 1 1 C3 bmse000240 4 18 1 65.188 1 1 1 C1 bmse000240 4 19 1 64.078 1 1 1 C5 bmse000240 4 19 1 64.078 1 1 1 C2 bmse000240 4 19 1 64.078 1 1 1 C4 bmse000240 4 19 1 64.078 1 1 1 C3 bmse000240 4 19 1 64.078 1 1 1 C1 bmse000240 4 20 1 63.85 1 1 1 C5 bmse000240 4 20 1 63.85 1 1 1 C2 bmse000240 4 20 1 63.85 1 1 1 C4 bmse000240 4 20 1 63.85 1 1 1 C3 bmse000240 4 20 1 63.85 1 1 1 C1 bmse000240 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 bmse000240 _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 bmse000240 5 2 C 13 'Full C' 5534.03431101273 bmse000240 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 bmse000240 5 3 $software_3 bmse000240 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000240 5 2 ? bmse000240 5 3 ? bmse000240 5 4 ? bmse000240 5 5 ? bmse000240 5 6 ? bmse000240 5 7 ? bmse000240 5 8 ? bmse000240 5 9 ? bmse000240 5 10 ? bmse000240 5 11 ? bmse000240 5 12 ? bmse000240 5 13 ? bmse000240 5 14 ? bmse000240 5 15 ? bmse000240 5 16 ? bmse000240 5 17 ? bmse000240 5 18 ? bmse000240 5 19 ? bmse000240 5 20 ? bmse000240 5 21 ? bmse000240 5 22 ? bmse000240 5 23 ? bmse000240 5 24 ? bmse000240 5 25 ? bmse000240 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 4.987 bmse000240 5 1 2 100.834 bmse000240 5 2 1 5.424 bmse000240 5 2 2 94.754 bmse000240 5 3 1 3.891 bmse000240 5 3 2 84.015 bmse000240 5 4 1 4.22 bmse000240 5 4 2 78.958 bmse000240 5 5 1 4.056 bmse000240 5 5 2 76.65 bmse000240 5 6 1 3.753 bmse000240 5 6 2 75.379 bmse000240 5 7 1 4.051 bmse000240 5 7 2 73.952 bmse000240 5 8 1 3.994 bmse000240 5 8 2 73.685 bmse000240 5 9 1 3.741 bmse000240 5 9 2 73.642 bmse000240 5 10 1 3.562 bmse000240 5 10 2 73.597 bmse000240 5 11 1 3.525 bmse000240 5 11 2 72.158 bmse000240 5 12 1 3.832 bmse000240 5 12 2 72.156 bmse000240 5 13 1 3.864 bmse000240 5 13 2 72.165 bmse000240 5 14 1 3.895 bmse000240 5 14 2 72.031 bmse000240 5 15 1 4.037 bmse000240 5 15 2 72.004 bmse000240 5 16 1 3.979 bmse000240 5 16 2 71.903 bmse000240 5 17 1 4.141 bmse000240 5 17 2 71.469 bmse000240 5 18 1 3.826 bmse000240 5 18 2 71.012 bmse000240 5 19 1 3.863 bmse000240 5 19 2 69.159 bmse000240 5 20 1 3.717 bmse000240 5 20 2 69.123 bmse000240 5 21 1 3.664 bmse000240 5 21 2 68.502 bmse000240 5 22 1 4.047 bmse000240 5 22 2 68.484 bmse000240 5 23 1 3.803 bmse000240 5 23 2 65.151 bmse000240 5 24 1 3.667 bmse000240 5 24 2 64.047 bmse000240 5 25 1 3.74 bmse000240 5 25 2 63.821 bmse000240 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.987 1 1 1 H67 ? bmse000240 5 1 1 4.987 1 1 1 H72 ? bmse000240 5 1 1 4.987 1 1 1 H73 ? bmse000240 5 1 2 100.834 1 1 1 C23 ? bmse000240 5 1 2 100.834 1 1 1 C22 ? bmse000240 5 1 2 100.834 1 1 1 C21 ? bmse000240 5 2 1 5.424 1 1 1 H67 ? bmse000240 5 2 1 5.424 1 1 1 H72 ? bmse000240 5 2 1 5.424 1 1 1 H73 ? bmse000240 5 2 2 94.754 1 1 1 C23 ? bmse000240 5 2 2 94.754 1 1 1 C22 ? bmse000240 5 2 2 94.754 1 1 1 C21 ? bmse000240 5 19 2 69.159 1 1 1 C5 9 bmse000240 5 19 2 69.159 1 1 1 C2 9 bmse000240 5 19 2 69.159 1 1 1 C4 9 bmse000240 5 19 2 69.159 1 1 1 C3 9 bmse000240 5 19 2 69.159 1 1 1 C1 9 bmse000240 5 20 2 69.123 1 1 1 C5 9 bmse000240 5 20 2 69.123 1 1 1 C2 9 bmse000240 5 20 2 69.123 1 1 1 C4 9 bmse000240 5 20 2 69.123 1 1 1 C3 9 bmse000240 5 20 2 69.123 1 1 1 C1 9 bmse000240 5 21 2 68.502 1 1 1 C5 9 bmse000240 5 21 2 68.502 1 1 1 C2 9 bmse000240 5 21 2 68.502 1 1 1 C4 9 bmse000240 5 21 2 68.502 1 1 1 C3 9 bmse000240 5 21 2 68.502 1 1 1 C1 9 bmse000240 5 22 2 68.484 1 1 1 C5 9 bmse000240 5 22 2 68.484 1 1 1 C2 9 bmse000240 5 22 2 68.484 1 1 1 C4 9 bmse000240 5 22 2 68.484 1 1 1 C3 9 bmse000240 5 22 2 68.484 1 1 1 C1 9 bmse000240 5 23 2 65.151 1 1 1 C5 9 bmse000240 5 23 2 65.151 1 1 1 C2 9 bmse000240 5 23 2 65.151 1 1 1 C4 9 bmse000240 5 23 2 65.151 1 1 1 C3 9 bmse000240 5 23 2 65.151 1 1 1 C1 9 bmse000240 5 24 2 64.047 1 1 1 C5 9 bmse000240 5 24 2 64.047 1 1 1 C2 9 bmse000240 5 24 2 64.047 1 1 1 C4 9 bmse000240 5 24 2 64.047 1 1 1 C3 9 bmse000240 5 24 2 64.047 1 1 1 C1 9 bmse000240 5 25 2 63.821 1 1 1 C5 9 bmse000240 5 25 2 63.821 1 1 1 C2 9 bmse000240 5 25 2 63.821 1 1 1 C4 9 bmse000240 5 25 2 63.821 1 1 1 C3 9 bmse000240 5 25 2 63.821 1 1 1 C1 9 bmse000240 5 stop_ save_