data_bmse000232 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.Details ? _Entry.BMRB_internal_directory_name glycogen loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _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.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 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000232 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000232 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000232 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000232 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000232 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000232 8 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000232 9 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000232 10 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000232 11 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000232 12 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000232 13 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000232 14 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000232 15 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000232 16 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165042 to database loop" bmse000232 17 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000232 18 2012-11-02 2012-11-02 update BMRB "removed existing spectral peaks" bmse000232 19 2012-11-02 2012-11-02 update BMRB "Updating assignments with fixed assignment file" bmse000232 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _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_ 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.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 glycogen 1 $glycogen yes native no no . . . bmse000232 1 stop_ save_ save_glycogen _Entity.Sf_category entity _Entity.Sf_framecode glycogen _Entity.Entry_ID bmse000232 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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_ 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $glycogen . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000232 1 stop_ save_ 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.BMRB_code ? _Chem_comp.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _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 standards/glycogen/lit/3482.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/glycogen/lit/3482.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 6.0010 1.0000 bmse000232 1 C2 C ? ? ? ? 6.8671 0.5000 bmse000232 1 O3 O ? ? ? ? 6.0010 2.0000 bmse000232 1 C4 C ? ? ? ? 5.1350 0.5000 bmse000232 1 O5 O ? ? ? ? 6.8671 -0.5000 bmse000232 1 C6 C ? ? ? ? 7.7331 1.0000 bmse000232 1 C7 C ? ? ? ? 5.1350 2.5000 bmse000232 1 C8 C ? ? ? ? 5.1350 -0.5000 bmse000232 1 O9 O ? ? ? ? 4.2690 1.0000 bmse000232 1 C10 C ? ? ? ? 6.0010 -1.0000 bmse000232 1 O11 O ? ? ? ? 8.5991 0.5000 bmse000232 1 O12 O ? ? ? ? 4.2690 2.0000 bmse000232 1 C13 C ? ? ? ? 5.1350 3.5000 bmse000232 1 O14 O ? ? ? ? 4.2690 -1.0000 bmse000232 1 O15 O ? ? ? ? 6.0010 -2.0000 bmse000232 1 C16 C ? ? ? ? 9.4651 1.0000 bmse000232 1 C17 C ? ? ? ? 3.4030 2.5000 bmse000232 1 C18 C ? ? ? ? 4.2690 4.0000 bmse000232 1 O19 O ? ? ? ? 6.0010 4.0000 bmse000232 1 C20 C ? ? ? ? 6.8671 -2.5000 bmse000232 1 O21 O ? ? ? ? 9.4651 2.0000 bmse000232 1 C22 C ? ? ? ? 10.3312 0.5000 bmse000232 1 C23 C ? ? ? ? 3.4030 3.5000 bmse000232 1 C24 C ? ? ? ? 2.5369 2.0000 bmse000232 1 O25 O ? ? ? ? 4.2690 5.0000 bmse000232 1 C26 C ? ? ? ? 7.7331 -2.0000 bmse000232 1 C27 C ? ? ? ? 6.8671 -3.5000 bmse000232 1 C28 C ? ? ? ? 10.3312 2.5000 bmse000232 1 C29 C ? ? ? ? 11.1972 1.0000 bmse000232 1 O30 O ? ? ? ? 10.3312 -0.5000 bmse000232 1 O31 O ? ? ? ? 2.5369 4.0000 bmse000232 1 O32 O ? ? ? ? 2.5369 1.0000 bmse000232 1 O33 O ? ? ? ? 8.5991 -2.5000 bmse000232 1 C34 C ? ? ? ? 7.7331 -1.0000 bmse000232 1 C35 C ? ? ? ? 7.7331 -4.0000 bmse000232 1 O36 O ? ? ? ? 6.0010 -4.0000 bmse000232 1 C37 C ? ? ? ? 11.1972 2.0000 bmse000232 1 C38 C ? ? ? ? 10.3312 3.5000 bmse000232 1 O39 O ? ? ? ? 12.0632 0.5000 bmse000232 1 C40 C ? ? ? ? 8.5991 -3.5000 bmse000232 1 O41 O ? ? ? ? 8.5991 -0.5000 bmse000232 1 O42 O ? ? ? ? 7.7331 -5.0000 bmse000232 1 O43 O ? ? ? ? 12.0632 2.5000 bmse000232 1 O44 O ? ? ? ? 11.1972 4.0000 bmse000232 1 O45 O ? ? ? ? 9.4651 -4.0000 bmse000232 1 H46 H ? ? ? ? 6.5380 1.3100 bmse000232 1 H47 H ? ? ? ? 7.4040 0.1900 bmse000232 1 H48 H ? ? ? ? 5.1350 1.1200 bmse000232 1 H49 H ? ? ? ? 8.1316 1.4749 bmse000232 1 H50 H ? ? ? ? 7.3346 1.4749 bmse000232 1 H51 H ? ? ? ? 5.6719 2.8100 bmse000232 1 H52 H ? ? ? ? 5.1350 -1.1200 bmse000232 1 H53 H ? ? ? ? 3.7321 0.6900 bmse000232 1 H54 H ? ? ? ? 5.4641 -1.3100 bmse000232 1 H55 H ? ? ? ? 5.1350 4.1200 bmse000232 1 H56 H ? ? ? ? 4.2690 -1.6200 bmse000232 1 H57 H ? ? ? ? 9.4651 0.3800 bmse000232 1 H58 H ? ? ? ? 3.4030 1.8800 bmse000232 1 H59 H ? ? ? ? 4.8059 4.3100 bmse000232 1 H60 H ? ? ? ? 6.0010 4.6200 bmse000232 1 H61 H ? ? ? ? 6.3301 -2.8100 bmse000232 1 H62 H ? ? ? ? 10.8681 0.1900 bmse000232 1 H63 H ? ? ? ? 3.4030 4.1200 bmse000232 1 H64 H ? ? ? ? 2.3249 2.5826 bmse000232 1 H65 H ? ? ? ? 1.9264 1.8923 bmse000232 1 H66 H ? ? ? ? 3.7321 5.3100 bmse000232 1 H67 H ? ? ? ? 8.2700 -1.6900 bmse000232 1 H68 H ? ? ? ? 6.3301 -3.1900 bmse000232 1 H69 H ? ? ? ? 9.7942 2.8100 bmse000232 1 H70 H ? ? ? ? 11.1972 0.3800 bmse000232 1 H71 H ? ? ? ? 10.8681 -0.8100 bmse000232 1 H72 H ? ? ? ? 2.0000 3.6900 bmse000232 1 H73 H ? ? ? ? 2.0000 0.6900 bmse000232 1 H74 H ? ? ? ? 7.5210 -0.4174 bmse000232 1 H75 H ? ? ? ? 7.1225 -1.1077 bmse000232 1 H76 H ? ? ? ? 8.2700 -4.3100 bmse000232 1 H77 H ? ? ? ? 6.0010 -4.6200 bmse000232 1 H78 H ? ? ? ? 11.1972 2.6200 bmse000232 1 H79 H ? ? ? ? 10.1191 4.0826 bmse000232 1 H80 H ? ? ? ? 9.7206 3.3923 bmse000232 1 H81 H ? ? ? ? 12.6002 0.8100 bmse000232 1 H82 H ? ? ? ? 8.5991 -4.1200 bmse000232 1 H83 H ? ? ? ? 9.1360 -0.8100 bmse000232 1 H84 H ? ? ? ? 8.2700 -5.3100 bmse000232 1 H85 H ? ? ? ? 12.6002 2.1900 bmse000232 1 H86 H ? ? ? ? 11.1972 4.6200 bmse000232 1 H87 H ? ? ? ? 10.0021 -3.6900 bmse000232 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000232 1 C2 C2 BMRB bmse000232 1 O3 O3 BMRB bmse000232 1 C4 C4 BMRB bmse000232 1 O5 O5 BMRB bmse000232 1 C6 C6 BMRB bmse000232 1 C7 C7 BMRB bmse000232 1 C8 C8 BMRB bmse000232 1 O9 O9 BMRB bmse000232 1 C10 C10 BMRB bmse000232 1 O11 O11 BMRB bmse000232 1 O12 O12 BMRB bmse000232 1 C13 C13 BMRB bmse000232 1 O14 O14 BMRB bmse000232 1 O15 O15 BMRB bmse000232 1 C16 C16 BMRB bmse000232 1 C17 C17 BMRB bmse000232 1 C18 C18 BMRB bmse000232 1 O19 O19 BMRB bmse000232 1 C20 C20 BMRB bmse000232 1 O21 O21 BMRB bmse000232 1 C22 C22 BMRB bmse000232 1 C23 C23 BMRB bmse000232 1 C24 C24 BMRB bmse000232 1 O25 O25 BMRB bmse000232 1 C26 C26 BMRB bmse000232 1 C27 C27 BMRB bmse000232 1 C28 C28 BMRB bmse000232 1 C29 C29 BMRB bmse000232 1 O30 O30 BMRB bmse000232 1 O31 O31 BMRB bmse000232 1 O32 O32 BMRB bmse000232 1 O33 O33 BMRB bmse000232 1 C34 C34 BMRB bmse000232 1 C35 C35 BMRB bmse000232 1 O36 O36 BMRB bmse000232 1 C37 C37 BMRB bmse000232 1 C38 C38 BMRB bmse000232 1 O39 O39 BMRB bmse000232 1 C40 C40 BMRB bmse000232 1 O41 O41 BMRB bmse000232 1 O42 O42 BMRB bmse000232 1 O43 O43 BMRB bmse000232 1 O44 O44 BMRB bmse000232 1 O45 O45 BMRB bmse000232 1 H46 H46 BMRB bmse000232 1 H47 H47 BMRB bmse000232 1 H48 H48 BMRB bmse000232 1 H49 H49 BMRB bmse000232 1 H50 H50 BMRB bmse000232 1 H51 H51 BMRB bmse000232 1 H52 H52 BMRB bmse000232 1 H53 H53 BMRB bmse000232 1 H54 H54 BMRB bmse000232 1 H55 H55 BMRB bmse000232 1 H56 H56 BMRB bmse000232 1 H57 H57 BMRB bmse000232 1 H58 H58 BMRB bmse000232 1 H59 H59 BMRB bmse000232 1 H60 H60 BMRB bmse000232 1 H61 H61 BMRB bmse000232 1 H62 H62 BMRB bmse000232 1 H63 H63 BMRB bmse000232 1 H64 H64 BMRB bmse000232 1 H65 H65 BMRB bmse000232 1 H66 H66 BMRB bmse000232 1 H67 H67 BMRB bmse000232 1 H68 H68 BMRB bmse000232 1 H69 H69 BMRB bmse000232 1 H70 H70 BMRB bmse000232 1 H71 H71 BMRB bmse000232 1 H72 H72 BMRB bmse000232 1 H73 H73 BMRB bmse000232 1 H74 H74 BMRB bmse000232 1 H75 H75 BMRB bmse000232 1 H76 H76 BMRB bmse000232 1 H77 H77 BMRB bmse000232 1 H78 H78 BMRB bmse000232 1 H79 H79 BMRB bmse000232 1 H80 H80 BMRB bmse000232 1 H81 H81 BMRB bmse000232 1 H82 H82 BMRB bmse000232 1 H83 H83 BMRB bmse000232 1 H84 H84 BMRB bmse000232 1 H85 H85 BMRB bmse000232 1 H86 H86 BMRB bmse000232 1 H87 H87 BMRB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C2 ? bmse000232 1 2 covalent SING C1 O3 ? bmse000232 1 3 covalent SING C1 C4 ? bmse000232 1 4 covalent SING C1 H46 ? bmse000232 1 5 covalent SING C2 O5 ? bmse000232 1 6 covalent SING C2 C6 ? bmse000232 1 7 covalent SING C2 H47 ? bmse000232 1 8 covalent SING O3 C7 ? bmse000232 1 9 covalent SING C4 C8 ? bmse000232 1 10 covalent SING C4 O9 ? bmse000232 1 11 covalent SING C4 H48 ? bmse000232 1 12 covalent SING O5 C10 ? bmse000232 1 13 covalent SING C6 O11 ? bmse000232 1 14 covalent SING C6 H49 ? bmse000232 1 15 covalent SING C6 H50 ? bmse000232 1 16 covalent SING C7 O12 ? bmse000232 1 17 covalent SING C7 C13 ? bmse000232 1 18 covalent SING C7 H51 ? bmse000232 1 19 covalent SING C8 C10 ? bmse000232 1 20 covalent SING C8 O14 ? bmse000232 1 21 covalent SING C8 H52 ? bmse000232 1 22 covalent SING O9 H53 ? bmse000232 1 23 covalent SING C10 O15 ? bmse000232 1 24 covalent SING C10 H54 ? bmse000232 1 25 covalent SING C16 O11 ? bmse000232 1 26 covalent SING O12 C17 ? bmse000232 1 27 covalent SING C13 C18 ? bmse000232 1 28 covalent SING C13 O19 ? bmse000232 1 29 covalent SING C13 H55 ? bmse000232 1 30 covalent SING O14 H56 ? bmse000232 1 31 covalent SING O15 C20 ? bmse000232 1 32 covalent SING C16 O21 ? bmse000232 1 33 covalent SING C16 C22 ? bmse000232 1 34 covalent SING C16 H57 ? bmse000232 1 35 covalent SING C17 C23 ? bmse000232 1 36 covalent SING C17 C24 ? bmse000232 1 37 covalent SING C17 H58 ? bmse000232 1 38 covalent SING C18 C23 ? bmse000232 1 39 covalent SING C18 O25 ? bmse000232 1 40 covalent SING C18 H59 ? bmse000232 1 41 covalent SING O19 H60 ? bmse000232 1 42 covalent SING C20 C26 ? bmse000232 1 43 covalent SING C20 C27 ? bmse000232 1 44 covalent SING C20 H61 ? bmse000232 1 45 covalent SING O21 C28 ? bmse000232 1 46 covalent SING C22 C29 ? bmse000232 1 47 covalent SING C22 O30 ? bmse000232 1 48 covalent SING C22 H62 ? bmse000232 1 49 covalent SING C23 O31 ? bmse000232 1 50 covalent SING C23 H63 ? bmse000232 1 51 covalent SING C24 O32 ? bmse000232 1 52 covalent SING C24 H64 ? bmse000232 1 53 covalent SING C24 H65 ? bmse000232 1 54 covalent SING O25 H66 ? bmse000232 1 55 covalent SING C26 O33 ? bmse000232 1 56 covalent SING C26 C34 ? bmse000232 1 57 covalent SING C26 H67 ? bmse000232 1 58 covalent SING C27 C35 ? bmse000232 1 59 covalent SING C27 O36 ? bmse000232 1 60 covalent SING C27 H68 ? bmse000232 1 61 covalent SING C28 C37 ? bmse000232 1 62 covalent SING C28 C38 ? bmse000232 1 63 covalent SING C28 H69 ? bmse000232 1 64 covalent SING C29 C37 ? bmse000232 1 65 covalent SING C29 O39 ? bmse000232 1 66 covalent SING C29 H70 ? bmse000232 1 67 covalent SING O30 H71 ? bmse000232 1 68 covalent SING O31 H72 ? bmse000232 1 69 covalent SING O32 H73 ? bmse000232 1 70 covalent SING O33 C40 ? bmse000232 1 71 covalent SING C34 O41 ? bmse000232 1 72 covalent SING C34 H74 ? bmse000232 1 73 covalent SING C34 H75 ? bmse000232 1 74 covalent SING C35 C40 ? bmse000232 1 75 covalent SING C35 O42 ? bmse000232 1 76 covalent SING C35 H76 ? bmse000232 1 77 covalent SING O36 H77 ? bmse000232 1 78 covalent SING C37 O43 ? bmse000232 1 79 covalent SING C37 H78 ? bmse000232 1 80 covalent SING C38 O44 ? bmse000232 1 81 covalent SING C38 H79 ? bmse000232 1 82 covalent SING C38 H80 ? bmse000232 1 83 covalent SING O39 H81 ? bmse000232 1 84 covalent SING C40 O45 ? bmse000232 1 85 covalent SING C40 H82 ? bmse000232 1 86 covalent SING O41 H83 ? bmse000232 1 87 covalent SING O42 H84 ? bmse000232 1 88 covalent SING O43 H85 ? bmse000232 1 89 covalent SING O44 H86 ? bmse000232 1 90 covalent SING O45 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _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_ 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_err _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_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000232 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000232 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/glycogen/nmr/bmse000232/1H/* "Time-domain (raw spectral data)" ? bmse000232 1 1 standards/glycogen/nmr/bmse000232/peak_lists/1H.list "Peak lists" ? bmse000232 1 1 standards/glycogen/nmr/bmse000232/spectra_png/1H.png "Spectral image" ? bmse000232 1 2 standards/glycogen/nmr/bmse000232/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000232 1 2 standards/glycogen/nmr/bmse000232/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000232 1 2 standards/glycogen/nmr/bmse000232/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000232 1 3 standards/glycogen/nmr/bmse000232/13C/* "Time-domain (raw spectral data)" ? bmse000232 1 3 standards/glycogen/nmr/bmse000232/peak_lists/13C.list "Peak lists" ? bmse000232 1 3 standards/glycogen/nmr/bmse000232/spectra_png/13C.png "Spectral image" ? bmse000232 1 4 standards/glycogen/nmr/bmse000232/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000232 1 4 standards/glycogen/nmr/bmse000232/peak_lists/DEPT_90.list "Peak lists" ? bmse000232 1 4 standards/glycogen/nmr/bmse000232/spectra_png/DEPT_90.png "Spectral image" ? bmse000232 1 5 standards/glycogen/nmr/bmse000232/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000232 1 5 standards/glycogen/nmr/bmse000232/peak_lists/DEPT_135.list "Peak lists" ? bmse000232 1 5 standards/glycogen/nmr/bmse000232/spectra_png/DEPT_135.png "Spectral image" ? bmse000232 1 6 standards/glycogen/nmr/bmse000232/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000232 1 6 standards/glycogen/nmr/bmse000232/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000232 1 6 standards/glycogen/nmr/bmse000232/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000232 1 stop_ save_ 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 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _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 C1 C 13 102.510 ? ? 4 ? ? ? C1 ? bmse000232 1 2 1 1 1 C1 C 13 79.551 ? ? 4 ? ? ? C1 ? bmse000232 1 3 1 1 1 C1 C 13 75.583 ? ? 4 ? ? ? C1 ? bmse000232 1 4 1 1 1 C1 C 13 74.206 ? ? 4 ? ? ? C1 ? bmse000232 1 5 1 1 1 C1 C 13 72.045 ? ? 4 ? ? ? C1 ? bmse000232 1 6 1 1 1 C2 C 13 102.510 ? ? 4 ? ? ? C2 ? bmse000232 1 7 1 1 1 C2 C 13 79.551 ? ? 4 ? ? ? C2 ? bmse000232 1 8 1 1 1 C2 C 13 75.583 ? ? 4 ? ? ? C2 ? bmse000232 1 9 1 1 1 C2 C 13 74.206 ? ? 4 ? ? ? C2 ? bmse000232 1 10 1 1 1 C2 C 13 72.045 ? ? 4 ? ? ? C2 ? bmse000232 1 11 1 1 1 C4 C 13 102.510 ? ? 4 ? ? ? C4 ? bmse000232 1 12 1 1 1 C4 C 13 79.551 ? ? 4 ? ? ? C4 ? bmse000232 1 13 1 1 1 C4 C 13 75.583 ? ? 4 ? ? ? C4 ? bmse000232 1 14 1 1 1 C4 C 13 74.206 ? ? 4 ? ? ? C4 ? bmse000232 1 15 1 1 1 C4 C 13 72.045 ? ? 4 ? ? ? C4 ? bmse000232 1 16 1 1 1 C7 C 13 102.510 ? ? 4 ? ? ? C7 ? bmse000232 1 17 1 1 1 C7 C 13 79.551 ? ? 4 ? ? ? C7 ? bmse000232 1 18 1 1 1 C7 C 13 75.583 ? ? 4 ? ? ? C7 ? bmse000232 1 19 1 1 1 C7 C 13 74.206 ? ? 4 ? ? ? C7 ? bmse000232 1 20 1 1 1 C7 C 13 72.045 ? ? 4 ? ? ? C7 ? bmse000232 1 21 1 1 1 C8 C 13 102.510 ? ? 4 ? ? ? C8 ? bmse000232 1 22 1 1 1 C8 C 13 79.551 ? ? 4 ? ? ? C8 ? bmse000232 1 23 1 1 1 C8 C 13 75.583 ? ? 4 ? ? ? C8 ? bmse000232 1 24 1 1 1 C8 C 13 74.206 ? ? 4 ? ? ? C8 ? bmse000232 1 25 1 1 1 C8 C 13 72.045 ? ? 4 ? ? ? C8 ? bmse000232 1 26 1 1 1 C10 C 13 102.510 ? ? 4 ? ? ? C10 ? bmse000232 1 27 1 1 1 C10 C 13 79.551 ? ? 4 ? ? ? C10 ? bmse000232 1 28 1 1 1 C10 C 13 75.583 ? ? 4 ? ? ? C10 ? bmse000232 1 29 1 1 1 C10 C 13 74.206 ? ? 4 ? ? ? C10 ? bmse000232 1 30 1 1 1 C10 C 13 72.045 ? ? 4 ? ? ? C10 ? bmse000232 1 31 1 1 1 C13 C 13 102.510 ? ? 4 ? ? ? C13 ? bmse000232 1 32 1 1 1 C13 C 13 79.551 ? ? 4 ? ? ? C13 ? bmse000232 1 33 1 1 1 C13 C 13 75.583 ? ? 4 ? ? ? C13 ? bmse000232 1 34 1 1 1 C13 C 13 74.206 ? ? 4 ? ? ? C13 ? bmse000232 1 35 1 1 1 C13 C 13 72.045 ? ? 4 ? ? ? C13 ? bmse000232 1 36 1 1 1 C16 C 13 102.510 ? ? 4 ? ? ? C16 ? bmse000232 1 37 1 1 1 C16 C 13 79.551 ? ? 4 ? ? ? C16 ? bmse000232 1 38 1 1 1 C16 C 13 75.583 ? ? 4 ? ? ? C16 ? bmse000232 1 39 1 1 1 C16 C 13 74.206 ? ? 4 ? ? ? C16 ? bmse000232 1 40 1 1 1 C16 C 13 72.045 ? ? 4 ? ? ? C16 ? bmse000232 1 41 1 1 1 C17 C 13 102.510 ? ? 4 ? ? ? C17 ? bmse000232 1 42 1 1 1 C17 C 13 79.551 ? ? 4 ? ? ? C17 ? bmse000232 1 43 1 1 1 C17 C 13 75.583 ? ? 4 ? ? ? C17 ? bmse000232 1 44 1 1 1 C17 C 13 74.206 ? ? 4 ? ? ? C17 ? bmse000232 1 45 1 1 1 C17 C 13 72.045 ? ? 4 ? ? ? C17 ? bmse000232 1 46 1 1 1 C18 C 13 102.510 ? ? 4 ? ? ? C18 ? bmse000232 1 47 1 1 1 C18 C 13 79.551 ? ? 4 ? ? ? C18 ? bmse000232 1 48 1 1 1 C18 C 13 75.583 ? ? 4 ? ? ? C18 ? bmse000232 1 49 1 1 1 C18 C 13 74.206 ? ? 4 ? ? ? C18 ? bmse000232 1 50 1 1 1 C18 C 13 72.045 ? ? 4 ? ? ? C18 ? bmse000232 1 51 1 1 1 C20 C 13 102.510 ? ? 4 ? ? ? C20 ? bmse000232 1 52 1 1 1 C20 C 13 79.551 ? ? 4 ? ? ? C20 ? bmse000232 1 53 1 1 1 C20 C 13 75.583 ? ? 4 ? ? ? C20 ? bmse000232 1 54 1 1 1 C20 C 13 74.206 ? ? 4 ? ? ? C20 ? bmse000232 1 55 1 1 1 C20 C 13 72.045 ? ? 4 ? ? ? C20 ? bmse000232 1 56 1 1 1 C22 C 13 102.510 ? ? 4 ? ? ? C22 ? bmse000232 1 57 1 1 1 C22 C 13 79.551 ? ? 4 ? ? ? C22 ? bmse000232 1 58 1 1 1 C22 C 13 75.583 ? ? 4 ? ? ? C22 ? bmse000232 1 59 1 1 1 C22 C 13 74.206 ? ? 4 ? ? ? C22 ? bmse000232 1 60 1 1 1 C22 C 13 72.045 ? ? 4 ? ? ? C22 ? bmse000232 1 61 1 1 1 C23 C 13 102.510 ? ? 4 ? ? ? C23 ? bmse000232 1 62 1 1 1 C23 C 13 79.551 ? ? 4 ? ? ? C23 ? bmse000232 1 63 1 1 1 C23 C 13 75.583 ? ? 4 ? ? ? C23 ? bmse000232 1 64 1 1 1 C23 C 13 74.206 ? ? 4 ? ? ? C23 ? bmse000232 1 65 1 1 1 C23 C 13 72.045 ? ? 4 ? ? ? C23 ? bmse000232 1 66 1 1 1 C26 C 13 102.510 ? ? 4 ? ? ? C26 ? bmse000232 1 67 1 1 1 C26 C 13 79.551 ? ? 4 ? ? ? C26 ? bmse000232 1 68 1 1 1 C26 C 13 75.583 ? ? 4 ? ? ? C26 ? bmse000232 1 69 1 1 1 C26 C 13 74.206 ? ? 4 ? ? ? C26 ? bmse000232 1 70 1 1 1 C26 C 13 72.045 ? ? 4 ? ? ? C26 ? bmse000232 1 71 1 1 1 C27 C 13 102.510 ? ? 4 ? ? ? C27 ? bmse000232 1 72 1 1 1 C27 C 13 79.551 ? ? 4 ? ? ? C27 ? bmse000232 1 73 1 1 1 C27 C 13 75.583 ? ? 4 ? ? ? C27 ? bmse000232 1 74 1 1 1 C27 C 13 74.206 ? ? 4 ? ? ? C27 ? bmse000232 1 75 1 1 1 C27 C 13 72.045 ? ? 4 ? ? ? C27 ? bmse000232 1 76 1 1 1 C28 C 13 102.510 ? ? 4 ? ? ? C28 ? bmse000232 1 77 1 1 1 C28 C 13 79.551 ? ? 4 ? ? ? C28 ? bmse000232 1 78 1 1 1 C28 C 13 75.583 ? ? 4 ? ? ? C28 ? bmse000232 1 79 1 1 1 C28 C 13 74.206 ? ? 4 ? ? ? C28 ? bmse000232 1 80 1 1 1 C28 C 13 72.045 ? ? 4 ? ? ? C28 ? bmse000232 1 81 1 1 1 C29 C 13 102.510 ? ? 4 ? ? ? C29 ? bmse000232 1 82 1 1 1 C29 C 13 79.551 ? ? 4 ? ? ? C29 ? bmse000232 1 83 1 1 1 C29 C 13 75.583 ? ? 4 ? ? ? C29 ? bmse000232 1 84 1 1 1 C29 C 13 74.206 ? ? 4 ? ? ? C29 ? bmse000232 1 85 1 1 1 C29 C 13 72.045 ? ? 4 ? ? ? C29 ? bmse000232 1 86 1 1 1 C35 C 13 102.510 ? ? 4 ? ? ? C35 ? bmse000232 1 87 1 1 1 C35 C 13 79.551 ? ? 4 ? ? ? C35 ? bmse000232 1 88 1 1 1 C35 C 13 75.583 ? ? 4 ? ? ? C35 ? bmse000232 1 89 1 1 1 C35 C 13 74.206 ? ? 4 ? ? ? C35 ? bmse000232 1 90 1 1 1 C35 C 13 72.045 ? ? 4 ? ? ? C35 ? bmse000232 1 91 1 1 1 C37 C 13 102.510 ? ? 4 ? ? ? C37 ? bmse000232 1 92 1 1 1 C37 C 13 79.551 ? ? 4 ? ? ? C37 ? bmse000232 1 93 1 1 1 C37 C 13 75.583 ? ? 4 ? ? ? C37 ? bmse000232 1 94 1 1 1 C37 C 13 74.206 ? ? 4 ? ? ? C37 ? bmse000232 1 95 1 1 1 C37 C 13 72.045 ? ? 4 ? ? ? C37 ? bmse000232 1 96 1 1 1 C40 C 13 102.510 ? ? 4 ? ? ? C40 ? bmse000232 1 97 1 1 1 C40 C 13 79.551 ? ? 4 ? ? ? C40 ? bmse000232 1 98 1 1 1 C40 C 13 75.583 ? ? 4 ? ? ? C40 ? bmse000232 1 99 1 1 1 C40 C 13 74.206 ? ? 4 ? ? ? C40 ? bmse000232 1 100 1 1 1 C40 C 13 72.045 ? ? 4 ? ? ? C40 ? bmse000232 1 101 1 1 1 H46 H 1 5.387 ? ? 4 ? ? ? H46 ? bmse000232 1 102 1 1 1 H47 H 1 5.387 ? ? 4 ? ? ? H47 ? bmse000232 1 103 1 1 1 H48 H 1 5.387 ? ? 4 ? ? ? H48 ? bmse000232 1 104 1 1 1 H49 H 1 3.832 ? ? 4 ? ? ? H49 ? bmse000232 1 105 1 1 1 H50 H 1 3.832 ? ? 4 ? ? ? H50 ? bmse000232 1 106 1 1 1 H51 H 1 5.387 ? ? 4 ? ? ? H51 ? bmse000232 1 107 1 1 1 H52 H 1 5.387 ? ? 4 ? ? ? H52 ? bmse000232 1 108 1 1 1 H54 H 1 5.387 ? ? 4 ? ? ? H54 ? bmse000232 1 109 1 1 1 H55 H 1 5.387 ? ? 4 ? ? ? H55 ? bmse000232 1 110 1 1 1 H57 H 1 5.387 ? ? 4 ? ? ? H57 ? bmse000232 1 111 1 1 1 H58 H 1 5.387 ? ? 4 ? ? ? H58 ? bmse000232 1 112 1 1 1 H59 H 1 5.387 ? ? 4 ? ? ? H59 ? bmse000232 1 113 1 1 1 H60 H 1 5.387 ? ? 4 ? ? ? H60 ? bmse000232 1 114 1 1 1 H61 H 1 5.387 ? ? 4 ? ? ? H61 ? bmse000232 1 115 1 1 1 H62 H 1 5.387 ? ? 4 ? ? ? H62 ? bmse000232 1 116 1 1 1 H63 H 1 5.387 ? ? 4 ? ? ? H63 ? bmse000232 1 117 1 1 1 H64 H 1 3.832 ? ? 4 ? ? ? H64 ? bmse000232 1 118 1 1 1 H65 H 1 3.832 ? ? 4 ? ? ? H65 ? bmse000232 1 119 1 1 1 H67 H 1 5.387 ? ? 4 ? ? ? H67 ? bmse000232 1 120 1 1 1 H68 H 1 5.387 ? ? 4 ? ? ? H68 ? bmse000232 1 121 1 1 1 H69 H 1 5.387 ? ? 4 ? ? ? H69 ? bmse000232 1 122 1 1 1 H70 H 1 5.387 ? ? 4 ? ? ? H70 ? bmse000232 1 123 1 1 1 H74 H 1 3.832 ? ? 4 ? ? ? H74 ? bmse000232 1 124 1 1 1 H75 H 1 3.832 ? ? 4 ? ? ? H75 ? bmse000232 1 125 1 1 1 H76 H 1 5.387 ? ? 4 ? ? ? H76 ? bmse000232 1 126 1 1 1 H78 H 1 3.832 ? ? 4 ? ? ? H78 ? bmse000232 1 127 1 1 1 H79 H 1 3.832 ? ? 4 ? ? ? H79 ? bmse000232 1 128 1 1 1 H80 H 1 3.832 ? ? 4 ? ? ? H80 ? bmse000232 1 129 1 1 1 H82 H 1 3.832 ? ? 4 ? ? ? H82 ? bmse000232 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H46 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H47 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H48 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H51 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H52 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H54 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H55 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H57 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H58 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H59 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H61 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H62 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H63 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H67 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H68 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H69 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H70 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H76 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H78 ? bmse000232 1 1 1 ? ? 5.387 ? ? ? 1 1 1 1 H82 ? 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 H64 ? bmse000232 1 2 1 ? ? 3.832 ? ? ? 1 1 1 1 H65 ? bmse000232 1 2 1 ? ? 3.832 ? ? ? 1 1 1 1 H74 ? bmse000232 1 2 1 ? ? 3.832 ? ? ? 1 1 1 1 H75 ? bmse000232 1 2 1 ? ? 3.832 ? ? ? 1 1 1 1 H79 ? bmse000232 1 2 1 ? ? 3.832 ? ? ? 1 1 1 1 H80 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C1 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C10 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C13 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C16 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C17 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C18 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C2 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C20 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C22 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C23 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C26 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C27 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C28 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C29 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C35 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C37 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C4 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C40 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C7 ? bmse000232 2 1 1 ? ? 102.510 ? ? ? 1 1 1 1 C8 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C1 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C10 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C13 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C16 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C17 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C18 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C2 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C20 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C22 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C23 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C26 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C27 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C28 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C29 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C35 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C37 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C4 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C40 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C7 ? bmse000232 2 2 1 ? ? 79.551 ? ? ? 1 1 1 1 C8 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C1 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C10 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C13 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C16 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C17 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C18 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C2 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C20 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C22 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C23 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C26 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C27 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C28 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C29 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C35 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C37 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C4 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C40 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C7 ? bmse000232 2 3 1 ? ? 75.583 ? ? ? 1 1 1 1 C8 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C1 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C10 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C13 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C16 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C17 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C18 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C2 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C20 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C22 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C23 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C26 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C27 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C28 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C29 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C35 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C37 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C4 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C40 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C7 ? bmse000232 2 4 1 ? ? 74.206 ? ? ? 1 1 1 1 C8 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C1 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C10 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C13 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C16 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C17 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C18 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C2 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C20 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C22 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C23 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C26 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C27 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C28 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C29 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C35 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C37 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C4 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C40 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C7 ? bmse000232 2 5 1 ? ? 72.045 ? ? ? 1 1 1 1 C8 ? bmse000232 2 6 1 ? ? 63.206 ? ? ? 1 1 1 1 C24 ? bmse000232 2 6 1 ? ? 63.206 ? ? ? 1 1 1 1 C34 ? bmse000232 2 6 1 ? ? 63.206 ? ? ? 1 1 1 1 C38 ? bmse000232 2 6 1 ? ? 63.206 ? ? ? 1 1 1 1 C6 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C1 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C10 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C13 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C16 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C17 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C18 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C2 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C20 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C22 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C23 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C26 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C27 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C28 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C29 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C35 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C37 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C4 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C40 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C7 ? bmse000232 3 1 1 ? ? 102.491 ? ? ? 1 1 1 1 C8 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C1 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C10 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C13 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C16 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C17 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C18 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C2 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C20 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C22 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C23 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C26 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C27 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C28 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C29 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C35 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C37 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C4 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C40 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C7 ? bmse000232 3 2 1 ? ? 79.672 ? ? ? 1 1 1 1 C8 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C1 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C10 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C13 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C16 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C17 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C18 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C2 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C20 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C22 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C23 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C26 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C27 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C28 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C29 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C35 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C37 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C4 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C40 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C7 ? bmse000232 3 3 1 ? ? 75.433 ? ? ? 1 1 1 1 C8 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C1 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C10 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C13 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C16 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C17 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C18 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C2 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C20 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C22 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C23 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C26 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C27 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C28 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C29 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C35 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C37 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C4 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C40 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C7 ? bmse000232 3 4 1 ? ? 74.411 ? ? ? 1 1 1 1 C8 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C1 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C10 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C13 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C16 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C17 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C18 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C2 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C20 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C22 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C23 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C26 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C27 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C28 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C29 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C35 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C37 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C4 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C40 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C7 ? bmse000232 3 5 1 ? ? 72.013 ? ? ? 1 1 1 1 C8 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C1 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C10 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C13 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C16 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C17 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C18 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C2 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C20 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C22 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C23 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C26 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C27 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C28 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C29 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C35 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C37 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C4 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C40 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C7 ? bmse000232 4 1 1 ? ? 102.514 ? ? ? 1 1 1 1 C8 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C1 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C10 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C13 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C16 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C17 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C18 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C2 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C20 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C22 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C23 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C26 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C27 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C28 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C29 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C35 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C37 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C4 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C40 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C7 ? bmse000232 4 2 1 ? ? 75.587 ? ? ? 1 1 1 1 C8 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C1 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C10 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C13 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C16 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C17 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C18 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C2 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C20 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C22 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C23 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C26 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C27 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C28 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C29 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C35 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C37 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C4 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C40 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C7 ? bmse000232 4 3 1 ? ? 74.477 ? ? ? 1 1 1 1 C8 ? bmse000232 4 4 1 ? ? 63.221 ? ? ? 1 1 1 1 C24 ? bmse000232 4 4 1 ? ? 63.221 ? ? ? 1 1 1 1 C34 ? bmse000232 4 4 1 ? ? 63.221 ? ? ? 1 1 1 1 C38 ? bmse000232 4 4 1 ? ? 63.221 ? ? ? 1 1 1 1 C6 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H46 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H47 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H48 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H51 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H52 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H54 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H55 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H57 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H58 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H59 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H61 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H62 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H63 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H67 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H68 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H69 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H70 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H76 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H78 ? bmse000232 5 1 1 ? ? 5.385 ? ? ? 1 1 1 1 H82 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C1 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C10 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C13 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C16 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C17 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C18 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C2 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C20 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C22 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C23 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C26 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C27 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C28 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C29 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C35 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C37 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C4 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C40 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C7 ? bmse000232 5 1 2 ? ? 102.482 ? ? ? 1 1 1 1 C8 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H46 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H47 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H48 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H51 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H52 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H54 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H55 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H57 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H58 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H59 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H61 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H62 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H63 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H67 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H68 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H69 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H70 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H76 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H78 ? bmse000232 5 2 1 ? ? 3.950 ? ? ? 1 1 1 1 H82 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C1 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C10 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C13 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C16 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C17 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C18 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C2 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C20 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C22 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C23 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C26 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C27 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C28 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C29 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C35 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C37 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C4 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C40 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C7 ? bmse000232 5 2 2 ? ? 76.039 ? ? ? 1 1 1 1 C8 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H46 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H47 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H48 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H51 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H52 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H54 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H55 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H57 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H58 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H59 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H61 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H62 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H63 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H67 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H68 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H69 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H70 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H76 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H78 ? bmse000232 5 3 1 ? ? 3.688 ? ? ? 1 1 1 1 H82 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C1 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C10 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C13 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C16 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C17 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C18 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C2 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C20 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C22 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C23 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C26 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C27 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C28 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C29 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C35 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C37 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C4 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C40 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C7 ? bmse000232 5 3 2 ? ? 75.522 ? ? ? 1 1 1 1 C8 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H46 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H47 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H48 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H51 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H52 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H54 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H55 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H57 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H58 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H59 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H61 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H62 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H63 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H67 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H68 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H69 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H70 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H76 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H78 ? bmse000232 5 4 1 ? ? 3.601 ? ? ? 1 1 1 1 H82 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C1 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C10 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C13 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C16 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C17 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C18 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C2 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C20 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C22 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C23 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C26 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C27 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C28 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C29 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C35 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C37 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C4 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C40 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C7 ? bmse000232 5 4 2 ? ? 74.347 ? ? ? 1 1 1 1 C8 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H46 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H47 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H48 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H51 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H52 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H54 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H55 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H57 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H58 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H59 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H61 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H62 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H63 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H67 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H68 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H69 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H70 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H76 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H78 ? bmse000232 5 5 1 ? ? 3.810 ? ? ? 1 1 1 1 H82 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C1 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C10 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C13 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C16 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C17 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C18 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C2 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C20 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C22 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C23 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C26 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C27 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C28 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C29 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C35 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C37 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C4 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C40 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C7 ? bmse000232 5 5 2 ? ? 73.916 ? ? ? 1 1 1 1 C8 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H46 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H47 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H48 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H51 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H52 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H54 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H55 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H57 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H58 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H59 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H61 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H62 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H63 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H67 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H68 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H69 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H70 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H76 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H78 ? bmse000232 5 6 1 ? ? 3.407 ? ? ? 1 1 1 1 H82 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C1 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C10 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C13 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C16 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C17 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C18 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C2 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C20 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C22 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C23 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C26 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C27 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C28 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C29 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C35 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C37 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C4 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C40 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C7 ? bmse000232 5 6 2 ? ? 72.038 ? ? ? 1 1 1 1 C8 ? 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 H64 ? bmse000232 5 7 1 ? ? 3.804 ? ? ? 1 1 1 1 H65 ? bmse000232 5 7 1 ? ? 3.804 ? ? ? 1 1 1 1 H74 ? bmse000232 5 7 1 ? ? 3.804 ? ? ? 1 1 1 1 H75 ? bmse000232 5 7 1 ? ? 3.804 ? ? ? 1 1 1 1 H79 ? bmse000232 5 7 1 ? ? 3.804 ? ? ? 1 1 1 1 H80 ? bmse000232 5 7 2 ? ? 63.227 ? ? ? 1 1 1 1 C24 ? bmse000232 5 7 2 ? ? 63.227 ? ? ? 1 1 1 1 C34 ? bmse000232 5 7 2 ? ? 63.227 ? ? ? 1 1 1 1 C38 ? bmse000232 5 7 2 ? ? 63.227 ? ? ? 1 1 1 1 C6 ? bmse000232 5 stop_ save_