data_bmse000232 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000232 _Entry.Title glycogen _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-11-02 _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/BMSE000232 _Entry.BMRB_internal_directory_name glycogen loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000232 2 Ian Lewis ? bmse000232 3 Mark Anderson E. bmse000232 4 John Markley L. bmse000232 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 bmse000232 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000232 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 100 bmse000232 '1H chemical shifts' 29 bmse000232 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' bmse000232 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000232 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000232 4 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000232 5 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000232 6 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000232 7 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000232 8 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000232 9 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000232 10 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000232 11 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000232 12 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000232 13 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000232 14 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000232 15 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000232 16 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165042 to database loop' bmse000232 17 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000232 18 . . 2012-11-02 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000232 19 . . 2012-11-02 2006-02-23 update BMRB 'Updating assignments with fixed assignment file' bmse000232 20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000232 21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000232 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000232 _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. bmse000232 1 2 T. Barrett T. ? bmse000232 1 3 D. Benson D. A. bmse000232 1 4 S. Bryant S. H. bmse000232 1 5 K. Canese K. ? bmse000232 1 6 V. Chetvenin V. ? bmse000232 1 7 D. Church D. M. bmse000232 1 8 M. DiCuccio M. ? bmse000232 1 9 R. Edgar R. ? bmse000232 1 10 S. Federhen S. ? bmse000232 1 11 L. Geer L. Y. bmse000232 1 12 W. Helmberg W. ? bmse000232 1 13 Y. Kapustin Y. ? bmse000232 1 14 D. Kenton D. L. bmse000232 1 15 O. Khovayko O. ? bmse000232 1 16 D. Lipman D. J. bmse000232 1 17 T. Madden T. L. bmse000232 1 18 D. Maglott D. R. bmse000232 1 19 J. Ostell J. ? bmse000232 1 20 K. Pruitt K. D. bmse000232 1 21 G. Schuler G. D. bmse000232 1 22 L. Schriml L. M. bmse000232 1 23 E. Sequeira E. ? bmse000232 1 24 S. Sherry S. T. bmse000232 1 25 K. Sirotkin K. ? bmse000232 1 26 A. Souvorov A. ? bmse000232 1 27 G. Starchenko G. ? bmse000232 1 28 T. Suzek T. O. bmse000232 1 29 R. Tatusov R. ? bmse000232 1 30 T. Tatusova T. A. bmse000232 1 31 L. Bagner L. ? bmse000232 1 32 E. Yaschenko E. ? bmse000232 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000232 _Assembly.ID 1 _Assembly.Name Glycogen _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 glycogen 1 $glycogen yes native no no bmse000232 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_glycogen _Entity.Sf_category entity _Entity.Sf_framecode glycogen _Entity.Entry_ID bmse000232 _Entity.ID 1 _Entity.Name Glycogen _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 bmse000232 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 bmse000232 _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 $glycogen n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000232 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 bmse000232 _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 $glycogen 'chemical synthesis' bmse000232 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 bmse000232 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Glycogen _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,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 bmse000232.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000232.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 Glycogen synonym bmse000232 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/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1 ; INCHI na na bmse000232 1 InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1 INCHI ALATIS 3.003 bmse000232 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-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; IUPAC bmse000232 1 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000232 1 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000232 1 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000232 1 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; IUPAC_SYSTEMATIC bmse000232 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@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O ; bmse000232 1 canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O bmse000232 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 C20 C 6.0010 1.0000 1 bmse000232 1 C8 C 6.8671 0.5000 2 bmse000232 1 O45 O 6.0010 2.0000 3 bmse000232 1 C14 C 5.1350 0.5000 4 bmse000232 1 O43 O 6.8671 -0.5000 5 bmse000232 1 C4 C 7.7331 1.0000 6 bmse000232 1 C23 C 5.1350 2.5000 7 bmse000232 1 C18 C 5.1350 -0.5000 8 bmse000232 1 O33 O 4.2690 1.0000 9 bmse000232 1 C24 C 6.0010 -1.0000 10 bmse000232 1 O39 O 8.5991 0.5000 11 bmse000232 1 O42 O 4.2690 2.0000 12 bmse000232 1 C17 C 5.1350 3.5000 13 bmse000232 1 O37 O 4.2690 -1.0000 14 bmse000232 1 O44 O 6.0010 -2.0000 15 bmse000232 1 C22 C 9.4651 1.0000 16 bmse000232 1 C6 C 3.4030 2.5000 17 bmse000232 1 C12 C 4.2690 4.0000 18 bmse000232 1 O36 O 6.0010 4.0000 19 bmse000232 1 C19 C 6.8671 -2.5000 20 bmse000232 1 O41 O 9.4651 2.0000 21 bmse000232 1 C16 C 10.3312 0.5000 22 bmse000232 1 C10 C 3.4030 3.5000 23 bmse000232 1 C2 C 2.5369 2.0000 24 bmse000232 1 O31 O 4.2690 5.0000 25 bmse000232 1 C7 C 7.7331 -2.0000 26 bmse000232 1 C13 C 6.8671 -3.5000 27 bmse000232 1 C5 C 10.3312 2.5000 28 bmse000232 1 C11 C 11.1972 1.0000 29 bmse000232 1 O35 O 10.3312 -0.5000 30 bmse000232 1 O29 O 2.5369 4.0000 31 bmse000232 1 O26 O 2.5369 1.0000 32 bmse000232 1 O40 O 8.5991 -2.5000 33 bmse000232 1 C3 C 7.7331 -1.0000 34 bmse000232 1 C15 C 7.7331 -4.0000 35 bmse000232 1 O32 O 6.0010 -4.0000 36 bmse000232 1 C9 C 11.1972 2.0000 37 bmse000232 1 C1 C 10.3312 3.5000 38 bmse000232 1 O30 O 12.0632 0.5000 39 bmse000232 1 C21 C 8.5991 -3.5000 40 bmse000232 1 O27 O 8.5991 -0.5000 41 bmse000232 1 O34 O 7.7331 -5.0000 42 bmse000232 1 O28 O 12.0632 2.5000 43 bmse000232 1 O25 O 11.1972 4.0000 44 bmse000232 1 O38 O 9.4651 -4.0000 45 bmse000232 1 H69 H 6.5380 1.3100 46 bmse000232 1 H57 H 7.4040 0.1900 47 bmse000232 1 H63 H 5.1350 1.1200 48 bmse000232 1 H52 H 8.1316 1.4749 49 bmse000232 1 H53 H 7.3346 1.4749 50 bmse000232 1 H72 H 5.6719 2.8100 51 bmse000232 1 H67 H 5.1350 -1.1200 52 bmse000232 1 H82 H 3.7321 0.6900 53 bmse000232 1 H73 H 5.4641 -1.3100 54 bmse000232 1 H66 H 5.1350 4.1200 55 bmse000232 1 H86 H 4.2690 -1.6200 56 bmse000232 1 H71 H 9.4651 0.3800 57 bmse000232 1 H55 H 3.4030 1.8800 58 bmse000232 1 H61 H 4.8059 4.3100 59 bmse000232 1 H85 H 6.0010 4.6200 60 bmse000232 1 H68 H 6.3301 -2.8100 61 bmse000232 1 H65 H 10.8681 0.1900 62 bmse000232 1 H59 H 3.4030 4.1200 63 bmse000232 1 H48 H 2.3249 2.5826 64 bmse000232 1 H49 H 1.9264 1.8923 65 bmse000232 1 H80 H 3.7321 5.3100 66 bmse000232 1 H56 H 8.2700 -1.6900 67 bmse000232 1 H62 H 6.3301 -3.1900 68 bmse000232 1 H54 H 9.7942 2.8100 69 bmse000232 1 H60 H 11.1972 0.3800 70 bmse000232 1 H84 H 10.8681 -0.8100 71 bmse000232 1 H78 H 2.0000 3.6900 72 bmse000232 1 H75 H 2.0000 0.6900 73 bmse000232 1 H50 H 7.5210 -0.4174 74 bmse000232 1 H51 H 7.1225 -1.1077 75 bmse000232 1 H64 H 8.2700 -4.3100 76 bmse000232 1 H81 H 6.0010 -4.6200 77 bmse000232 1 H58 H 11.1972 2.6200 78 bmse000232 1 H46 H 10.1191 4.0826 79 bmse000232 1 H47 H 9.7206 3.3923 80 bmse000232 1 H79 H 12.6002 0.8100 81 bmse000232 1 H70 H 8.5991 -4.1200 82 bmse000232 1 H76 H 9.1360 -0.8100 83 bmse000232 1 H83 H 8.2700 -5.3100 84 bmse000232 1 H77 H 12.6002 2.1900 85 bmse000232 1 H74 H 11.1972 4.6200 86 bmse000232 1 H87 H 10.0021 -3.6900 87 bmse000232 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C20 C1 BMRB bmse000232 1 C8 C2 BMRB bmse000232 1 O45 O3 BMRB bmse000232 1 C14 C4 BMRB bmse000232 1 O43 O5 BMRB bmse000232 1 C4 C6 BMRB bmse000232 1 C23 C7 BMRB bmse000232 1 C18 C8 BMRB bmse000232 1 O33 O9 BMRB bmse000232 1 C24 C10 BMRB bmse000232 1 O39 O11 BMRB bmse000232 1 O42 O12 BMRB bmse000232 1 C17 C13 BMRB bmse000232 1 O37 O14 BMRB bmse000232 1 O44 O15 BMRB bmse000232 1 C22 C16 BMRB bmse000232 1 C6 C17 BMRB bmse000232 1 C12 C18 BMRB bmse000232 1 O36 O19 BMRB bmse000232 1 C19 C20 BMRB bmse000232 1 O41 O21 BMRB bmse000232 1 C16 C22 BMRB bmse000232 1 C10 C23 BMRB bmse000232 1 C2 C24 BMRB bmse000232 1 O31 O25 BMRB bmse000232 1 C7 C26 BMRB bmse000232 1 C13 C27 BMRB bmse000232 1 C5 C28 BMRB bmse000232 1 C11 C29 BMRB bmse000232 1 O35 O30 BMRB bmse000232 1 O29 O31 BMRB bmse000232 1 O26 O32 BMRB bmse000232 1 O40 O33 BMRB bmse000232 1 C3 C34 BMRB bmse000232 1 C15 C35 BMRB bmse000232 1 O32 O36 BMRB bmse000232 1 C9 C37 BMRB bmse000232 1 C1 C38 BMRB bmse000232 1 O30 O39 BMRB bmse000232 1 C21 C40 BMRB bmse000232 1 O27 O41 BMRB bmse000232 1 O34 O42 BMRB bmse000232 1 O28 O43 BMRB bmse000232 1 O25 O44 BMRB bmse000232 1 O38 O45 BMRB bmse000232 1 H69 H46 BMRB bmse000232 1 H57 H47 BMRB bmse000232 1 H63 H48 BMRB bmse000232 1 H52 H49 BMRB bmse000232 1 H53 H50 BMRB bmse000232 1 H72 H51 BMRB bmse000232 1 H67 H52 BMRB bmse000232 1 H82 H53 BMRB bmse000232 1 H73 H54 BMRB bmse000232 1 H66 H55 BMRB bmse000232 1 H86 H56 BMRB bmse000232 1 H71 H57 BMRB bmse000232 1 H55 H58 BMRB bmse000232 1 H61 H59 BMRB bmse000232 1 H85 H60 BMRB bmse000232 1 H68 H61 BMRB bmse000232 1 H65 H62 BMRB bmse000232 1 H59 H63 BMRB bmse000232 1 H48 H64 BMRB bmse000232 1 H49 H65 BMRB bmse000232 1 H80 H66 BMRB bmse000232 1 H56 H67 BMRB bmse000232 1 H62 H68 BMRB bmse000232 1 H54 H69 BMRB bmse000232 1 H60 H70 BMRB bmse000232 1 H84 H71 BMRB bmse000232 1 H78 H72 BMRB bmse000232 1 H75 H73 BMRB bmse000232 1 H50 H74 BMRB bmse000232 1 H51 H75 BMRB bmse000232 1 H64 H76 BMRB bmse000232 1 H81 H77 BMRB bmse000232 1 H58 H78 BMRB bmse000232 1 H46 H79 BMRB bmse000232 1 H47 H80 BMRB bmse000232 1 H79 H81 BMRB bmse000232 1 H70 H82 BMRB bmse000232 1 H76 H83 BMRB bmse000232 1 H83 H84 BMRB bmse000232 1 H77 H85 BMRB bmse000232 1 H74 H86 BMRB bmse000232 1 H87 H87 BMRB bmse000232 1 C20 C20 ALATIS bmse000232 1 C8 C8 ALATIS bmse000232 1 O45 O45 ALATIS bmse000232 1 C14 C14 ALATIS bmse000232 1 O43 O43 ALATIS bmse000232 1 C4 C4 ALATIS bmse000232 1 C23 C23 ALATIS bmse000232 1 C18 C18 ALATIS bmse000232 1 O33 O33 ALATIS bmse000232 1 C24 C24 ALATIS bmse000232 1 O39 O39 ALATIS bmse000232 1 O42 O42 ALATIS bmse000232 1 C17 C17 ALATIS bmse000232 1 O37 O37 ALATIS bmse000232 1 O44 O44 ALATIS bmse000232 1 C22 C22 ALATIS bmse000232 1 C6 C6 ALATIS bmse000232 1 C12 C12 ALATIS bmse000232 1 O36 O36 ALATIS bmse000232 1 C19 C19 ALATIS bmse000232 1 O41 O41 ALATIS bmse000232 1 C16 C16 ALATIS bmse000232 1 C10 C10 ALATIS bmse000232 1 C2 C2 ALATIS bmse000232 1 O31 O31 ALATIS bmse000232 1 C7 C7 ALATIS bmse000232 1 C13 C13 ALATIS bmse000232 1 C5 C5 ALATIS bmse000232 1 C11 C11 ALATIS bmse000232 1 O35 O35 ALATIS bmse000232 1 O29 O29 ALATIS bmse000232 1 O26 O26 ALATIS bmse000232 1 O40 O40 ALATIS bmse000232 1 C3 C3 ALATIS bmse000232 1 C15 C15 ALATIS bmse000232 1 O32 O32 ALATIS bmse000232 1 C9 C9 ALATIS bmse000232 1 C1 C1 ALATIS bmse000232 1 O30 O30 ALATIS bmse000232 1 C21 C21 ALATIS bmse000232 1 O27 O27 ALATIS bmse000232 1 O34 O34 ALATIS bmse000232 1 O28 O28 ALATIS bmse000232 1 O25 O25 ALATIS bmse000232 1 O38 O38 ALATIS bmse000232 1 H69 H69 ALATIS bmse000232 1 H57 H57 ALATIS bmse000232 1 H63 H63 ALATIS bmse000232 1 H52 H52 ALATIS bmse000232 1 H53 H53 ALATIS bmse000232 1 H72 H72 ALATIS bmse000232 1 H67 H67 ALATIS bmse000232 1 H82 H82 ALATIS bmse000232 1 H73 H73 ALATIS bmse000232 1 H66 H66 ALATIS bmse000232 1 H86 H86 ALATIS bmse000232 1 H71 H71 ALATIS bmse000232 1 H55 H55 ALATIS bmse000232 1 H61 H61 ALATIS bmse000232 1 H85 H85 ALATIS bmse000232 1 H68 H68 ALATIS bmse000232 1 H65 H65 ALATIS bmse000232 1 H59 H59 ALATIS bmse000232 1 H48 H48 ALATIS bmse000232 1 H49 H49 ALATIS bmse000232 1 H80 H80 ALATIS bmse000232 1 H56 H56 ALATIS bmse000232 1 H62 H62 ALATIS bmse000232 1 H54 H54 ALATIS bmse000232 1 H60 H60 ALATIS bmse000232 1 H84 H84 ALATIS bmse000232 1 H78 H78 ALATIS bmse000232 1 H75 H75 ALATIS bmse000232 1 H50 H50 ALATIS bmse000232 1 H51 H51 ALATIS bmse000232 1 H64 H64 ALATIS bmse000232 1 H81 H81 ALATIS bmse000232 1 H58 H58 ALATIS bmse000232 1 H46 H46 ALATIS bmse000232 1 H47 H47 ALATIS bmse000232 1 H79 H79 ALATIS bmse000232 1 H70 H70 ALATIS bmse000232 1 H76 H76 ALATIS bmse000232 1 H83 H83 ALATIS bmse000232 1 H77 H77 ALATIS bmse000232 1 H74 H74 ALATIS bmse000232 1 H87 H87 ALATIS bmse000232 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 C20 C8 bmse000232 1 2 covalent SING C20 O45 bmse000232 1 3 covalent SING C20 C14 bmse000232 1 4 covalent SING C20 H69 bmse000232 1 5 covalent SING C8 O43 bmse000232 1 6 covalent SING C8 C4 bmse000232 1 7 covalent SING C8 H57 bmse000232 1 8 covalent SING O45 C23 bmse000232 1 9 covalent SING C14 C18 bmse000232 1 10 covalent SING C14 O33 bmse000232 1 11 covalent SING C14 H63 bmse000232 1 12 covalent SING O43 C24 bmse000232 1 13 covalent SING C4 O39 bmse000232 1 14 covalent SING C4 H52 bmse000232 1 15 covalent SING C4 H53 bmse000232 1 16 covalent SING C23 O42 bmse000232 1 17 covalent SING C23 C17 bmse000232 1 18 covalent SING C23 H72 bmse000232 1 19 covalent SING C18 C24 bmse000232 1 20 covalent SING C18 O37 bmse000232 1 21 covalent SING C18 H67 bmse000232 1 22 covalent SING O33 H82 bmse000232 1 23 covalent SING C24 O44 bmse000232 1 24 covalent SING C24 H73 bmse000232 1 25 covalent SING C22 O39 bmse000232 1 26 covalent SING O42 C6 bmse000232 1 27 covalent SING C17 C12 bmse000232 1 28 covalent SING C17 O36 bmse000232 1 29 covalent SING C17 H66 bmse000232 1 30 covalent SING O37 H86 bmse000232 1 31 covalent SING O44 C19 bmse000232 1 32 covalent SING C22 O41 bmse000232 1 33 covalent SING C22 C16 bmse000232 1 34 covalent SING C22 H71 bmse000232 1 35 covalent SING C6 C10 bmse000232 1 36 covalent SING C6 C2 bmse000232 1 37 covalent SING C6 H55 bmse000232 1 38 covalent SING C12 C10 bmse000232 1 39 covalent SING C12 O31 bmse000232 1 40 covalent SING C12 H61 bmse000232 1 41 covalent SING O36 H85 bmse000232 1 42 covalent SING C19 C7 bmse000232 1 43 covalent SING C19 C13 bmse000232 1 44 covalent SING C19 H68 bmse000232 1 45 covalent SING O41 C5 bmse000232 1 46 covalent SING C16 C11 bmse000232 1 47 covalent SING C16 O35 bmse000232 1 48 covalent SING C16 H65 bmse000232 1 49 covalent SING C10 O29 bmse000232 1 50 covalent SING C10 H59 bmse000232 1 51 covalent SING C2 O26 bmse000232 1 52 covalent SING C2 H48 bmse000232 1 53 covalent SING C2 H49 bmse000232 1 54 covalent SING O31 H80 bmse000232 1 55 covalent SING C7 O40 bmse000232 1 56 covalent SING C7 C3 bmse000232 1 57 covalent SING C7 H56 bmse000232 1 58 covalent SING C13 C15 bmse000232 1 59 covalent SING C13 O32 bmse000232 1 60 covalent SING C13 H62 bmse000232 1 61 covalent SING C5 C9 bmse000232 1 62 covalent SING C5 C1 bmse000232 1 63 covalent SING C5 H54 bmse000232 1 64 covalent SING C11 C9 bmse000232 1 65 covalent SING C11 O30 bmse000232 1 66 covalent SING C11 H60 bmse000232 1 67 covalent SING O35 H84 bmse000232 1 68 covalent SING O29 H78 bmse000232 1 69 covalent SING O26 H75 bmse000232 1 70 covalent SING O40 C21 bmse000232 1 71 covalent SING C3 O27 bmse000232 1 72 covalent SING C3 H50 bmse000232 1 73 covalent SING C3 H51 bmse000232 1 74 covalent SING C15 C21 bmse000232 1 75 covalent SING C15 O34 bmse000232 1 76 covalent SING C15 H64 bmse000232 1 77 covalent SING O32 H81 bmse000232 1 78 covalent SING C9 O28 bmse000232 1 79 covalent SING C9 H58 bmse000232 1 80 covalent SING C1 O25 bmse000232 1 81 covalent SING C1 H46 bmse000232 1 82 covalent SING C1 H47 bmse000232 1 83 covalent SING O30 H79 bmse000232 1 84 covalent SING C21 O38 bmse000232 1 85 covalent SING C21 H70 bmse000232 1 86 covalent SING O27 H76 bmse000232 1 87 covalent SING O34 H83 bmse000232 1 88 covalent SING O28 H77 bmse000232 1 89 covalent SING O25 H74 bmse000232 1 90 covalent SING O38 H87 bmse000232 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 85165042 sid Glycogen 'matching entry' bmse000232 1 no PubChem 3482 sid Glycogen 'matching entry' bmse000232 1 no PubChem 439177 cid Glycogen 'matching entry' bmse000232 1 no KEGG C00182 'compound ID' Glycogen 'matching entry' bmse000232 1 no 'CAS Registry' 9005-79-2 'registry number' Glycogen 'matching entry' bmse000232 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 bmse000232 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000232 _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 Glycogen 'natural abundance' 1 $glycogen Solute 100 mM Sigma 'Glycogen (from oysters)' G8751 bmse000232 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000232 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000232 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000232 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000232 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 bmse000232 _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 bmse000232 1 temperature 298 K bmse000232 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000232 _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' bmse000232 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000232 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000232 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000232 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000232 2 Processing bmse000232 2 'Data analysis' bmse000232 2 'Peak picking' bmse000232 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000232 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000232 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000232 3 Processing bmse000232 3 'Data analysis' bmse000232 3 'Peak picking' bmse000232 3 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 bmse000232 _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 bmse000232 _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 bmse000232 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000232 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000232 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000232 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000232 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000232 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' bmse000232 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000232 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000232 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000232 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000232 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000232 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000232 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000232 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000232 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000232 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000232 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000232 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000232 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000232 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000232 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000232 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000232 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000232 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 bmse000232 _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 bmse000232 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000232 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 bmse000232 _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 bmse000232 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000232 1 3 '1D 13C' 1 $sample_1 bmse000232 1 4 '1D DEPT90' 1 $sample_1 bmse000232 1 5 '1D DEPT135' 1 $sample_1 bmse000232 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000232 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_3 bmse000232 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 C20 C 13 102.510 4 C1 bmse000232 1 2 1 1 1 C20 C 13 79.551 4 C1 bmse000232 1 3 1 1 1 C20 C 13 75.583 4 C1 bmse000232 1 4 1 1 1 C20 C 13 74.206 4 C1 bmse000232 1 5 1 1 1 C20 C 13 72.045 4 C1 bmse000232 1 6 1 1 1 C8 C 13 102.510 4 C2 bmse000232 1 7 1 1 1 C8 C 13 79.551 4 C2 bmse000232 1 8 1 1 1 C8 C 13 75.583 4 C2 bmse000232 1 9 1 1 1 C8 C 13 74.206 4 C2 bmse000232 1 10 1 1 1 C8 C 13 72.045 4 C2 bmse000232 1 11 1 1 1 C14 C 13 102.510 4 C4 bmse000232 1 12 1 1 1 C14 C 13 79.551 4 C4 bmse000232 1 13 1 1 1 C14 C 13 75.583 4 C4 bmse000232 1 14 1 1 1 C14 C 13 74.206 4 C4 bmse000232 1 15 1 1 1 C14 C 13 72.045 4 C4 bmse000232 1 16 1 1 1 C23 C 13 102.510 4 C7 bmse000232 1 17 1 1 1 C23 C 13 79.551 4 C7 bmse000232 1 18 1 1 1 C23 C 13 75.583 4 C7 bmse000232 1 19 1 1 1 C23 C 13 74.206 4 C7 bmse000232 1 20 1 1 1 C23 C 13 72.045 4 C7 bmse000232 1 21 1 1 1 C18 C 13 102.510 4 C8 bmse000232 1 22 1 1 1 C18 C 13 79.551 4 C8 bmse000232 1 23 1 1 1 C18 C 13 75.583 4 C8 bmse000232 1 24 1 1 1 C18 C 13 74.206 4 C8 bmse000232 1 25 1 1 1 C18 C 13 72.045 4 C8 bmse000232 1 26 1 1 1 C24 C 13 102.510 4 C10 bmse000232 1 27 1 1 1 C24 C 13 79.551 4 C10 bmse000232 1 28 1 1 1 C24 C 13 75.583 4 C10 bmse000232 1 29 1 1 1 C24 C 13 74.206 4 C10 bmse000232 1 30 1 1 1 C24 C 13 72.045 4 C10 bmse000232 1 31 1 1 1 C17 C 13 102.510 4 C13 bmse000232 1 32 1 1 1 C17 C 13 79.551 4 C13 bmse000232 1 33 1 1 1 C17 C 13 75.583 4 C13 bmse000232 1 34 1 1 1 C17 C 13 74.206 4 C13 bmse000232 1 35 1 1 1 C17 C 13 72.045 4 C13 bmse000232 1 36 1 1 1 C22 C 13 102.510 4 C16 bmse000232 1 37 1 1 1 C22 C 13 79.551 4 C16 bmse000232 1 38 1 1 1 C22 C 13 75.583 4 C16 bmse000232 1 39 1 1 1 C22 C 13 74.206 4 C16 bmse000232 1 40 1 1 1 C22 C 13 72.045 4 C16 bmse000232 1 41 1 1 1 C6 C 13 102.510 4 C17 bmse000232 1 42 1 1 1 C6 C 13 79.551 4 C17 bmse000232 1 43 1 1 1 C6 C 13 75.583 4 C17 bmse000232 1 44 1 1 1 C6 C 13 74.206 4 C17 bmse000232 1 45 1 1 1 C6 C 13 72.045 4 C17 bmse000232 1 46 1 1 1 C12 C 13 102.510 4 C18 bmse000232 1 47 1 1 1 C12 C 13 79.551 4 C18 bmse000232 1 48 1 1 1 C12 C 13 75.583 4 C18 bmse000232 1 49 1 1 1 C12 C 13 74.206 4 C18 bmse000232 1 50 1 1 1 C12 C 13 72.045 4 C18 bmse000232 1 51 1 1 1 C19 C 13 102.510 4 C20 bmse000232 1 52 1 1 1 C19 C 13 79.551 4 C20 bmse000232 1 53 1 1 1 C19 C 13 75.583 4 C20 bmse000232 1 54 1 1 1 C19 C 13 74.206 4 C20 bmse000232 1 55 1 1 1 C19 C 13 72.045 4 C20 bmse000232 1 56 1 1 1 C16 C 13 102.510 4 C22 bmse000232 1 57 1 1 1 C16 C 13 79.551 4 C22 bmse000232 1 58 1 1 1 C16 C 13 75.583 4 C22 bmse000232 1 59 1 1 1 C16 C 13 74.206 4 C22 bmse000232 1 60 1 1 1 C16 C 13 72.045 4 C22 bmse000232 1 61 1 1 1 C10 C 13 102.510 4 C23 bmse000232 1 62 1 1 1 C10 C 13 79.551 4 C23 bmse000232 1 63 1 1 1 C10 C 13 75.583 4 C23 bmse000232 1 64 1 1 1 C10 C 13 74.206 4 C23 bmse000232 1 65 1 1 1 C10 C 13 72.045 4 C23 bmse000232 1 66 1 1 1 C7 C 13 102.510 4 C26 bmse000232 1 67 1 1 1 C7 C 13 79.551 4 C26 bmse000232 1 68 1 1 1 C7 C 13 75.583 4 C26 bmse000232 1 69 1 1 1 C7 C 13 74.206 4 C26 bmse000232 1 70 1 1 1 C7 C 13 72.045 4 C26 bmse000232 1 71 1 1 1 C13 C 13 102.510 4 C27 bmse000232 1 72 1 1 1 C13 C 13 79.551 4 C27 bmse000232 1 73 1 1 1 C13 C 13 75.583 4 C27 bmse000232 1 74 1 1 1 C13 C 13 74.206 4 C27 bmse000232 1 75 1 1 1 C13 C 13 72.045 4 C27 bmse000232 1 76 1 1 1 C5 C 13 102.510 4 C28 bmse000232 1 77 1 1 1 C5 C 13 79.551 4 C28 bmse000232 1 78 1 1 1 C5 C 13 75.583 4 C28 bmse000232 1 79 1 1 1 C5 C 13 74.206 4 C28 bmse000232 1 80 1 1 1 C5 C 13 72.045 4 C28 bmse000232 1 81 1 1 1 C11 C 13 102.510 4 C29 bmse000232 1 82 1 1 1 C11 C 13 79.551 4 C29 bmse000232 1 83 1 1 1 C11 C 13 75.583 4 C29 bmse000232 1 84 1 1 1 C11 C 13 74.206 4 C29 bmse000232 1 85 1 1 1 C11 C 13 72.045 4 C29 bmse000232 1 86 1 1 1 C15 C 13 102.510 4 C35 bmse000232 1 87 1 1 1 C15 C 13 79.551 4 C35 bmse000232 1 88 1 1 1 C15 C 13 75.583 4 C35 bmse000232 1 89 1 1 1 C15 C 13 74.206 4 C35 bmse000232 1 90 1 1 1 C15 C 13 72.045 4 C35 bmse000232 1 91 1 1 1 C9 C 13 102.510 4 C37 bmse000232 1 92 1 1 1 C9 C 13 79.551 4 C37 bmse000232 1 93 1 1 1 C9 C 13 75.583 4 C37 bmse000232 1 94 1 1 1 C9 C 13 74.206 4 C37 bmse000232 1 95 1 1 1 C9 C 13 72.045 4 C37 bmse000232 1 96 1 1 1 C21 C 13 102.510 4 C40 bmse000232 1 97 1 1 1 C21 C 13 79.551 4 C40 bmse000232 1 98 1 1 1 C21 C 13 75.583 4 C40 bmse000232 1 99 1 1 1 C21 C 13 74.206 4 C40 bmse000232 1 100 1 1 1 C21 C 13 72.045 4 C40 bmse000232 1 101 1 1 1 H69 H 1 5.387 4 H46 bmse000232 1 102 1 1 1 H57 H 1 5.387 4 H47 bmse000232 1 103 1 1 1 H63 H 1 5.387 4 H48 bmse000232 1 104 1 1 1 H52 H 1 3.832 4 H49 bmse000232 1 105 1 1 1 H53 H 1 3.832 4 H50 bmse000232 1 106 1 1 1 H72 H 1 5.387 4 H51 bmse000232 1 107 1 1 1 H67 H 1 5.387 4 H52 bmse000232 1 108 1 1 1 H73 H 1 5.387 4 H54 bmse000232 1 109 1 1 1 H66 H 1 5.387 4 H55 bmse000232 1 110 1 1 1 H71 H 1 5.387 4 H57 bmse000232 1 111 1 1 1 H55 H 1 5.387 4 H58 bmse000232 1 112 1 1 1 H61 H 1 5.387 4 H59 bmse000232 1 113 1 1 1 H85 H 1 5.387 4 H60 bmse000232 1 114 1 1 1 H68 H 1 5.387 4 H61 bmse000232 1 115 1 1 1 H65 H 1 5.387 4 H62 bmse000232 1 116 1 1 1 H59 H 1 5.387 4 H63 bmse000232 1 117 1 1 1 H48 H 1 3.832 4 H64 bmse000232 1 118 1 1 1 H49 H 1 3.832 4 H65 bmse000232 1 119 1 1 1 H56 H 1 5.387 4 H67 bmse000232 1 120 1 1 1 H62 H 1 5.387 4 H68 bmse000232 1 121 1 1 1 H54 H 1 5.387 4 H69 bmse000232 1 122 1 1 1 H60 H 1 5.387 4 H70 bmse000232 1 123 1 1 1 H50 H 1 3.832 4 H74 bmse000232 1 124 1 1 1 H51 H 1 3.832 4 H75 bmse000232 1 125 1 1 1 H64 H 1 5.387 4 H76 bmse000232 1 126 1 1 1 H58 H 1 3.832 4 H78 bmse000232 1 127 1 1 1 H46 H 1 3.832 4 H79 bmse000232 1 128 1 1 1 H47 H 1 3.832 4 H80 bmse000232 1 129 1 1 1 H70 H 1 3.832 4 H82 bmse000232 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 bmse000232 _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 bmse000232 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 2 $software_2 bmse000232 1 3 $software_3 bmse000232 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000232 1 2 bmse000232 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000232 1 2 7 0.5 integration bmse000232 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 5.387 s bmse000232 1 2 1 3.832 m bmse000232 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.387 1 1 1 1 H69 bmse000232 1 1 1 5.387 1 1 1 1 H57 bmse000232 1 1 1 5.387 1 1 1 1 H63 bmse000232 1 1 1 5.387 1 1 1 1 H72 bmse000232 1 1 1 5.387 1 1 1 1 H67 bmse000232 1 1 1 5.387 1 1 1 1 H73 bmse000232 1 1 1 5.387 1 1 1 1 H66 bmse000232 1 1 1 5.387 1 1 1 1 H71 bmse000232 1 1 1 5.387 1 1 1 1 H55 bmse000232 1 1 1 5.387 1 1 1 1 H61 bmse000232 1 1 1 5.387 1 1 1 1 H68 bmse000232 1 1 1 5.387 1 1 1 1 H65 bmse000232 1 1 1 5.387 1 1 1 1 H59 bmse000232 1 1 1 5.387 1 1 1 1 H56 bmse000232 1 1 1 5.387 1 1 1 1 H62 bmse000232 1 1 1 5.387 1 1 1 1 H54 bmse000232 1 1 1 5.387 1 1 1 1 H60 bmse000232 1 1 1 5.387 1 1 1 1 H64 bmse000232 1 1 1 5.387 1 1 1 1 H58 bmse000232 1 1 1 5.387 1 1 1 1 H70 bmse000232 1 2 1 3.832 1 1 1 1 H52 bmse000232 1 2 1 3.832 1 1 1 1 H53 bmse000232 1 2 1 3.832 1 1 1 1 H48 bmse000232 1 2 1 3.832 1 1 1 1 H49 bmse000232 1 2 1 3.832 1 1 1 1 H50 bmse000232 1 2 1 3.832 1 1 1 1 H51 bmse000232 1 2 1 3.832 1 1 1 1 H46 bmse000232 1 2 1 3.832 1 1 1 1 H47 bmse000232 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 bmse000232 _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 bmse000232 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 2 $software_2 bmse000232 2 3 $software_3 bmse000232 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000232 2 2 bmse000232 2 3 bmse000232 2 4 bmse000232 2 5 bmse000232 2 6 bmse000232 2 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 1 102.510 bmse000232 2 2 1 79.551 bmse000232 2 3 1 75.583 bmse000232 2 4 1 74.206 bmse000232 2 5 1 72.045 bmse000232 2 6 1 63.206 bmse000232 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.510 1 1 1 1 C20 bmse000232 2 1 1 102.510 1 1 1 1 C24 bmse000232 2 1 1 102.510 1 1 1 1 C17 bmse000232 2 1 1 102.510 1 1 1 1 C22 bmse000232 2 1 1 102.510 1 1 1 1 C6 bmse000232 2 1 1 102.510 1 1 1 1 C12 bmse000232 2 1 1 102.510 1 1 1 1 C8 bmse000232 2 1 1 102.510 1 1 1 1 C19 bmse000232 2 1 1 102.510 1 1 1 1 C16 bmse000232 2 1 1 102.510 1 1 1 1 C10 bmse000232 2 1 1 102.510 1 1 1 1 C7 bmse000232 2 1 1 102.510 1 1 1 1 C13 bmse000232 2 1 1 102.510 1 1 1 1 C5 bmse000232 2 1 1 102.510 1 1 1 1 C11 bmse000232 2 1 1 102.510 1 1 1 1 C15 bmse000232 2 1 1 102.510 1 1 1 1 C9 bmse000232 2 1 1 102.510 1 1 1 1 C14 bmse000232 2 1 1 102.510 1 1 1 1 C21 bmse000232 2 1 1 102.510 1 1 1 1 C23 bmse000232 2 1 1 102.510 1 1 1 1 C18 bmse000232 2 2 1 79.551 1 1 1 1 C20 bmse000232 2 2 1 79.551 1 1 1 1 C24 bmse000232 2 2 1 79.551 1 1 1 1 C17 bmse000232 2 2 1 79.551 1 1 1 1 C22 bmse000232 2 2 1 79.551 1 1 1 1 C6 bmse000232 2 2 1 79.551 1 1 1 1 C12 bmse000232 2 2 1 79.551 1 1 1 1 C8 bmse000232 2 2 1 79.551 1 1 1 1 C19 bmse000232 2 2 1 79.551 1 1 1 1 C16 bmse000232 2 2 1 79.551 1 1 1 1 C10 bmse000232 2 2 1 79.551 1 1 1 1 C7 bmse000232 2 2 1 79.551 1 1 1 1 C13 bmse000232 2 2 1 79.551 1 1 1 1 C5 bmse000232 2 2 1 79.551 1 1 1 1 C11 bmse000232 2 2 1 79.551 1 1 1 1 C15 bmse000232 2 2 1 79.551 1 1 1 1 C9 bmse000232 2 2 1 79.551 1 1 1 1 C14 bmse000232 2 2 1 79.551 1 1 1 1 C21 bmse000232 2 2 1 79.551 1 1 1 1 C23 bmse000232 2 2 1 79.551 1 1 1 1 C18 bmse000232 2 3 1 75.583 1 1 1 1 C20 bmse000232 2 3 1 75.583 1 1 1 1 C24 bmse000232 2 3 1 75.583 1 1 1 1 C17 bmse000232 2 3 1 75.583 1 1 1 1 C22 bmse000232 2 3 1 75.583 1 1 1 1 C6 bmse000232 2 3 1 75.583 1 1 1 1 C12 bmse000232 2 3 1 75.583 1 1 1 1 C8 bmse000232 2 3 1 75.583 1 1 1 1 C19 bmse000232 2 3 1 75.583 1 1 1 1 C16 bmse000232 2 3 1 75.583 1 1 1 1 C10 bmse000232 2 3 1 75.583 1 1 1 1 C7 bmse000232 2 3 1 75.583 1 1 1 1 C13 bmse000232 2 3 1 75.583 1 1 1 1 C5 bmse000232 2 3 1 75.583 1 1 1 1 C11 bmse000232 2 3 1 75.583 1 1 1 1 C15 bmse000232 2 3 1 75.583 1 1 1 1 C9 bmse000232 2 3 1 75.583 1 1 1 1 C14 bmse000232 2 3 1 75.583 1 1 1 1 C21 bmse000232 2 3 1 75.583 1 1 1 1 C23 bmse000232 2 3 1 75.583 1 1 1 1 C18 bmse000232 2 4 1 74.206 1 1 1 1 C20 bmse000232 2 4 1 74.206 1 1 1 1 C24 bmse000232 2 4 1 74.206 1 1 1 1 C17 bmse000232 2 4 1 74.206 1 1 1 1 C22 bmse000232 2 4 1 74.206 1 1 1 1 C6 bmse000232 2 4 1 74.206 1 1 1 1 C12 bmse000232 2 4 1 74.206 1 1 1 1 C8 bmse000232 2 4 1 74.206 1 1 1 1 C19 bmse000232 2 4 1 74.206 1 1 1 1 C16 bmse000232 2 4 1 74.206 1 1 1 1 C10 bmse000232 2 4 1 74.206 1 1 1 1 C7 bmse000232 2 4 1 74.206 1 1 1 1 C13 bmse000232 2 4 1 74.206 1 1 1 1 C5 bmse000232 2 4 1 74.206 1 1 1 1 C11 bmse000232 2 4 1 74.206 1 1 1 1 C15 bmse000232 2 4 1 74.206 1 1 1 1 C9 bmse000232 2 4 1 74.206 1 1 1 1 C14 bmse000232 2 4 1 74.206 1 1 1 1 C21 bmse000232 2 4 1 74.206 1 1 1 1 C23 bmse000232 2 4 1 74.206 1 1 1 1 C18 bmse000232 2 5 1 72.045 1 1 1 1 C20 bmse000232 2 5 1 72.045 1 1 1 1 C24 bmse000232 2 5 1 72.045 1 1 1 1 C17 bmse000232 2 5 1 72.045 1 1 1 1 C22 bmse000232 2 5 1 72.045 1 1 1 1 C6 bmse000232 2 5 1 72.045 1 1 1 1 C12 bmse000232 2 5 1 72.045 1 1 1 1 C8 bmse000232 2 5 1 72.045 1 1 1 1 C19 bmse000232 2 5 1 72.045 1 1 1 1 C16 bmse000232 2 5 1 72.045 1 1 1 1 C10 bmse000232 2 5 1 72.045 1 1 1 1 C7 bmse000232 2 5 1 72.045 1 1 1 1 C13 bmse000232 2 5 1 72.045 1 1 1 1 C5 bmse000232 2 5 1 72.045 1 1 1 1 C11 bmse000232 2 5 1 72.045 1 1 1 1 C15 bmse000232 2 5 1 72.045 1 1 1 1 C9 bmse000232 2 5 1 72.045 1 1 1 1 C14 bmse000232 2 5 1 72.045 1 1 1 1 C21 bmse000232 2 5 1 72.045 1 1 1 1 C23 bmse000232 2 5 1 72.045 1 1 1 1 C18 bmse000232 2 6 1 63.206 1 1 1 1 C2 bmse000232 2 6 1 63.206 1 1 1 1 C3 bmse000232 2 6 1 63.206 1 1 1 1 C1 bmse000232 2 6 1 63.206 1 1 1 1 C4 bmse000232 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 bmse000232 _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 bmse000232 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 bmse000232 3 3 $software_3 bmse000232 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000232 3 2 bmse000232 3 3 bmse000232 3 4 bmse000232 3 5 bmse000232 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 102.491 bmse000232 3 2 1 79.672 bmse000232 3 3 1 75.433 bmse000232 3 4 1 74.411 bmse000232 3 5 1 72.013 bmse000232 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.491 1 1 1 1 C20 bmse000232 3 1 1 102.491 1 1 1 1 C24 bmse000232 3 1 1 102.491 1 1 1 1 C17 bmse000232 3 1 1 102.491 1 1 1 1 C22 bmse000232 3 1 1 102.491 1 1 1 1 C6 bmse000232 3 1 1 102.491 1 1 1 1 C12 bmse000232 3 1 1 102.491 1 1 1 1 C8 bmse000232 3 1 1 102.491 1 1 1 1 C19 bmse000232 3 1 1 102.491 1 1 1 1 C16 bmse000232 3 1 1 102.491 1 1 1 1 C10 bmse000232 3 1 1 102.491 1 1 1 1 C7 bmse000232 3 1 1 102.491 1 1 1 1 C13 bmse000232 3 1 1 102.491 1 1 1 1 C5 bmse000232 3 1 1 102.491 1 1 1 1 C11 bmse000232 3 1 1 102.491 1 1 1 1 C15 bmse000232 3 1 1 102.491 1 1 1 1 C9 bmse000232 3 1 1 102.491 1 1 1 1 C14 bmse000232 3 1 1 102.491 1 1 1 1 C21 bmse000232 3 1 1 102.491 1 1 1 1 C23 bmse000232 3 1 1 102.491 1 1 1 1 C18 bmse000232 3 2 1 79.672 1 1 1 1 C20 bmse000232 3 2 1 79.672 1 1 1 1 C24 bmse000232 3 2 1 79.672 1 1 1 1 C17 bmse000232 3 2 1 79.672 1 1 1 1 C22 bmse000232 3 2 1 79.672 1 1 1 1 C6 bmse000232 3 2 1 79.672 1 1 1 1 C12 bmse000232 3 2 1 79.672 1 1 1 1 C8 bmse000232 3 2 1 79.672 1 1 1 1 C19 bmse000232 3 2 1 79.672 1 1 1 1 C16 bmse000232 3 2 1 79.672 1 1 1 1 C10 bmse000232 3 2 1 79.672 1 1 1 1 C7 bmse000232 3 2 1 79.672 1 1 1 1 C13 bmse000232 3 2 1 79.672 1 1 1 1 C5 bmse000232 3 2 1 79.672 1 1 1 1 C11 bmse000232 3 2 1 79.672 1 1 1 1 C15 bmse000232 3 2 1 79.672 1 1 1 1 C9 bmse000232 3 2 1 79.672 1 1 1 1 C14 bmse000232 3 2 1 79.672 1 1 1 1 C21 bmse000232 3 2 1 79.672 1 1 1 1 C23 bmse000232 3 2 1 79.672 1 1 1 1 C18 bmse000232 3 3 1 75.433 1 1 1 1 C20 bmse000232 3 3 1 75.433 1 1 1 1 C24 bmse000232 3 3 1 75.433 1 1 1 1 C17 bmse000232 3 3 1 75.433 1 1 1 1 C22 bmse000232 3 3 1 75.433 1 1 1 1 C6 bmse000232 3 3 1 75.433 1 1 1 1 C12 bmse000232 3 3 1 75.433 1 1 1 1 C8 bmse000232 3 3 1 75.433 1 1 1 1 C19 bmse000232 3 3 1 75.433 1 1 1 1 C16 bmse000232 3 3 1 75.433 1 1 1 1 C10 bmse000232 3 3 1 75.433 1 1 1 1 C7 bmse000232 3 3 1 75.433 1 1 1 1 C13 bmse000232 3 3 1 75.433 1 1 1 1 C5 bmse000232 3 3 1 75.433 1 1 1 1 C11 bmse000232 3 3 1 75.433 1 1 1 1 C15 bmse000232 3 3 1 75.433 1 1 1 1 C9 bmse000232 3 3 1 75.433 1 1 1 1 C14 bmse000232 3 3 1 75.433 1 1 1 1 C21 bmse000232 3 3 1 75.433 1 1 1 1 C23 bmse000232 3 3 1 75.433 1 1 1 1 C18 bmse000232 3 4 1 74.411 1 1 1 1 C20 bmse000232 3 4 1 74.411 1 1 1 1 C24 bmse000232 3 4 1 74.411 1 1 1 1 C17 bmse000232 3 4 1 74.411 1 1 1 1 C22 bmse000232 3 4 1 74.411 1 1 1 1 C6 bmse000232 3 4 1 74.411 1 1 1 1 C12 bmse000232 3 4 1 74.411 1 1 1 1 C8 bmse000232 3 4 1 74.411 1 1 1 1 C19 bmse000232 3 4 1 74.411 1 1 1 1 C16 bmse000232 3 4 1 74.411 1 1 1 1 C10 bmse000232 3 4 1 74.411 1 1 1 1 C7 bmse000232 3 4 1 74.411 1 1 1 1 C13 bmse000232 3 4 1 74.411 1 1 1 1 C5 bmse000232 3 4 1 74.411 1 1 1 1 C11 bmse000232 3 4 1 74.411 1 1 1 1 C15 bmse000232 3 4 1 74.411 1 1 1 1 C9 bmse000232 3 4 1 74.411 1 1 1 1 C14 bmse000232 3 4 1 74.411 1 1 1 1 C21 bmse000232 3 4 1 74.411 1 1 1 1 C23 bmse000232 3 4 1 74.411 1 1 1 1 C18 bmse000232 3 5 1 72.013 1 1 1 1 C20 bmse000232 3 5 1 72.013 1 1 1 1 C24 bmse000232 3 5 1 72.013 1 1 1 1 C17 bmse000232 3 5 1 72.013 1 1 1 1 C22 bmse000232 3 5 1 72.013 1 1 1 1 C6 bmse000232 3 5 1 72.013 1 1 1 1 C12 bmse000232 3 5 1 72.013 1 1 1 1 C8 bmse000232 3 5 1 72.013 1 1 1 1 C19 bmse000232 3 5 1 72.013 1 1 1 1 C16 bmse000232 3 5 1 72.013 1 1 1 1 C10 bmse000232 3 5 1 72.013 1 1 1 1 C7 bmse000232 3 5 1 72.013 1 1 1 1 C13 bmse000232 3 5 1 72.013 1 1 1 1 C5 bmse000232 3 5 1 72.013 1 1 1 1 C11 bmse000232 3 5 1 72.013 1 1 1 1 C15 bmse000232 3 5 1 72.013 1 1 1 1 C9 bmse000232 3 5 1 72.013 1 1 1 1 C14 bmse000232 3 5 1 72.013 1 1 1 1 C21 bmse000232 3 5 1 72.013 1 1 1 1 C23 bmse000232 3 5 1 72.013 1 1 1 1 C18 bmse000232 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 bmse000232 _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 bmse000232 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 bmse000232 4 3 $software_3 bmse000232 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000232 4 2 bmse000232 4 3 bmse000232 4 4 bmse000232 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 102.514 positive bmse000232 4 2 1 75.587 positive bmse000232 4 3 1 74.477 positive bmse000232 4 4 1 63.221 negative bmse000232 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.514 1 1 1 1 C20 bmse000232 4 1 1 102.514 1 1 1 1 C24 bmse000232 4 1 1 102.514 1 1 1 1 C17 bmse000232 4 1 1 102.514 1 1 1 1 C22 bmse000232 4 1 1 102.514 1 1 1 1 C6 bmse000232 4 1 1 102.514 1 1 1 1 C12 bmse000232 4 1 1 102.514 1 1 1 1 C8 bmse000232 4 1 1 102.514 1 1 1 1 C19 bmse000232 4 1 1 102.514 1 1 1 1 C16 bmse000232 4 1 1 102.514 1 1 1 1 C10 bmse000232 4 1 1 102.514 1 1 1 1 C7 bmse000232 4 1 1 102.514 1 1 1 1 C13 bmse000232 4 1 1 102.514 1 1 1 1 C5 bmse000232 4 1 1 102.514 1 1 1 1 C11 bmse000232 4 1 1 102.514 1 1 1 1 C15 bmse000232 4 1 1 102.514 1 1 1 1 C9 bmse000232 4 1 1 102.514 1 1 1 1 C14 bmse000232 4 1 1 102.514 1 1 1 1 C21 bmse000232 4 1 1 102.514 1 1 1 1 C23 bmse000232 4 1 1 102.514 1 1 1 1 C18 bmse000232 4 2 1 75.587 1 1 1 1 C20 bmse000232 4 2 1 75.587 1 1 1 1 C24 bmse000232 4 2 1 75.587 1 1 1 1 C17 bmse000232 4 2 1 75.587 1 1 1 1 C22 bmse000232 4 2 1 75.587 1 1 1 1 C6 bmse000232 4 2 1 75.587 1 1 1 1 C12 bmse000232 4 2 1 75.587 1 1 1 1 C8 bmse000232 4 2 1 75.587 1 1 1 1 C19 bmse000232 4 2 1 75.587 1 1 1 1 C16 bmse000232 4 2 1 75.587 1 1 1 1 C10 bmse000232 4 2 1 75.587 1 1 1 1 C7 bmse000232 4 2 1 75.587 1 1 1 1 C13 bmse000232 4 2 1 75.587 1 1 1 1 C5 bmse000232 4 2 1 75.587 1 1 1 1 C11 bmse000232 4 2 1 75.587 1 1 1 1 C15 bmse000232 4 2 1 75.587 1 1 1 1 C9 bmse000232 4 2 1 75.587 1 1 1 1 C14 bmse000232 4 2 1 75.587 1 1 1 1 C21 bmse000232 4 2 1 75.587 1 1 1 1 C23 bmse000232 4 2 1 75.587 1 1 1 1 C18 bmse000232 4 3 1 74.477 1 1 1 1 C20 bmse000232 4 3 1 74.477 1 1 1 1 C24 bmse000232 4 3 1 74.477 1 1 1 1 C17 bmse000232 4 3 1 74.477 1 1 1 1 C22 bmse000232 4 3 1 74.477 1 1 1 1 C6 bmse000232 4 3 1 74.477 1 1 1 1 C12 bmse000232 4 3 1 74.477 1 1 1 1 C8 bmse000232 4 3 1 74.477 1 1 1 1 C19 bmse000232 4 3 1 74.477 1 1 1 1 C16 bmse000232 4 3 1 74.477 1 1 1 1 C10 bmse000232 4 3 1 74.477 1 1 1 1 C7 bmse000232 4 3 1 74.477 1 1 1 1 C13 bmse000232 4 3 1 74.477 1 1 1 1 C5 bmse000232 4 3 1 74.477 1 1 1 1 C11 bmse000232 4 3 1 74.477 1 1 1 1 C15 bmse000232 4 3 1 74.477 1 1 1 1 C9 bmse000232 4 3 1 74.477 1 1 1 1 C14 bmse000232 4 3 1 74.477 1 1 1 1 C21 bmse000232 4 3 1 74.477 1 1 1 1 C23 bmse000232 4 3 1 74.477 1 1 1 1 C18 bmse000232 4 4 1 63.221 1 1 1 1 C2 bmse000232 4 4 1 63.221 1 1 1 1 C3 bmse000232 4 4 1 63.221 1 1 1 1 C1 bmse000232 4 4 1 63.221 1 1 1 1 C4 bmse000232 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000232 _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 bmse000232 5 2 C 13 'Full C' 6641.2086999834 bmse000232 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 bmse000232 5 3 $software_3 bmse000232 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000232 5 2 bmse000232 5 3 bmse000232 5 4 bmse000232 5 5 bmse000232 5 6 bmse000232 5 7 bmse000232 5 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 5.385 1JCH bmse000232 5 1 2 102.482 1JCH bmse000232 5 2 1 3.950 1JCH bmse000232 5 2 2 76.039 1JCH bmse000232 5 3 1 3.688 1JCH bmse000232 5 3 2 75.522 1JCH bmse000232 5 4 1 3.601 1JCH bmse000232 5 4 2 74.347 1JCH bmse000232 5 5 1 3.810 1JCH bmse000232 5 5 2 73.916 1JCH bmse000232 5 6 1 3.407 1JCH bmse000232 5 6 2 72.038 1JCH bmse000232 5 7 1 3.804 1JCH bmse000232 5 7 2 63.227 1JCH bmse000232 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.385 1 1 1 1 H69 bmse000232 5 1 1 5.385 1 1 1 1 H57 bmse000232 5 1 1 5.385 1 1 1 1 H63 bmse000232 5 1 1 5.385 1 1 1 1 H72 bmse000232 5 1 1 5.385 1 1 1 1 H67 bmse000232 5 1 1 5.385 1 1 1 1 H73 bmse000232 5 1 1 5.385 1 1 1 1 H66 bmse000232 5 1 1 5.385 1 1 1 1 H71 bmse000232 5 1 1 5.385 1 1 1 1 H55 bmse000232 5 1 1 5.385 1 1 1 1 H61 bmse000232 5 1 1 5.385 1 1 1 1 H68 bmse000232 5 1 1 5.385 1 1 1 1 H65 bmse000232 5 1 1 5.385 1 1 1 1 H59 bmse000232 5 1 1 5.385 1 1 1 1 H56 bmse000232 5 1 1 5.385 1 1 1 1 H62 bmse000232 5 1 1 5.385 1 1 1 1 H54 bmse000232 5 1 1 5.385 1 1 1 1 H60 bmse000232 5 1 1 5.385 1 1 1 1 H64 bmse000232 5 1 1 5.385 1 1 1 1 H58 bmse000232 5 1 1 5.385 1 1 1 1 H70 bmse000232 5 1 2 102.482 1 1 1 1 C20 bmse000232 5 1 2 102.482 1 1 1 1 C24 bmse000232 5 1 2 102.482 1 1 1 1 C17 bmse000232 5 1 2 102.482 1 1 1 1 C22 bmse000232 5 1 2 102.482 1 1 1 1 C6 bmse000232 5 1 2 102.482 1 1 1 1 C12 bmse000232 5 1 2 102.482 1 1 1 1 C8 bmse000232 5 1 2 102.482 1 1 1 1 C19 bmse000232 5 1 2 102.482 1 1 1 1 C16 bmse000232 5 1 2 102.482 1 1 1 1 C10 bmse000232 5 1 2 102.482 1 1 1 1 C7 bmse000232 5 1 2 102.482 1 1 1 1 C13 bmse000232 5 1 2 102.482 1 1 1 1 C5 bmse000232 5 1 2 102.482 1 1 1 1 C11 bmse000232 5 1 2 102.482 1 1 1 1 C15 bmse000232 5 1 2 102.482 1 1 1 1 C9 bmse000232 5 1 2 102.482 1 1 1 1 C14 bmse000232 5 1 2 102.482 1 1 1 1 C21 bmse000232 5 1 2 102.482 1 1 1 1 C23 bmse000232 5 1 2 102.482 1 1 1 1 C18 bmse000232 5 2 1 3.950 1 1 1 1 H69 bmse000232 5 2 1 3.950 1 1 1 1 H57 bmse000232 5 2 1 3.950 1 1 1 1 H63 bmse000232 5 2 1 3.950 1 1 1 1 H72 bmse000232 5 2 1 3.950 1 1 1 1 H67 bmse000232 5 2 1 3.950 1 1 1 1 H73 bmse000232 5 2 1 3.950 1 1 1 1 H66 bmse000232 5 2 1 3.950 1 1 1 1 H71 bmse000232 5 2 1 3.950 1 1 1 1 H55 bmse000232 5 2 1 3.950 1 1 1 1 H61 bmse000232 5 2 1 3.950 1 1 1 1 H68 bmse000232 5 2 1 3.950 1 1 1 1 H65 bmse000232 5 2 1 3.950 1 1 1 1 H59 bmse000232 5 2 1 3.950 1 1 1 1 H56 bmse000232 5 2 1 3.950 1 1 1 1 H62 bmse000232 5 2 1 3.950 1 1 1 1 H54 bmse000232 5 2 1 3.950 1 1 1 1 H60 bmse000232 5 2 1 3.950 1 1 1 1 H64 bmse000232 5 2 1 3.950 1 1 1 1 H58 bmse000232 5 2 1 3.950 1 1 1 1 H70 bmse000232 5 2 2 76.039 1 1 1 1 C20 bmse000232 5 2 2 76.039 1 1 1 1 C24 bmse000232 5 2 2 76.039 1 1 1 1 C17 bmse000232 5 2 2 76.039 1 1 1 1 C22 bmse000232 5 2 2 76.039 1 1 1 1 C6 bmse000232 5 2 2 76.039 1 1 1 1 C12 bmse000232 5 2 2 76.039 1 1 1 1 C8 bmse000232 5 2 2 76.039 1 1 1 1 C19 bmse000232 5 2 2 76.039 1 1 1 1 C16 bmse000232 5 2 2 76.039 1 1 1 1 C10 bmse000232 5 2 2 76.039 1 1 1 1 C7 bmse000232 5 2 2 76.039 1 1 1 1 C13 bmse000232 5 2 2 76.039 1 1 1 1 C5 bmse000232 5 2 2 76.039 1 1 1 1 C11 bmse000232 5 2 2 76.039 1 1 1 1 C15 bmse000232 5 2 2 76.039 1 1 1 1 C9 bmse000232 5 2 2 76.039 1 1 1 1 C14 bmse000232 5 2 2 76.039 1 1 1 1 C21 bmse000232 5 2 2 76.039 1 1 1 1 C23 bmse000232 5 2 2 76.039 1 1 1 1 C18 bmse000232 5 3 1 3.688 1 1 1 1 H69 bmse000232 5 3 1 3.688 1 1 1 1 H57 bmse000232 5 3 1 3.688 1 1 1 1 H63 bmse000232 5 3 1 3.688 1 1 1 1 H72 bmse000232 5 3 1 3.688 1 1 1 1 H67 bmse000232 5 3 1 3.688 1 1 1 1 H73 bmse000232 5 3 1 3.688 1 1 1 1 H66 bmse000232 5 3 1 3.688 1 1 1 1 H71 bmse000232 5 3 1 3.688 1 1 1 1 H55 bmse000232 5 3 1 3.688 1 1 1 1 H61 bmse000232 5 3 1 3.688 1 1 1 1 H68 bmse000232 5 3 1 3.688 1 1 1 1 H65 bmse000232 5 3 1 3.688 1 1 1 1 H59 bmse000232 5 3 1 3.688 1 1 1 1 H56 bmse000232 5 3 1 3.688 1 1 1 1 H62 bmse000232 5 3 1 3.688 1 1 1 1 H54 bmse000232 5 3 1 3.688 1 1 1 1 H60 bmse000232 5 3 1 3.688 1 1 1 1 H64 bmse000232 5 3 1 3.688 1 1 1 1 H58 bmse000232 5 3 1 3.688 1 1 1 1 H70 bmse000232 5 3 2 75.522 1 1 1 1 C20 bmse000232 5 3 2 75.522 1 1 1 1 C24 bmse000232 5 3 2 75.522 1 1 1 1 C17 bmse000232 5 3 2 75.522 1 1 1 1 C22 bmse000232 5 3 2 75.522 1 1 1 1 C6 bmse000232 5 3 2 75.522 1 1 1 1 C12 bmse000232 5 3 2 75.522 1 1 1 1 C8 bmse000232 5 3 2 75.522 1 1 1 1 C19 bmse000232 5 3 2 75.522 1 1 1 1 C16 bmse000232 5 3 2 75.522 1 1 1 1 C10 bmse000232 5 3 2 75.522 1 1 1 1 C7 bmse000232 5 3 2 75.522 1 1 1 1 C13 bmse000232 5 3 2 75.522 1 1 1 1 C5 bmse000232 5 3 2 75.522 1 1 1 1 C11 bmse000232 5 3 2 75.522 1 1 1 1 C15 bmse000232 5 3 2 75.522 1 1 1 1 C9 bmse000232 5 3 2 75.522 1 1 1 1 C14 bmse000232 5 3 2 75.522 1 1 1 1 C21 bmse000232 5 3 2 75.522 1 1 1 1 C23 bmse000232 5 3 2 75.522 1 1 1 1 C18 bmse000232 5 4 1 3.601 1 1 1 1 H69 bmse000232 5 4 1 3.601 1 1 1 1 H57 bmse000232 5 4 1 3.601 1 1 1 1 H63 bmse000232 5 4 1 3.601 1 1 1 1 H72 bmse000232 5 4 1 3.601 1 1 1 1 H67 bmse000232 5 4 1 3.601 1 1 1 1 H73 bmse000232 5 4 1 3.601 1 1 1 1 H66 bmse000232 5 4 1 3.601 1 1 1 1 H71 bmse000232 5 4 1 3.601 1 1 1 1 H55 bmse000232 5 4 1 3.601 1 1 1 1 H61 bmse000232 5 4 1 3.601 1 1 1 1 H68 bmse000232 5 4 1 3.601 1 1 1 1 H65 bmse000232 5 4 1 3.601 1 1 1 1 H59 bmse000232 5 4 1 3.601 1 1 1 1 H56 bmse000232 5 4 1 3.601 1 1 1 1 H62 bmse000232 5 4 1 3.601 1 1 1 1 H54 bmse000232 5 4 1 3.601 1 1 1 1 H60 bmse000232 5 4 1 3.601 1 1 1 1 H64 bmse000232 5 4 1 3.601 1 1 1 1 H58 bmse000232 5 4 1 3.601 1 1 1 1 H70 bmse000232 5 4 2 74.347 1 1 1 1 C20 bmse000232 5 4 2 74.347 1 1 1 1 C24 bmse000232 5 4 2 74.347 1 1 1 1 C17 bmse000232 5 4 2 74.347 1 1 1 1 C22 bmse000232 5 4 2 74.347 1 1 1 1 C6 bmse000232 5 4 2 74.347 1 1 1 1 C12 bmse000232 5 4 2 74.347 1 1 1 1 C8 bmse000232 5 4 2 74.347 1 1 1 1 C19 bmse000232 5 4 2 74.347 1 1 1 1 C16 bmse000232 5 4 2 74.347 1 1 1 1 C10 bmse000232 5 4 2 74.347 1 1 1 1 C7 bmse000232 5 4 2 74.347 1 1 1 1 C13 bmse000232 5 4 2 74.347 1 1 1 1 C5 bmse000232 5 4 2 74.347 1 1 1 1 C11 bmse000232 5 4 2 74.347 1 1 1 1 C15 bmse000232 5 4 2 74.347 1 1 1 1 C9 bmse000232 5 4 2 74.347 1 1 1 1 C14 bmse000232 5 4 2 74.347 1 1 1 1 C21 bmse000232 5 4 2 74.347 1 1 1 1 C23 bmse000232 5 4 2 74.347 1 1 1 1 C18 bmse000232 5 5 1 3.810 1 1 1 1 H69 bmse000232 5 5 1 3.810 1 1 1 1 H57 bmse000232 5 5 1 3.810 1 1 1 1 H63 bmse000232 5 5 1 3.810 1 1 1 1 H72 bmse000232 5 5 1 3.810 1 1 1 1 H67 bmse000232 5 5 1 3.810 1 1 1 1 H73 bmse000232 5 5 1 3.810 1 1 1 1 H66 bmse000232 5 5 1 3.810 1 1 1 1 H71 bmse000232 5 5 1 3.810 1 1 1 1 H55 bmse000232 5 5 1 3.810 1 1 1 1 H61 bmse000232 5 5 1 3.810 1 1 1 1 H68 bmse000232 5 5 1 3.810 1 1 1 1 H65 bmse000232 5 5 1 3.810 1 1 1 1 H59 bmse000232 5 5 1 3.810 1 1 1 1 H56 bmse000232 5 5 1 3.810 1 1 1 1 H62 bmse000232 5 5 1 3.810 1 1 1 1 H54 bmse000232 5 5 1 3.810 1 1 1 1 H60 bmse000232 5 5 1 3.810 1 1 1 1 H64 bmse000232 5 5 1 3.810 1 1 1 1 H58 bmse000232 5 5 1 3.810 1 1 1 1 H70 bmse000232 5 5 2 73.916 1 1 1 1 C20 bmse000232 5 5 2 73.916 1 1 1 1 C24 bmse000232 5 5 2 73.916 1 1 1 1 C17 bmse000232 5 5 2 73.916 1 1 1 1 C22 bmse000232 5 5 2 73.916 1 1 1 1 C6 bmse000232 5 5 2 73.916 1 1 1 1 C12 bmse000232 5 5 2 73.916 1 1 1 1 C8 bmse000232 5 5 2 73.916 1 1 1 1 C19 bmse000232 5 5 2 73.916 1 1 1 1 C16 bmse000232 5 5 2 73.916 1 1 1 1 C10 bmse000232 5 5 2 73.916 1 1 1 1 C7 bmse000232 5 5 2 73.916 1 1 1 1 C13 bmse000232 5 5 2 73.916 1 1 1 1 C5 bmse000232 5 5 2 73.916 1 1 1 1 C11 bmse000232 5 5 2 73.916 1 1 1 1 C15 bmse000232 5 5 2 73.916 1 1 1 1 C9 bmse000232 5 5 2 73.916 1 1 1 1 C14 bmse000232 5 5 2 73.916 1 1 1 1 C21 bmse000232 5 5 2 73.916 1 1 1 1 C23 bmse000232 5 5 2 73.916 1 1 1 1 C18 bmse000232 5 6 1 3.407 1 1 1 1 H69 bmse000232 5 6 1 3.407 1 1 1 1 H57 bmse000232 5 6 1 3.407 1 1 1 1 H63 bmse000232 5 6 1 3.407 1 1 1 1 H72 bmse000232 5 6 1 3.407 1 1 1 1 H67 bmse000232 5 6 1 3.407 1 1 1 1 H73 bmse000232 5 6 1 3.407 1 1 1 1 H66 bmse000232 5 6 1 3.407 1 1 1 1 H71 bmse000232 5 6 1 3.407 1 1 1 1 H55 bmse000232 5 6 1 3.407 1 1 1 1 H61 bmse000232 5 6 1 3.407 1 1 1 1 H68 bmse000232 5 6 1 3.407 1 1 1 1 H65 bmse000232 5 6 1 3.407 1 1 1 1 H59 bmse000232 5 6 1 3.407 1 1 1 1 H56 bmse000232 5 6 1 3.407 1 1 1 1 H62 bmse000232 5 6 1 3.407 1 1 1 1 H54 bmse000232 5 6 1 3.407 1 1 1 1 H60 bmse000232 5 6 1 3.407 1 1 1 1 H64 bmse000232 5 6 1 3.407 1 1 1 1 H58 bmse000232 5 6 1 3.407 1 1 1 1 H70 bmse000232 5 6 2 72.038 1 1 1 1 C20 bmse000232 5 6 2 72.038 1 1 1 1 C24 bmse000232 5 6 2 72.038 1 1 1 1 C17 bmse000232 5 6 2 72.038 1 1 1 1 C22 bmse000232 5 6 2 72.038 1 1 1 1 C6 bmse000232 5 6 2 72.038 1 1 1 1 C12 bmse000232 5 6 2 72.038 1 1 1 1 C8 bmse000232 5 6 2 72.038 1 1 1 1 C19 bmse000232 5 6 2 72.038 1 1 1 1 C16 bmse000232 5 6 2 72.038 1 1 1 1 C10 bmse000232 5 6 2 72.038 1 1 1 1 C7 bmse000232 5 6 2 72.038 1 1 1 1 C13 bmse000232 5 6 2 72.038 1 1 1 1 C5 bmse000232 5 6 2 72.038 1 1 1 1 C11 bmse000232 5 6 2 72.038 1 1 1 1 C15 bmse000232 5 6 2 72.038 1 1 1 1 C9 bmse000232 5 6 2 72.038 1 1 1 1 C14 bmse000232 5 6 2 72.038 1 1 1 1 C21 bmse000232 5 6 2 72.038 1 1 1 1 C23 bmse000232 5 6 2 72.038 1 1 1 1 C18 bmse000232 5 7 1 3.804 1 1 1 1 H52 bmse000232 5 7 1 3.804 1 1 1 1 H53 bmse000232 5 7 1 3.804 1 1 1 1 H48 bmse000232 5 7 1 3.804 1 1 1 1 H49 bmse000232 5 7 1 3.804 1 1 1 1 H50 bmse000232 5 7 1 3.804 1 1 1 1 H51 bmse000232 5 7 1 3.804 1 1 1 1 H46 bmse000232 5 7 1 3.804 1 1 1 1 H47 bmse000232 5 7 2 63.227 1 1 1 1 C2 bmse000232 5 7 2 63.227 1 1 1 1 C3 bmse000232 5 7 2 63.227 1 1 1 1 C1 bmse000232 5 7 2 63.227 1 1 1 1 C4 bmse000232 5 stop_ save_