data_bmse000138 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000138 _Entry.Title D_cellobiose _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name D_cellobiose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000138 2 Mark Anderson M. E. ? bmse000138 3 John Markley J. L. ? bmse000138 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 bmse000138 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000138 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 116 bmse000138 "1H chemical shifts" 75 bmse000138 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" bmse000138 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000138 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000138 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000138 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000138 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000138 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000138 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000138 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000138 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000138 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000138 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000138 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000138 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000138 15 2011-04-26 2011-04-26 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000138 16 2011-04-26 2011-04-26 update BMRB "Replaced spectral data with new data and images" bmse000138 17 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000138 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000138 19 2011-10-13 2011-10-13 update Author "removed previous spectral peaks" bmse000138 20 2011-10-13 2011-10-13 update Author "Assignments by na ?" bmse000138 21 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from D-cellobiose for database consistency" bmse000138 22 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000138 23 2012-03-28 2012-03-28 update BMRB "removed existing assignments, existing spectral peaks" bmse000138 24 2012-03-28 2012-03-28 update BMRB "Updating or adding transitions and assignments - again" bmse000138 25 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000138 26 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000138 27 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000138 28 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000138 29 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000138 30 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164967 to database loop" bmse000138 31 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000138 32 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000138 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000138 _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. ? bmse000138 1 2 T. Barrett T. ? ? bmse000138 1 3 D. Benson D. A. ? bmse000138 1 4 S. Bryant S. H. ? bmse000138 1 5 K. Canese K. ? ? bmse000138 1 6 V. Chetvenin V. ? ? bmse000138 1 7 D. Church D. M. ? bmse000138 1 8 M. DiCuccio M. ? ? bmse000138 1 9 R. Edgar R. ? ? bmse000138 1 10 S. Federhen S. ? ? bmse000138 1 11 L. Geer L. Y. ? bmse000138 1 12 W. Helmberg W. ? ? bmse000138 1 13 Y. Kapustin Y. ? ? bmse000138 1 14 D. Kenton D. L. ? bmse000138 1 15 O. Khovayko O. ? ? bmse000138 1 16 D. Lipman D. J. ? bmse000138 1 17 T. Madden T. L. ? bmse000138 1 18 D. Maglott D. R. ? bmse000138 1 19 J. Ostell J. ? ? bmse000138 1 20 K. Pruitt K. D. ? bmse000138 1 21 G. Schuler G. D. ? bmse000138 1 22 L. Schriml L. M. ? bmse000138 1 23 E. Sequeira E. ? ? bmse000138 1 24 S. Sherry S. T. ? bmse000138 1 25 K. Sirotkin K. ? ? bmse000138 1 26 A. Souvorov A. ? ? bmse000138 1 27 G. Starchenko G. ? ? bmse000138 1 28 T. Suzek T. O. ? bmse000138 1 29 R. Tatusov R. ? ? bmse000138 1 30 T. Tatusova T. A. ? bmse000138 1 31 L. Bagner L. ? ? bmse000138 1 32 E. Yaschenko E. ? ? bmse000138 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000138 _Assembly.ID 1 _Assembly.Name D-Cellobiose _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 D_cellobiose 1 $D_cellobiose yes native no no . . . bmse000138 1 stop_ save_ save_D_cellobiose _Entity.Sf_category entity _Entity.Sf_framecode D_cellobiose _Entity.Entry_ID bmse000138 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-cellobiose _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 bmse000138 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 bmse000138 _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 $D_cellobiose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000138 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 bmse000138 _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 $D_cellobiose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000138 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000138 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Cellobiose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/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 'C12 H22 O11' _Chem_comp.Formula_weight 342.2964800000 _Chem_comp.Formula_mono_iso_wt_nat 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C 354.156469603 _Chem_comp.Formula_mono_iso_wt_15N 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.156469603 _Chem_comp.Image_file_name standards/D_cellobiose/lit/3485.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_cellobiose/lit/3485.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 D-(+)-Cellobiose synonym bmse000138 1 D-Glucosyl-beta-(1-4)-D-glucose synonym bmse000138 1 "D-Glucose, 4-O-beta-D-glucopyranosyl-" synonym bmse000138 1 Cellobiose synonym bmse000138 1 D-Cellobiose synonym bmse000138 1 4-(beta-D-Glucosido)-D-glucose synonym bmse000138 1 4-beta-D-Glucopyranosyl-D-glucopyranose synonym bmse000138 1 Cellose synonym bmse000138 1 4-O-beta-D-Glucopyranosyl-D-glucose synonym bmse000138 1 CELLOBIOSE synonym bmse000138 1 1-beta-D-Glucopyranosyl-4-D-glucopyranose synonym bmse000138 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,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000138 1 ; (2R,3R,4S,5R,6S)-2-methylol-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000138 1 ; (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000138 1 ; (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000138 1 ; (3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol ; IUPAC_SYSTEMATIC bmse000138 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)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O bmse000138 1 canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000138 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 ? ? ? ? 6.8671 0.5000 bmse000138 1 C2 C ? ? ? ? 6.0010 1.0000 bmse000138 1 O3 O ? ? ? ? 6.8671 -0.5000 bmse000138 1 C4 C ? ? ? ? 7.7331 1.0000 bmse000138 1 O5 O ? ? ? ? 6.0010 2.0000 bmse000138 1 C6 C ? ? ? ? 5.1350 0.5000 bmse000138 1 C7 C ? ? ? ? 6.0010 -1.0000 bmse000138 1 C8 C ? ? ? ? 7.7331 2.0000 bmse000138 1 O9 O ? ? ? ? 8.5991 0.5000 bmse000138 1 C10 C ? ? ? ? 6.8671 2.5000 bmse000138 1 O11 O ? ? ? ? 4.2690 1.0000 bmse000138 1 O12 O ? ? ? ? 5.1350 -0.5000 bmse000138 1 C13 C ? ? ? ? 6.0010 -2.0000 bmse000138 1 O14 O ? ? ? ? 8.5991 2.5000 bmse000138 1 O15 O ? ? ? ? 6.8671 3.5000 bmse000138 1 C16 C ? ? ? ? 4.2690 -1.0000 bmse000138 1 C17 C ? ? ? ? 5.1350 -2.5000 bmse000138 1 O18 O ? ? ? ? 6.8671 -2.5000 bmse000138 1 C19 C ? ? ? ? 4.2690 -2.0000 bmse000138 1 C20 C ? ? ? ? 3.4030 -0.5000 bmse000138 1 O21 O ? ? ? ? 5.1350 -3.5000 bmse000138 1 O22 O ? ? ? ? 3.4030 -2.5000 bmse000138 1 O23 O ? ? ? ? 2.5369 -1.0000 bmse000138 1 H24 H ? ? ? ? 6.3301 0.1900 bmse000138 1 H25 H ? ? ? ? 5.4641 1.3100 bmse000138 1 H26 H ? ? ? ? 7.7331 0.3800 bmse000138 1 H27 H ? ? ? ? 4.7365 0.0251 bmse000138 1 H28 H ? ? ? ? 5.5335 0.0251 bmse000138 1 H29 H ? ? ? ? 6.5380 -1.3100 bmse000138 1 H30 H ? ? ? ? 7.7331 2.6200 bmse000138 1 H31 H ? ? ? ? 9.1360 0.8100 bmse000138 1 H32 H ? ? ? ? 7.4040 2.8100 bmse000138 1 H33 H ? ? ? ? 4.2690 1.6200 bmse000138 1 H34 H ? ? ? ? 6.5380 -1.6900 bmse000138 1 H35 H ? ? ? ? 8.5991 3.1200 bmse000138 1 H36 H ? ? ? ? 6.3301 3.8100 bmse000138 1 H37 H ? ? ? ? 4.2690 -0.3800 bmse000138 1 H38 H ? ? ? ? 5.6719 -2.8100 bmse000138 1 H39 H ? ? ? ? 6.8671 -3.1200 bmse000138 1 H40 H ? ? ? ? 4.2690 -2.6200 bmse000138 1 H41 H ? ? ? ? 3.8015 -0.0251 bmse000138 1 H42 H ? ? ? ? 3.0044 -0.0251 bmse000138 1 H43 H ? ? ? ? 4.5981 -3.8100 bmse000138 1 H44 H ? ? ? ? 3.4030 -3.1200 bmse000138 1 H45 H ? ? ? ? 2.0000 -0.6900 bmse000138 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 bmse000138 1 C2 C2 BMRB bmse000138 1 O3 O3 BMRB bmse000138 1 C4 C4 BMRB bmse000138 1 O5 O5 BMRB bmse000138 1 C6 C6 BMRB bmse000138 1 C7 C7 BMRB bmse000138 1 C8 C8 BMRB bmse000138 1 O9 O9 BMRB bmse000138 1 C10 C10 BMRB bmse000138 1 O11 O11 BMRB bmse000138 1 O12 O12 BMRB bmse000138 1 C13 C13 BMRB bmse000138 1 O14 O14 BMRB bmse000138 1 O15 O15 BMRB bmse000138 1 C16 C16 BMRB bmse000138 1 C17 C17 BMRB bmse000138 1 O18 O18 BMRB bmse000138 1 C19 C19 BMRB bmse000138 1 C20 C20 BMRB bmse000138 1 O21 O21 BMRB bmse000138 1 O22 O22 BMRB bmse000138 1 O23 O23 BMRB bmse000138 1 H24 H24 BMRB bmse000138 1 H25 H25 BMRB bmse000138 1 H26 H26 BMRB bmse000138 1 H27 H27 BMRB bmse000138 1 H28 H28 BMRB bmse000138 1 H29 H29 BMRB bmse000138 1 H30 H30 BMRB bmse000138 1 H31 H31 BMRB bmse000138 1 H32 H32 BMRB bmse000138 1 H33 H33 BMRB bmse000138 1 H34 H34 BMRB bmse000138 1 H35 H35 BMRB bmse000138 1 H36 H36 BMRB bmse000138 1 H37 H37 BMRB bmse000138 1 H38 H38 BMRB bmse000138 1 H39 H39 BMRB bmse000138 1 H40 H40 BMRB bmse000138 1 H41 H41 BMRB bmse000138 1 H42 H42 BMRB bmse000138 1 H43 H43 BMRB bmse000138 1 H44 H44 BMRB bmse000138 1 H45 H45 BMRB bmse000138 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 ? bmse000138 1 2 covalent SING C1 O3 ? bmse000138 1 3 covalent SING C1 C4 ? bmse000138 1 4 covalent SING C1 H24 ? bmse000138 1 5 covalent SING C2 O5 ? bmse000138 1 6 covalent SING C2 C6 ? bmse000138 1 7 covalent SING C2 H25 ? bmse000138 1 8 covalent SING O3 C7 ? bmse000138 1 9 covalent SING C4 C8 ? bmse000138 1 10 covalent SING C4 O9 ? bmse000138 1 11 covalent SING C4 H26 ? bmse000138 1 12 covalent SING O5 C10 ? bmse000138 1 13 covalent SING C6 O11 ? bmse000138 1 14 covalent SING C6 H27 ? bmse000138 1 15 covalent SING C6 H28 ? bmse000138 1 16 covalent SING C7 O12 ? bmse000138 1 17 covalent SING C7 C13 ? bmse000138 1 18 covalent SING C7 H29 ? bmse000138 1 19 covalent SING C8 C10 ? bmse000138 1 20 covalent SING C8 O14 ? bmse000138 1 21 covalent SING C8 H30 ? bmse000138 1 22 covalent SING O9 H31 ? bmse000138 1 23 covalent SING C10 O15 ? bmse000138 1 24 covalent SING C10 H32 ? bmse000138 1 25 covalent SING O11 H33 ? bmse000138 1 26 covalent SING O12 C16 ? bmse000138 1 27 covalent SING C13 C17 ? bmse000138 1 28 covalent SING C13 O18 ? bmse000138 1 29 covalent SING C13 H34 ? bmse000138 1 30 covalent SING O14 H35 ? bmse000138 1 31 covalent SING O15 H36 ? bmse000138 1 32 covalent SING C16 C19 ? bmse000138 1 33 covalent SING C16 C20 ? bmse000138 1 34 covalent SING C16 H37 ? bmse000138 1 35 covalent SING C17 C19 ? bmse000138 1 36 covalent SING C17 O21 ? bmse000138 1 37 covalent SING C17 H38 ? bmse000138 1 38 covalent SING O18 H39 ? bmse000138 1 39 covalent SING C19 O22 ? bmse000138 1 40 covalent SING C19 H40 ? bmse000138 1 41 covalent SING C20 O23 ? bmse000138 1 42 covalent SING C20 H41 ? bmse000138 1 43 covalent SING C20 H42 ? bmse000138 1 44 covalent SING O21 H43 ? bmse000138 1 45 covalent SING O22 H44 ? bmse000138 1 46 covalent SING O23 H45 ? bmse000138 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 85164967 sid ? D-Cellobiose ? "matching entry" ? bmse000138 1 no PubChem 154014 sid ? D-Cellobiose ? "matching entry" ? bmse000138 1 no PubChem 10712 cid ? D-Cellobiose ? "matching entry" ? bmse000138 1 no PubChem 3485 sid ? D-Cellobiose ? "matching entry" ? bmse000138 1 no KEGG C00185 "compound ID" ? D-Cellobiose ? "matching entry" ? bmse000138 1 no "CAS Registry" 23315-16-4 "registry number" ? D-Cellobiose ? "matching entry" ? bmse000138 1 no "CAS Registry" 528-50-7 "registry number" ? D-Cellobiose ? "matching entry" ? bmse000138 1 no CHEBI 17057 ? ? D-Cellobiose ? "matching entry" ? bmse000138 1 no EINECS 208-436-5 ? ? D-Cellobiose ? "matching entry" ? bmse000138 1 no PDB CBI "Chemical Component" ? D-Cellobiose ? "matching entry" ? bmse000138 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 bmse000138 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000138 _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 Cellobiose "natural abundance" 1 $D_cellobiose ? Solute 100 ? ? mM ? sigma Cellobiose ? bmse000138 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000138 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000138 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000138 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000138 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000138 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 Cellobiose "natural abundance" 1 $D_cellobiose ? Solute 0.5 ? ? mM ? sigma Cellobiose ? bmse000138 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000138 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000138 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000138 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000138 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000138 _Sample.ID 3 _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 Cellobiose "natural abundance" 1 $D_cellobiose ? Solute 2.0 ? ? mM ? sigma Cellobiose ? bmse000138 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000138 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000138 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000138 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000138 3 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 bmse000138 _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 bmse000138 1 temperature 298 ? K bmse000138 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000138 _Software.ID 1 _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" ? ? bmse000138 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000138 1 Processing bmse000138 1 "Data analysis" bmse000138 1 "Peak picking" bmse000138 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000138 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000138 _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, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000138 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/D_cellobiose/nmr/bmse000138/1H.5/* "Time-domain (raw spectral data)" ? bmse000138 1 1 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H.5/00.png "Spectral image" ? bmse000138 1 1 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H.5/01.png "Spectral image" ? bmse000138 1 1 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H.5/02.png "Spectral image" ? bmse000138 1 1 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H.5/03.png "Spectral image" ? bmse000138 1 2 standards/D_cellobiose/nmr/bmse000138/1H_2/* "Time-domain (raw spectral data)" ? bmse000138 1 2 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_2/00.png "Spectral image" ? bmse000138 1 2 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_2/01.png "Spectral image" ? bmse000138 1 2 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_2/02.png "Spectral image" ? bmse000138 1 2 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_2/03.png "Spectral image" ? bmse000138 1 3 standards/D_cellobiose/nmr/bmse000138/1H/* "Time-domain (raw spectral data)" ? bmse000138 1 3 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H/00.png "Spectral image" ? bmse000138 1 3 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H/01.png "Spectral image" ? bmse000138 1 3 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H/02.png "Spectral image" ? bmse000138 1 4 standards/D_cellobiose/nmr/bmse000138/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000138 1 4 standards/D_cellobiose/nmr/bmse000138/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000138 1 4 standards/D_cellobiose/nmr/bmse000138/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000138 1 5 standards/D_cellobiose/nmr/bmse000138/13C/* "Time-domain (raw spectral data)" ? bmse000138 1 5 standards/D_cellobiose/nmr/bmse000138/spectra_png/13C/00.png "Spectral image" ? bmse000138 1 5 standards/D_cellobiose/nmr/bmse000138/spectra_png/13C/01.png "Spectral image" ? bmse000138 1 6 standards/D_cellobiose/nmr/bmse000138/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000138 1 6 standards/D_cellobiose/nmr/bmse000138/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000138 1 6 standards/D_cellobiose/nmr/bmse000138/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000138 1 7 standards/D_cellobiose/nmr/bmse000138/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000138 1 7 standards/D_cellobiose/nmr/bmse000138/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000138 1 7 standards/D_cellobiose/nmr/bmse000138/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000138 1 8 standards/D_cellobiose/nmr/bmse000138/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000138 1 8 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000138 1 8 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000138 1 9 standards/D_cellobiose/nmr/bmse000138/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000138 1 9 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000138 1 9 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000138 1 10 standards/D_cellobiose/nmr/bmse000138/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000138 1 10 standards/D_cellobiose/nmr/bmse000138/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000138 1 10 standards/D_cellobiose/nmr/bmse000138/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000138 1 11 standards/D_cellobiose/nmr/bmse000138/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000138 1 11 standards/D_cellobiose/nmr/bmse000138/spectra_png/1H_13C_HSQC_SW_small/00.jpg "Spectral image" ? bmse000138 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 bmse000138 _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 ? ? ? bmse000138 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000138 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 bmse000138 _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, 0.5 mM" 1 $sample_1 bmse000138 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000138 1 3 "1D 1H" 1 $sample_1 bmse000138 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000138 1 5 "1D 13C" 1 $sample_1 bmse000138 1 6 "1D DEPT90" 1 $sample_1 bmse000138 1 7 "1D DEPT135" 1 $sample_1 bmse000138 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000138 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000138 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000138 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_1 ? ? bmse000138 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 81.4087 ? ? 4 ? ? ? C1 ? bmse000138 1 2 1 1 1 C1 C 13 81.2689 ? ? 4 ? ? ? C1 ? bmse000138 1 3 1 1 1 C1 C 13 78.7048 ? ? 4 ? ? ? C1 ? bmse000138 1 4 1 1 1 C1 C 13 78.1909 ? ? 4 ? ? ? C1 ? bmse000138 1 5 1 1 1 C1 C 13 77.5183 ? ? 4 ? ? ? C1 ? bmse000138 1 6 1 1 1 C1 C 13 76.9937 ? ? 4 ? ? ? C1 ? bmse000138 1 7 1 1 1 C1 C 13 76.6011 ? ? 4 ? ? ? C1 ? bmse000138 1 8 1 1 1 C1 C 13 75.8799 ? ? 4 ? ? ? C1 ? bmse000138 1 9 1 1 1 C1 C 13 74.0442 ? ? 4 ? ? ? C1 ? bmse000138 1 10 1 1 1 C1 C 13 73.9341 ? ? 4 ? ? ? C1 ? bmse000138 1 11 1 1 1 C1 C 13 72.8293 ? ? 4 ? ? ? C1 ? bmse000138 1 12 1 1 1 C1 C 13 72.1706 ? ? 4 ? ? ? C1 ? bmse000138 1 13 1 1 1 C1 C 13 72.1539 ? ? 4 ? ? ? C1 ? bmse000138 1 14 1 1 1 C2 C 13 81.4087 ? ? 4 ? ? ? C2 ? bmse000138 1 15 1 1 1 C2 C 13 81.2689 ? ? 4 ? ? ? C2 ? bmse000138 1 16 1 1 1 C2 C 13 78.7048 ? ? 4 ? ? ? C2 ? bmse000138 1 17 1 1 1 C2 C 13 78.1909 ? ? 4 ? ? ? C2 ? bmse000138 1 18 1 1 1 C2 C 13 77.5183 ? ? 4 ? ? ? C2 ? bmse000138 1 19 1 1 1 C2 C 13 76.9937 ? ? 4 ? ? ? C2 ? bmse000138 1 20 1 1 1 C2 C 13 76.6011 ? ? 4 ? ? ? C2 ? bmse000138 1 21 1 1 1 C2 C 13 75.8799 ? ? 4 ? ? ? C2 ? bmse000138 1 22 1 1 1 C2 C 13 74.0442 ? ? 4 ? ? ? C2 ? bmse000138 1 23 1 1 1 C2 C 13 73.9341 ? ? 4 ? ? ? C2 ? bmse000138 1 24 1 1 1 C2 C 13 72.8293 ? ? 4 ? ? ? C2 ? bmse000138 1 25 1 1 1 C2 C 13 72.1706 ? ? 4 ? ? ? C2 ? bmse000138 1 26 1 1 1 C2 C 13 72.1539 ? ? 4 ? ? ? C2 ? bmse000138 1 27 1 1 1 C4 C 13 81.4087 ? ? 4 ? ? ? C4 ? bmse000138 1 28 1 1 1 C4 C 13 81.2689 ? ? 4 ? ? ? C4 ? bmse000138 1 29 1 1 1 C4 C 13 78.7048 ? ? 4 ? ? ? C4 ? bmse000138 1 30 1 1 1 C4 C 13 78.1909 ? ? 4 ? ? ? C4 ? bmse000138 1 31 1 1 1 C4 C 13 77.5183 ? ? 4 ? ? ? C4 ? bmse000138 1 32 1 1 1 C4 C 13 76.9937 ? ? 4 ? ? ? C4 ? bmse000138 1 33 1 1 1 C4 C 13 76.6011 ? ? 4 ? ? ? C4 ? bmse000138 1 34 1 1 1 C4 C 13 75.8799 ? ? 4 ? ? ? C4 ? bmse000138 1 35 1 1 1 C4 C 13 74.0442 ? ? 4 ? ? ? C4 ? bmse000138 1 36 1 1 1 C4 C 13 73.9341 ? ? 4 ? ? ? C4 ? bmse000138 1 37 1 1 1 C4 C 13 72.8293 ? ? 4 ? ? ? C4 ? bmse000138 1 38 1 1 1 C4 C 13 72.1706 ? ? 4 ? ? ? C4 ? bmse000138 1 39 1 1 1 C4 C 13 72.1539 ? ? 4 ? ? ? C4 ? bmse000138 1 40 1 1 1 C6 C 13 63.287 ? ? 4 ? ? ? C6 ? bmse000138 1 41 1 1 1 C6 C 13 63.270 ? ? 4 ? ? ? C6 ? bmse000138 1 42 1 1 1 C6 C 13 62.736 ? ? 4 ? ? ? C6 ? bmse000138 1 43 1 1 1 C6 C 13 62.603 ? ? 4 ? ? ? C6 ? bmse000138 1 44 1 1 1 C7 C 13 105.282 ? ? 1 ? ? ? C7 ? bmse000138 1 45 1 1 1 C7 C 13 105.255 ? ? 1 ? ? ? C7 ? bmse000138 1 46 1 1 1 C8 C 13 81.4087 ? ? 4 ? ? ? C8 ? bmse000138 1 47 1 1 1 C8 C 13 81.2689 ? ? 4 ? ? ? C8 ? bmse000138 1 48 1 1 1 C8 C 13 78.7048 ? ? 4 ? ? ? C8 ? bmse000138 1 49 1 1 1 C8 C 13 78.1909 ? ? 4 ? ? ? C8 ? bmse000138 1 50 1 1 1 C8 C 13 77.5183 ? ? 4 ? ? ? C8 ? bmse000138 1 51 1 1 1 C8 C 13 76.9937 ? ? 4 ? ? ? C8 ? bmse000138 1 52 1 1 1 C8 C 13 76.6011 ? ? 4 ? ? ? C8 ? bmse000138 1 53 1 1 1 C8 C 13 75.8799 ? ? 4 ? ? ? C8 ? bmse000138 1 54 1 1 1 C8 C 13 74.0442 ? ? 4 ? ? ? C8 ? bmse000138 1 55 1 1 1 C8 C 13 73.9341 ? ? 4 ? ? ? C8 ? bmse000138 1 56 1 1 1 C8 C 13 72.8293 ? ? 4 ? ? ? C8 ? bmse000138 1 57 1 1 1 C8 C 13 72.1706 ? ? 4 ? ? ? C8 ? bmse000138 1 58 1 1 1 C8 C 13 72.1539 ? ? 4 ? ? ? C8 ? bmse000138 1 59 1 1 1 C10 C 13 98.466 ? ? 1 ? ? ? C10 ? bmse000138 1 60 1 1 1 C10 C 13 94.534 ? ? 1 ? ? ? C10 ? bmse000138 1 61 1 1 1 C13 C 13 81.4087 ? ? 4 ? ? ? C13 ? bmse000138 1 62 1 1 1 C13 C 13 81.2689 ? ? 4 ? ? ? C13 ? bmse000138 1 63 1 1 1 C13 C 13 78.7048 ? ? 4 ? ? ? C13 ? bmse000138 1 64 1 1 1 C13 C 13 78.1909 ? ? 4 ? ? ? C13 ? bmse000138 1 65 1 1 1 C13 C 13 77.5183 ? ? 4 ? ? ? C13 ? bmse000138 1 66 1 1 1 C13 C 13 76.9937 ? ? 4 ? ? ? C13 ? bmse000138 1 67 1 1 1 C13 C 13 76.6011 ? ? 4 ? ? ? C13 ? bmse000138 1 68 1 1 1 C13 C 13 75.8799 ? ? 4 ? ? ? C13 ? bmse000138 1 69 1 1 1 C13 C 13 74.0442 ? ? 4 ? ? ? C13 ? bmse000138 1 70 1 1 1 C13 C 13 73.9341 ? ? 4 ? ? ? C13 ? bmse000138 1 71 1 1 1 C13 C 13 72.8293 ? ? 4 ? ? ? C13 ? bmse000138 1 72 1 1 1 C13 C 13 72.1706 ? ? 4 ? ? ? C13 ? bmse000138 1 73 1 1 1 C13 C 13 72.1539 ? ? 4 ? ? ? C13 ? bmse000138 1 74 1 1 1 C16 C 13 81.4087 ? ? 4 ? ? ? C16 ? bmse000138 1 75 1 1 1 C16 C 13 81.2689 ? ? 4 ? ? ? C16 ? bmse000138 1 76 1 1 1 C16 C 13 78.7048 ? ? 4 ? ? ? C16 ? bmse000138 1 77 1 1 1 C16 C 13 78.1909 ? ? 4 ? ? ? C16 ? bmse000138 1 78 1 1 1 C16 C 13 77.5183 ? ? 4 ? ? ? C16 ? bmse000138 1 79 1 1 1 C16 C 13 76.9937 ? ? 4 ? ? ? C16 ? bmse000138 1 80 1 1 1 C16 C 13 76.6011 ? ? 4 ? ? ? C16 ? bmse000138 1 81 1 1 1 C16 C 13 75.8799 ? ? 4 ? ? ? C16 ? bmse000138 1 82 1 1 1 C16 C 13 74.0442 ? ? 4 ? ? ? C16 ? bmse000138 1 83 1 1 1 C16 C 13 73.9341 ? ? 4 ? ? ? C16 ? bmse000138 1 84 1 1 1 C16 C 13 72.8293 ? ? 4 ? ? ? C16 ? bmse000138 1 85 1 1 1 C16 C 13 72.1706 ? ? 4 ? ? ? C16 ? bmse000138 1 86 1 1 1 C16 C 13 72.1539 ? ? 4 ? ? ? C16 ? bmse000138 1 87 1 1 1 C17 C 13 81.4087 ? ? 4 ? ? ? C17 ? bmse000138 1 88 1 1 1 C17 C 13 81.2689 ? ? 4 ? ? ? C17 ? bmse000138 1 89 1 1 1 C17 C 13 78.7048 ? ? 4 ? ? ? C17 ? bmse000138 1 90 1 1 1 C17 C 13 78.1909 ? ? 4 ? ? ? C17 ? bmse000138 1 91 1 1 1 C17 C 13 77.5183 ? ? 4 ? ? ? C17 ? bmse000138 1 92 1 1 1 C17 C 13 76.9937 ? ? 4 ? ? ? C17 ? bmse000138 1 93 1 1 1 C17 C 13 76.6011 ? ? 4 ? ? ? C17 ? bmse000138 1 94 1 1 1 C17 C 13 75.8799 ? ? 4 ? ? ? C17 ? bmse000138 1 95 1 1 1 C17 C 13 74.0442 ? ? 4 ? ? ? C17 ? bmse000138 1 96 1 1 1 C17 C 13 73.9341 ? ? 4 ? ? ? C17 ? bmse000138 1 97 1 1 1 C17 C 13 72.8293 ? ? 4 ? ? ? C17 ? bmse000138 1 98 1 1 1 C17 C 13 72.1706 ? ? 4 ? ? ? C17 ? bmse000138 1 99 1 1 1 C17 C 13 72.1539 ? ? 4 ? ? ? C17 ? bmse000138 1 100 1 1 1 C19 C 13 81.4087 ? ? 4 ? ? ? C19 ? bmse000138 1 101 1 1 1 C19 C 13 81.2689 ? ? 4 ? ? ? C19 ? bmse000138 1 102 1 1 1 C19 C 13 78.7048 ? ? 4 ? ? ? C19 ? bmse000138 1 103 1 1 1 C19 C 13 78.1909 ? ? 4 ? ? ? C19 ? bmse000138 1 104 1 1 1 C19 C 13 77.5183 ? ? 4 ? ? ? C19 ? bmse000138 1 105 1 1 1 C19 C 13 76.9937 ? ? 4 ? ? ? C19 ? bmse000138 1 106 1 1 1 C19 C 13 76.6011 ? ? 4 ? ? ? C19 ? bmse000138 1 107 1 1 1 C19 C 13 75.8799 ? ? 4 ? ? ? C19 ? bmse000138 1 108 1 1 1 C19 C 13 74.0442 ? ? 4 ? ? ? C19 ? bmse000138 1 109 1 1 1 C19 C 13 73.9341 ? ? 4 ? ? ? C19 ? bmse000138 1 110 1 1 1 C19 C 13 72.8293 ? ? 4 ? ? ? C19 ? bmse000138 1 111 1 1 1 C19 C 13 72.1706 ? ? 4 ? ? ? C19 ? bmse000138 1 112 1 1 1 C19 C 13 72.1539 ? ? 4 ? ? ? C19 ? bmse000138 1 113 1 1 1 C20 C 13 63.287 ? ? 4 ? ? ? C20 ? bmse000138 1 114 1 1 1 C20 C 13 63.270 ? ? 4 ? ? ? C20 ? bmse000138 1 115 1 1 1 C20 C 13 62.736 ? ? 4 ? ? ? C20 ? bmse000138 1 116 1 1 1 C20 C 13 62.603 ? ? 4 ? ? ? C20 ? bmse000138 1 117 1 1 1 H24 H 1 3.867 ? ? 4 ? ? ? H24 ? bmse000138 1 118 1 1 1 H24 H 1 3.733 ? ? 4 ? ? ? H24 ? bmse000138 1 119 1 1 1 H24 H 1 3.611 ? ? 4 ? ? ? H24 ? bmse000138 1 120 1 1 1 H24 H 1 3.487 ? ? 4 ? ? ? H24 ? bmse000138 1 121 1 1 1 H24 H 1 3.412 ? ? 4 ? ? ? H24 ? bmse000138 1 122 1 1 1 H24 H 1 3.294 ? ? 4 ? ? ? H24 ? bmse000138 1 123 1 1 1 H25 H 1 3.867 ? ? 4 ? ? ? H25 ? bmse000138 1 124 1 1 1 H25 H 1 3.733 ? ? 4 ? ? ? H25 ? bmse000138 1 125 1 1 1 H25 H 1 3.611 ? ? 4 ? ? ? H25 ? bmse000138 1 126 1 1 1 H25 H 1 3.487 ? ? 4 ? ? ? H25 ? bmse000138 1 127 1 1 1 H25 H 1 3.412 ? ? 4 ? ? ? H25 ? bmse000138 1 128 1 1 1 H25 H 1 3.294 ? ? 4 ? ? ? H25 ? bmse000138 1 129 1 1 1 H26 H 1 3.867 ? ? 4 ? ? ? H26 ? bmse000138 1 130 1 1 1 H26 H 1 3.733 ? ? 4 ? ? ? H26 ? bmse000138 1 131 1 1 1 H26 H 1 3.611 ? ? 4 ? ? ? H26 ? bmse000138 1 132 1 1 1 H26 H 1 3.487 ? ? 4 ? ? ? H26 ? bmse000138 1 133 1 1 1 H26 H 1 3.412 ? ? 4 ? ? ? H26 ? bmse000138 1 134 1 1 1 H26 H 1 3.294 ? ? 4 ? ? ? H26 ? bmse000138 1 135 1 1 1 H27 H 1 3.867 ? ? 4 ? ? ? H27 ? bmse000138 1 136 1 1 1 H27 H 1 3.733 ? ? 4 ? ? ? H27 ? bmse000138 1 137 1 1 1 H27 H 1 3.611 ? ? 4 ? ? ? H27 ? bmse000138 1 138 1 1 1 H27 H 1 3.487 ? ? 4 ? ? ? H27 ? bmse000138 1 139 1 1 1 H27 H 1 3.412 ? ? 4 ? ? ? H27 ? bmse000138 1 140 1 1 1 H27 H 1 3.294 ? ? 4 ? ? ? H27 ? bmse000138 1 141 1 1 1 H28 H 1 3.867 ? ? 4 ? ? ? H28 ? bmse000138 1 142 1 1 1 H28 H 1 3.733 ? ? 4 ? ? ? H28 ? bmse000138 1 143 1 1 1 H28 H 1 3.611 ? ? 4 ? ? ? H28 ? bmse000138 1 144 1 1 1 H28 H 1 3.487 ? ? 4 ? ? ? H28 ? bmse000138 1 145 1 1 1 H28 H 1 3.412 ? ? 4 ? ? ? H28 ? bmse000138 1 146 1 1 1 H28 H 1 3.294 ? ? 4 ? ? ? H28 ? bmse000138 1 147 1 1 1 H29 H 1 4.505 ? ? 1 ? ? ? H29 ? bmse000138 1 148 1 1 1 H30 H 1 3.867 ? ? 4 ? ? ? H30 ? bmse000138 1 149 1 1 1 H30 H 1 3.733 ? ? 4 ? ? ? H30 ? bmse000138 1 150 1 1 1 H30 H 1 3.611 ? ? 4 ? ? ? H30 ? bmse000138 1 151 1 1 1 H30 H 1 3.487 ? ? 4 ? ? ? H30 ? bmse000138 1 152 1 1 1 H30 H 1 3.412 ? ? 4 ? ? ? H30 ? bmse000138 1 153 1 1 1 H30 H 1 3.294 ? ? 4 ? ? ? H30 ? bmse000138 1 154 1 1 1 H32 H 1 5.220 ? ? 1 ? ? ? H32 ? bmse000138 1 155 1 1 1 H32 H 1 4.657 ? ? 1 ? ? ? H32 ? bmse000138 1 156 1 1 1 H34 H 1 3.867 ? ? 4 ? ? ? H34 ? bmse000138 1 157 1 1 1 H34 H 1 3.733 ? ? 4 ? ? ? H34 ? bmse000138 1 158 1 1 1 H34 H 1 3.611 ? ? 4 ? ? ? H34 ? bmse000138 1 159 1 1 1 H34 H 1 3.487 ? ? 4 ? ? ? H34 ? bmse000138 1 160 1 1 1 H34 H 1 3.412 ? ? 4 ? ? ? H34 ? bmse000138 1 161 1 1 1 H34 H 1 3.294 ? ? 4 ? ? ? H34 ? bmse000138 1 162 1 1 1 H37 H 1 3.867 ? ? 4 ? ? ? H37 ? bmse000138 1 163 1 1 1 H37 H 1 3.733 ? ? 4 ? ? ? H37 ? bmse000138 1 164 1 1 1 H37 H 1 3.611 ? ? 4 ? ? ? H37 ? bmse000138 1 165 1 1 1 H37 H 1 3.487 ? ? 4 ? ? ? H37 ? bmse000138 1 166 1 1 1 H37 H 1 3.412 ? ? 4 ? ? ? H37 ? bmse000138 1 167 1 1 1 H37 H 1 3.294 ? ? 4 ? ? ? H37 ? bmse000138 1 168 1 1 1 H38 H 1 3.867 ? ? 4 ? ? ? H38 ? bmse000138 1 169 1 1 1 H38 H 1 3.733 ? ? 4 ? ? ? H38 ? bmse000138 1 170 1 1 1 H38 H 1 3.611 ? ? 4 ? ? ? H38 ? bmse000138 1 171 1 1 1 H38 H 1 3.487 ? ? 4 ? ? ? H38 ? bmse000138 1 172 1 1 1 H38 H 1 3.412 ? ? 4 ? ? ? H38 ? bmse000138 1 173 1 1 1 H38 H 1 3.294 ? ? 4 ? ? ? H38 ? bmse000138 1 174 1 1 1 H40 H 1 3.867 ? ? 4 ? ? ? H40 ? bmse000138 1 175 1 1 1 H40 H 1 3.733 ? ? 4 ? ? ? H40 ? bmse000138 1 176 1 1 1 H40 H 1 3.611 ? ? 4 ? ? ? H40 ? bmse000138 1 177 1 1 1 H40 H 1 3.487 ? ? 4 ? ? ? H40 ? bmse000138 1 178 1 1 1 H40 H 1 3.412 ? ? 4 ? ? ? H40 ? bmse000138 1 179 1 1 1 H40 H 1 3.294 ? ? 4 ? ? ? H40 ? bmse000138 1 180 1 1 1 H41 H 1 3.867 ? ? 4 ? ? ? H41 ? bmse000138 1 181 1 1 1 H41 H 1 3.733 ? ? 4 ? ? ? H41 ? bmse000138 1 182 1 1 1 H41 H 1 3.611 ? ? 4 ? ? ? H41 ? bmse000138 1 183 1 1 1 H41 H 1 3.487 ? ? 4 ? ? ? H41 ? bmse000138 1 184 1 1 1 H41 H 1 3.412 ? ? 4 ? ? ? H41 ? bmse000138 1 185 1 1 1 H41 H 1 3.294 ? ? 4 ? ? ? H41 ? bmse000138 1 186 1 1 1 H42 H 1 3.867 ? ? 4 ? ? ? H42 ? bmse000138 1 187 1 1 1 H42 H 1 3.733 ? ? 4 ? ? ? H42 ? bmse000138 1 188 1 1 1 H42 H 1 3.611 ? ? 4 ? ? ? H42 ? bmse000138 1 189 1 1 1 H42 H 1 3.487 ? ? 4 ? ? ? H42 ? bmse000138 1 190 1 1 1 H42 H 1 3.412 ? ? 4 ? ? ? H42 ? bmse000138 1 191 1 1 1 H42 H 1 3.294 ? ? 4 ? ? ? H42 ? bmse000138 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000138 1 1 14 bmse000138 1 1 27 bmse000138 1 1 46 bmse000138 1 1 61 bmse000138 1 1 74 bmse000138 1 1 87 bmse000138 1 1 100 bmse000138 1 2 2 bmse000138 1 2 15 bmse000138 1 2 28 bmse000138 1 2 47 bmse000138 1 2 62 bmse000138 1 2 75 bmse000138 1 2 88 bmse000138 1 2 101 bmse000138 1 3 3 bmse000138 1 3 16 bmse000138 1 3 29 bmse000138 1 3 48 bmse000138 1 3 63 bmse000138 1 3 76 bmse000138 1 3 89 bmse000138 1 3 102 bmse000138 1 4 4 bmse000138 1 4 17 bmse000138 1 4 30 bmse000138 1 4 49 bmse000138 1 4 64 bmse000138 1 4 77 bmse000138 1 4 90 bmse000138 1 4 103 bmse000138 1 5 5 bmse000138 1 5 18 bmse000138 1 5 31 bmse000138 1 5 50 bmse000138 1 5 65 bmse000138 1 5 78 bmse000138 1 5 91 bmse000138 1 5 104 bmse000138 1 6 6 bmse000138 1 6 19 bmse000138 1 6 32 bmse000138 1 6 51 bmse000138 1 6 66 bmse000138 1 6 79 bmse000138 1 6 92 bmse000138 1 6 105 bmse000138 1 7 7 bmse000138 1 7 20 bmse000138 1 7 33 bmse000138 1 7 52 bmse000138 1 7 67 bmse000138 1 7 80 bmse000138 1 7 93 bmse000138 1 7 106 bmse000138 1 8 8 bmse000138 1 8 21 bmse000138 1 8 34 bmse000138 1 8 53 bmse000138 1 8 68 bmse000138 1 8 81 bmse000138 1 8 94 bmse000138 1 8 107 bmse000138 1 9 9 bmse000138 1 9 22 bmse000138 1 9 35 bmse000138 1 9 54 bmse000138 1 9 69 bmse000138 1 9 82 bmse000138 1 9 95 bmse000138 1 9 108 bmse000138 1 10 10 bmse000138 1 10 23 bmse000138 1 10 36 bmse000138 1 10 55 bmse000138 1 10 70 bmse000138 1 10 83 bmse000138 1 10 96 bmse000138 1 10 109 bmse000138 1 11 11 bmse000138 1 11 24 bmse000138 1 11 37 bmse000138 1 11 56 bmse000138 1 11 71 bmse000138 1 11 84 bmse000138 1 11 97 bmse000138 1 11 110 bmse000138 1 12 12 bmse000138 1 12 25 bmse000138 1 12 38 bmse000138 1 12 57 bmse000138 1 12 72 bmse000138 1 12 85 bmse000138 1 12 98 bmse000138 1 12 111 bmse000138 1 13 13 bmse000138 1 13 26 bmse000138 1 13 39 bmse000138 1 13 58 bmse000138 1 13 73 bmse000138 1 13 86 bmse000138 1 13 99 bmse000138 1 13 112 bmse000138 1 14 40 bmse000138 1 14 113 bmse000138 1 15 41 bmse000138 1 15 114 bmse000138 1 16 42 bmse000138 1 16 115 bmse000138 1 17 43 bmse000138 1 17 116 bmse000138 1 18 117 bmse000138 1 18 123 bmse000138 1 18 129 bmse000138 1 18 135 bmse000138 1 18 141 bmse000138 1 18 148 bmse000138 1 18 156 bmse000138 1 18 162 bmse000138 1 18 168 bmse000138 1 18 174 bmse000138 1 18 180 bmse000138 1 18 186 bmse000138 1 19 118 bmse000138 1 19 124 bmse000138 1 19 130 bmse000138 1 19 136 bmse000138 1 19 142 bmse000138 1 19 149 bmse000138 1 19 157 bmse000138 1 19 163 bmse000138 1 19 169 bmse000138 1 19 175 bmse000138 1 19 181 bmse000138 1 19 187 bmse000138 1 20 119 bmse000138 1 20 125 bmse000138 1 20 131 bmse000138 1 20 137 bmse000138 1 20 143 bmse000138 1 20 150 bmse000138 1 20 158 bmse000138 1 20 164 bmse000138 1 20 170 bmse000138 1 20 176 bmse000138 1 20 182 bmse000138 1 20 188 bmse000138 1 21 120 bmse000138 1 21 126 bmse000138 1 21 132 bmse000138 1 21 138 bmse000138 1 21 144 bmse000138 1 21 151 bmse000138 1 21 159 bmse000138 1 21 165 bmse000138 1 21 171 bmse000138 1 21 177 bmse000138 1 21 183 bmse000138 1 21 189 bmse000138 1 22 121 bmse000138 1 22 127 bmse000138 1 22 133 bmse000138 1 22 139 bmse000138 1 22 145 bmse000138 1 22 152 bmse000138 1 22 160 bmse000138 1 22 166 bmse000138 1 22 172 bmse000138 1 22 178 bmse000138 1 22 184 bmse000138 1 22 190 bmse000138 1 23 122 bmse000138 1 23 128 bmse000138 1 23 134 bmse000138 1 23 140 bmse000138 1 23 146 bmse000138 1 23 153 bmse000138 1 23 161 bmse000138 1 23 167 bmse000138 1 23 173 bmse000138 1 23 179 bmse000138 1 23 185 bmse000138 1 23 191 bmse000138 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000138 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 6493.50649350649 ? ? bmse000138 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 1 $software_1 ? ? bmse000138 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000138 1 2 ? ? bmse000138 1 3 ? ? bmse000138 1 4 ? ? bmse000138 1 5 ? ? bmse000138 1 6 ? ? bmse000138 1 7 ? ? bmse000138 1 8 ? ? bmse000138 1 9 ? ? bmse000138 1 10 ? ? bmse000138 1 11 ? ? bmse000138 1 12 ? ? bmse000138 1 13 ? ? bmse000138 1 14 ? ? bmse000138 1 15 ? ? bmse000138 1 16 ? ? bmse000138 1 17 ? ? bmse000138 1 18 ? ? bmse000138 1 19 ? ? bmse000138 1 20 ? ? bmse000138 1 21 ? ? bmse000138 1 22 ? ? bmse000138 1 23 ? ? bmse000138 1 24 ? ? bmse000138 1 25 ? ? bmse000138 1 26 ? ? bmse000138 1 27 ? ? bmse000138 1 28 ? ? bmse000138 1 29 ? ? bmse000138 1 30 ? ? bmse000138 1 31 ? ? bmse000138 1 32 ? ? bmse000138 1 33 ? ? bmse000138 1 34 ? ? bmse000138 1 35 ? ? bmse000138 1 36 ? ? bmse000138 1 37 ? ? bmse000138 1 38 ? ? bmse000138 1 39 ? ? bmse000138 1 40 ? ? bmse000138 1 41 ? ? bmse000138 1 42 ? ? bmse000138 1 43 ? ? bmse000138 1 44 ? ? bmse000138 1 45 ? ? bmse000138 1 46 ? ? bmse000138 1 47 ? ? bmse000138 1 48 ? ? bmse000138 1 49 ? ? bmse000138 1 50 ? ? bmse000138 1 51 ? ? bmse000138 1 52 ? ? bmse000138 1 53 ? ? bmse000138 1 54 ? ? bmse000138 1 55 ? ? bmse000138 1 56 ? ? bmse000138 1 57 ? ? bmse000138 1 58 ? ? bmse000138 1 59 ? ? bmse000138 1 60 ? ? bmse000138 1 61 ? ? bmse000138 1 62 ? ? bmse000138 1 63 ? ? bmse000138 1 64 ? ? bmse000138 1 65 ? ? bmse000138 1 66 ? ? bmse000138 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.44 ? Height bmse000138 1 2 4.45 ? Height bmse000138 1 3 6.70 ? Height bmse000138 1 4 6.97 ? Height bmse000138 1 5 9.47 ? Height bmse000138 1 6 9.68 ? Height bmse000138 1 7 3.66 ? Height bmse000138 1 8 4.77 ? Height bmse000138 1 9 6.47 ? Height bmse000138 1 10 6.28 ? Height bmse000138 1 11 6.42 ? Height bmse000138 1 12 4.81 ? Height bmse000138 1 13 8.05 ? Height bmse000138 1 14 6.12 ? Height bmse000138 1 15 5.13 ? Height bmse000138 1 16 7.15 ? Height bmse000138 1 17 3.75 ? Height bmse000138 1 18 2.58 ? Height bmse000138 1 19 4.46 ? Height bmse000138 1 20 5.99 ? Height bmse000138 1 21 5.89 ? Height bmse000138 1 22 3.65 ? Height bmse000138 1 23 6.89 ? Height bmse000138 1 24 7.68 ? Height bmse000138 1 25 5.69 ? Height bmse000138 1 26 6.07 ? Height bmse000138 1 27 5.74 ? Height bmse000138 1 28 11.96 ? Height bmse000138 1 29 2.31 ? Height bmse000138 1 30 8.40 ? Height bmse000138 1 31 2.78 ? Height bmse000138 1 32 3.37 ? Height bmse000138 1 33 5.20 ? Height bmse000138 1 34 2.73 ? Height bmse000138 1 35 5.76 ? Height bmse000138 1 36 4.82 ? Height bmse000138 1 37 4.07 ? Height bmse000138 1 38 3.27 ? Height bmse000138 1 39 3.03 ? Height bmse000138 1 40 3.93 ? Height bmse000138 1 41 6.80 ? Height bmse000138 1 42 9.69 ? Height bmse000138 1 43 3.27 ? Height bmse000138 1 44 2.87 ? Height bmse000138 1 45 6.71 ? Height bmse000138 1 46 9.56 ? Height bmse000138 1 47 4.13 ? Height bmse000138 1 48 4.94 ? Height bmse000138 1 49 4.03 ? Height bmse000138 1 50 3.14 ? Height bmse000138 1 51 4.53 ? Height bmse000138 1 52 3.11 ? Height bmse000138 1 53 8.56 ? Height bmse000138 1 54 8.86 ? Height bmse000138 1 55 3.19 ? Height bmse000138 1 56 3.14 ? Height bmse000138 1 57 4.95 ? Height bmse000138 1 58 3.68 ? Height bmse000138 1 59 3.41 ? Height bmse000138 1 60 5.57 ? Height bmse000138 1 61 4.83 ? Height bmse000138 1 62 3.41 ? Height bmse000138 1 63 4.30 ? Height bmse000138 1 64 4.27 ? Height bmse000138 1 65 5.34 ? Height bmse000138 1 66 3.22 ? Height bmse000138 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.2241 ? bmse000138 1 2 1 5.2165 ? bmse000138 1 3 1 4.6658 ? bmse000138 1 4 1 4.6498 ? bmse000138 1 5 1 4.5150 ? bmse000138 1 6 1 4.4991 ? bmse000138 1 7 1 3.9656 ? bmse000138 1 8 1 3.9615 ? bmse000138 1 9 1 3.9410 ? bmse000138 1 10 1 3.9370 ? bmse000138 1 11 1 3.9255 ? bmse000138 1 12 1 3.9215 ? bmse000138 1 13 1 3.9002 ? bmse000138 1 14 1 3.8970 ? bmse000138 1 15 1 3.8742 ? bmse000138 1 16 1 3.8686 ? bmse000138 1 17 1 3.8594 ? bmse000138 1 18 1 3.8335 ? bmse000138 1 19 1 3.8215 ? bmse000138 1 20 1 3.8121 ? bmse000138 1 21 1 3.7963 ? bmse000138 1 22 1 3.7872 ? bmse000138 1 23 1 3.7520 ? bmse000138 1 24 1 3.7405 ? bmse000138 1 25 1 3.7272 ? bmse000138 1 26 1 3.7158 ? bmse000138 1 27 1 3.6546 ? bmse000138 1 28 1 3.6361 ? bmse000138 1 29 1 3.6238 ? bmse000138 1 30 1 3.6175 ? bmse000138 1 31 1 3.6084 ? bmse000138 1 32 1 3.6047 ? bmse000138 1 33 1 3.6001 ? bmse000138 1 34 1 3.5951 ? bmse000138 1 35 1 3.5854 ? bmse000138 1 36 1 3.5778 ? bmse000138 1 37 1 3.5655 ? bmse000138 1 38 1 3.5581 ? bmse000138 1 39 1 3.5267 ? bmse000138 1 40 1 3.5233 ? bmse000138 1 41 1 3.5082 ? bmse000138 1 42 1 3.5051 ? bmse000138 1 43 1 3.4979 ? bmse000138 1 44 1 3.4937 ? bmse000138 1 45 1 3.4898 ? bmse000138 1 46 1 3.4866 ? bmse000138 1 47 1 3.4823 ? bmse000138 1 48 1 3.4783 ? bmse000138 1 49 1 3.4745 ? bmse000138 1 50 1 3.4703 ? bmse000138 1 51 1 3.4671 ? bmse000138 1 52 1 3.4632 ? bmse000138 1 53 1 3.4303 ? bmse000138 1 54 1 3.4121 ? bmse000138 1 55 1 3.3927 ? bmse000138 1 56 1 3.3321 ? bmse000138 1 57 1 3.3245 ? bmse000138 1 58 1 3.3161 ? bmse000138 1 59 1 3.3134 ? bmse000138 1 60 1 3.3085 ? bmse000138 1 61 1 3.3059 ? bmse000138 1 62 1 3.2971 ? bmse000138 1 63 1 3.2947 ? bmse000138 1 64 1 3.2899 ? bmse000138 1 65 1 3.2781 ? bmse000138 1 66 1 3.2605 ? bmse000138 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000138 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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" ? 6493.50649350649 ? ? bmse000138 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 1 $software_1 ? ? bmse000138 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000138 2 2 ? ? bmse000138 2 3 ? ? bmse000138 2 4 ? ? bmse000138 2 5 ? ? bmse000138 2 6 ? ? bmse000138 2 7 ? ? bmse000138 2 8 ? ? bmse000138 2 9 ? ? bmse000138 2 10 ? ? bmse000138 2 11 ? ? bmse000138 2 12 ? ? bmse000138 2 13 ? ? bmse000138 2 14 ? ? bmse000138 2 15 ? ? bmse000138 2 16 ? ? bmse000138 2 17 ? ? bmse000138 2 18 ? ? bmse000138 2 19 ? ? bmse000138 2 20 ? ? bmse000138 2 21 ? ? bmse000138 2 22 ? ? bmse000138 2 23 ? ? bmse000138 2 24 ? ? bmse000138 2 25 ? ? bmse000138 2 26 ? ? bmse000138 2 27 ? ? bmse000138 2 28 ? ? bmse000138 2 29 ? ? bmse000138 2 30 ? ? bmse000138 2 31 ? ? bmse000138 2 32 ? ? bmse000138 2 33 ? ? bmse000138 2 34 ? ? bmse000138 2 35 ? ? bmse000138 2 36 ? ? bmse000138 2 37 ? ? bmse000138 2 38 ? ? bmse000138 2 39 ? ? bmse000138 2 40 ? ? bmse000138 2 41 ? ? bmse000138 2 42 ? ? bmse000138 2 43 ? ? bmse000138 2 44 ? ? bmse000138 2 45 ? ? bmse000138 2 46 ? ? bmse000138 2 47 ? ? bmse000138 2 48 ? ? bmse000138 2 49 ? ? bmse000138 2 50 ? ? bmse000138 2 51 ? ? bmse000138 2 52 ? ? bmse000138 2 53 ? ? bmse000138 2 54 ? ? bmse000138 2 55 ? ? bmse000138 2 56 ? ? bmse000138 2 57 ? ? bmse000138 2 58 ? ? bmse000138 2 59 ? ? bmse000138 2 60 ? ? bmse000138 2 61 ? ? bmse000138 2 62 ? ? bmse000138 2 63 ? ? bmse000138 2 64 ? ? bmse000138 2 65 ? ? bmse000138 2 66 ? ? bmse000138 2 67 ? ? bmse000138 2 68 ? ? bmse000138 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.67 ? Height bmse000138 2 2 5.66 ? Height bmse000138 2 3 8.89 ? Height bmse000138 2 4 9.19 ? Height bmse000138 2 5 12.11 ? Height bmse000138 2 6 12.35 ? Height bmse000138 2 7 4.73 ? Height bmse000138 2 8 6.15 ? Height bmse000138 2 9 8.30 ? Height bmse000138 2 10 7.98 ? Height bmse000138 2 11 3.78 ? Height bmse000138 2 12 8.09 ? Height bmse000138 2 13 6.07 ? Height bmse000138 2 14 10.09 ? Height bmse000138 2 15 7.65 ? Height bmse000138 2 16 6.53 ? Height bmse000138 2 17 8.95 ? Height bmse000138 2 18 4.72 ? Height bmse000138 2 19 3.30 ? Height bmse000138 2 20 5.69 ? Height bmse000138 2 21 7.43 ? Height bmse000138 2 22 7.50 ? Height bmse000138 2 23 4.59 ? Height bmse000138 2 24 8.77 ? Height bmse000138 2 25 9.83 ? Height bmse000138 2 26 7.25 ? Height bmse000138 2 27 7.70 ? Height bmse000138 2 28 5.38 ? Height bmse000138 2 29 7.02 ? Height bmse000138 2 30 15.00 ? Height bmse000138 2 31 10.67 ? Height bmse000138 2 32 3.46 ? Height bmse000138 2 33 4.23 ? Height bmse000138 2 34 6.53 ? Height bmse000138 2 35 3.39 ? Height bmse000138 2 36 6.95 ? Height bmse000138 2 37 6.13 ? Height bmse000138 2 38 4.42 ? Height bmse000138 2 39 4.22 ? Height bmse000138 2 40 3.66 ? Height bmse000138 2 41 5.09 ? Height bmse000138 2 42 8.73 ? Height bmse000138 2 43 12.42 ? Height bmse000138 2 44 4.13 ? Height bmse000138 2 45 3.61 ? Height bmse000138 2 46 8.61 ? Height bmse000138 2 47 12.26 ? Height bmse000138 2 48 5.22 ? Height bmse000138 2 49 6.22 ? Height bmse000138 2 50 5.08 ? Height bmse000138 2 51 3.93 ? Height bmse000138 2 52 5.70 ? Height bmse000138 2 53 3.83 ? Height bmse000138 2 54 10.91 ? Height bmse000138 2 55 11.21 ? Height bmse000138 2 56 4.04 ? Height bmse000138 2 57 4.11 ? Height bmse000138 2 58 6.44 ? Height bmse000138 2 59 4.72 ? Height bmse000138 2 60 4.35 ? Height bmse000138 2 61 7.13 ? Height bmse000138 2 62 6.12 ? Height bmse000138 2 63 4.34 ? Height bmse000138 2 64 5.45 ? Height bmse000138 2 65 5.49 ? Height bmse000138 2 66 6.78 ? Height bmse000138 2 67 6.52 ? Height bmse000138 2 68 4.12 ? Height bmse000138 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.2240 ? bmse000138 2 2 1 5.2165 ? bmse000138 2 3 1 4.6658 ? bmse000138 2 4 1 4.6498 ? bmse000138 2 5 1 4.5149 ? bmse000138 2 6 1 4.4990 ? bmse000138 2 7 1 3.9657 ? bmse000138 2 8 1 3.9614 ? bmse000138 2 9 1 3.9410 ? bmse000138 2 10 1 3.9370 ? bmse000138 2 11 1 3.9326 ? bmse000138 2 12 1 3.9256 ? bmse000138 2 13 1 3.9215 ? bmse000138 2 14 1 3.9004 ? bmse000138 2 15 1 3.8969 ? bmse000138 2 16 1 3.8742 ? bmse000138 2 17 1 3.8686 ? bmse000138 2 18 1 3.8594 ? bmse000138 2 19 1 3.8336 ? bmse000138 2 20 1 3.8215 ? bmse000138 2 21 1 3.8120 ? bmse000138 2 22 1 3.7964 ? bmse000138 2 23 1 3.7872 ? bmse000138 2 24 1 3.7520 ? bmse000138 2 25 1 3.7405 ? bmse000138 2 26 1 3.7271 ? bmse000138 2 27 1 3.7157 ? bmse000138 2 28 1 3.6574 ? bmse000138 2 29 1 3.6545 ? bmse000138 2 30 1 3.6365 ? bmse000138 2 31 1 3.6175 ? bmse000138 2 32 1 3.6085 ? bmse000138 2 33 1 3.6047 ? bmse000138 2 34 1 3.6002 ? bmse000138 2 35 1 3.5952 ? bmse000138 2 36 1 3.5855 ? bmse000138 2 37 1 3.5779 ? bmse000138 2 38 1 3.5657 ? bmse000138 2 39 1 3.5582 ? bmse000138 2 40 1 3.5265 ? bmse000138 2 41 1 3.5233 ? bmse000138 2 42 1 3.5082 ? bmse000138 2 43 1 3.5050 ? bmse000138 2 44 1 3.4980 ? bmse000138 2 45 1 3.4937 ? bmse000138 2 46 1 3.4897 ? bmse000138 2 47 1 3.4865 ? bmse000138 2 48 1 3.4824 ? bmse000138 2 49 1 3.4784 ? bmse000138 2 50 1 3.4745 ? bmse000138 2 51 1 3.4704 ? bmse000138 2 52 1 3.4671 ? bmse000138 2 53 1 3.4632 ? bmse000138 2 54 1 3.4302 ? bmse000138 2 55 1 3.4122 ? bmse000138 2 56 1 3.3926 ? bmse000138 2 57 1 3.3321 ? bmse000138 2 58 1 3.3245 ? bmse000138 2 59 1 3.3161 ? bmse000138 2 60 1 3.3134 ? bmse000138 2 61 1 3.3086 ? bmse000138 2 62 1 3.3059 ? bmse000138 2 63 1 3.2972 ? bmse000138 2 64 1 3.2948 ? bmse000138 2 65 1 3.2899 ? bmse000138 2 66 1 3.2783 ? bmse000138 2 67 1 3.2770 ? bmse000138 2 68 1 3.2605 ? bmse000138 2 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 bmse000138 _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 3 _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" ? 6493.50649350649 ? ? bmse000138 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 1 $software_1 ? ? bmse000138 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000138 3 2 ? ? bmse000138 3 3 ? ? bmse000138 3 4 ? ? bmse000138 3 5 ? ? bmse000138 3 6 ? ? bmse000138 3 7 ? ? bmse000138 3 8 ? ? bmse000138 3 9 ? ? bmse000138 3 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 0.36 ? integration bmse000138 3 2 0.46 ? integration bmse000138 3 3 1 0.5 integration bmse000138 3 4 4.24 ? integration bmse000138 3 5 1.16 ? integration bmse000138 3 6 3.01 ? integration bmse000138 3 7 2.23 ? integration bmse000138 3 8 1.1 ? integration bmse000138 3 9 1.63 ? integration bmse000138 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 5.220 ? ? ? d bmse000138 3 2 1 4.657 ? ? ? d bmse000138 3 3 1 4.505 ? ? ? d bmse000138 3 4 1 3.867 ? ? ? m bmse000138 3 5 1 3.733 ? ? ? m bmse000138 3 6 1 3.611 ? ? ? m bmse000138 3 7 1 3.487 ? ? ? m bmse000138 3 8 1 3.412 ? ? ? m bmse000138 3 9 1 3.294 ? ? ? m bmse000138 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 ? ? 5.220 ? ? ? 1 1 1 1 H32 ? bmse000138 3 2 1 ? ? 4.657 ? ? ? 1 1 1 1 H32 ? bmse000138 3 3 1 ? ? 4.505 ? ? ? 1 1 1 1 H29 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H24 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H25 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H26 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H27 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H28 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H30 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H34 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H37 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H38 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H40 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H41 ? bmse000138 3 4 1 ? ? 3.867 ? ? ? 1 1 1 1 H42 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H24 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H25 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H26 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H27 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H28 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H30 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H34 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H37 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H38 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H40 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H41 ? bmse000138 3 5 1 ? ? 3.733 ? ? ? 1 1 1 1 H42 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H24 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H25 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H26 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H27 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H28 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H30 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H34 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H37 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H38 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H40 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H41 ? bmse000138 3 6 1 ? ? 3.611 ? ? ? 1 1 1 1 H42 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H24 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H25 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H26 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H27 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H28 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H30 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H34 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H37 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H38 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H40 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H41 ? bmse000138 3 7 1 ? ? 3.487 ? ? ? 1 1 1 1 H42 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H24 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H25 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H26 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H27 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H28 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H30 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H34 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H37 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H38 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H40 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H41 ? bmse000138 3 8 1 ? ? 3.412 ? ? ? 1 1 1 1 H42 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H24 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H25 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H26 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H27 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H28 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H30 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H34 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H37 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H38 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H40 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H41 ? bmse000138 3 9 1 ? ? 3.294 ? ? ? 1 1 1 1 H42 ? bmse000138 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000138 3 2 ? ? bmse000138 3 3 ? ? bmse000138 3 4 ? ? bmse000138 3 5 ? ? bmse000138 3 6 ? ? bmse000138 3 7 ? ? bmse000138 3 8 ? ? bmse000138 3 9 ? ? bmse000138 3 10 ? ? bmse000138 3 11 ? ? bmse000138 3 12 ? ? bmse000138 3 13 ? ? bmse000138 3 14 ? ? bmse000138 3 15 ? ? bmse000138 3 16 ? ? bmse000138 3 17 ? ? bmse000138 3 18 ? ? bmse000138 3 19 ? ? bmse000138 3 20 ? ? bmse000138 3 21 ? ? bmse000138 3 22 ? ? bmse000138 3 23 ? ? bmse000138 3 24 ? ? bmse000138 3 25 ? ? bmse000138 3 26 ? ? bmse000138 3 27 ? ? bmse000138 3 28 ? ? bmse000138 3 29 ? ? bmse000138 3 30 ? ? bmse000138 3 31 ? ? bmse000138 3 32 ? ? bmse000138 3 33 ? ? bmse000138 3 34 ? ? bmse000138 3 35 ? ? bmse000138 3 36 ? ? bmse000138 3 37 ? ? bmse000138 3 38 ? ? bmse000138 3 39 ? ? bmse000138 3 40 ? ? bmse000138 3 41 ? ? bmse000138 3 42 ? ? bmse000138 3 43 ? ? bmse000138 3 44 ? ? bmse000138 3 45 ? ? bmse000138 3 46 ? ? bmse000138 3 47 ? ? bmse000138 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 26815108 ? Height bmse000138 3 2 26466412 ? Height bmse000138 3 3 34302468 ? Height bmse000138 3 4 35790340 ? Height bmse000138 3 5 58255332 ? Height bmse000138 3 6 59937500 ? Height bmse000138 3 7 29839782 ? Height bmse000138 3 8 14397681 ? Height bmse000138 3 9 43910600 ? Height bmse000138 3 10 44464648 ? Height bmse000138 3 11 47946900 ? Height bmse000138 3 12 54787884 ? Height bmse000138 3 13 33527184 ? Height bmse000138 3 14 43819988 ? Height bmse000138 3 15 23306468 ? Height bmse000138 3 16 16246420 ? Height bmse000138 3 17 27765040 ? Height bmse000138 3 18 39572820 ? Height bmse000138 3 19 35739272 ? Height bmse000138 3 20 20919570 ? Height bmse000138 3 21 39336428 ? Height bmse000138 3 22 43368472 ? Height bmse000138 3 23 31363884 ? Height bmse000138 3 24 34054692 ? Height bmse000138 3 25 35729796 ? Height bmse000138 3 26 93207248 ? Height bmse000138 3 27 57339676 ? Height bmse000138 3 28 34377196 ? Height bmse000138 3 29 31436374 ? Height bmse000138 3 30 28901948 ? Height bmse000138 3 31 17356306 ? Height bmse000138 3 32 16713309 ? Height bmse000138 3 33 21927288 ? Height bmse000138 3 34 61098096 ? Height bmse000138 3 35 59131416 ? Height bmse000138 3 36 37293252 ? Height bmse000138 3 37 31774324 ? Height bmse000138 3 38 50774264 ? Height bmse000138 3 39 55106856 ? Height bmse000138 3 40 19230874 ? Height bmse000138 3 41 17513584 ? Height bmse000138 3 42 27718142 ? Height bmse000138 3 43 25235034 ? Height bmse000138 3 44 37076856 ? Height bmse000138 3 45 31559344 ? Height bmse000138 3 46 35448928 ? Height bmse000138 3 47 18124334 ? Height bmse000138 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.223 ? bmse000138 3 2 1 5.215 ? bmse000138 3 3 1 4.664 ? bmse000138 3 4 1 4.649 ? bmse000138 3 5 1 4.512 ? bmse000138 3 6 1 4.496 ? bmse000138 3 7 1 3.959 ? bmse000138 3 8 1 3.951 ? bmse000138 3 9 1 3.938 ? bmse000138 3 10 1 3.935 ? bmse000138 3 11 1 3.924 ? bmse000138 3 12 1 3.899 ? bmse000138 3 13 1 3.872 ? bmse000138 3 14 1 3.866 ? bmse000138 3 15 1 3.857 ? bmse000138 3 16 1 3.832 ? bmse000138 3 17 1 3.820 ? bmse000138 3 18 1 3.811 ? bmse000138 3 19 1 3.795 ? bmse000138 3 20 1 3.785 ? bmse000138 3 21 1 3.750 ? bmse000138 3 22 1 3.737 ? bmse000138 3 23 1 3.725 ? bmse000138 3 24 1 3.713 ? bmse000138 3 25 1 3.652 ? bmse000138 3 26 1 3.634 ? bmse000138 3 27 1 3.617 ? bmse000138 3 28 1 3.600 ? bmse000138 3 29 1 3.585 ? bmse000138 3 30 1 3.577 ? bmse000138 3 31 1 3.565 ? bmse000138 3 32 1 3.557 ? bmse000138 3 33 1 3.522 ? bmse000138 3 34 1 3.504 ? bmse000138 3 35 1 3.485 ? bmse000138 3 36 1 3.478 ? bmse000138 3 37 1 3.466 ? bmse000138 3 38 1 3.429 ? bmse000138 3 39 1 3.410 ? bmse000138 3 40 1 3.391 ? bmse000138 3 41 1 3.332 ? bmse000138 3 42 1 3.324 ? bmse000138 3 43 1 3.315 ? bmse000138 3 44 1 3.308 ? bmse000138 3 45 1 3.290 ? bmse000138 3 46 1 3.276 ? bmse000138 3 47 1 3.260 ? bmse000138 3 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 bmse000138 _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 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" ? 29761.9047619048 ? ? bmse000138 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 1 $software_1 ? ? bmse000138 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000138 4 2 ? ? bmse000138 4 3 ? ? bmse000138 4 4 ? ? bmse000138 4 5 ? ? bmse000138 4 6 ? ? bmse000138 4 7 ? ? bmse000138 4 8 ? ? bmse000138 4 9 ? ? bmse000138 4 10 ? ? bmse000138 4 11 ? ? bmse000138 4 12 ? ? bmse000138 4 13 ? ? bmse000138 4 14 ? ? bmse000138 4 15 ? ? bmse000138 4 16 ? ? bmse000138 4 17 ? ? bmse000138 4 18 ? ? bmse000138 4 19 ? ? bmse000138 4 20 ? ? bmse000138 4 21 ? ? bmse000138 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 1 105.282 ? ? ? ? bmse000138 4 2 1 105.255 ? ? ? ? bmse000138 4 3 1 98.466 ? ? ? ? bmse000138 4 4 1 94.534 ? ? ? ? bmse000138 4 5 1 81.409 ? ? ? ? bmse000138 4 6 1 81.269 ? ? ? ? bmse000138 4 7 1 78.705 ? ? ? ? bmse000138 4 8 1 78.191 ? ? ? ? bmse000138 4 9 1 77.518 ? ? ? ? bmse000138 4 10 1 76.994 ? ? ? ? bmse000138 4 11 1 76.601 ? ? ? ? bmse000138 4 12 1 75.880 ? ? ? ? bmse000138 4 13 1 74.044 ? ? ? ? bmse000138 4 14 1 73.934 ? ? ? ? bmse000138 4 15 1 72.829 ? ? ? ? bmse000138 4 16 1 72.171 ? ? ? ? bmse000138 4 17 1 72.154 ? ? ? ? bmse000138 4 18 1 63.287 ? ? ? ? bmse000138 4 19 1 63.270 ? ? ? ? bmse000138 4 20 1 62.736 ? ? ? ? bmse000138 4 21 1 62.603 ? ? ? ? bmse000138 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 ? ? 105.282 ? ? ? 1 1 1 1 C7 ? bmse000138 4 2 1 ? ? 105.255 ? ? ? 1 1 1 1 C7 ? bmse000138 4 3 1 ? ? 98.466 ? ? ? 1 1 1 1 C10 ? bmse000138 4 4 1 ? ? 94.534 ? ? ? 1 1 1 1 C10 ? bmse000138 4 5 1 ? ? 81.409 ? ? ? 1 1 1 1 C1 ? bmse000138 4 5 1 ? ? 81.409 ? ? ? 1 1 1 1 C13 ? bmse000138 4 5 1 ? ? 81.409 ? ? ? 1 1 1 1 C16 ? bmse000138 4 5 1 ? ? 81.409 ? ? ? 1 1 1 1 C17 ? bmse000138 4 5 1 ? ? 81.409 ? ? ? 1 1 1 1 C19 ? bmse000138 4 5 1 ? ? 81.409 ? ? ? 1 1 1 1 C2 ? bmse000138 4 5 1 ? ? 81.409 ? ? ? 1 1 1 1 C4 ? bmse000138 4 5 1 ? ? 81.409 ? ? ? 1 1 1 1 C8 ? bmse000138 4 6 1 ? ? 81.269 ? ? ? 1 1 1 1 C1 ? bmse000138 4 6 1 ? ? 81.269 ? ? ? 1 1 1 1 C13 ? bmse000138 4 6 1 ? ? 81.269 ? ? ? 1 1 1 1 C16 ? bmse000138 4 6 1 ? ? 81.269 ? ? ? 1 1 1 1 C17 ? bmse000138 4 6 1 ? ? 81.269 ? ? ? 1 1 1 1 C19 ? bmse000138 4 6 1 ? ? 81.269 ? ? ? 1 1 1 1 C2 ? bmse000138 4 6 1 ? ? 81.269 ? ? ? 1 1 1 1 C4 ? bmse000138 4 6 1 ? ? 81.269 ? ? ? 1 1 1 1 C8 ? bmse000138 4 7 1 ? ? 78.705 ? ? ? 1 1 1 1 C1 ? bmse000138 4 7 1 ? ? 78.705 ? ? ? 1 1 1 1 C13 ? bmse000138 4 7 1 ? ? 78.705 ? ? ? 1 1 1 1 C16 ? bmse000138 4 7 1 ? ? 78.705 ? ? ? 1 1 1 1 C17 ? bmse000138 4 7 1 ? ? 78.705 ? ? ? 1 1 1 1 C19 ? bmse000138 4 7 1 ? ? 78.705 ? ? ? 1 1 1 1 C2 ? bmse000138 4 7 1 ? ? 78.705 ? ? ? 1 1 1 1 C4 ? bmse000138 4 7 1 ? ? 78.705 ? ? ? 1 1 1 1 C8 ? bmse000138 4 8 1 ? ? 78.191 ? ? ? 1 1 1 1 C1 ? bmse000138 4 8 1 ? ? 78.191 ? ? ? 1 1 1 1 C13 ? bmse000138 4 8 1 ? ? 78.191 ? ? ? 1 1 1 1 C16 ? bmse000138 4 8 1 ? ? 78.191 ? ? ? 1 1 1 1 C17 ? bmse000138 4 8 1 ? ? 78.191 ? ? ? 1 1 1 1 C19 ? bmse000138 4 8 1 ? ? 78.191 ? ? ? 1 1 1 1 C2 ? bmse000138 4 8 1 ? ? 78.191 ? ? ? 1 1 1 1 C4 ? bmse000138 4 8 1 ? ? 78.191 ? ? ? 1 1 1 1 C8 ? bmse000138 4 9 1 ? ? 77.518 ? ? ? 1 1 1 1 C1 ? bmse000138 4 9 1 ? ? 77.518 ? ? ? 1 1 1 1 C13 ? bmse000138 4 9 1 ? ? 77.518 ? ? ? 1 1 1 1 C16 ? bmse000138 4 9 1 ? ? 77.518 ? ? ? 1 1 1 1 C17 ? bmse000138 4 9 1 ? ? 77.518 ? ? ? 1 1 1 1 C19 ? bmse000138 4 9 1 ? ? 77.518 ? ? ? 1 1 1 1 C2 ? bmse000138 4 9 1 ? ? 77.518 ? ? ? 1 1 1 1 C4 ? bmse000138 4 9 1 ? ? 77.518 ? ? ? 1 1 1 1 C8 ? bmse000138 4 10 1 ? ? 76.994 ? ? ? 1 1 1 1 C1 ? bmse000138 4 10 1 ? ? 76.994 ? ? ? 1 1 1 1 C13 ? bmse000138 4 10 1 ? ? 76.994 ? ? ? 1 1 1 1 C16 ? bmse000138 4 10 1 ? ? 76.994 ? ? ? 1 1 1 1 C17 ? bmse000138 4 10 1 ? ? 76.994 ? ? ? 1 1 1 1 C19 ? bmse000138 4 10 1 ? ? 76.994 ? ? ? 1 1 1 1 C2 ? bmse000138 4 10 1 ? ? 76.994 ? ? ? 1 1 1 1 C4 ? bmse000138 4 10 1 ? ? 76.994 ? ? ? 1 1 1 1 C8 ? bmse000138 4 11 1 ? ? 76.601 ? ? ? 1 1 1 1 C1 ? bmse000138 4 11 1 ? ? 76.601 ? ? ? 1 1 1 1 C13 ? bmse000138 4 11 1 ? ? 76.601 ? ? ? 1 1 1 1 C16 ? bmse000138 4 11 1 ? ? 76.601 ? ? ? 1 1 1 1 C17 ? bmse000138 4 11 1 ? ? 76.601 ? ? ? 1 1 1 1 C19 ? bmse000138 4 11 1 ? ? 76.601 ? ? ? 1 1 1 1 C2 ? bmse000138 4 11 1 ? ? 76.601 ? ? ? 1 1 1 1 C4 ? bmse000138 4 11 1 ? ? 76.601 ? ? ? 1 1 1 1 C8 ? bmse000138 4 12 1 ? ? 75.880 ? ? ? 1 1 1 1 C1 ? bmse000138 4 12 1 ? ? 75.880 ? ? ? 1 1 1 1 C13 ? bmse000138 4 12 1 ? ? 75.880 ? ? ? 1 1 1 1 C16 ? bmse000138 4 12 1 ? ? 75.880 ? ? ? 1 1 1 1 C17 ? bmse000138 4 12 1 ? ? 75.880 ? ? ? 1 1 1 1 C19 ? bmse000138 4 12 1 ? ? 75.880 ? ? ? 1 1 1 1 C2 ? bmse000138 4 12 1 ? ? 75.880 ? ? ? 1 1 1 1 C4 ? bmse000138 4 12 1 ? ? 75.880 ? ? ? 1 1 1 1 C8 ? bmse000138 4 13 1 ? ? 74.044 ? ? ? 1 1 1 1 C1 ? bmse000138 4 13 1 ? ? 74.044 ? ? ? 1 1 1 1 C13 ? bmse000138 4 13 1 ? ? 74.044 ? ? ? 1 1 1 1 C16 ? bmse000138 4 13 1 ? ? 74.044 ? ? ? 1 1 1 1 C17 ? bmse000138 4 13 1 ? ? 74.044 ? ? ? 1 1 1 1 C19 ? bmse000138 4 13 1 ? ? 74.044 ? ? ? 1 1 1 1 C2 ? bmse000138 4 13 1 ? ? 74.044 ? ? ? 1 1 1 1 C4 ? bmse000138 4 13 1 ? ? 74.044 ? ? ? 1 1 1 1 C8 ? bmse000138 4 14 1 ? ? 73.934 ? ? ? 1 1 1 1 C1 ? bmse000138 4 14 1 ? ? 73.934 ? ? ? 1 1 1 1 C13 ? bmse000138 4 14 1 ? ? 73.934 ? ? ? 1 1 1 1 C16 ? bmse000138 4 14 1 ? ? 73.934 ? ? ? 1 1 1 1 C17 ? bmse000138 4 14 1 ? ? 73.934 ? ? ? 1 1 1 1 C19 ? bmse000138 4 14 1 ? ? 73.934 ? ? ? 1 1 1 1 C2 ? bmse000138 4 14 1 ? ? 73.934 ? ? ? 1 1 1 1 C4 ? bmse000138 4 14 1 ? ? 73.934 ? ? ? 1 1 1 1 C8 ? bmse000138 4 15 1 ? ? 72.829 ? ? ? 1 1 1 1 C1 ? bmse000138 4 15 1 ? ? 72.829 ? ? ? 1 1 1 1 C13 ? bmse000138 4 15 1 ? ? 72.829 ? ? ? 1 1 1 1 C16 ? bmse000138 4 15 1 ? ? 72.829 ? ? ? 1 1 1 1 C17 ? bmse000138 4 15 1 ? ? 72.829 ? ? ? 1 1 1 1 C19 ? bmse000138 4 15 1 ? ? 72.829 ? ? ? 1 1 1 1 C2 ? bmse000138 4 15 1 ? ? 72.829 ? ? ? 1 1 1 1 C4 ? bmse000138 4 15 1 ? ? 72.829 ? ? ? 1 1 1 1 C8 ? bmse000138 4 16 1 ? ? 72.171 ? ? ? 1 1 1 1 C1 ? bmse000138 4 16 1 ? ? 72.171 ? ? ? 1 1 1 1 C13 ? bmse000138 4 16 1 ? ? 72.171 ? ? ? 1 1 1 1 C16 ? bmse000138 4 16 1 ? ? 72.171 ? ? ? 1 1 1 1 C17 ? bmse000138 4 16 1 ? ? 72.171 ? ? ? 1 1 1 1 C19 ? bmse000138 4 16 1 ? ? 72.171 ? ? ? 1 1 1 1 C2 ? bmse000138 4 16 1 ? ? 72.171 ? ? ? 1 1 1 1 C4 ? bmse000138 4 16 1 ? ? 72.171 ? ? ? 1 1 1 1 C8 ? bmse000138 4 17 1 ? ? 72.154 ? ? ? 1 1 1 1 C1 ? bmse000138 4 17 1 ? ? 72.154 ? ? ? 1 1 1 1 C13 ? bmse000138 4 17 1 ? ? 72.154 ? ? ? 1 1 1 1 C16 ? bmse000138 4 17 1 ? ? 72.154 ? ? ? 1 1 1 1 C17 ? bmse000138 4 17 1 ? ? 72.154 ? ? ? 1 1 1 1 C19 ? bmse000138 4 17 1 ? ? 72.154 ? ? ? 1 1 1 1 C2 ? bmse000138 4 17 1 ? ? 72.154 ? ? ? 1 1 1 1 C4 ? bmse000138 4 17 1 ? ? 72.154 ? ? ? 1 1 1 1 C8 ? bmse000138 4 18 1 ? ? 63.287 ? ? ? 1 1 1 1 C20 ? bmse000138 4 18 1 ? ? 63.287 ? ? ? 1 1 1 1 C6 ? bmse000138 4 19 1 ? ? 63.270 ? ? ? 1 1 1 1 C20 ? bmse000138 4 19 1 ? ? 63.270 ? ? ? 1 1 1 1 C6 ? bmse000138 4 20 1 ? ? 62.736 ? ? ? 1 1 1 1 C20 ? bmse000138 4 20 1 ? ? 62.736 ? ? ? 1 1 1 1 C6 ? bmse000138 4 21 1 ? ? 62.603 ? ? ? 1 1 1 1 C20 ? bmse000138 4 21 1 ? ? 62.603 ? ? ? 1 1 1 1 C6 ? bmse000138 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000138 4 2 ? ? bmse000138 4 3 ? ? bmse000138 4 4 ? ? bmse000138 4 5 ? ? bmse000138 4 6 ? ? bmse000138 4 7 ? ? bmse000138 4 8 ? ? bmse000138 4 9 ? ? bmse000138 4 10 ? ? bmse000138 4 11 ? ? bmse000138 4 12 ? ? bmse000138 4 13 ? ? bmse000138 4 14 ? ? bmse000138 4 15 ? ? bmse000138 4 16 ? ? bmse000138 4 17 ? ? bmse000138 4 18 ? ? bmse000138 4 19 ? ? bmse000138 4 20 ? ? bmse000138 4 21 ? ? bmse000138 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 114177832 ? Height bmse000138 4 2 80571984 ? Height bmse000138 4 3 94253880 ? Height bmse000138 4 4 50966708 ? Height bmse000138 4 5 65782444 ? Height bmse000138 4 6 113228784 ? Height bmse000138 4 7 172394992 ? Height bmse000138 4 8 178888592 ? Height bmse000138 4 9 117711464 ? Height bmse000138 4 10 101816664 ? Height bmse000138 4 11 106668112 ? Height bmse000138 4 12 130981464 ? Height bmse000138 4 13 70521648 ? Height bmse000138 4 14 73704760 ? Height bmse000138 4 15 71217816 ? Height bmse000138 4 16 85073744 ? Height bmse000138 4 17 99702680 ? Height bmse000138 4 18 63590680 ? Height bmse000138 4 19 89757280 ? Height bmse000138 4 20 74108224 ? Height bmse000138 4 21 52040488 ? Height bmse000138 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 105.302 ? bmse000138 4 2 1 105.275 ? bmse000138 4 3 1 98.485 ? bmse000138 4 4 1 94.553 ? bmse000138 4 5 1 81.424 ? bmse000138 4 6 1 81.290 ? bmse000138 4 7 1 78.724 ? bmse000138 4 8 1 78.213 ? bmse000138 4 9 1 77.539 ? bmse000138 4 10 1 77.008 ? bmse000138 4 11 1 76.623 ? bmse000138 4 12 1 75.896 ? bmse000138 4 13 1 74.061 ? bmse000138 4 14 1 73.955 ? bmse000138 4 15 1 72.849 ? bmse000138 4 16 1 72.191 ? bmse000138 4 17 1 72.172 ? bmse000138 4 18 1 63.305 ? bmse000138 4 19 1 63.285 ? bmse000138 4 20 1 62.749 ? bmse000138 4 21 1 62.622 ? bmse000138 4 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 bmse000138 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D 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" ? 29761.9047619048 ? ? bmse000138 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 ? ? bmse000138 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000138 5 2 ? ? bmse000138 5 3 ? ? bmse000138 5 4 ? ? bmse000138 5 5 ? ? bmse000138 5 6 ? ? bmse000138 5 7 ? ? bmse000138 5 8 ? ? bmse000138 5 9 ? ? bmse000138 5 10 ? ? bmse000138 5 11 ? ? bmse000138 5 12 ? ? bmse000138 5 13 ? ? bmse000138 5 14 ? ? bmse000138 5 15 ? ? bmse000138 5 16 ? ? bmse000138 5 17 ? ? bmse000138 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 1 105.279 ? ? ? ? bmse000138 5 2 1 105.254 ? ? ? ? bmse000138 5 3 1 98.463 ? ? ? ? bmse000138 5 4 1 94.531 ? ? ? ? bmse000138 5 5 1 81.406 ? ? ? ? bmse000138 5 6 1 81.265 ? ? ? ? bmse000138 5 7 1 78.704 ? ? ? ? bmse000138 5 8 1 78.189 ? ? ? ? bmse000138 5 9 1 77.517 ? ? ? ? bmse000138 5 10 1 76.992 ? ? ? ? bmse000138 5 11 1 76.600 ? ? ? ? bmse000138 5 12 1 75.879 ? ? ? ? bmse000138 5 13 1 74.043 ? ? ? ? bmse000138 5 14 1 73.933 ? ? ? ? bmse000138 5 15 1 72.828 ? ? ? ? bmse000138 5 16 1 72.170 ? ? ? ? bmse000138 5 17 1 72.151 ? ? ? ? bmse000138 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 ? ? 105.279 ? ? ? 1 1 1 1 C7 ? bmse000138 5 2 1 ? ? 105.254 ? ? ? 1 1 1 1 C7 ? bmse000138 5 3 1 ? ? 98.463 ? ? ? 1 1 1 1 C10 ? bmse000138 5 4 1 ? ? 94.531 ? ? ? 1 1 1 1 C10 ? bmse000138 5 5 1 ? ? 81.406 ? ? ? 1 1 1 1 C1 ? bmse000138 5 5 1 ? ? 81.406 ? ? ? 1 1 1 1 C13 ? bmse000138 5 5 1 ? ? 81.406 ? ? ? 1 1 1 1 C16 ? bmse000138 5 5 1 ? ? 81.406 ? ? ? 1 1 1 1 C17 ? bmse000138 5 5 1 ? ? 81.406 ? ? ? 1 1 1 1 C19 ? bmse000138 5 5 1 ? ? 81.406 ? ? ? 1 1 1 1 C2 ? bmse000138 5 5 1 ? ? 81.406 ? ? ? 1 1 1 1 C4 ? bmse000138 5 5 1 ? ? 81.406 ? ? ? 1 1 1 1 C8 ? bmse000138 5 6 1 ? ? 81.265 ? ? ? 1 1 1 1 C1 ? bmse000138 5 6 1 ? ? 81.265 ? ? ? 1 1 1 1 C13 ? bmse000138 5 6 1 ? ? 81.265 ? ? ? 1 1 1 1 C16 ? bmse000138 5 6 1 ? ? 81.265 ? ? ? 1 1 1 1 C17 ? bmse000138 5 6 1 ? ? 81.265 ? ? ? 1 1 1 1 C19 ? bmse000138 5 6 1 ? ? 81.265 ? ? ? 1 1 1 1 C2 ? bmse000138 5 6 1 ? ? 81.265 ? ? ? 1 1 1 1 C4 ? bmse000138 5 6 1 ? ? 81.265 ? ? ? 1 1 1 1 C8 ? bmse000138 5 7 1 ? ? 78.704 ? ? ? 1 1 1 1 C1 ? bmse000138 5 7 1 ? ? 78.704 ? ? ? 1 1 1 1 C13 ? bmse000138 5 7 1 ? ? 78.704 ? ? ? 1 1 1 1 C16 ? bmse000138 5 7 1 ? ? 78.704 ? ? ? 1 1 1 1 C17 ? bmse000138 5 7 1 ? ? 78.704 ? ? ? 1 1 1 1 C19 ? bmse000138 5 7 1 ? ? 78.704 ? ? ? 1 1 1 1 C2 ? bmse000138 5 7 1 ? ? 78.704 ? ? ? 1 1 1 1 C4 ? bmse000138 5 7 1 ? ? 78.704 ? ? ? 1 1 1 1 C8 ? bmse000138 5 8 1 ? ? 78.189 ? ? ? 1 1 1 1 C1 ? bmse000138 5 8 1 ? ? 78.189 ? ? ? 1 1 1 1 C13 ? bmse000138 5 8 1 ? ? 78.189 ? ? ? 1 1 1 1 C16 ? bmse000138 5 8 1 ? ? 78.189 ? ? ? 1 1 1 1 C17 ? bmse000138 5 8 1 ? ? 78.189 ? ? ? 1 1 1 1 C19 ? bmse000138 5 8 1 ? ? 78.189 ? ? ? 1 1 1 1 C2 ? bmse000138 5 8 1 ? ? 78.189 ? ? ? 1 1 1 1 C4 ? bmse000138 5 8 1 ? ? 78.189 ? ? ? 1 1 1 1 C8 ? bmse000138 5 9 1 ? ? 77.517 ? ? ? 1 1 1 1 C1 ? bmse000138 5 9 1 ? ? 77.517 ? ? ? 1 1 1 1 C13 ? bmse000138 5 9 1 ? ? 77.517 ? ? ? 1 1 1 1 C16 ? bmse000138 5 9 1 ? ? 77.517 ? ? ? 1 1 1 1 C17 ? bmse000138 5 9 1 ? ? 77.517 ? ? ? 1 1 1 1 C19 ? bmse000138 5 9 1 ? ? 77.517 ? ? ? 1 1 1 1 C2 ? bmse000138 5 9 1 ? ? 77.517 ? ? ? 1 1 1 1 C4 ? bmse000138 5 9 1 ? ? 77.517 ? ? ? 1 1 1 1 C8 ? bmse000138 5 10 1 ? ? 76.992 ? ? ? 1 1 1 1 C1 ? bmse000138 5 10 1 ? ? 76.992 ? ? ? 1 1 1 1 C13 ? bmse000138 5 10 1 ? ? 76.992 ? ? ? 1 1 1 1 C16 ? bmse000138 5 10 1 ? ? 76.992 ? ? ? 1 1 1 1 C17 ? bmse000138 5 10 1 ? ? 76.992 ? ? ? 1 1 1 1 C19 ? bmse000138 5 10 1 ? ? 76.992 ? ? ? 1 1 1 1 C2 ? bmse000138 5 10 1 ? ? 76.992 ? ? ? 1 1 1 1 C4 ? bmse000138 5 10 1 ? ? 76.992 ? ? ? 1 1 1 1 C8 ? bmse000138 5 11 1 ? ? 76.600 ? ? ? 1 1 1 1 C1 ? bmse000138 5 11 1 ? ? 76.600 ? ? ? 1 1 1 1 C13 ? bmse000138 5 11 1 ? ? 76.600 ? ? ? 1 1 1 1 C16 ? bmse000138 5 11 1 ? ? 76.600 ? ? ? 1 1 1 1 C17 ? bmse000138 5 11 1 ? ? 76.600 ? ? ? 1 1 1 1 C19 ? bmse000138 5 11 1 ? ? 76.600 ? ? ? 1 1 1 1 C2 ? bmse000138 5 11 1 ? ? 76.600 ? ? ? 1 1 1 1 C4 ? bmse000138 5 11 1 ? ? 76.600 ? ? ? 1 1 1 1 C8 ? bmse000138 5 12 1 ? ? 75.879 ? ? ? 1 1 1 1 C1 ? bmse000138 5 12 1 ? ? 75.879 ? ? ? 1 1 1 1 C13 ? bmse000138 5 12 1 ? ? 75.879 ? ? ? 1 1 1 1 C16 ? bmse000138 5 12 1 ? ? 75.879 ? ? ? 1 1 1 1 C17 ? bmse000138 5 12 1 ? ? 75.879 ? ? ? 1 1 1 1 C19 ? bmse000138 5 12 1 ? ? 75.879 ? ? ? 1 1 1 1 C2 ? bmse000138 5 12 1 ? ? 75.879 ? ? ? 1 1 1 1 C4 ? bmse000138 5 12 1 ? ? 75.879 ? ? ? 1 1 1 1 C8 ? bmse000138 5 13 1 ? ? 74.043 ? ? ? 1 1 1 1 C1 ? bmse000138 5 13 1 ? ? 74.043 ? ? ? 1 1 1 1 C13 ? bmse000138 5 13 1 ? ? 74.043 ? ? ? 1 1 1 1 C16 ? bmse000138 5 13 1 ? ? 74.043 ? ? ? 1 1 1 1 C17 ? bmse000138 5 13 1 ? ? 74.043 ? ? ? 1 1 1 1 C19 ? bmse000138 5 13 1 ? ? 74.043 ? ? ? 1 1 1 1 C2 ? bmse000138 5 13 1 ? ? 74.043 ? ? ? 1 1 1 1 C4 ? bmse000138 5 13 1 ? ? 74.043 ? ? ? 1 1 1 1 C8 ? bmse000138 5 14 1 ? ? 73.933 ? ? ? 1 1 1 1 C1 ? bmse000138 5 14 1 ? ? 73.933 ? ? ? 1 1 1 1 C13 ? bmse000138 5 14 1 ? ? 73.933 ? ? ? 1 1 1 1 C16 ? bmse000138 5 14 1 ? ? 73.933 ? ? ? 1 1 1 1 C17 ? bmse000138 5 14 1 ? ? 73.933 ? ? ? 1 1 1 1 C19 ? bmse000138 5 14 1 ? ? 73.933 ? ? ? 1 1 1 1 C2 ? bmse000138 5 14 1 ? ? 73.933 ? ? ? 1 1 1 1 C4 ? bmse000138 5 14 1 ? ? 73.933 ? ? ? 1 1 1 1 C8 ? bmse000138 5 15 1 ? ? 72.828 ? ? ? 1 1 1 1 C1 ? bmse000138 5 15 1 ? ? 72.828 ? ? ? 1 1 1 1 C13 ? bmse000138 5 15 1 ? ? 72.828 ? ? ? 1 1 1 1 C16 ? bmse000138 5 15 1 ? ? 72.828 ? ? ? 1 1 1 1 C17 ? bmse000138 5 15 1 ? ? 72.828 ? ? ? 1 1 1 1 C19 ? bmse000138 5 15 1 ? ? 72.828 ? ? ? 1 1 1 1 C2 ? bmse000138 5 15 1 ? ? 72.828 ? ? ? 1 1 1 1 C4 ? bmse000138 5 15 1 ? ? 72.828 ? ? ? 1 1 1 1 C8 ? bmse000138 5 16 1 ? ? 72.170 ? ? ? 1 1 1 1 C1 ? bmse000138 5 16 1 ? ? 72.170 ? ? ? 1 1 1 1 C13 ? bmse000138 5 16 1 ? ? 72.170 ? ? ? 1 1 1 1 C16 ? bmse000138 5 16 1 ? ? 72.170 ? ? ? 1 1 1 1 C17 ? bmse000138 5 16 1 ? ? 72.170 ? ? ? 1 1 1 1 C19 ? bmse000138 5 16 1 ? ? 72.170 ? ? ? 1 1 1 1 C2 ? bmse000138 5 16 1 ? ? 72.170 ? ? ? 1 1 1 1 C4 ? bmse000138 5 16 1 ? ? 72.170 ? ? ? 1 1 1 1 C8 ? bmse000138 5 17 1 ? ? 72.151 ? ? ? 1 1 1 1 C1 ? bmse000138 5 17 1 ? ? 72.151 ? ? ? 1 1 1 1 C13 ? bmse000138 5 17 1 ? ? 72.151 ? ? ? 1 1 1 1 C16 ? bmse000138 5 17 1 ? ? 72.151 ? ? ? 1 1 1 1 C17 ? bmse000138 5 17 1 ? ? 72.151 ? ? ? 1 1 1 1 C19 ? bmse000138 5 17 1 ? ? 72.151 ? ? ? 1 1 1 1 C2 ? bmse000138 5 17 1 ? ? 72.151 ? ? ? 1 1 1 1 C4 ? bmse000138 5 17 1 ? ? 72.151 ? ? ? 1 1 1 1 C8 ? bmse000138 5 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 bmse000138 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '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" ? 29761.9047619048 ? ? bmse000138 6 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 ? ? bmse000138 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000138 6 2 ? ? bmse000138 6 3 ? ? bmse000138 6 4 ? ? bmse000138 6 5 ? ? bmse000138 6 6 ? ? bmse000138 6 7 ? ? bmse000138 6 8 ? ? bmse000138 6 9 ? ? bmse000138 6 10 ? ? bmse000138 6 11 ? ? bmse000138 6 12 ? ? bmse000138 6 13 ? ? bmse000138 6 14 ? ? bmse000138 6 15 ? ? bmse000138 6 16 ? ? bmse000138 6 17 ? ? bmse000138 6 18 ? ? bmse000138 6 19 ? ? bmse000138 6 20 ? ? bmse000138 6 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 1 105.282 ? positive ? ? bmse000138 6 2 1 105.258 ? positive ? ? bmse000138 6 3 1 98.466 ? positive ? ? bmse000138 6 4 1 94.535 ? positive ? ? bmse000138 6 5 1 81.410 ? positive ? ? bmse000138 6 6 1 81.268 ? positive ? ? bmse000138 6 7 1 78.708 ? positive ? ? bmse000138 6 8 1 78.194 ? positive ? ? bmse000138 6 9 1 77.522 ? positive ? ? bmse000138 6 10 1 76.995 ? positive ? ? bmse000138 6 11 1 76.604 ? positive ? ? bmse000138 6 12 1 75.896 ? positive ? ? bmse000138 6 13 1 75.882 ? positive ? ? bmse000138 6 14 1 74.047 ? positive ? ? bmse000138 6 15 1 73.937 ? positive ? ? bmse000138 6 16 1 72.833 ? positive ? ? bmse000138 6 17 1 72.175 ? positive ? ? bmse000138 6 18 1 72.154 ? positive ? ? bmse000138 6 19 1 63.272 ? negative ? ? bmse000138 6 20 1 62.737 ? negative ? ? bmse000138 6 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 ? ? 105.282 ? ? ? 1 1 1 1 C7 ? bmse000138 6 2 1 ? ? 105.258 ? ? ? 1 1 1 1 C7 ? bmse000138 6 3 1 ? ? 98.466 ? ? ? 1 1 1 1 C10 ? bmse000138 6 4 1 ? ? 94.535 ? ? ? 1 1 1 1 C10 ? bmse000138 6 5 1 ? ? 81.410 ? ? ? 1 1 1 1 C1 ? bmse000138 6 5 1 ? ? 81.410 ? ? ? 1 1 1 1 C13 ? bmse000138 6 5 1 ? ? 81.410 ? ? ? 1 1 1 1 C16 ? bmse000138 6 5 1 ? ? 81.410 ? ? ? 1 1 1 1 C17 ? bmse000138 6 5 1 ? ? 81.410 ? ? ? 1 1 1 1 C19 ? bmse000138 6 5 1 ? ? 81.410 ? ? ? 1 1 1 1 C2 ? bmse000138 6 5 1 ? ? 81.410 ? ? ? 1 1 1 1 C4 ? bmse000138 6 5 1 ? ? 81.410 ? ? ? 1 1 1 1 C8 ? bmse000138 6 6 1 ? ? 81.268 ? ? ? 1 1 1 1 C1 ? bmse000138 6 6 1 ? ? 81.268 ? ? ? 1 1 1 1 C13 ? bmse000138 6 6 1 ? ? 81.268 ? ? ? 1 1 1 1 C16 ? bmse000138 6 6 1 ? ? 81.268 ? ? ? 1 1 1 1 C17 ? bmse000138 6 6 1 ? ? 81.268 ? ? ? 1 1 1 1 C19 ? bmse000138 6 6 1 ? ? 81.268 ? ? ? 1 1 1 1 C2 ? bmse000138 6 6 1 ? ? 81.268 ? ? ? 1 1 1 1 C4 ? bmse000138 6 6 1 ? ? 81.268 ? ? ? 1 1 1 1 C8 ? bmse000138 6 7 1 ? ? 78.708 ? ? ? 1 1 1 1 C1 ? bmse000138 6 7 1 ? ? 78.708 ? ? ? 1 1 1 1 C13 ? bmse000138 6 7 1 ? ? 78.708 ? ? ? 1 1 1 1 C16 ? bmse000138 6 7 1 ? ? 78.708 ? ? ? 1 1 1 1 C17 ? bmse000138 6 7 1 ? ? 78.708 ? ? ? 1 1 1 1 C19 ? bmse000138 6 7 1 ? ? 78.708 ? ? ? 1 1 1 1 C2 ? bmse000138 6 7 1 ? ? 78.708 ? ? ? 1 1 1 1 C4 ? bmse000138 6 7 1 ? ? 78.708 ? ? ? 1 1 1 1 C8 ? bmse000138 6 8 1 ? ? 78.194 ? ? ? 1 1 1 1 C1 ? bmse000138 6 8 1 ? ? 78.194 ? ? ? 1 1 1 1 C13 ? bmse000138 6 8 1 ? ? 78.194 ? ? ? 1 1 1 1 C16 ? bmse000138 6 8 1 ? ? 78.194 ? ? ? 1 1 1 1 C17 ? bmse000138 6 8 1 ? ? 78.194 ? ? ? 1 1 1 1 C19 ? bmse000138 6 8 1 ? ? 78.194 ? ? ? 1 1 1 1 C2 ? bmse000138 6 8 1 ? ? 78.194 ? ? ? 1 1 1 1 C4 ? bmse000138 6 8 1 ? ? 78.194 ? ? ? 1 1 1 1 C8 ? bmse000138 6 9 1 ? ? 77.522 ? ? ? 1 1 1 1 C1 ? bmse000138 6 9 1 ? ? 77.522 ? ? ? 1 1 1 1 C13 ? bmse000138 6 9 1 ? ? 77.522 ? ? ? 1 1 1 1 C16 ? bmse000138 6 9 1 ? ? 77.522 ? ? ? 1 1 1 1 C17 ? bmse000138 6 9 1 ? ? 77.522 ? ? ? 1 1 1 1 C19 ? bmse000138 6 9 1 ? ? 77.522 ? ? ? 1 1 1 1 C2 ? bmse000138 6 9 1 ? ? 77.522 ? ? ? 1 1 1 1 C4 ? bmse000138 6 9 1 ? ? 77.522 ? ? ? 1 1 1 1 C8 ? bmse000138 6 10 1 ? ? 76.995 ? ? ? 1 1 1 1 C1 ? bmse000138 6 10 1 ? ? 76.995 ? ? ? 1 1 1 1 C13 ? bmse000138 6 10 1 ? ? 76.995 ? ? ? 1 1 1 1 C16 ? bmse000138 6 10 1 ? ? 76.995 ? ? ? 1 1 1 1 C17 ? bmse000138 6 10 1 ? ? 76.995 ? ? ? 1 1 1 1 C19 ? bmse000138 6 10 1 ? ? 76.995 ? ? ? 1 1 1 1 C2 ? bmse000138 6 10 1 ? ? 76.995 ? ? ? 1 1 1 1 C4 ? bmse000138 6 10 1 ? ? 76.995 ? ? ? 1 1 1 1 C8 ? bmse000138 6 11 1 ? ? 76.604 ? ? ? 1 1 1 1 C1 ? bmse000138 6 11 1 ? ? 76.604 ? ? ? 1 1 1 1 C13 ? bmse000138 6 11 1 ? ? 76.604 ? ? ? 1 1 1 1 C16 ? bmse000138 6 11 1 ? ? 76.604 ? ? ? 1 1 1 1 C17 ? bmse000138 6 11 1 ? ? 76.604 ? ? ? 1 1 1 1 C19 ? bmse000138 6 11 1 ? ? 76.604 ? ? ? 1 1 1 1 C2 ? bmse000138 6 11 1 ? ? 76.604 ? ? ? 1 1 1 1 C4 ? bmse000138 6 11 1 ? ? 76.604 ? ? ? 1 1 1 1 C8 ? bmse000138 6 12 1 ? ? 75.896 ? ? ? 1 1 1 1 C1 ? bmse000138 6 12 1 ? ? 75.896 ? ? ? 1 1 1 1 C13 ? bmse000138 6 12 1 ? ? 75.896 ? ? ? 1 1 1 1 C16 ? bmse000138 6 12 1 ? ? 75.896 ? ? ? 1 1 1 1 C17 ? bmse000138 6 12 1 ? ? 75.896 ? ? ? 1 1 1 1 C19 ? bmse000138 6 12 1 ? ? 75.896 ? ? ? 1 1 1 1 C2 ? bmse000138 6 12 1 ? ? 75.896 ? ? ? 1 1 1 1 C4 ? bmse000138 6 12 1 ? ? 75.896 ? ? ? 1 1 1 1 C8 ? bmse000138 6 13 1 ? ? 75.882 ? ? ? 1 1 1 1 C1 ? bmse000138 6 13 1 ? ? 75.882 ? ? ? 1 1 1 1 C13 ? bmse000138 6 13 1 ? ? 75.882 ? ? ? 1 1 1 1 C16 ? bmse000138 6 13 1 ? ? 75.882 ? ? ? 1 1 1 1 C17 ? bmse000138 6 13 1 ? ? 75.882 ? ? ? 1 1 1 1 C19 ? bmse000138 6 13 1 ? ? 75.882 ? ? ? 1 1 1 1 C2 ? bmse000138 6 13 1 ? ? 75.882 ? ? ? 1 1 1 1 C4 ? bmse000138 6 13 1 ? ? 75.882 ? ? ? 1 1 1 1 C8 ? bmse000138 6 14 1 ? ? 74.047 ? ? ? 1 1 1 1 C1 ? bmse000138 6 14 1 ? ? 74.047 ? ? ? 1 1 1 1 C13 ? bmse000138 6 14 1 ? ? 74.047 ? ? ? 1 1 1 1 C16 ? bmse000138 6 14 1 ? ? 74.047 ? ? ? 1 1 1 1 C17 ? bmse000138 6 14 1 ? ? 74.047 ? ? ? 1 1 1 1 C19 ? bmse000138 6 14 1 ? ? 74.047 ? ? ? 1 1 1 1 C2 ? bmse000138 6 14 1 ? ? 74.047 ? ? ? 1 1 1 1 C4 ? bmse000138 6 14 1 ? ? 74.047 ? ? ? 1 1 1 1 C8 ? bmse000138 6 15 1 ? ? 73.937 ? ? ? 1 1 1 1 C1 ? bmse000138 6 15 1 ? ? 73.937 ? ? ? 1 1 1 1 C13 ? bmse000138 6 15 1 ? ? 73.937 ? ? ? 1 1 1 1 C16 ? bmse000138 6 15 1 ? ? 73.937 ? ? ? 1 1 1 1 C17 ? bmse000138 6 15 1 ? ? 73.937 ? ? ? 1 1 1 1 C19 ? bmse000138 6 15 1 ? ? 73.937 ? ? ? 1 1 1 1 C2 ? bmse000138 6 15 1 ? ? 73.937 ? ? ? 1 1 1 1 C4 ? bmse000138 6 15 1 ? ? 73.937 ? ? ? 1 1 1 1 C8 ? bmse000138 6 16 1 ? ? 72.833 ? ? ? 1 1 1 1 C1 ? bmse000138 6 16 1 ? ? 72.833 ? ? ? 1 1 1 1 C13 ? bmse000138 6 16 1 ? ? 72.833 ? ? ? 1 1 1 1 C16 ? bmse000138 6 16 1 ? ? 72.833 ? ? ? 1 1 1 1 C17 ? bmse000138 6 16 1 ? ? 72.833 ? ? ? 1 1 1 1 C19 ? bmse000138 6 16 1 ? ? 72.833 ? ? ? 1 1 1 1 C2 ? bmse000138 6 16 1 ? ? 72.833 ? ? ? 1 1 1 1 C4 ? bmse000138 6 16 1 ? ? 72.833 ? ? ? 1 1 1 1 C8 ? bmse000138 6 17 1 ? ? 72.175 ? ? ? 1 1 1 1 C1 ? bmse000138 6 17 1 ? ? 72.175 ? ? ? 1 1 1 1 C13 ? bmse000138 6 17 1 ? ? 72.175 ? ? ? 1 1 1 1 C16 ? bmse000138 6 17 1 ? ? 72.175 ? ? ? 1 1 1 1 C17 ? bmse000138 6 17 1 ? ? 72.175 ? ? ? 1 1 1 1 C19 ? bmse000138 6 17 1 ? ? 72.175 ? ? ? 1 1 1 1 C2 ? bmse000138 6 17 1 ? ? 72.175 ? ? ? 1 1 1 1 C4 ? bmse000138 6 17 1 ? ? 72.175 ? ? ? 1 1 1 1 C8 ? bmse000138 6 18 1 ? ? 72.154 ? ? ? 1 1 1 1 C1 ? bmse000138 6 18 1 ? ? 72.154 ? ? ? 1 1 1 1 C13 ? bmse000138 6 18 1 ? ? 72.154 ? ? ? 1 1 1 1 C16 ? bmse000138 6 18 1 ? ? 72.154 ? ? ? 1 1 1 1 C17 ? bmse000138 6 18 1 ? ? 72.154 ? ? ? 1 1 1 1 C19 ? bmse000138 6 18 1 ? ? 72.154 ? ? ? 1 1 1 1 C2 ? bmse000138 6 18 1 ? ? 72.154 ? ? ? 1 1 1 1 C4 ? bmse000138 6 18 1 ? ? 72.154 ? ? ? 1 1 1 1 C8 ? bmse000138 6 19 1 ? ? 63.272 ? ? ? 1 1 1 1 C20 ? bmse000138 6 19 1 ? ? 63.272 ? ? ? 1 1 1 1 C6 ? bmse000138 6 20 1 ? ? 62.737 ? ? ? 1 1 1 1 C20 ? bmse000138 6 20 1 ? ? 62.737 ? ? ? 1 1 1 1 C6 ? bmse000138 6 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 bmse000138 _Spectral_peak_list.ID 7 _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 8 _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" ? 6493.50649350649 ? ? bmse000138 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000138 7 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 ? ? bmse000138 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000138 7 2 ? ? bmse000138 7 3 ? ? bmse000138 7 4 ? ? bmse000138 7 5 ? ? bmse000138 7 6 ? ? bmse000138 7 7 ? ? bmse000138 7 8 ? ? bmse000138 7 9 ? ? bmse000138 7 10 ? ? bmse000138 7 11 ? ? bmse000138 7 12 ? ? bmse000138 7 13 ? ? bmse000138 7 14 ? ? bmse000138 7 15 ? ? bmse000138 7 16 ? ? bmse000138 7 17 ? ? bmse000138 7 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 4.501 ? ? ? 1JCH bmse000138 7 1 2 105.180 ? ? ? 1JCH bmse000138 7 2 1 4.652 ? ? ? 1JCH bmse000138 7 2 2 98.383 ? ? ? 1JCH bmse000138 7 3 1 5.216 ? ? ? 1JCH bmse000138 7 3 2 94.449 ? ? ? 1JCH bmse000138 7 4 1 3.632 ? ? ? 1JCH bmse000138 7 4 2 81.233 ? ? ? 1JCH bmse000138 7 5 1 3.484 ? ? ? 1JCH bmse000138 7 5 2 78.441 ? ? ? 1JCH bmse000138 7 6 1 3.608 ? ? ? 1JCH bmse000138 7 6 2 77.210 ? ? ? 1JCH bmse000138 7 7 1 3.273 ? ? ? 1JCH bmse000138 7 7 2 76.534 ? ? ? 1JCH bmse000138 7 8 1 3.306 ? ? ? 1JCH bmse000138 7 8 2 75.826 ? ? ? 1JCH bmse000138 7 9 1 3.809 ? ? ? 1JCH bmse000138 7 9 2 74.009 ? ? ? 1JCH bmse000138 7 10 1 3.567 ? ? ? 1JCH bmse000138 7 10 2 73.859 ? ? ? 1JCH bmse000138 7 11 1 3.938 ? ? ? 1JCH bmse000138 7 11 2 72.798 ? ? ? 1JCH bmse000138 7 12 1 3.413 ? ? ? 1JCH bmse000138 7 12 2 72.108 ? ? ? 1JCH bmse000138 7 13 1 3.903 ? ? ? 1JCH bmse000138 7 13 2 63.220 ? ? ? 1JCH bmse000138 7 14 1 3.729 ? ? ? 1JCH bmse000138 7 14 2 63.225 ? ? ? 1JCH bmse000138 7 15 1 3.799 ? ? ? 1JCH bmse000138 7 15 2 62.667 ? ? ? 1JCH bmse000138 7 16 1 3.940 ? ? ? 1JCH bmse000138 7 16 2 62.662 ? ? ? 1JCH bmse000138 7 17 1 3.861 ? ? ? 1JCH bmse000138 7 17 2 62.503 ? ? ? 1JCH bmse000138 7 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 ? ? 4.501 ? ? ? 1 1 1 1 H29 ? bmse000138 7 1 2 ? ? 105.180 ? ? ? 1 1 1 1 C7 ? bmse000138 7 2 1 ? ? 4.652 ? ? ? 1 1 1 1 H32 ? bmse000138 7 2 2 ? ? 98.383 ? ? ? 1 1 1 1 C10 ? bmse000138 7 3 1 ? ? 5.216 ? ? ? 1 1 1 1 H32 ? bmse000138 7 3 2 ? ? 94.449 ? ? ? 1 1 1 1 C10 ? bmse000138 7 4 1 ? ? 3.632 ? ? ? 1 1 1 1 H24 ? bmse000138 7 4 1 ? ? 3.632 ? ? ? 1 1 1 1 H25 ? bmse000138 7 4 1 ? ? 3.632 ? ? ? 1 1 1 1 H26 ? bmse000138 7 4 1 ? ? 3.632 ? ? ? 1 1 1 1 H30 ? bmse000138 7 4 1 ? ? 3.632 ? ? ? 1 1 1 1 H34 ? bmse000138 7 4 1 ? ? 3.632 ? ? ? 1 1 1 1 H37 ? bmse000138 7 4 1 ? ? 3.632 ? ? ? 1 1 1 1 H38 ? bmse000138 7 4 1 ? ? 3.632 ? ? ? 1 1 1 1 H40 ? bmse000138 7 4 2 ? ? 81.233 ? ? ? 1 1 1 1 C1 ? bmse000138 7 4 2 ? ? 81.233 ? ? ? 1 1 1 1 C13 ? bmse000138 7 4 2 ? ? 81.233 ? ? ? 1 1 1 1 C16 ? bmse000138 7 4 2 ? ? 81.233 ? ? ? 1 1 1 1 C17 ? bmse000138 7 4 2 ? ? 81.233 ? ? ? 1 1 1 1 C19 ? bmse000138 7 4 2 ? ? 81.233 ? ? ? 1 1 1 1 C2 ? bmse000138 7 4 2 ? ? 81.233 ? ? ? 1 1 1 1 C4 ? bmse000138 7 4 2 ? ? 81.233 ? ? ? 1 1 1 1 C8 ? bmse000138 7 5 1 ? ? 3.484 ? ? ? 1 1 1 1 H24 ? bmse000138 7 5 1 ? ? 3.484 ? ? ? 1 1 1 1 H25 ? bmse000138 7 5 1 ? ? 3.484 ? ? ? 1 1 1 1 H26 ? bmse000138 7 5 1 ? ? 3.484 ? ? ? 1 1 1 1 H30 ? bmse000138 7 5 1 ? ? 3.484 ? ? ? 1 1 1 1 H34 ? bmse000138 7 5 1 ? ? 3.484 ? ? ? 1 1 1 1 H37 ? bmse000138 7 5 1 ? ? 3.484 ? ? ? 1 1 1 1 H38 ? bmse000138 7 5 1 ? ? 3.484 ? ? ? 1 1 1 1 H40 ? bmse000138 7 5 2 ? ? 78.441 ? ? ? 1 1 1 1 C1 ? bmse000138 7 5 2 ? ? 78.441 ? ? ? 1 1 1 1 C13 ? bmse000138 7 5 2 ? ? 78.441 ? ? ? 1 1 1 1 C16 ? bmse000138 7 5 2 ? ? 78.441 ? ? ? 1 1 1 1 C17 ? bmse000138 7 5 2 ? ? 78.441 ? ? ? 1 1 1 1 C19 ? bmse000138 7 5 2 ? ? 78.441 ? ? ? 1 1 1 1 C2 ? bmse000138 7 5 2 ? ? 78.441 ? ? ? 1 1 1 1 C4 ? bmse000138 7 5 2 ? ? 78.441 ? ? ? 1 1 1 1 C8 ? bmse000138 7 6 1 ? ? 3.608 ? ? ? 1 1 1 1 H24 ? bmse000138 7 6 1 ? ? 3.608 ? ? ? 1 1 1 1 H25 ? bmse000138 7 6 1 ? ? 3.608 ? ? ? 1 1 1 1 H26 ? bmse000138 7 6 1 ? ? 3.608 ? ? ? 1 1 1 1 H30 ? bmse000138 7 6 1 ? ? 3.608 ? ? ? 1 1 1 1 H34 ? bmse000138 7 6 1 ? ? 3.608 ? ? ? 1 1 1 1 H37 ? bmse000138 7 6 1 ? ? 3.608 ? ? ? 1 1 1 1 H38 ? bmse000138 7 6 1 ? ? 3.608 ? ? ? 1 1 1 1 H40 ? bmse000138 7 6 2 ? ? 77.210 ? ? ? 1 1 1 1 C1 ? bmse000138 7 6 2 ? ? 77.210 ? ? ? 1 1 1 1 C13 ? bmse000138 7 6 2 ? ? 77.210 ? ? ? 1 1 1 1 C16 ? bmse000138 7 6 2 ? ? 77.210 ? ? ? 1 1 1 1 C17 ? bmse000138 7 6 2 ? ? 77.210 ? ? ? 1 1 1 1 C19 ? bmse000138 7 6 2 ? ? 77.210 ? ? ? 1 1 1 1 C2 ? bmse000138 7 6 2 ? ? 77.210 ? ? ? 1 1 1 1 C4 ? bmse000138 7 6 2 ? ? 77.210 ? ? ? 1 1 1 1 C8 ? bmse000138 7 7 1 ? ? 3.273 ? ? ? 1 1 1 1 H24 ? bmse000138 7 7 1 ? ? 3.273 ? ? ? 1 1 1 1 H25 ? bmse000138 7 7 1 ? ? 3.273 ? ? ? 1 1 1 1 H26 ? bmse000138 7 7 1 ? ? 3.273 ? ? ? 1 1 1 1 H30 ? bmse000138 7 7 1 ? ? 3.273 ? ? ? 1 1 1 1 H34 ? bmse000138 7 7 1 ? ? 3.273 ? ? ? 1 1 1 1 H37 ? bmse000138 7 7 1 ? ? 3.273 ? ? ? 1 1 1 1 H38 ? bmse000138 7 7 1 ? ? 3.273 ? ? ? 1 1 1 1 H40 ? bmse000138 7 7 2 ? ? 76.534 ? ? ? 1 1 1 1 C1 ? bmse000138 7 7 2 ? ? 76.534 ? ? ? 1 1 1 1 C13 ? bmse000138 7 7 2 ? ? 76.534 ? ? ? 1 1 1 1 C16 ? bmse000138 7 7 2 ? ? 76.534 ? ? ? 1 1 1 1 C17 ? bmse000138 7 7 2 ? ? 76.534 ? ? ? 1 1 1 1 C19 ? bmse000138 7 7 2 ? ? 76.534 ? ? ? 1 1 1 1 C2 ? bmse000138 7 7 2 ? ? 76.534 ? ? ? 1 1 1 1 C4 ? bmse000138 7 7 2 ? ? 76.534 ? ? ? 1 1 1 1 C8 ? bmse000138 7 8 1 ? ? 3.306 ? ? ? 1 1 1 1 H24 ? bmse000138 7 8 1 ? ? 3.306 ? ? ? 1 1 1 1 H25 ? bmse000138 7 8 1 ? ? 3.306 ? ? ? 1 1 1 1 H26 ? bmse000138 7 8 1 ? ? 3.306 ? ? ? 1 1 1 1 H30 ? bmse000138 7 8 1 ? ? 3.306 ? ? ? 1 1 1 1 H34 ? bmse000138 7 8 1 ? ? 3.306 ? ? ? 1 1 1 1 H37 ? bmse000138 7 8 1 ? ? 3.306 ? ? ? 1 1 1 1 H38 ? bmse000138 7 8 1 ? ? 3.306 ? ? ? 1 1 1 1 H40 ? bmse000138 7 8 2 ? ? 75.826 ? ? ? 1 1 1 1 C1 ? bmse000138 7 8 2 ? ? 75.826 ? ? ? 1 1 1 1 C13 ? bmse000138 7 8 2 ? ? 75.826 ? ? ? 1 1 1 1 C16 ? bmse000138 7 8 2 ? ? 75.826 ? ? ? 1 1 1 1 C17 ? bmse000138 7 8 2 ? ? 75.826 ? ? ? 1 1 1 1 C19 ? bmse000138 7 8 2 ? ? 75.826 ? ? ? 1 1 1 1 C2 ? bmse000138 7 8 2 ? ? 75.826 ? ? ? 1 1 1 1 C4 ? bmse000138 7 8 2 ? ? 75.826 ? ? ? 1 1 1 1 C8 ? bmse000138 7 9 1 ? ? 3.809 ? ? ? 1 1 1 1 H24 ? bmse000138 7 9 1 ? ? 3.809 ? ? ? 1 1 1 1 H25 ? bmse000138 7 9 1 ? ? 3.809 ? ? ? 1 1 1 1 H26 ? bmse000138 7 9 1 ? ? 3.809 ? ? ? 1 1 1 1 H30 ? bmse000138 7 9 1 ? ? 3.809 ? ? ? 1 1 1 1 H34 ? bmse000138 7 9 1 ? ? 3.809 ? ? ? 1 1 1 1 H37 ? bmse000138 7 9 1 ? ? 3.809 ? ? ? 1 1 1 1 H38 ? bmse000138 7 9 1 ? ? 3.809 ? ? ? 1 1 1 1 H40 ? bmse000138 7 9 2 ? ? 74.009 ? ? ? 1 1 1 1 C1 ? bmse000138 7 9 2 ? ? 74.009 ? ? ? 1 1 1 1 C13 ? bmse000138 7 9 2 ? ? 74.009 ? ? ? 1 1 1 1 C16 ? bmse000138 7 9 2 ? ? 74.009 ? ? ? 1 1 1 1 C17 ? bmse000138 7 9 2 ? ? 74.009 ? ? ? 1 1 1 1 C19 ? bmse000138 7 9 2 ? ? 74.009 ? ? ? 1 1 1 1 C2 ? bmse000138 7 9 2 ? ? 74.009 ? ? ? 1 1 1 1 C4 ? bmse000138 7 9 2 ? ? 74.009 ? ? ? 1 1 1 1 C8 ? bmse000138 7 10 1 ? ? 3.567 ? ? ? 1 1 1 1 H24 ? bmse000138 7 10 1 ? ? 3.567 ? ? ? 1 1 1 1 H25 ? bmse000138 7 10 1 ? ? 3.567 ? ? ? 1 1 1 1 H26 ? bmse000138 7 10 1 ? ? 3.567 ? ? ? 1 1 1 1 H30 ? bmse000138 7 10 1 ? ? 3.567 ? ? ? 1 1 1 1 H34 ? bmse000138 7 10 1 ? ? 3.567 ? ? ? 1 1 1 1 H37 ? bmse000138 7 10 1 ? ? 3.567 ? ? ? 1 1 1 1 H38 ? bmse000138 7 10 1 ? ? 3.567 ? ? ? 1 1 1 1 H40 ? bmse000138 7 10 2 ? ? 73.859 ? ? ? 1 1 1 1 C1 ? bmse000138 7 10 2 ? ? 73.859 ? ? ? 1 1 1 1 C13 ? bmse000138 7 10 2 ? ? 73.859 ? ? ? 1 1 1 1 C16 ? bmse000138 7 10 2 ? ? 73.859 ? ? ? 1 1 1 1 C17 ? bmse000138 7 10 2 ? ? 73.859 ? ? ? 1 1 1 1 C19 ? bmse000138 7 10 2 ? ? 73.859 ? ? ? 1 1 1 1 C2 ? bmse000138 7 10 2 ? ? 73.859 ? ? ? 1 1 1 1 C4 ? bmse000138 7 10 2 ? ? 73.859 ? ? ? 1 1 1 1 C8 ? bmse000138 7 11 1 ? ? 3.938 ? ? ? 1 1 1 1 H24 ? bmse000138 7 11 1 ? ? 3.938 ? ? ? 1 1 1 1 H25 ? bmse000138 7 11 1 ? ? 3.938 ? ? ? 1 1 1 1 H26 ? bmse000138 7 11 1 ? ? 3.938 ? ? ? 1 1 1 1 H30 ? bmse000138 7 11 1 ? ? 3.938 ? ? ? 1 1 1 1 H34 ? bmse000138 7 11 1 ? ? 3.938 ? ? ? 1 1 1 1 H37 ? bmse000138 7 11 1 ? ? 3.938 ? ? ? 1 1 1 1 H38 ? bmse000138 7 11 1 ? ? 3.938 ? ? ? 1 1 1 1 H40 ? bmse000138 7 11 2 ? ? 72.798 ? ? ? 1 1 1 1 C1 ? bmse000138 7 11 2 ? ? 72.798 ? ? ? 1 1 1 1 C13 ? bmse000138 7 11 2 ? ? 72.798 ? ? ? 1 1 1 1 C16 ? bmse000138 7 11 2 ? ? 72.798 ? ? ? 1 1 1 1 C17 ? bmse000138 7 11 2 ? ? 72.798 ? ? ? 1 1 1 1 C19 ? bmse000138 7 11 2 ? ? 72.798 ? ? ? 1 1 1 1 C2 ? bmse000138 7 11 2 ? ? 72.798 ? ? ? 1 1 1 1 C4 ? bmse000138 7 11 2 ? ? 72.798 ? ? ? 1 1 1 1 C8 ? bmse000138 7 12 1 ? ? 3.413 ? ? ? 1 1 1 1 H24 ? bmse000138 7 12 1 ? ? 3.413 ? ? ? 1 1 1 1 H25 ? bmse000138 7 12 1 ? ? 3.413 ? ? ? 1 1 1 1 H26 ? bmse000138 7 12 1 ? ? 3.413 ? ? ? 1 1 1 1 H30 ? bmse000138 7 12 1 ? ? 3.413 ? ? ? 1 1 1 1 H34 ? bmse000138 7 12 1 ? ? 3.413 ? ? ? 1 1 1 1 H37 ? bmse000138 7 12 1 ? ? 3.413 ? ? ? 1 1 1 1 H38 ? bmse000138 7 12 1 ? ? 3.413 ? ? ? 1 1 1 1 H40 ? bmse000138 7 12 2 ? ? 72.108 ? ? ? 1 1 1 1 C1 ? bmse000138 7 12 2 ? ? 72.108 ? ? ? 1 1 1 1 C13 ? bmse000138 7 12 2 ? ? 72.108 ? ? ? 1 1 1 1 C16 ? bmse000138 7 12 2 ? ? 72.108 ? ? ? 1 1 1 1 C17 ? bmse000138 7 12 2 ? ? 72.108 ? ? ? 1 1 1 1 C19 ? bmse000138 7 12 2 ? ? 72.108 ? ? ? 1 1 1 1 C2 ? bmse000138 7 12 2 ? ? 72.108 ? ? ? 1 1 1 1 C4 ? bmse000138 7 12 2 ? ? 72.108 ? ? ? 1 1 1 1 C8 ? bmse000138 7 13 1 ? ? 3.903 ? ? ? 1 1 1 1 H27 ? bmse000138 7 13 1 ? ? 3.903 ? ? ? 1 1 1 1 H28 ? bmse000138 7 13 1 ? ? 3.903 ? ? ? 1 1 1 1 H41 ? bmse000138 7 13 1 ? ? 3.903 ? ? ? 1 1 1 1 H42 ? bmse000138 7 13 2 ? ? 63.220 ? ? ? 1 1 1 1 C20 ? bmse000138 7 13 2 ? ? 63.220 ? ? ? 1 1 1 1 C6 ? bmse000138 7 14 1 ? ? 3.729 ? ? ? 1 1 1 1 H27 ? bmse000138 7 14 1 ? ? 3.729 ? ? ? 1 1 1 1 H28 ? bmse000138 7 14 1 ? ? 3.729 ? ? ? 1 1 1 1 H41 ? bmse000138 7 14 1 ? ? 3.729 ? ? ? 1 1 1 1 H42 ? bmse000138 7 14 2 ? ? 63.225 ? ? ? 1 1 1 1 C20 ? bmse000138 7 14 2 ? ? 63.225 ? ? ? 1 1 1 1 C6 ? bmse000138 7 15 1 ? ? 3.799 ? ? ? 1 1 1 1 H27 ? bmse000138 7 15 1 ? ? 3.799 ? ? ? 1 1 1 1 H28 ? bmse000138 7 15 1 ? ? 3.799 ? ? ? 1 1 1 1 H41 ? bmse000138 7 15 1 ? ? 3.799 ? ? ? 1 1 1 1 H42 ? bmse000138 7 15 2 ? ? 62.667 ? ? ? 1 1 1 1 C20 ? bmse000138 7 15 2 ? ? 62.667 ? ? ? 1 1 1 1 C6 ? bmse000138 7 16 1 ? ? 3.940 ? ? ? 1 1 1 1 H27 ? bmse000138 7 16 1 ? ? 3.940 ? ? ? 1 1 1 1 H28 ? bmse000138 7 16 1 ? ? 3.940 ? ? ? 1 1 1 1 H41 ? bmse000138 7 16 1 ? ? 3.940 ? ? ? 1 1 1 1 H42 ? bmse000138 7 16 2 ? ? 62.662 ? ? ? 1 1 1 1 C20 ? bmse000138 7 16 2 ? ? 62.662 ? ? ? 1 1 1 1 C6 ? bmse000138 7 17 1 ? ? 3.861 ? ? ? 1 1 1 1 H27 ? bmse000138 7 17 1 ? ? 3.861 ? ? ? 1 1 1 1 H28 ? bmse000138 7 17 1 ? ? 3.861 ? ? ? 1 1 1 1 H41 ? bmse000138 7 17 1 ? ? 3.861 ? ? ? 1 1 1 1 H42 ? bmse000138 7 17 2 ? ? 62.503 ? ? ? 1 1 1 1 C20 ? bmse000138 7 17 2 ? ? 62.503 ? ? ? 1 1 1 1 C6 ? bmse000138 7 stop_ save_