data_bmse000910 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000910 _Entry.Title mannobiose _Entry.Version_type update _Entry.Submission_date 2012-02-28 _Entry.Accession_date 2012-02-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000910 _Entry.BMRB_internal_directory_name mannobiose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000910 2 Mark Anderson E. bmse000910 3 John Markley L. bmse000910 4 Melanie Ulrich E. bmse000910 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000910 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000910 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000910 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 bmse000910 '1H chemical shifts' 65 bmse000910 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-02-28 2012-02-28 original BMRB 'Original spectra from MMC' bmse000910 2 . . 2012-03-30 2012-02-28 update BMRB 'removed existing spectral peaks' bmse000910 3 . . 2012-03-30 2012-02-28 update BMRB 'Updating or adding transitions and assignments - again' bmse000910 4 . . 2012-07-24 2012-02-28 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000910 5 . . 2012-09-13 2012-02-28 update BMRB 'Added PubChem SID 144080911 to database loop' bmse000910 6 . . 2012-09-18 2012-02-28 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000910 7 . . 2012-10-17 2012-02-28 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000910 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000910 9 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000910 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000910 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000910 1 2 T. Barrett T. ? bmse000910 1 3 D. Benson D. A. bmse000910 1 4 S. Bryant S. H. bmse000910 1 5 K. Canese K. ? bmse000910 1 6 V. Chetvenin V. ? bmse000910 1 7 D. Church D. M. bmse000910 1 8 M. DiCuccio M. ? bmse000910 1 9 R. Edgar R. ? bmse000910 1 10 S. Federhen S. ? bmse000910 1 11 L. Geer L. Y. bmse000910 1 12 W. Helmberg W. ? bmse000910 1 13 Y. Kapustin Y. ? bmse000910 1 14 D. Kenton D. L. bmse000910 1 15 O. Khovayko O. ? bmse000910 1 16 D. Lipman D. J. bmse000910 1 17 T. Madden T. L. bmse000910 1 18 D. Maglott D. R. bmse000910 1 19 J. Ostell J. ? bmse000910 1 20 K. Pruitt K. D. bmse000910 1 21 G. Schuler G. D. bmse000910 1 22 L. Schriml L. M. bmse000910 1 23 E. Sequeira E. ? bmse000910 1 24 S. Sherry S. T. bmse000910 1 25 K. Sirotkin K. ? bmse000910 1 26 A. Souvorov A. ? bmse000910 1 27 G. Starchenko G. ? bmse000910 1 28 T. Suzek T. O. bmse000910 1 29 R. Tatusov R. ? bmse000910 1 30 T. Tatusova T. A. bmse000910 1 31 L. Bagner L. ? bmse000910 1 32 E. Yaschenko E. ? bmse000910 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000910 _Assembly.ID 1 _Assembly.Name 2-alpha-Mannobiose _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 2-alpha-Mannobiose 1 $2-alpha-Mannobiose yes native no no bmse000910 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-alpha-Mannobiose _Entity.Sf_category entity _Entity.Sf_framecode 2-alpha-Mannobiose _Entity.Entry_ID bmse000910 _Entity.ID 1 _Entity.Name 2-alpha-Mannobiose _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 bmse000910 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000910 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $2-alpha-Mannobiose 'not applicable' bmse000910 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000910 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $2-alpha-Mannobiose 'chemical synthesis' bmse000910 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000910 _Chem_comp.ID 1 _Chem_comp.Name 2-alpha-Mannobiose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000910 _Chem_comp.InChI_code InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.29648 _Chem_comp.Formula_mono_iso_wt_nat 342.1162115493 _Chem_comp.Formula_mono_iso_wt_13C 354.1564696029 _Chem_comp.Formula_mono_iso_wt_15N 342.1162115493 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.1564696029 _Chem_comp.Image_file_name bmse000910.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000910.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID mannobiose synonym bmse000910 1 2-alpha-Mannobios synonym bmse000910 1 alpha-1,2-Mannobiose synonym bmse000910 1 alpha-D-mannopyranosyl-(1->2)-D-mannopyranose synonym bmse000910 1 alpha-D-Man-(1->2)-D-Man synonym bmse000910 1 alpha-D-Man-[1->2]-D-Man synonym bmse000910 1 (Man)2 synonym bmse000910 1 alpha-Man-(1->2)-Man synonym bmse000910 1 2-O-alpha-D-mannopyranosyl-D-mannopyranose synonym bmse000910 1 2-O-alpha-D-Mannopyranosyl-D-mannopyranose synonym bmse000910 1 alpha-D-mannosyl-(1->2)-D-mannose synonym bmse000910 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 ; INCHI na na bmse000910 1 InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12-/m1/s1 INCHI ALATIS 3.003 bmse000910 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 ; (3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol ; PUBCHEM_IUPAC_NAME bmse000910 1 ; (3S,4S,5S,6R)-6-methylol-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000910 1 ; (3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000910 1 ; (3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]oxane-2,4,5-triol ; PUBCHEM_IUPAC_CAS_NAME bmse000910 1 ; (3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2,4,5-triol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000910 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O bmse000910 1 isomeric C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O bmse000910 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O23 O 6.8671 -0.9050 1 bmse000910 1 O22 O 5.1350 -0.9050 2 bmse000910 1 O21 O 6.0010 1.5950 3 bmse000910 1 O18 O 8.5991 0.0950 4 bmse000910 1 O19 O 6.8671 -2.9050 5 bmse000910 1 O17 O 5.1350 -3.9050 6 bmse000910 1 O16 O 8.5991 2.0950 7 bmse000910 1 O15 O 3.4030 -2.9050 8 bmse000910 1 O20 O 5.1350 0.0950 9 bmse000910 1 O14 O 2.5369 -1.4050 10 bmse000910 1 O13 O 6.0010 3.5950 11 bmse000910 1 C10 C 6.8671 0.0950 12 bmse000910 1 C8 C 7.7331 0.5950 13 bmse000910 1 C12 C 6.0010 -1.4050 14 bmse000910 1 C9 C 6.0010 -2.4050 15 bmse000910 1 C7 C 5.1350 -2.9050 16 bmse000910 1 C6 C 7.7331 1.5950 17 bmse000910 1 C5 C 4.2690 -2.4050 18 bmse000910 1 C4 C 4.2690 -1.4050 19 bmse000910 1 C3 C 6.8671 2.0950 20 bmse000910 1 C11 C 6.0010 0.5950 21 bmse000910 1 C2 C 3.4030 -0.9050 22 bmse000910 1 C1 C 6.8671 3.0950 23 bmse000910 1 H35 H 6.3301 -0.2150 24 bmse000910 1 H33 H 7.7331 -0.0250 25 bmse000910 1 H37 H 6.5380 -1.7150 26 bmse000910 1 H34 H 6.5380 -2.0950 27 bmse000910 1 H32 H 5.6720 -3.2150 28 bmse000910 1 H31 H 7.7331 2.2150 29 bmse000910 1 H30 H 4.2690 -3.0250 30 bmse000910 1 H29 H 4.2690 -0.7850 31 bmse000910 1 H28 H 6.3301 2.4050 32 bmse000910 1 H36 H 5.4641 0.9050 33 bmse000910 1 H26 H 3.8015 -0.4301 34 bmse000910 1 H27 H 3.0044 -0.4301 35 bmse000910 1 H24 H 7.4776 2.9873 36 bmse000910 1 H25 H 7.0791 3.6776 37 bmse000910 1 H43 H 9.1360 0.4050 38 bmse000910 1 H44 H 6.8671 -3.5250 39 bmse000910 1 H42 H 4.5981 -4.2150 40 bmse000910 1 H41 H 8.5991 2.7150 41 bmse000910 1 H40 H 3.4030 -3.5250 42 bmse000910 1 H45 H 4.5981 0.4050 43 bmse000910 1 H39 H 2.0000 -1.0950 44 bmse000910 1 H38 H 6.0010 4.2150 45 bmse000910 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O23 O1 BMRB bmse000910 1 O22 O2 BMRB bmse000910 1 O21 O3 BMRB bmse000910 1 O18 O4 BMRB bmse000910 1 O19 O5 BMRB bmse000910 1 O17 O6 BMRB bmse000910 1 O16 O7 BMRB bmse000910 1 O15 O8 BMRB bmse000910 1 O20 O9 BMRB bmse000910 1 O14 O10 BMRB bmse000910 1 O13 O11 BMRB bmse000910 1 C10 C12 BMRB bmse000910 1 C8 C13 BMRB bmse000910 1 C12 C14 BMRB bmse000910 1 C9 C15 BMRB bmse000910 1 C7 C16 BMRB bmse000910 1 C6 C17 BMRB bmse000910 1 C5 C18 BMRB bmse000910 1 C4 C19 BMRB bmse000910 1 C3 C20 BMRB bmse000910 1 C11 C21 BMRB bmse000910 1 C2 C22 BMRB bmse000910 1 C1 C23 BMRB bmse000910 1 H35 H24 BMRB bmse000910 1 H33 H25 BMRB bmse000910 1 H37 H26 BMRB bmse000910 1 H34 H27 BMRB bmse000910 1 H32 H28 BMRB bmse000910 1 H31 H29 BMRB bmse000910 1 H30 H30 BMRB bmse000910 1 H29 H31 BMRB bmse000910 1 H28 H32 BMRB bmse000910 1 H36 H33 BMRB bmse000910 1 H26 H34 BMRB bmse000910 1 H27 H35 BMRB bmse000910 1 H24 H36 BMRB bmse000910 1 H25 H37 BMRB bmse000910 1 H43 H38 BMRB bmse000910 1 H44 H39 BMRB bmse000910 1 H42 H40 BMRB bmse000910 1 H41 H41 BMRB bmse000910 1 H40 H42 BMRB bmse000910 1 H45 H43 BMRB bmse000910 1 H39 H44 BMRB bmse000910 1 H38 H45 BMRB bmse000910 1 O23 O23 ALATIS bmse000910 1 O22 O22 ALATIS bmse000910 1 O21 O21 ALATIS bmse000910 1 O18 O18 ALATIS bmse000910 1 O19 O19 ALATIS bmse000910 1 O17 O17 ALATIS bmse000910 1 O16 O16 ALATIS bmse000910 1 O15 O15 ALATIS bmse000910 1 O20 O20 ALATIS bmse000910 1 O14 O14 ALATIS bmse000910 1 O13 O13 ALATIS bmse000910 1 C10 C10 ALATIS bmse000910 1 C8 C8 ALATIS bmse000910 1 C12 C12 ALATIS bmse000910 1 C9 C9 ALATIS bmse000910 1 C7 C7 ALATIS bmse000910 1 C6 C6 ALATIS bmse000910 1 C5 C5 ALATIS bmse000910 1 C4 C4 ALATIS bmse000910 1 C3 C3 ALATIS bmse000910 1 C11 C11 ALATIS bmse000910 1 C2 C2 ALATIS bmse000910 1 C1 C1 ALATIS bmse000910 1 H35 H35 ALATIS bmse000910 1 H33 H33 ALATIS bmse000910 1 H37 H37 ALATIS bmse000910 1 H34 H34 ALATIS bmse000910 1 H32 H32 ALATIS bmse000910 1 H31 H31 ALATIS bmse000910 1 H30 H30 ALATIS bmse000910 1 H29 H29 ALATIS bmse000910 1 H28 H28 ALATIS bmse000910 1 H36 H36 ALATIS bmse000910 1 H26 H26 ALATIS bmse000910 1 H27 H27 ALATIS bmse000910 1 H24 H24 ALATIS bmse000910 1 H25 H25 ALATIS bmse000910 1 H43 H43 ALATIS bmse000910 1 H44 H44 ALATIS bmse000910 1 H42 H42 ALATIS bmse000910 1 H41 H41 ALATIS bmse000910 1 H40 H40 ALATIS bmse000910 1 H45 H45 ALATIS bmse000910 1 H39 H39 ALATIS bmse000910 1 H38 H38 ALATIS bmse000910 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C10 O23 bmse000910 1 2 covalent SING C12 O23 bmse000910 1 3 covalent SING O22 C12 bmse000910 1 4 covalent SING O22 C4 bmse000910 1 5 covalent SING O21 C3 bmse000910 1 6 covalent SING O21 C11 bmse000910 1 7 covalent SING C8 O18 bmse000910 1 8 covalent SING O18 H43 bmse000910 1 9 covalent SING C9 O19 bmse000910 1 10 covalent SING O19 H44 bmse000910 1 11 covalent SING C7 O17 bmse000910 1 12 covalent SING O17 H42 bmse000910 1 13 covalent SING C6 O16 bmse000910 1 14 covalent SING O16 H41 bmse000910 1 15 covalent SING C5 O15 bmse000910 1 16 covalent SING O15 H40 bmse000910 1 17 covalent SING O20 C11 bmse000910 1 18 covalent SING O20 H45 bmse000910 1 19 covalent SING O14 C2 bmse000910 1 20 covalent SING O14 H39 bmse000910 1 21 covalent SING O13 C1 bmse000910 1 22 covalent SING O13 H38 bmse000910 1 23 covalent SING C10 C8 bmse000910 1 24 covalent SING C10 C11 bmse000910 1 25 covalent SING C10 H35 bmse000910 1 26 covalent SING C8 C6 bmse000910 1 27 covalent SING C8 H33 bmse000910 1 28 covalent SING C12 C9 bmse000910 1 29 covalent SING C12 H37 bmse000910 1 30 covalent SING C9 C7 bmse000910 1 31 covalent SING C9 H34 bmse000910 1 32 covalent SING C7 C5 bmse000910 1 33 covalent SING C7 H32 bmse000910 1 34 covalent SING C6 C3 bmse000910 1 35 covalent SING C6 H31 bmse000910 1 36 covalent SING C5 C4 bmse000910 1 37 covalent SING C5 H30 bmse000910 1 38 covalent SING C4 C2 bmse000910 1 39 covalent SING C4 H29 bmse000910 1 40 covalent SING C3 C1 bmse000910 1 41 covalent SING C3 H28 bmse000910 1 42 covalent SING C11 H36 bmse000910 1 43 covalent SING C2 H26 bmse000910 1 44 covalent SING C2 H27 bmse000910 1 45 covalent SING C1 H24 bmse000910 1 46 covalent SING C1 H25 bmse000910 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 144080911 sid 2-alpha-Mannobiose 'matching entry' bmse000910 1 yes PubChem 11099946 cid 2-alpha-Mannobiose 'matching entry' bmse000910 1 yes CAS 15548-39-7 ? 2-alpha-Mannobiose 'matching entry' bmse000910 1 yes PubChem 24896585 sid 2-alpha-Mannobiose 'matching entry' bmse000910 1 yes 'MDL number' MFCD01310887 ? 2-alpha-Mannobiose 'matching entry' bmse000910 1 yes MMCD cq_01111 ? 2-alpha-Mannobiose 'matching entry' bmse000910 1 no PubChem 85752775 sid 2-alpha-Mannobiose 'matching entry' bmse000910 1 no PubChem 96079732 sid 2-alpha-Mannobiose 'matching entry' bmse000910 1 no Sigma-Aldrich M1050_SIGMA ? 2-alpha-Mannobiose 'matching entry' bmse000910 1 no ChEBI CHEBI:59584 ? 2-alpha-Mannobiose 'matching entry' bmse000910 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 bmse000910 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000910 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2-alpha-Mannobiose 'natural abundance' 1 $2-alpha-Mannobiose Solute 10 mM sigma 2-alpha-Mannobiose bmse000910 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000910 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000910 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000910 1 5 DSS ? ? ? Reference 50 uM ? ? bmse000910 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000910 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000910 1 temperature 298 K bmse000910 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000910 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000910 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000910 1 Processing bmse000910 1 'Data analysis' bmse000910 1 'Peak picking' bmse000910 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000910 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000910 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000910 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000910 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000910 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000910 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000910 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000910 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000910 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000910 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000910 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000910 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000910 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000910 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000910 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000910 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000910 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000910 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000910 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000910 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000910 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000910 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000910 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000910 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000910 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000910 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000910 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000910 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000910 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000910 1 3 '1D 13C' 1 $sample_1 bmse000910 1 4 '1D DEPT90' 1 $sample_1 bmse000910 1 5 '1D DEPT135' 1 $sample_1 bmse000910 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000910 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000910 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000910 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000910 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000910 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C10 C 13 96.559 4 C12 bmse000910 1 2 1 1 1 C10 C 13 96.422 4 C12 bmse000910 1 3 1 1 1 C10 C 13 79.570 4 C12 bmse000910 1 4 1 1 1 C10 C 13 79.257 4 C12 bmse000910 1 5 1 1 1 C10 C 13 79.158 4 C12 bmse000910 1 6 1 1 1 C10 C 13 77.520 4 C12 bmse000910 1 7 1 1 1 C10 C 13 75.508 4 C12 bmse000910 1 8 1 1 1 C10 C 13 74.434 4 C12 bmse000910 1 9 1 1 1 C10 C 13 73.600 4 C12 bmse000910 1 10 1 1 1 C10 C 13 73.347 4 C12 bmse000910 1 11 1 1 1 C10 C 13 73.258 4 C12 bmse000910 1 12 1 1 1 C10 C 13 72.911 4 C12 bmse000910 1 13 1 1 1 C10 C 13 71.684 4 C12 bmse000910 1 14 1 1 1 C10 C 13 69.428 4 C12 bmse000910 1 15 1 1 1 C8 C 13 96.559 4 C13 bmse000910 1 16 1 1 1 C8 C 13 96.422 4 C13 bmse000910 1 17 1 1 1 C8 C 13 79.570 4 C13 bmse000910 1 18 1 1 1 C8 C 13 79.257 4 C13 bmse000910 1 19 1 1 1 C8 C 13 79.158 4 C13 bmse000910 1 20 1 1 1 C8 C 13 77.520 4 C13 bmse000910 1 21 1 1 1 C8 C 13 75.508 4 C13 bmse000910 1 22 1 1 1 C8 C 13 74.434 4 C13 bmse000910 1 23 1 1 1 C8 C 13 73.600 4 C13 bmse000910 1 24 1 1 1 C8 C 13 73.347 4 C13 bmse000910 1 25 1 1 1 C8 C 13 73.258 4 C13 bmse000910 1 26 1 1 1 C8 C 13 72.911 4 C13 bmse000910 1 27 1 1 1 C8 C 13 71.684 4 C13 bmse000910 1 28 1 1 1 C8 C 13 69.428 4 C13 bmse000910 1 29 1 1 1 C12 C 13 102.941 1 C14 bmse000910 1 30 1 1 1 C12 C 13 102.899 1 C14 bmse000910 1 31 1 1 1 C9 C 13 96.559 4 C15 bmse000910 1 32 1 1 1 C9 C 13 96.422 4 C15 bmse000910 1 33 1 1 1 C9 C 13 79.570 4 C15 bmse000910 1 34 1 1 1 C9 C 13 79.257 4 C15 bmse000910 1 35 1 1 1 C9 C 13 79.158 4 C15 bmse000910 1 36 1 1 1 C9 C 13 77.520 4 C15 bmse000910 1 37 1 1 1 C9 C 13 75.508 4 C15 bmse000910 1 38 1 1 1 C9 C 13 74.434 4 C15 bmse000910 1 39 1 1 1 C9 C 13 73.600 4 C15 bmse000910 1 40 1 1 1 C9 C 13 73.347 4 C15 bmse000910 1 41 1 1 1 C9 C 13 73.258 4 C15 bmse000910 1 42 1 1 1 C9 C 13 72.911 4 C15 bmse000910 1 43 1 1 1 C9 C 13 71.684 4 C15 bmse000910 1 44 1 1 1 C9 C 13 69.428 4 C15 bmse000910 1 45 1 1 1 C7 C 13 96.559 4 C16 bmse000910 1 46 1 1 1 C7 C 13 96.422 4 C16 bmse000910 1 47 1 1 1 C7 C 13 79.570 4 C16 bmse000910 1 48 1 1 1 C7 C 13 79.257 4 C16 bmse000910 1 49 1 1 1 C7 C 13 79.158 4 C16 bmse000910 1 50 1 1 1 C7 C 13 77.520 4 C16 bmse000910 1 51 1 1 1 C7 C 13 75.508 4 C16 bmse000910 1 52 1 1 1 C7 C 13 74.434 4 C16 bmse000910 1 53 1 1 1 C7 C 13 73.600 4 C16 bmse000910 1 54 1 1 1 C7 C 13 73.347 4 C16 bmse000910 1 55 1 1 1 C7 C 13 73.258 4 C16 bmse000910 1 56 1 1 1 C7 C 13 72.911 4 C16 bmse000910 1 57 1 1 1 C7 C 13 71.684 4 C16 bmse000910 1 58 1 1 1 C7 C 13 69.428 4 C16 bmse000910 1 59 1 1 1 C6 C 13 96.559 4 C17 bmse000910 1 60 1 1 1 C6 C 13 96.422 4 C17 bmse000910 1 61 1 1 1 C6 C 13 79.570 4 C17 bmse000910 1 62 1 1 1 C6 C 13 79.257 4 C17 bmse000910 1 63 1 1 1 C6 C 13 79.158 4 C17 bmse000910 1 64 1 1 1 C6 C 13 77.520 4 C17 bmse000910 1 65 1 1 1 C6 C 13 75.508 4 C17 bmse000910 1 66 1 1 1 C6 C 13 74.434 4 C17 bmse000910 1 67 1 1 1 C6 C 13 73.600 4 C17 bmse000910 1 68 1 1 1 C6 C 13 73.347 4 C17 bmse000910 1 69 1 1 1 C6 C 13 73.258 4 C17 bmse000910 1 70 1 1 1 C6 C 13 72.911 4 C17 bmse000910 1 71 1 1 1 C6 C 13 71.684 4 C17 bmse000910 1 72 1 1 1 C6 C 13 69.428 4 C17 bmse000910 1 73 1 1 1 C5 C 13 96.559 4 C18 bmse000910 1 74 1 1 1 C5 C 13 96.422 4 C18 bmse000910 1 75 1 1 1 C5 C 13 79.570 4 C18 bmse000910 1 76 1 1 1 C5 C 13 79.257 4 C18 bmse000910 1 77 1 1 1 C5 C 13 79.158 4 C18 bmse000910 1 78 1 1 1 C5 C 13 77.520 4 C18 bmse000910 1 79 1 1 1 C5 C 13 75.508 4 C18 bmse000910 1 80 1 1 1 C5 C 13 74.434 4 C18 bmse000910 1 81 1 1 1 C5 C 13 73.600 4 C18 bmse000910 1 82 1 1 1 C5 C 13 73.347 4 C18 bmse000910 1 83 1 1 1 C5 C 13 73.258 4 C18 bmse000910 1 84 1 1 1 C5 C 13 72.911 4 C18 bmse000910 1 85 1 1 1 C5 C 13 71.684 4 C18 bmse000910 1 86 1 1 1 C5 C 13 69.428 4 C18 bmse000910 1 87 1 1 1 C4 C 13 96.559 4 C19 bmse000910 1 88 1 1 1 C4 C 13 96.422 4 C19 bmse000910 1 89 1 1 1 C4 C 13 79.570 4 C19 bmse000910 1 90 1 1 1 C4 C 13 79.257 4 C19 bmse000910 1 91 1 1 1 C4 C 13 79.158 4 C19 bmse000910 1 92 1 1 1 C4 C 13 77.520 4 C19 bmse000910 1 93 1 1 1 C4 C 13 75.508 4 C19 bmse000910 1 94 1 1 1 C4 C 13 74.434 4 C19 bmse000910 1 95 1 1 1 C4 C 13 73.600 4 C19 bmse000910 1 96 1 1 1 C4 C 13 73.347 4 C19 bmse000910 1 97 1 1 1 C4 C 13 73.258 4 C19 bmse000910 1 98 1 1 1 C4 C 13 72.911 4 C19 bmse000910 1 99 1 1 1 C4 C 13 71.684 4 C19 bmse000910 1 100 1 1 1 C4 C 13 69.428 4 C19 bmse000910 1 101 1 1 1 C3 C 13 96.559 4 C20 bmse000910 1 102 1 1 1 C3 C 13 96.422 4 C20 bmse000910 1 103 1 1 1 C3 C 13 79.570 4 C20 bmse000910 1 104 1 1 1 C3 C 13 79.257 4 C20 bmse000910 1 105 1 1 1 C3 C 13 79.158 4 C20 bmse000910 1 106 1 1 1 C3 C 13 77.520 4 C20 bmse000910 1 107 1 1 1 C3 C 13 75.508 4 C20 bmse000910 1 108 1 1 1 C3 C 13 74.434 4 C20 bmse000910 1 109 1 1 1 C3 C 13 73.600 4 C20 bmse000910 1 110 1 1 1 C3 C 13 73.347 4 C20 bmse000910 1 111 1 1 1 C3 C 13 73.258 4 C20 bmse000910 1 112 1 1 1 C3 C 13 72.911 4 C20 bmse000910 1 113 1 1 1 C3 C 13 71.684 4 C20 bmse000910 1 114 1 1 1 C3 C 13 69.428 4 C20 bmse000910 1 115 1 1 1 C11 C 13 96.559 4 C21 bmse000910 1 116 1 1 1 C11 C 13 96.422 4 C21 bmse000910 1 117 1 1 1 C11 C 13 79.570 4 C21 bmse000910 1 118 1 1 1 C11 C 13 79.257 4 C21 bmse000910 1 119 1 1 1 C11 C 13 79.158 4 C21 bmse000910 1 120 1 1 1 C11 C 13 77.520 4 C21 bmse000910 1 121 1 1 1 C11 C 13 75.508 4 C21 bmse000910 1 122 1 1 1 C11 C 13 74.434 4 C21 bmse000910 1 123 1 1 1 C11 C 13 73.600 4 C21 bmse000910 1 124 1 1 1 C11 C 13 73.347 4 C21 bmse000910 1 125 1 1 1 C11 C 13 73.258 4 C21 bmse000910 1 126 1 1 1 C11 C 13 72.911 4 C21 bmse000910 1 127 1 1 1 C11 C 13 71.684 4 C21 bmse000910 1 128 1 1 1 C11 C 13 69.428 4 C21 bmse000910 1 129 1 1 1 C2 C 13 63.749 4 C22 bmse000910 1 130 1 1 1 C2 C 13 63.218 4 C22 bmse000910 1 131 1 1 1 C2 C 13 57.094 4 C22 bmse000910 1 132 1 1 1 C1 C 13 63.749 4 C23 bmse000910 1 133 1 1 1 C1 C 13 63.218 4 C23 bmse000910 1 134 1 1 1 C1 C 13 57.094 4 C23 bmse000910 1 135 1 1 1 H35 H 1 5.174 4 H24 bmse000910 1 136 1 1 1 H35 H 1 4.907 4 H24 bmse000910 1 137 1 1 1 H35 H 1 4.062 4 H24 bmse000910 1 138 1 1 1 H35 H 1 3.850 4 H24 bmse000910 1 139 1 1 1 H35 H 1 3.654 4 H24 bmse000910 1 140 1 1 1 H35 H 1 3.559 4 H24 bmse000910 1 141 1 1 1 H35 H 1 3.496 4 H24 bmse000910 1 142 1 1 1 H35 H 1 3.434 4 H24 bmse000910 1 143 1 1 1 H33 H 1 5.174 4 H25 bmse000910 1 144 1 1 1 H33 H 1 4.907 4 H25 bmse000910 1 145 1 1 1 H33 H 1 4.062 4 H25 bmse000910 1 146 1 1 1 H33 H 1 3.850 4 H25 bmse000910 1 147 1 1 1 H33 H 1 3.654 4 H25 bmse000910 1 148 1 1 1 H33 H 1 3.559 4 H25 bmse000910 1 149 1 1 1 H33 H 1 3.496 4 H25 bmse000910 1 150 1 1 1 H33 H 1 3.434 4 H25 bmse000910 1 151 1 1 1 H37 H 1 4.734 1 H26 bmse000910 1 152 1 1 1 H34 H 1 5.174 4 H27 bmse000910 1 153 1 1 1 H34 H 1 4.907 4 H27 bmse000910 1 154 1 1 1 H34 H 1 4.062 4 H27 bmse000910 1 155 1 1 1 H34 H 1 3.850 4 H27 bmse000910 1 156 1 1 1 H34 H 1 3.654 4 H27 bmse000910 1 157 1 1 1 H34 H 1 3.559 4 H27 bmse000910 1 158 1 1 1 H34 H 1 3.496 4 H27 bmse000910 1 159 1 1 1 H34 H 1 3.434 4 H27 bmse000910 1 160 1 1 1 H32 H 1 5.174 4 H28 bmse000910 1 161 1 1 1 H32 H 1 4.907 4 H28 bmse000910 1 162 1 1 1 H32 H 1 4.062 4 H28 bmse000910 1 163 1 1 1 H32 H 1 3.850 4 H28 bmse000910 1 164 1 1 1 H32 H 1 3.654 4 H28 bmse000910 1 165 1 1 1 H32 H 1 3.559 4 H28 bmse000910 1 166 1 1 1 H32 H 1 3.496 4 H28 bmse000910 1 167 1 1 1 H32 H 1 3.434 4 H28 bmse000910 1 168 1 1 1 H31 H 1 5.174 4 H29 bmse000910 1 169 1 1 1 H31 H 1 4.907 4 H29 bmse000910 1 170 1 1 1 H31 H 1 4.062 4 H29 bmse000910 1 171 1 1 1 H31 H 1 3.850 4 H29 bmse000910 1 172 1 1 1 H31 H 1 3.654 4 H29 bmse000910 1 173 1 1 1 H31 H 1 3.559 4 H29 bmse000910 1 174 1 1 1 H31 H 1 3.496 4 H29 bmse000910 1 175 1 1 1 H31 H 1 3.434 4 H29 bmse000910 1 176 1 1 1 H30 H 1 5.174 4 H30 bmse000910 1 177 1 1 1 H30 H 1 4.907 4 H30 bmse000910 1 178 1 1 1 H30 H 1 4.062 4 H30 bmse000910 1 179 1 1 1 H30 H 1 3.850 4 H30 bmse000910 1 180 1 1 1 H30 H 1 3.654 4 H30 bmse000910 1 181 1 1 1 H30 H 1 3.559 4 H30 bmse000910 1 182 1 1 1 H30 H 1 3.496 4 H30 bmse000910 1 183 1 1 1 H30 H 1 3.434 4 H30 bmse000910 1 184 1 1 1 H29 H 1 5.174 4 H31 bmse000910 1 185 1 1 1 H29 H 1 4.907 4 H31 bmse000910 1 186 1 1 1 H29 H 1 4.062 4 H31 bmse000910 1 187 1 1 1 H29 H 1 3.850 4 H31 bmse000910 1 188 1 1 1 H29 H 1 3.654 4 H31 bmse000910 1 189 1 1 1 H29 H 1 3.559 4 H31 bmse000910 1 190 1 1 1 H29 H 1 3.496 4 H31 bmse000910 1 191 1 1 1 H29 H 1 3.434 4 H31 bmse000910 1 192 1 1 1 H28 H 1 5.174 4 H32 bmse000910 1 193 1 1 1 H28 H 1 4.907 4 H32 bmse000910 1 194 1 1 1 H28 H 1 4.062 4 H32 bmse000910 1 195 1 1 1 H28 H 1 3.850 4 H32 bmse000910 1 196 1 1 1 H28 H 1 3.654 4 H32 bmse000910 1 197 1 1 1 H28 H 1 3.559 4 H32 bmse000910 1 198 1 1 1 H28 H 1 3.496 4 H32 bmse000910 1 199 1 1 1 H28 H 1 3.434 4 H32 bmse000910 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 bmse000910 1 1 15 bmse000910 1 1 31 bmse000910 1 1 45 bmse000910 1 1 59 bmse000910 1 1 73 bmse000910 1 1 87 bmse000910 1 1 101 bmse000910 1 1 115 bmse000910 1 2 2 bmse000910 1 2 16 bmse000910 1 2 32 bmse000910 1 2 46 bmse000910 1 2 60 bmse000910 1 2 74 bmse000910 1 2 88 bmse000910 1 2 102 bmse000910 1 2 116 bmse000910 1 3 3 bmse000910 1 3 17 bmse000910 1 3 33 bmse000910 1 3 47 bmse000910 1 3 61 bmse000910 1 3 75 bmse000910 1 3 89 bmse000910 1 3 103 bmse000910 1 3 117 bmse000910 1 4 4 bmse000910 1 4 18 bmse000910 1 4 34 bmse000910 1 4 48 bmse000910 1 4 62 bmse000910 1 4 76 bmse000910 1 4 90 bmse000910 1 4 104 bmse000910 1 4 118 bmse000910 1 5 5 bmse000910 1 5 19 bmse000910 1 5 35 bmse000910 1 5 49 bmse000910 1 5 63 bmse000910 1 5 77 bmse000910 1 5 91 bmse000910 1 5 105 bmse000910 1 5 119 bmse000910 1 6 6 bmse000910 1 6 20 bmse000910 1 6 36 bmse000910 1 6 50 bmse000910 1 6 64 bmse000910 1 6 78 bmse000910 1 6 92 bmse000910 1 6 106 bmse000910 1 6 120 bmse000910 1 7 7 bmse000910 1 7 21 bmse000910 1 7 37 bmse000910 1 7 51 bmse000910 1 7 65 bmse000910 1 7 79 bmse000910 1 7 93 bmse000910 1 7 107 bmse000910 1 7 121 bmse000910 1 8 8 bmse000910 1 8 22 bmse000910 1 8 38 bmse000910 1 8 52 bmse000910 1 8 66 bmse000910 1 8 80 bmse000910 1 8 94 bmse000910 1 8 108 bmse000910 1 8 122 bmse000910 1 9 9 bmse000910 1 9 23 bmse000910 1 9 39 bmse000910 1 9 53 bmse000910 1 9 67 bmse000910 1 9 81 bmse000910 1 9 95 bmse000910 1 9 109 bmse000910 1 9 123 bmse000910 1 10 10 bmse000910 1 10 24 bmse000910 1 10 40 bmse000910 1 10 54 bmse000910 1 10 68 bmse000910 1 10 82 bmse000910 1 10 96 bmse000910 1 10 110 bmse000910 1 10 124 bmse000910 1 11 11 bmse000910 1 11 25 bmse000910 1 11 41 bmse000910 1 11 55 bmse000910 1 11 69 bmse000910 1 11 83 bmse000910 1 11 97 bmse000910 1 11 111 bmse000910 1 11 125 bmse000910 1 12 12 bmse000910 1 12 26 bmse000910 1 12 42 bmse000910 1 12 56 bmse000910 1 12 70 bmse000910 1 12 84 bmse000910 1 12 98 bmse000910 1 12 112 bmse000910 1 12 126 bmse000910 1 13 13 bmse000910 1 13 27 bmse000910 1 13 43 bmse000910 1 13 57 bmse000910 1 13 71 bmse000910 1 13 85 bmse000910 1 13 99 bmse000910 1 13 113 bmse000910 1 13 127 bmse000910 1 14 14 bmse000910 1 14 28 bmse000910 1 14 44 bmse000910 1 14 58 bmse000910 1 14 72 bmse000910 1 14 86 bmse000910 1 14 100 bmse000910 1 14 114 bmse000910 1 14 128 bmse000910 1 15 129 bmse000910 1 15 132 bmse000910 1 16 130 bmse000910 1 16 133 bmse000910 1 17 131 bmse000910 1 17 134 bmse000910 1 18 135 bmse000910 1 18 143 bmse000910 1 18 152 bmse000910 1 18 160 bmse000910 1 18 168 bmse000910 1 18 176 bmse000910 1 18 184 bmse000910 1 18 192 bmse000910 1 19 136 bmse000910 1 19 144 bmse000910 1 19 153 bmse000910 1 19 161 bmse000910 1 19 169 bmse000910 1 19 177 bmse000910 1 19 185 bmse000910 1 19 193 bmse000910 1 20 137 bmse000910 1 20 145 bmse000910 1 20 154 bmse000910 1 20 162 bmse000910 1 20 170 bmse000910 1 20 178 bmse000910 1 20 186 bmse000910 1 20 194 bmse000910 1 21 138 bmse000910 1 21 146 bmse000910 1 21 155 bmse000910 1 21 163 bmse000910 1 21 171 bmse000910 1 21 179 bmse000910 1 21 187 bmse000910 1 21 195 bmse000910 1 22 139 bmse000910 1 22 147 bmse000910 1 22 156 bmse000910 1 22 164 bmse000910 1 22 172 bmse000910 1 22 180 bmse000910 1 22 188 bmse000910 1 22 196 bmse000910 1 23 140 bmse000910 1 23 148 bmse000910 1 23 157 bmse000910 1 23 165 bmse000910 1 23 173 bmse000910 1 23 181 bmse000910 1 23 189 bmse000910 1 23 197 bmse000910 1 24 141 bmse000910 1 24 149 bmse000910 1 24 158 bmse000910 1 24 166 bmse000910 1 24 174 bmse000910 1 24 182 bmse000910 1 24 190 bmse000910 1 24 198 bmse000910 1 25 142 bmse000910 1 25 150 bmse000910 1 25 159 bmse000910 1 25 167 bmse000910 1 25 175 bmse000910 1 25 183 bmse000910 1 25 191 bmse000910 1 25 199 bmse000910 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000910 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse000910 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000910 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000910 1 2 bmse000910 1 3 bmse000910 1 4 bmse000910 1 5 bmse000910 1 6 bmse000910 1 7 bmse000910 1 8 bmse000910 1 9 bmse000910 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000910 1 2 0.3 ? integration bmse000910 1 3 0.2 ? integration bmse000910 1 4 2 0.5 integration bmse000910 1 5 16 0.5 integration bmse000910 1 6 2.2 ? integration bmse000910 1 7 2 0.5 integration bmse000910 1 8 0.7 ? integration bmse000910 1 9 2 0.5 integration bmse000910 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.174 d bmse000910 1 2 1 4.907 d bmse000910 1 3 1 4.734 ? bmse000910 1 4 1 4.062 m bmse000910 1 5 1 3.850 m bmse000910 1 6 1 3.654 m bmse000910 1 7 1 3.559 m bmse000910 1 8 1 3.496 m bmse000910 1 9 1 3.434 m bmse000910 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.174 1 1 1 1 H35 bmse000910 1 1 1 5.174 1 1 1 1 H33 bmse000910 1 1 1 5.174 1 1 1 1 H34 bmse000910 1 1 1 5.174 1 1 1 1 H32 bmse000910 1 1 1 5.174 1 1 1 1 H31 bmse000910 1 1 1 5.174 1 1 1 1 H30 bmse000910 1 1 1 5.174 1 1 1 1 H29 bmse000910 1 1 1 5.174 1 1 1 1 H28 bmse000910 1 2 1 4.907 1 1 1 1 H35 bmse000910 1 2 1 4.907 1 1 1 1 H33 bmse000910 1 2 1 4.907 1 1 1 1 H34 bmse000910 1 2 1 4.907 1 1 1 1 H32 bmse000910 1 2 1 4.907 1 1 1 1 H31 bmse000910 1 2 1 4.907 1 1 1 1 H30 bmse000910 1 2 1 4.907 1 1 1 1 H29 bmse000910 1 2 1 4.907 1 1 1 1 H28 bmse000910 1 3 1 4.734 1 1 1 1 H37 bmse000910 1 4 1 4.062 1 1 1 1 H35 bmse000910 1 4 1 4.062 1 1 1 1 H33 bmse000910 1 4 1 4.062 1 1 1 1 H34 bmse000910 1 4 1 4.062 1 1 1 1 H32 bmse000910 1 4 1 4.062 1 1 1 1 H31 bmse000910 1 4 1 4.062 1 1 1 1 H30 bmse000910 1 4 1 4.062 1 1 1 1 H29 bmse000910 1 4 1 4.062 1 1 1 1 H28 bmse000910 1 5 1 3.850 1 1 1 1 H35 bmse000910 1 5 1 3.850 1 1 1 1 H33 bmse000910 1 5 1 3.850 1 1 1 1 H34 bmse000910 1 5 1 3.850 1 1 1 1 H32 bmse000910 1 5 1 3.850 1 1 1 1 H31 bmse000910 1 5 1 3.850 1 1 1 1 H30 bmse000910 1 5 1 3.850 1 1 1 1 H29 bmse000910 1 5 1 3.850 1 1 1 1 H28 bmse000910 1 5 1 3.850 1 1 1 1 H26 bmse000910 1 5 1 3.850 1 1 1 1 H25 bmse000910 1 6 1 3.654 1 1 1 1 H35 bmse000910 1 6 1 3.654 1 1 1 1 H33 bmse000910 1 6 1 3.654 1 1 1 1 H34 bmse000910 1 6 1 3.654 1 1 1 1 H32 bmse000910 1 6 1 3.654 1 1 1 1 H31 bmse000910 1 6 1 3.654 1 1 1 1 H30 bmse000910 1 6 1 3.654 1 1 1 1 H29 bmse000910 1 6 1 3.654 1 1 1 1 H28 bmse000910 1 7 1 3.559 1 1 1 1 H35 bmse000910 1 7 1 3.559 1 1 1 1 H33 bmse000910 1 7 1 3.559 1 1 1 1 H34 bmse000910 1 7 1 3.559 1 1 1 1 H32 bmse000910 1 7 1 3.559 1 1 1 1 H31 bmse000910 1 7 1 3.559 1 1 1 1 H30 bmse000910 1 7 1 3.559 1 1 1 1 H29 bmse000910 1 7 1 3.559 1 1 1 1 H28 bmse000910 1 8 1 3.496 1 1 1 1 H35 bmse000910 1 8 1 3.496 1 1 1 1 H33 bmse000910 1 8 1 3.496 1 1 1 1 H34 bmse000910 1 8 1 3.496 1 1 1 1 H32 bmse000910 1 8 1 3.496 1 1 1 1 H31 bmse000910 1 8 1 3.496 1 1 1 1 H30 bmse000910 1 8 1 3.496 1 1 1 1 H29 bmse000910 1 8 1 3.496 1 1 1 1 H28 bmse000910 1 9 1 3.434 1 1 1 1 H35 bmse000910 1 9 1 3.434 1 1 1 1 H33 bmse000910 1 9 1 3.434 1 1 1 1 H34 bmse000910 1 9 1 3.434 1 1 1 1 H32 bmse000910 1 9 1 3.434 1 1 1 1 H31 bmse000910 1 9 1 3.434 1 1 1 1 H30 bmse000910 1 9 1 3.434 1 1 1 1 H29 bmse000910 1 9 1 3.434 1 1 1 1 H28 bmse000910 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000910 1 2 bmse000910 1 3 bmse000910 1 4 bmse000910 1 5 bmse000910 1 6 bmse000910 1 7 bmse000910 1 8 bmse000910 1 9 bmse000910 1 10 bmse000910 1 11 bmse000910 1 12 bmse000910 1 13 bmse000910 1 14 bmse000910 1 15 bmse000910 1 16 bmse000910 1 17 bmse000910 1 18 bmse000910 1 19 bmse000910 1 20 bmse000910 1 21 bmse000910 1 22 bmse000910 1 23 bmse000910 1 24 bmse000910 1 25 bmse000910 1 26 bmse000910 1 27 bmse000910 1 28 bmse000910 1 29 bmse000910 1 30 bmse000910 1 31 bmse000910 1 32 bmse000910 1 33 bmse000910 1 34 bmse000910 1 35 bmse000910 1 36 bmse000910 1 37 bmse000910 1 38 bmse000910 1 39 bmse000910 1 40 bmse000910 1 41 bmse000910 1 42 bmse000910 1 43 bmse000910 1 44 bmse000910 1 45 bmse000910 1 46 bmse000910 1 47 bmse000910 1 48 bmse000910 1 49 bmse000910 1 50 bmse000910 1 51 bmse000910 1 52 bmse000910 1 53 bmse000910 1 54 bmse000910 1 55 bmse000910 1 56 bmse000910 1 57 bmse000910 1 58 bmse000910 1 59 bmse000910 1 60 bmse000910 1 61 bmse000910 1 62 bmse000910 1 63 bmse000910 1 64 bmse000910 1 65 bmse000910 1 66 bmse000910 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.03 Height bmse000910 1 2 1.11 Height bmse000910 1 3 0.49 Height bmse000910 1 4 0.49 Height bmse000910 1 5 0.84 Height bmse000910 1 6 0.90 Height bmse000910 1 7 1.24 Height bmse000910 1 8 0.52 Height bmse000910 1 9 0.48 Height bmse000910 1 10 0.40 Height bmse000910 1 11 0.90 Height bmse000910 1 12 0.91 Height bmse000910 1 13 1.21 Height bmse000910 1 14 1.32 Height bmse000910 1 15 0.27 Height bmse000910 1 16 0.63 Height bmse000910 1 17 0.90 Height bmse000910 1 18 0.82 Height bmse000910 1 19 0.88 Height bmse000910 1 20 0.86 Height bmse000910 1 21 1.25 Height bmse000910 1 22 0.49 Height bmse000910 1 23 1.07 Height bmse000910 1 24 0.49 Height bmse000910 1 25 0.37 Height bmse000910 1 26 0.41 Height bmse000910 1 27 0.41 Height bmse000910 1 28 0.85 Height bmse000910 1 29 1.01 Height bmse000910 1 30 0.39 Height bmse000910 1 31 0.88 Height bmse000910 1 32 0.46 Height bmse000910 1 33 0.55 Height bmse000910 1 34 0.34 Height bmse000910 1 35 0.47 Height bmse000910 1 36 0.42 Height bmse000910 1 37 0.49 Height bmse000910 1 38 0.91 Height bmse000910 1 39 0.71 Height bmse000910 1 40 0.74 Height bmse000910 1 41 0.62 Height bmse000910 1 42 0.59 Height bmse000910 1 43 0.53 Height bmse000910 1 44 0.59 Height bmse000910 1 45 0.35 Height bmse000910 1 46 0.69 Height bmse000910 1 47 0.45 Height bmse000910 1 48 0.71 Height bmse000910 1 49 0.38 Height bmse000910 1 50 0.96 Height bmse000910 1 51 0.60 Height bmse000910 1 52 1.04 Height bmse000910 1 53 0.53 Height bmse000910 1 54 0.60 Height bmse000910 1 55 0.34 Height bmse000910 1 56 1.10 Height bmse000910 1 57 0.61 Height bmse000910 1 58 0.54 Height bmse000910 1 59 0.30 Height bmse000910 1 60 0.46 Height bmse000910 1 61 0.52 Height bmse000910 1 62 0.51 Height bmse000910 1 63 0.64 Height bmse000910 1 64 0.45 Height bmse000910 1 65 0.37 Height bmse000910 1 66 0.33 Height bmse000910 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.1756 bmse000910 1 2 1 5.1723 bmse000910 1 3 1 4.9084 bmse000910 1 4 1 4.9064 bmse000910 1 5 1 4.0679 bmse000910 1 6 1 4.0665 bmse000910 1 7 1 4.0615 bmse000910 1 8 1 4.0561 bmse000910 1 9 1 4.0545 bmse000910 1 10 1 3.9959 bmse000910 1 11 1 3.9927 bmse000910 1 12 1 3.9892 bmse000910 1 13 1 3.9862 bmse000910 1 14 1 3.9825 bmse000910 1 15 1 3.9744 bmse000910 1 16 1 3.9635 bmse000910 1 17 1 3.9574 bmse000910 1 18 1 3.9536 bmse000910 1 19 1 3.9334 bmse000910 1 20 1 3.9291 bmse000910 1 21 1 3.8950 bmse000910 1 22 1 3.8861 bmse000910 1 23 1 3.8809 bmse000910 1 24 1 3.8609 bmse000910 1 25 1 3.8567 bmse000910 1 26 1 3.8496 bmse000910 1 27 1 3.8465 bmse000910 1 28 1 3.8252 bmse000910 1 29 1 3.8213 bmse000910 1 30 1 3.8075 bmse000910 1 31 1 3.8043 bmse000910 1 32 1 3.7999 bmse000910 1 33 1 3.7805 bmse000910 1 34 1 3.7768 bmse000910 1 35 1 3.7713 bmse000910 1 36 1 3.7557 bmse000910 1 37 1 3.7538 bmse000910 1 38 1 3.7471 bmse000910 1 39 1 3.7433 bmse000910 1 40 1 3.7334 bmse000910 1 41 1 3.7296 bmse000910 1 42 1 3.7226 bmse000910 1 43 1 3.7187 bmse000910 1 44 1 3.7089 bmse000910 1 45 1 3.7054 bmse000910 1 46 1 3.6690 bmse000910 1 47 1 3.6652 bmse000910 1 48 1 3.6625 bmse000910 1 49 1 3.6588 bmse000910 1 50 1 3.6498 bmse000910 1 51 1 3.6459 bmse000910 1 52 1 3.6433 bmse000910 1 53 1 3.6395 bmse000910 1 54 1 3.5802 bmse000910 1 55 1 3.5762 bmse000910 1 56 1 3.5608 bmse000910 1 57 1 3.5567 bmse000910 1 58 1 3.5414 bmse000910 1 59 1 3.5374 bmse000910 1 60 1 3.4535 bmse000910 1 61 1 3.4493 bmse000910 1 62 1 3.4400 bmse000910 1 63 1 3.4345 bmse000910 1 64 1 3.4297 bmse000910 1 65 1 3.4204 bmse000910 1 66 1 3.4159 bmse000910 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000910 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000910 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000910 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000910 2 2 bmse000910 2 3 bmse000910 2 4 bmse000910 2 5 bmse000910 2 6 bmse000910 2 7 bmse000910 2 8 bmse000910 2 9 bmse000910 2 10 bmse000910 2 11 bmse000910 2 12 bmse000910 2 13 bmse000910 2 14 bmse000910 2 15 bmse000910 2 16 bmse000910 2 17 bmse000910 2 18 bmse000910 2 19 bmse000910 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 102.941 bmse000910 2 2 1 102.899 bmse000910 2 3 1 96.559 bmse000910 2 4 1 96.422 bmse000910 2 5 1 79.570 bmse000910 2 6 1 79.257 bmse000910 2 7 1 79.158 bmse000910 2 8 1 77.520 bmse000910 2 9 1 75.508 bmse000910 2 10 1 74.434 bmse000910 2 11 1 73.600 bmse000910 2 12 1 73.347 bmse000910 2 13 1 73.258 bmse000910 2 14 1 72.911 bmse000910 2 15 1 71.684 bmse000910 2 16 1 69.428 bmse000910 2 17 1 63.749 bmse000910 2 18 1 63.218 bmse000910 2 19 1 57.094 bmse000910 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.941 1 1 1 1 C12 bmse000910 2 2 1 102.899 1 1 1 1 C12 bmse000910 2 3 1 96.559 1 1 1 1 C10 bmse000910 2 3 1 96.559 1 1 1 1 C8 bmse000910 2 3 1 96.559 1 1 1 1 C9 bmse000910 2 3 1 96.559 1 1 1 1 C7 bmse000910 2 3 1 96.559 1 1 1 1 C6 bmse000910 2 3 1 96.559 1 1 1 1 C5 bmse000910 2 3 1 96.559 1 1 1 1 C4 bmse000910 2 3 1 96.559 1 1 1 1 C3 bmse000910 2 3 1 96.559 1 1 1 1 C11 bmse000910 2 4 1 96.422 1 1 1 1 C10 bmse000910 2 4 1 96.422 1 1 1 1 C8 bmse000910 2 4 1 96.422 1 1 1 1 C9 bmse000910 2 4 1 96.422 1 1 1 1 C7 bmse000910 2 4 1 96.422 1 1 1 1 C6 bmse000910 2 4 1 96.422 1 1 1 1 C5 bmse000910 2 4 1 96.422 1 1 1 1 C4 bmse000910 2 4 1 96.422 1 1 1 1 C3 bmse000910 2 4 1 96.422 1 1 1 1 C11 bmse000910 2 5 1 79.570 1 1 1 1 C10 bmse000910 2 5 1 79.570 1 1 1 1 C8 bmse000910 2 5 1 79.570 1 1 1 1 C9 bmse000910 2 5 1 79.570 1 1 1 1 C7 bmse000910 2 5 1 79.570 1 1 1 1 C6 bmse000910 2 5 1 79.570 1 1 1 1 C5 bmse000910 2 5 1 79.570 1 1 1 1 C4 bmse000910 2 5 1 79.570 1 1 1 1 C3 bmse000910 2 5 1 79.570 1 1 1 1 C11 bmse000910 2 6 1 79.257 1 1 1 1 C10 bmse000910 2 6 1 79.257 1 1 1 1 C8 bmse000910 2 6 1 79.257 1 1 1 1 C9 bmse000910 2 6 1 79.257 1 1 1 1 C7 bmse000910 2 6 1 79.257 1 1 1 1 C6 bmse000910 2 6 1 79.257 1 1 1 1 C5 bmse000910 2 6 1 79.257 1 1 1 1 C4 bmse000910 2 6 1 79.257 1 1 1 1 C3 bmse000910 2 6 1 79.257 1 1 1 1 C11 bmse000910 2 7 1 79.158 1 1 1 1 C10 bmse000910 2 7 1 79.158 1 1 1 1 C8 bmse000910 2 7 1 79.158 1 1 1 1 C9 bmse000910 2 7 1 79.158 1 1 1 1 C7 bmse000910 2 7 1 79.158 1 1 1 1 C6 bmse000910 2 7 1 79.158 1 1 1 1 C5 bmse000910 2 7 1 79.158 1 1 1 1 C4 bmse000910 2 7 1 79.158 1 1 1 1 C3 bmse000910 2 7 1 79.158 1 1 1 1 C11 bmse000910 2 8 1 77.520 1 1 1 1 C10 bmse000910 2 8 1 77.520 1 1 1 1 C8 bmse000910 2 8 1 77.520 1 1 1 1 C9 bmse000910 2 8 1 77.520 1 1 1 1 C7 bmse000910 2 8 1 77.520 1 1 1 1 C6 bmse000910 2 8 1 77.520 1 1 1 1 C5 bmse000910 2 8 1 77.520 1 1 1 1 C4 bmse000910 2 8 1 77.520 1 1 1 1 C3 bmse000910 2 8 1 77.520 1 1 1 1 C11 bmse000910 2 9 1 75.508 1 1 1 1 C10 bmse000910 2 9 1 75.508 1 1 1 1 C8 bmse000910 2 9 1 75.508 1 1 1 1 C9 bmse000910 2 9 1 75.508 1 1 1 1 C7 bmse000910 2 9 1 75.508 1 1 1 1 C6 bmse000910 2 9 1 75.508 1 1 1 1 C5 bmse000910 2 9 1 75.508 1 1 1 1 C4 bmse000910 2 9 1 75.508 1 1 1 1 C3 bmse000910 2 9 1 75.508 1 1 1 1 C11 bmse000910 2 10 1 74.434 1 1 1 1 C10 bmse000910 2 10 1 74.434 1 1 1 1 C8 bmse000910 2 10 1 74.434 1 1 1 1 C9 bmse000910 2 10 1 74.434 1 1 1 1 C7 bmse000910 2 10 1 74.434 1 1 1 1 C6 bmse000910 2 10 1 74.434 1 1 1 1 C5 bmse000910 2 10 1 74.434 1 1 1 1 C4 bmse000910 2 10 1 74.434 1 1 1 1 C3 bmse000910 2 10 1 74.434 1 1 1 1 C11 bmse000910 2 11 1 73.600 1 1 1 1 C10 bmse000910 2 11 1 73.600 1 1 1 1 C8 bmse000910 2 11 1 73.600 1 1 1 1 C9 bmse000910 2 11 1 73.600 1 1 1 1 C7 bmse000910 2 11 1 73.600 1 1 1 1 C6 bmse000910 2 11 1 73.600 1 1 1 1 C5 bmse000910 2 11 1 73.600 1 1 1 1 C4 bmse000910 2 11 1 73.600 1 1 1 1 C3 bmse000910 2 11 1 73.600 1 1 1 1 C11 bmse000910 2 12 1 73.347 1 1 1 1 C10 bmse000910 2 12 1 73.347 1 1 1 1 C8 bmse000910 2 12 1 73.347 1 1 1 1 C9 bmse000910 2 12 1 73.347 1 1 1 1 C7 bmse000910 2 12 1 73.347 1 1 1 1 C6 bmse000910 2 12 1 73.347 1 1 1 1 C5 bmse000910 2 12 1 73.347 1 1 1 1 C4 bmse000910 2 12 1 73.347 1 1 1 1 C3 bmse000910 2 12 1 73.347 1 1 1 1 C11 bmse000910 2 13 1 73.258 1 1 1 1 C10 bmse000910 2 13 1 73.258 1 1 1 1 C8 bmse000910 2 13 1 73.258 1 1 1 1 C9 bmse000910 2 13 1 73.258 1 1 1 1 C7 bmse000910 2 13 1 73.258 1 1 1 1 C6 bmse000910 2 13 1 73.258 1 1 1 1 C5 bmse000910 2 13 1 73.258 1 1 1 1 C4 bmse000910 2 13 1 73.258 1 1 1 1 C3 bmse000910 2 13 1 73.258 1 1 1 1 C11 bmse000910 2 14 1 72.911 1 1 1 1 C10 bmse000910 2 14 1 72.911 1 1 1 1 C8 bmse000910 2 14 1 72.911 1 1 1 1 C9 bmse000910 2 14 1 72.911 1 1 1 1 C7 bmse000910 2 14 1 72.911 1 1 1 1 C6 bmse000910 2 14 1 72.911 1 1 1 1 C5 bmse000910 2 14 1 72.911 1 1 1 1 C4 bmse000910 2 14 1 72.911 1 1 1 1 C3 bmse000910 2 14 1 72.911 1 1 1 1 C11 bmse000910 2 15 1 71.684 1 1 1 1 C10 bmse000910 2 15 1 71.684 1 1 1 1 C8 bmse000910 2 15 1 71.684 1 1 1 1 C9 bmse000910 2 15 1 71.684 1 1 1 1 C7 bmse000910 2 15 1 71.684 1 1 1 1 C6 bmse000910 2 15 1 71.684 1 1 1 1 C5 bmse000910 2 15 1 71.684 1 1 1 1 C4 bmse000910 2 15 1 71.684 1 1 1 1 C3 bmse000910 2 15 1 71.684 1 1 1 1 C11 bmse000910 2 16 1 69.428 1 1 1 1 C10 bmse000910 2 16 1 69.428 1 1 1 1 C8 bmse000910 2 16 1 69.428 1 1 1 1 C9 bmse000910 2 16 1 69.428 1 1 1 1 C7 bmse000910 2 16 1 69.428 1 1 1 1 C6 bmse000910 2 16 1 69.428 1 1 1 1 C5 bmse000910 2 16 1 69.428 1 1 1 1 C4 bmse000910 2 16 1 69.428 1 1 1 1 C3 bmse000910 2 16 1 69.428 1 1 1 1 C11 bmse000910 2 17 1 63.749 1 1 1 1 C2 bmse000910 2 17 1 63.749 1 1 1 1 C1 bmse000910 2 18 1 63.218 1 1 1 1 C2 bmse000910 2 18 1 63.218 1 1 1 1 C1 bmse000910 2 19 1 57.094 1 1 1 1 C2 bmse000910 2 19 1 57.094 1 1 1 1 C1 bmse000910 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000910 2 2 bmse000910 2 3 bmse000910 2 4 bmse000910 2 5 bmse000910 2 6 bmse000910 2 7 bmse000910 2 8 bmse000910 2 9 bmse000910 2 10 bmse000910 2 11 bmse000910 2 12 bmse000910 2 13 bmse000910 2 14 bmse000910 2 15 bmse000910 2 16 bmse000910 2 17 bmse000910 2 18 bmse000910 2 19 bmse000910 2 20 bmse000910 2 21 bmse000910 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.07 Height bmse000910 2 2 7.77 Height bmse000910 2 3 7.70 Height bmse000910 2 4 4.06 Height bmse000910 2 5 7.98 Height bmse000910 2 6 3.57 Height bmse000910 2 7 10.95 Height bmse000910 2 8 3.33 Height bmse000910 2 9 9.52 Height bmse000910 2 10 3.56 Height bmse000910 2 11 8.29 Height bmse000910 2 12 3.98 Height bmse000910 2 13 10.32 Height bmse000910 2 14 7.37 Height bmse000910 2 15 7.69 Height bmse000910 2 16 8.36 Height bmse000910 2 17 7.09 Height bmse000910 2 18 6.88 Height bmse000910 2 19 6.89 Height bmse000910 2 20 7.19 Height bmse000910 2 21 6.58 Height bmse000910 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 102.9412 bmse000910 2 2 1 102.8987 bmse000910 2 3 1 96.5594 bmse000910 2 4 1 96.4220 bmse000910 2 5 1 79.5703 bmse000910 2 6 1 79.2566 bmse000910 2 7 1 79.1578 bmse000910 2 8 1 77.5204 bmse000910 2 9 1 75.5075 bmse000910 2 10 1 74.4342 bmse000910 2 11 1 73.6002 bmse000910 2 12 1 73.3472 bmse000910 2 13 1 73.2579 bmse000910 2 14 1 72.9109 bmse000910 2 15 1 71.6837 bmse000910 2 16 1 69.4283 bmse000910 2 17 1 63.7488 bmse000910 2 18 1 63.2175 bmse000910 2 19 1 57.0944 bmse000910 2 20 1 21.8290 bmse000910 2 21 1 17.6972 bmse000910 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000910 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000910 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000910 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000910 3 2 bmse000910 3 3 bmse000910 3 4 bmse000910 3 5 bmse000910 3 6 bmse000910 3 7 bmse000910 3 8 bmse000910 3 9 bmse000910 3 10 bmse000910 3 11 bmse000910 3 12 bmse000910 3 13 bmse000910 3 14 bmse000910 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 102.896 bmse000910 3 2 1 96.558 bmse000910 3 3 1 96.418 bmse000910 3 4 1 79.571 bmse000910 3 5 1 79.252 bmse000910 3 6 1 79.154 bmse000910 3 7 1 75.499 bmse000910 3 8 1 74.430 bmse000910 3 9 1 73.598 bmse000910 3 10 1 73.341 bmse000910 3 11 1 73.252 bmse000910 3 12 1 72.907 bmse000910 3 13 1 71.683 bmse000910 3 14 1 69.425 bmse000910 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.896 1 1 1 1 C12 bmse000910 3 2 1 96.558 1 1 1 1 C10 bmse000910 3 2 1 96.558 1 1 1 1 C8 bmse000910 3 2 1 96.558 1 1 1 1 C9 bmse000910 3 2 1 96.558 1 1 1 1 C7 bmse000910 3 2 1 96.558 1 1 1 1 C6 bmse000910 3 2 1 96.558 1 1 1 1 C5 bmse000910 3 2 1 96.558 1 1 1 1 C4 bmse000910 3 2 1 96.558 1 1 1 1 C3 bmse000910 3 2 1 96.558 1 1 1 1 C11 bmse000910 3 3 1 96.418 1 1 1 1 C10 bmse000910 3 3 1 96.418 1 1 1 1 C8 bmse000910 3 3 1 96.418 1 1 1 1 C9 bmse000910 3 3 1 96.418 1 1 1 1 C7 bmse000910 3 3 1 96.418 1 1 1 1 C6 bmse000910 3 3 1 96.418 1 1 1 1 C5 bmse000910 3 3 1 96.418 1 1 1 1 C4 bmse000910 3 3 1 96.418 1 1 1 1 C3 bmse000910 3 3 1 96.418 1 1 1 1 C11 bmse000910 3 4 1 79.571 1 1 1 1 C10 bmse000910 3 4 1 79.571 1 1 1 1 C8 bmse000910 3 4 1 79.571 1 1 1 1 C9 bmse000910 3 4 1 79.571 1 1 1 1 C7 bmse000910 3 4 1 79.571 1 1 1 1 C6 bmse000910 3 4 1 79.571 1 1 1 1 C5 bmse000910 3 4 1 79.571 1 1 1 1 C4 bmse000910 3 4 1 79.571 1 1 1 1 C3 bmse000910 3 4 1 79.571 1 1 1 1 C11 bmse000910 3 5 1 79.252 1 1 1 1 C10 bmse000910 3 5 1 79.252 1 1 1 1 C8 bmse000910 3 5 1 79.252 1 1 1 1 C9 bmse000910 3 5 1 79.252 1 1 1 1 C7 bmse000910 3 5 1 79.252 1 1 1 1 C6 bmse000910 3 5 1 79.252 1 1 1 1 C5 bmse000910 3 5 1 79.252 1 1 1 1 C4 bmse000910 3 5 1 79.252 1 1 1 1 C3 bmse000910 3 5 1 79.252 1 1 1 1 C11 bmse000910 3 6 1 79.154 1 1 1 1 C10 bmse000910 3 6 1 79.154 1 1 1 1 C8 bmse000910 3 6 1 79.154 1 1 1 1 C9 bmse000910 3 6 1 79.154 1 1 1 1 C7 bmse000910 3 6 1 79.154 1 1 1 1 C6 bmse000910 3 6 1 79.154 1 1 1 1 C5 bmse000910 3 6 1 79.154 1 1 1 1 C4 bmse000910 3 6 1 79.154 1 1 1 1 C3 bmse000910 3 6 1 79.154 1 1 1 1 C11 bmse000910 3 7 1 75.499 1 1 1 1 C10 bmse000910 3 7 1 75.499 1 1 1 1 C8 bmse000910 3 7 1 75.499 1 1 1 1 C9 bmse000910 3 7 1 75.499 1 1 1 1 C7 bmse000910 3 7 1 75.499 1 1 1 1 C6 bmse000910 3 7 1 75.499 1 1 1 1 C5 bmse000910 3 7 1 75.499 1 1 1 1 C4 bmse000910 3 7 1 75.499 1 1 1 1 C3 bmse000910 3 7 1 75.499 1 1 1 1 C11 bmse000910 3 8 1 74.430 1 1 1 1 C10 bmse000910 3 8 1 74.430 1 1 1 1 C8 bmse000910 3 8 1 74.430 1 1 1 1 C9 bmse000910 3 8 1 74.430 1 1 1 1 C7 bmse000910 3 8 1 74.430 1 1 1 1 C6 bmse000910 3 8 1 74.430 1 1 1 1 C5 bmse000910 3 8 1 74.430 1 1 1 1 C4 bmse000910 3 8 1 74.430 1 1 1 1 C3 bmse000910 3 8 1 74.430 1 1 1 1 C11 bmse000910 3 9 1 73.598 1 1 1 1 C10 bmse000910 3 9 1 73.598 1 1 1 1 C8 bmse000910 3 9 1 73.598 1 1 1 1 C9 bmse000910 3 9 1 73.598 1 1 1 1 C7 bmse000910 3 9 1 73.598 1 1 1 1 C6 bmse000910 3 9 1 73.598 1 1 1 1 C5 bmse000910 3 9 1 73.598 1 1 1 1 C4 bmse000910 3 9 1 73.598 1 1 1 1 C3 bmse000910 3 9 1 73.598 1 1 1 1 C11 bmse000910 3 10 1 73.341 1 1 1 1 C10 bmse000910 3 10 1 73.341 1 1 1 1 C8 bmse000910 3 10 1 73.341 1 1 1 1 C9 bmse000910 3 10 1 73.341 1 1 1 1 C7 bmse000910 3 10 1 73.341 1 1 1 1 C6 bmse000910 3 10 1 73.341 1 1 1 1 C5 bmse000910 3 10 1 73.341 1 1 1 1 C4 bmse000910 3 10 1 73.341 1 1 1 1 C3 bmse000910 3 10 1 73.341 1 1 1 1 C11 bmse000910 3 11 1 73.252 1 1 1 1 C10 bmse000910 3 11 1 73.252 1 1 1 1 C8 bmse000910 3 11 1 73.252 1 1 1 1 C9 bmse000910 3 11 1 73.252 1 1 1 1 C7 bmse000910 3 11 1 73.252 1 1 1 1 C6 bmse000910 3 11 1 73.252 1 1 1 1 C5 bmse000910 3 11 1 73.252 1 1 1 1 C4 bmse000910 3 11 1 73.252 1 1 1 1 C3 bmse000910 3 11 1 73.252 1 1 1 1 C11 bmse000910 3 12 1 72.907 1 1 1 1 C10 bmse000910 3 12 1 72.907 1 1 1 1 C8 bmse000910 3 12 1 72.907 1 1 1 1 C9 bmse000910 3 12 1 72.907 1 1 1 1 C7 bmse000910 3 12 1 72.907 1 1 1 1 C6 bmse000910 3 12 1 72.907 1 1 1 1 C5 bmse000910 3 12 1 72.907 1 1 1 1 C4 bmse000910 3 12 1 72.907 1 1 1 1 C3 bmse000910 3 12 1 72.907 1 1 1 1 C11 bmse000910 3 13 1 71.683 1 1 1 1 C10 bmse000910 3 13 1 71.683 1 1 1 1 C8 bmse000910 3 13 1 71.683 1 1 1 1 C9 bmse000910 3 13 1 71.683 1 1 1 1 C7 bmse000910 3 13 1 71.683 1 1 1 1 C6 bmse000910 3 13 1 71.683 1 1 1 1 C5 bmse000910 3 13 1 71.683 1 1 1 1 C4 bmse000910 3 13 1 71.683 1 1 1 1 C3 bmse000910 3 13 1 71.683 1 1 1 1 C11 bmse000910 3 14 1 69.425 1 1 1 1 C10 bmse000910 3 14 1 69.425 1 1 1 1 C8 bmse000910 3 14 1 69.425 1 1 1 1 C9 bmse000910 3 14 1 69.425 1 1 1 1 C7 bmse000910 3 14 1 69.425 1 1 1 1 C6 bmse000910 3 14 1 69.425 1 1 1 1 C5 bmse000910 3 14 1 69.425 1 1 1 1 C4 bmse000910 3 14 1 69.425 1 1 1 1 C3 bmse000910 3 14 1 69.425 1 1 1 1 C11 bmse000910 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000910 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000910 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000910 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000910 4 2 bmse000910 4 3 bmse000910 4 4 bmse000910 4 5 bmse000910 4 6 bmse000910 4 7 bmse000910 4 8 bmse000910 4 9 bmse000910 4 10 bmse000910 4 11 bmse000910 4 12 bmse000910 4 13 bmse000910 4 14 bmse000910 4 15 bmse000910 4 16 bmse000910 4 17 bmse000910 4 18 bmse000910 4 19 bmse000910 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 102.942 positive bmse000910 4 2 1 102.900 positive bmse000910 4 3 1 96.561 positive bmse000910 4 4 1 96.423 positive bmse000910 4 5 1 79.571 positive bmse000910 4 6 1 79.255 positive bmse000910 4 7 1 79.158 positive bmse000910 4 8 1 77.521 positive bmse000910 4 9 1 75.508 positive bmse000910 4 10 1 74.435 positive bmse000910 4 11 1 73.600 positive bmse000910 4 12 1 73.346 positive bmse000910 4 13 1 73.257 positive bmse000910 4 14 1 72.910 positive bmse000910 4 15 1 71.682 positive bmse000910 4 16 1 69.427 positive bmse000910 4 17 1 63.747 negative bmse000910 4 18 1 63.218 negative bmse000910 4 19 1 57.094 negative bmse000910 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.942 1 1 1 1 C12 bmse000910 4 2 1 102.900 1 1 1 1 C12 bmse000910 4 3 1 96.561 1 1 1 1 C10 bmse000910 4 3 1 96.561 1 1 1 1 C8 bmse000910 4 3 1 96.561 1 1 1 1 C9 bmse000910 4 3 1 96.561 1 1 1 1 C7 bmse000910 4 3 1 96.561 1 1 1 1 C6 bmse000910 4 3 1 96.561 1 1 1 1 C5 bmse000910 4 3 1 96.561 1 1 1 1 C4 bmse000910 4 3 1 96.561 1 1 1 1 C3 bmse000910 4 3 1 96.561 1 1 1 1 C11 bmse000910 4 4 1 96.423 1 1 1 1 C10 bmse000910 4 4 1 96.423 1 1 1 1 C8 bmse000910 4 4 1 96.423 1 1 1 1 C9 bmse000910 4 4 1 96.423 1 1 1 1 C7 bmse000910 4 4 1 96.423 1 1 1 1 C6 bmse000910 4 4 1 96.423 1 1 1 1 C5 bmse000910 4 4 1 96.423 1 1 1 1 C4 bmse000910 4 4 1 96.423 1 1 1 1 C3 bmse000910 4 4 1 96.423 1 1 1 1 C11 bmse000910 4 5 1 79.571 1 1 1 1 C10 bmse000910 4 5 1 79.571 1 1 1 1 C8 bmse000910 4 5 1 79.571 1 1 1 1 C9 bmse000910 4 5 1 79.571 1 1 1 1 C7 bmse000910 4 5 1 79.571 1 1 1 1 C6 bmse000910 4 5 1 79.571 1 1 1 1 C5 bmse000910 4 5 1 79.571 1 1 1 1 C4 bmse000910 4 5 1 79.571 1 1 1 1 C3 bmse000910 4 5 1 79.571 1 1 1 1 C11 bmse000910 4 6 1 79.255 1 1 1 1 C10 bmse000910 4 6 1 79.255 1 1 1 1 C8 bmse000910 4 6 1 79.255 1 1 1 1 C9 bmse000910 4 6 1 79.255 1 1 1 1 C7 bmse000910 4 6 1 79.255 1 1 1 1 C6 bmse000910 4 6 1 79.255 1 1 1 1 C5 bmse000910 4 6 1 79.255 1 1 1 1 C4 bmse000910 4 6 1 79.255 1 1 1 1 C3 bmse000910 4 6 1 79.255 1 1 1 1 C11 bmse000910 4 7 1 79.158 1 1 1 1 C10 bmse000910 4 7 1 79.158 1 1 1 1 C8 bmse000910 4 7 1 79.158 1 1 1 1 C9 bmse000910 4 7 1 79.158 1 1 1 1 C7 bmse000910 4 7 1 79.158 1 1 1 1 C6 bmse000910 4 7 1 79.158 1 1 1 1 C5 bmse000910 4 7 1 79.158 1 1 1 1 C4 bmse000910 4 7 1 79.158 1 1 1 1 C3 bmse000910 4 7 1 79.158 1 1 1 1 C11 bmse000910 4 8 1 77.521 1 1 1 1 C10 bmse000910 4 8 1 77.521 1 1 1 1 C8 bmse000910 4 8 1 77.521 1 1 1 1 C9 bmse000910 4 8 1 77.521 1 1 1 1 C7 bmse000910 4 8 1 77.521 1 1 1 1 C6 bmse000910 4 8 1 77.521 1 1 1 1 C5 bmse000910 4 8 1 77.521 1 1 1 1 C4 bmse000910 4 8 1 77.521 1 1 1 1 C3 bmse000910 4 8 1 77.521 1 1 1 1 C11 bmse000910 4 9 1 75.508 1 1 1 1 C10 bmse000910 4 9 1 75.508 1 1 1 1 C8 bmse000910 4 9 1 75.508 1 1 1 1 C9 bmse000910 4 9 1 75.508 1 1 1 1 C7 bmse000910 4 9 1 75.508 1 1 1 1 C6 bmse000910 4 9 1 75.508 1 1 1 1 C5 bmse000910 4 9 1 75.508 1 1 1 1 C4 bmse000910 4 9 1 75.508 1 1 1 1 C3 bmse000910 4 9 1 75.508 1 1 1 1 C11 bmse000910 4 10 1 74.435 1 1 1 1 C10 bmse000910 4 10 1 74.435 1 1 1 1 C8 bmse000910 4 10 1 74.435 1 1 1 1 C9 bmse000910 4 10 1 74.435 1 1 1 1 C7 bmse000910 4 10 1 74.435 1 1 1 1 C6 bmse000910 4 10 1 74.435 1 1 1 1 C5 bmse000910 4 10 1 74.435 1 1 1 1 C4 bmse000910 4 10 1 74.435 1 1 1 1 C3 bmse000910 4 10 1 74.435 1 1 1 1 C11 bmse000910 4 11 1 73.600 1 1 1 1 C10 bmse000910 4 11 1 73.600 1 1 1 1 C8 bmse000910 4 11 1 73.600 1 1 1 1 C9 bmse000910 4 11 1 73.600 1 1 1 1 C7 bmse000910 4 11 1 73.600 1 1 1 1 C6 bmse000910 4 11 1 73.600 1 1 1 1 C5 bmse000910 4 11 1 73.600 1 1 1 1 C4 bmse000910 4 11 1 73.600 1 1 1 1 C3 bmse000910 4 11 1 73.600 1 1 1 1 C11 bmse000910 4 12 1 73.346 1 1 1 1 C10 bmse000910 4 12 1 73.346 1 1 1 1 C8 bmse000910 4 12 1 73.346 1 1 1 1 C9 bmse000910 4 12 1 73.346 1 1 1 1 C7 bmse000910 4 12 1 73.346 1 1 1 1 C6 bmse000910 4 12 1 73.346 1 1 1 1 C5 bmse000910 4 12 1 73.346 1 1 1 1 C4 bmse000910 4 12 1 73.346 1 1 1 1 C3 bmse000910 4 12 1 73.346 1 1 1 1 C11 bmse000910 4 13 1 73.257 1 1 1 1 C10 bmse000910 4 13 1 73.257 1 1 1 1 C8 bmse000910 4 13 1 73.257 1 1 1 1 C9 bmse000910 4 13 1 73.257 1 1 1 1 C7 bmse000910 4 13 1 73.257 1 1 1 1 C6 bmse000910 4 13 1 73.257 1 1 1 1 C5 bmse000910 4 13 1 73.257 1 1 1 1 C4 bmse000910 4 13 1 73.257 1 1 1 1 C3 bmse000910 4 13 1 73.257 1 1 1 1 C11 bmse000910 4 14 1 72.910 1 1 1 1 C10 bmse000910 4 14 1 72.910 1 1 1 1 C8 bmse000910 4 14 1 72.910 1 1 1 1 C9 bmse000910 4 14 1 72.910 1 1 1 1 C7 bmse000910 4 14 1 72.910 1 1 1 1 C6 bmse000910 4 14 1 72.910 1 1 1 1 C5 bmse000910 4 14 1 72.910 1 1 1 1 C4 bmse000910 4 14 1 72.910 1 1 1 1 C3 bmse000910 4 14 1 72.910 1 1 1 1 C11 bmse000910 4 15 1 71.682 1 1 1 1 C10 bmse000910 4 15 1 71.682 1 1 1 1 C8 bmse000910 4 15 1 71.682 1 1 1 1 C9 bmse000910 4 15 1 71.682 1 1 1 1 C7 bmse000910 4 15 1 71.682 1 1 1 1 C6 bmse000910 4 15 1 71.682 1 1 1 1 C5 bmse000910 4 15 1 71.682 1 1 1 1 C4 bmse000910 4 15 1 71.682 1 1 1 1 C3 bmse000910 4 15 1 71.682 1 1 1 1 C11 bmse000910 4 16 1 69.427 1 1 1 1 C10 bmse000910 4 16 1 69.427 1 1 1 1 C8 bmse000910 4 16 1 69.427 1 1 1 1 C9 bmse000910 4 16 1 69.427 1 1 1 1 C7 bmse000910 4 16 1 69.427 1 1 1 1 C6 bmse000910 4 16 1 69.427 1 1 1 1 C5 bmse000910 4 16 1 69.427 1 1 1 1 C4 bmse000910 4 16 1 69.427 1 1 1 1 C3 bmse000910 4 16 1 69.427 1 1 1 1 C11 bmse000910 4 17 1 63.747 1 1 1 1 C2 bmse000910 4 17 1 63.747 1 1 1 1 C1 bmse000910 4 18 1 63.218 1 1 1 1 C2 bmse000910 4 18 1 63.218 1 1 1 1 C1 bmse000910 4 19 1 57.094 1 1 1 1 C2 bmse000910 4 19 1 57.094 1 1 1 1 C1 bmse000910 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000910 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000910 5 2 C 13 'Full C' 20819.9001010167 bmse000910 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000910 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000910 5 2 bmse000910 5 3 bmse000910 5 4 bmse000910 5 5 bmse000910 5 6 bmse000910 5 7 bmse000910 5 8 bmse000910 5 9 bmse000910 5 10 bmse000910 5 11 bmse000910 5 12 bmse000910 5 13 bmse000910 5 14 bmse000910 5 15 bmse000910 5 16 bmse000910 5 17 bmse000910 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.733 1JCH bmse000910 5 1 2 102.871 1JCH bmse000910 5 2 1 5.171 1JCH bmse000910 5 2 2 96.607 1JCH bmse000910 5 3 1 4.908 1JCH bmse000910 5 3 2 96.433 1JCH bmse000910 5 4 1 3.890 1JCH bmse000910 5 4 2 79.566 1JCH bmse000910 5 5 1 3.813 1JCH bmse000910 5 5 2 79.246 1JCH bmse000910 5 6 1 3.437 1JCH bmse000910 5 6 2 79.158 1JCH bmse000910 5 7 1 3.493 1JCH bmse000910 5 7 2 77.529 1JCH bmse000910 5 8 1 3.652 1JCH bmse000910 5 8 2 75.521 1JCH bmse000910 5 9 1 3.802 1JCH bmse000910 5 9 2 74.386 1JCH bmse000910 5 10 1 3.895 1JCH bmse000910 5 10 2 73.571 1JCH bmse000910 5 11 1 4.062 1JCH bmse000910 5 11 2 73.251 1JCH bmse000910 5 12 1 3.989 1JCH bmse000910 5 12 2 72.989 1JCH bmse000910 5 13 1 3.968 1JCH bmse000910 5 13 2 71.708 1JCH bmse000910 5 14 1 3.562 1JCH bmse000910 5 14 2 69.409 1JCH bmse000910 5 15 1 3.945 1JCH bmse000910 5 15 2 63.752 1JCH bmse000910 5 16 1 3.735 1JCH bmse000910 5 16 2 63.679 1JCH bmse000910 5 17 1 3.835 1JCH bmse000910 5 17 2 63.201 1JCH bmse000910 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.733 1 1 1 1 H37 bmse000910 5 1 2 102.871 1 1 1 1 C12 bmse000910 5 2 1 5.171 1 1 1 1 H35 bmse000910 5 2 1 5.171 1 1 1 1 H33 bmse000910 5 2 1 5.171 1 1 1 1 H34 bmse000910 5 2 1 5.171 1 1 1 1 H32 bmse000910 5 2 1 5.171 1 1 1 1 H31 bmse000910 5 2 1 5.171 1 1 1 1 H30 bmse000910 5 2 1 5.171 1 1 1 1 H29 bmse000910 5 2 1 5.171 1 1 1 1 H28 bmse000910 5 2 2 96.607 1 1 1 1 C10 bmse000910 5 2 2 96.607 1 1 1 1 C8 bmse000910 5 2 2 96.607 1 1 1 1 C9 bmse000910 5 2 2 96.607 1 1 1 1 C7 bmse000910 5 2 2 96.607 1 1 1 1 C6 bmse000910 5 2 2 96.607 1 1 1 1 C5 bmse000910 5 2 2 96.607 1 1 1 1 C4 bmse000910 5 2 2 96.607 1 1 1 1 C3 bmse000910 5 2 2 96.607 1 1 1 1 C11 bmse000910 5 3 1 4.908 1 1 1 1 H35 bmse000910 5 3 1 4.908 1 1 1 1 H33 bmse000910 5 3 1 4.908 1 1 1 1 H34 bmse000910 5 3 1 4.908 1 1 1 1 H32 bmse000910 5 3 1 4.908 1 1 1 1 H31 bmse000910 5 3 1 4.908 1 1 1 1 H30 bmse000910 5 3 1 4.908 1 1 1 1 H29 bmse000910 5 3 1 4.908 1 1 1 1 H28 bmse000910 5 3 2 96.433 1 1 1 1 C10 bmse000910 5 3 2 96.433 1 1 1 1 C8 bmse000910 5 3 2 96.433 1 1 1 1 C9 bmse000910 5 3 2 96.433 1 1 1 1 C7 bmse000910 5 3 2 96.433 1 1 1 1 C6 bmse000910 5 3 2 96.433 1 1 1 1 C5 bmse000910 5 3 2 96.433 1 1 1 1 C4 bmse000910 5 3 2 96.433 1 1 1 1 C3 bmse000910 5 3 2 96.433 1 1 1 1 C11 bmse000910 5 4 1 3.890 1 1 1 1 H35 bmse000910 5 4 1 3.890 1 1 1 1 H33 bmse000910 5 4 1 3.890 1 1 1 1 H34 bmse000910 5 4 1 3.890 1 1 1 1 H32 bmse000910 5 4 1 3.890 1 1 1 1 H31 bmse000910 5 4 1 3.890 1 1 1 1 H30 bmse000910 5 4 1 3.890 1 1 1 1 H29 bmse000910 5 4 1 3.890 1 1 1 1 H28 bmse000910 5 4 2 79.566 1 1 1 1 C10 bmse000910 5 4 2 79.566 1 1 1 1 C8 bmse000910 5 4 2 79.566 1 1 1 1 C9 bmse000910 5 4 2 79.566 1 1 1 1 C7 bmse000910 5 4 2 79.566 1 1 1 1 C6 bmse000910 5 4 2 79.566 1 1 1 1 C5 bmse000910 5 4 2 79.566 1 1 1 1 C4 bmse000910 5 4 2 79.566 1 1 1 1 C3 bmse000910 5 4 2 79.566 1 1 1 1 C11 bmse000910 5 5 1 3.813 1 1 1 1 H35 bmse000910 5 5 1 3.813 1 1 1 1 H33 bmse000910 5 5 1 3.813 1 1 1 1 H34 bmse000910 5 5 1 3.813 1 1 1 1 H32 bmse000910 5 5 1 3.813 1 1 1 1 H31 bmse000910 5 5 1 3.813 1 1 1 1 H30 bmse000910 5 5 1 3.813 1 1 1 1 H29 bmse000910 5 5 1 3.813 1 1 1 1 H28 bmse000910 5 5 2 79.246 1 1 1 1 C10 bmse000910 5 5 2 79.246 1 1 1 1 C8 bmse000910 5 5 2 79.246 1 1 1 1 C9 bmse000910 5 5 2 79.246 1 1 1 1 C7 bmse000910 5 5 2 79.246 1 1 1 1 C6 bmse000910 5 5 2 79.246 1 1 1 1 C5 bmse000910 5 5 2 79.246 1 1 1 1 C4 bmse000910 5 5 2 79.246 1 1 1 1 C3 bmse000910 5 5 2 79.246 1 1 1 1 C11 bmse000910 5 6 1 3.437 1 1 1 1 H35 bmse000910 5 6 1 3.437 1 1 1 1 H33 bmse000910 5 6 1 3.437 1 1 1 1 H34 bmse000910 5 6 1 3.437 1 1 1 1 H32 bmse000910 5 6 1 3.437 1 1 1 1 H31 bmse000910 5 6 1 3.437 1 1 1 1 H30 bmse000910 5 6 1 3.437 1 1 1 1 H29 bmse000910 5 6 1 3.437 1 1 1 1 H28 bmse000910 5 6 2 79.158 1 1 1 1 C10 bmse000910 5 6 2 79.158 1 1 1 1 C8 bmse000910 5 6 2 79.158 1 1 1 1 C9 bmse000910 5 6 2 79.158 1 1 1 1 C7 bmse000910 5 6 2 79.158 1 1 1 1 C6 bmse000910 5 6 2 79.158 1 1 1 1 C5 bmse000910 5 6 2 79.158 1 1 1 1 C4 bmse000910 5 6 2 79.158 1 1 1 1 C3 bmse000910 5 6 2 79.158 1 1 1 1 C11 bmse000910 5 7 1 3.493 1 1 1 1 H35 bmse000910 5 7 1 3.493 1 1 1 1 H33 bmse000910 5 7 1 3.493 1 1 1 1 H34 bmse000910 5 7 1 3.493 1 1 1 1 H32 bmse000910 5 7 1 3.493 1 1 1 1 H31 bmse000910 5 7 1 3.493 1 1 1 1 H30 bmse000910 5 7 1 3.493 1 1 1 1 H29 bmse000910 5 7 1 3.493 1 1 1 1 H28 bmse000910 5 7 2 77.529 1 1 1 1 C10 bmse000910 5 7 2 77.529 1 1 1 1 C8 bmse000910 5 7 2 77.529 1 1 1 1 C9 bmse000910 5 7 2 77.529 1 1 1 1 C7 bmse000910 5 7 2 77.529 1 1 1 1 C6 bmse000910 5 7 2 77.529 1 1 1 1 C5 bmse000910 5 7 2 77.529 1 1 1 1 C4 bmse000910 5 7 2 77.529 1 1 1 1 C3 bmse000910 5 7 2 77.529 1 1 1 1 C11 bmse000910 5 8 1 3.652 1 1 1 1 H35 bmse000910 5 8 1 3.652 1 1 1 1 H33 bmse000910 5 8 1 3.652 1 1 1 1 H34 bmse000910 5 8 1 3.652 1 1 1 1 H32 bmse000910 5 8 1 3.652 1 1 1 1 H31 bmse000910 5 8 1 3.652 1 1 1 1 H30 bmse000910 5 8 1 3.652 1 1 1 1 H29 bmse000910 5 8 1 3.652 1 1 1 1 H28 bmse000910 5 8 2 75.521 1 1 1 1 C10 bmse000910 5 8 2 75.521 1 1 1 1 C8 bmse000910 5 8 2 75.521 1 1 1 1 C9 bmse000910 5 8 2 75.521 1 1 1 1 C7 bmse000910 5 8 2 75.521 1 1 1 1 C6 bmse000910 5 8 2 75.521 1 1 1 1 C5 bmse000910 5 8 2 75.521 1 1 1 1 C4 bmse000910 5 8 2 75.521 1 1 1 1 C3 bmse000910 5 8 2 75.521 1 1 1 1 C11 bmse000910 5 9 1 3.802 1 1 1 1 H35 bmse000910 5 9 1 3.802 1 1 1 1 H33 bmse000910 5 9 1 3.802 1 1 1 1 H34 bmse000910 5 9 1 3.802 1 1 1 1 H32 bmse000910 5 9 1 3.802 1 1 1 1 H31 bmse000910 5 9 1 3.802 1 1 1 1 H30 bmse000910 5 9 1 3.802 1 1 1 1 H29 bmse000910 5 9 1 3.802 1 1 1 1 H28 bmse000910 5 9 2 74.386 1 1 1 1 C10 bmse000910 5 9 2 74.386 1 1 1 1 C8 bmse000910 5 9 2 74.386 1 1 1 1 C9 bmse000910 5 9 2 74.386 1 1 1 1 C7 bmse000910 5 9 2 74.386 1 1 1 1 C6 bmse000910 5 9 2 74.386 1 1 1 1 C5 bmse000910 5 9 2 74.386 1 1 1 1 C4 bmse000910 5 9 2 74.386 1 1 1 1 C3 bmse000910 5 9 2 74.386 1 1 1 1 C11 bmse000910 5 10 1 3.895 1 1 1 1 H35 bmse000910 5 10 1 3.895 1 1 1 1 H33 bmse000910 5 10 1 3.895 1 1 1 1 H34 bmse000910 5 10 1 3.895 1 1 1 1 H32 bmse000910 5 10 1 3.895 1 1 1 1 H31 bmse000910 5 10 1 3.895 1 1 1 1 H30 bmse000910 5 10 1 3.895 1 1 1 1 H29 bmse000910 5 10 1 3.895 1 1 1 1 H28 bmse000910 5 10 2 73.571 1 1 1 1 C10 bmse000910 5 10 2 73.571 1 1 1 1 C8 bmse000910 5 10 2 73.571 1 1 1 1 C9 bmse000910 5 10 2 73.571 1 1 1 1 C7 bmse000910 5 10 2 73.571 1 1 1 1 C6 bmse000910 5 10 2 73.571 1 1 1 1 C5 bmse000910 5 10 2 73.571 1 1 1 1 C4 bmse000910 5 10 2 73.571 1 1 1 1 C3 bmse000910 5 10 2 73.571 1 1 1 1 C11 bmse000910 5 11 1 4.062 1 1 1 1 H35 bmse000910 5 11 1 4.062 1 1 1 1 H33 bmse000910 5 11 1 4.062 1 1 1 1 H34 bmse000910 5 11 1 4.062 1 1 1 1 H32 bmse000910 5 11 1 4.062 1 1 1 1 H31 bmse000910 5 11 1 4.062 1 1 1 1 H30 bmse000910 5 11 1 4.062 1 1 1 1 H29 bmse000910 5 11 1 4.062 1 1 1 1 H28 bmse000910 5 11 2 73.251 1 1 1 1 C10 bmse000910 5 11 2 73.251 1 1 1 1 C8 bmse000910 5 11 2 73.251 1 1 1 1 C9 bmse000910 5 11 2 73.251 1 1 1 1 C7 bmse000910 5 11 2 73.251 1 1 1 1 C6 bmse000910 5 11 2 73.251 1 1 1 1 C5 bmse000910 5 11 2 73.251 1 1 1 1 C4 bmse000910 5 11 2 73.251 1 1 1 1 C3 bmse000910 5 11 2 73.251 1 1 1 1 C11 bmse000910 5 12 1 3.989 1 1 1 1 H35 bmse000910 5 12 1 3.989 1 1 1 1 H33 bmse000910 5 12 1 3.989 1 1 1 1 H34 bmse000910 5 12 1 3.989 1 1 1 1 H32 bmse000910 5 12 1 3.989 1 1 1 1 H31 bmse000910 5 12 1 3.989 1 1 1 1 H30 bmse000910 5 12 1 3.989 1 1 1 1 H29 bmse000910 5 12 1 3.989 1 1 1 1 H28 bmse000910 5 12 2 72.989 1 1 1 1 C10 bmse000910 5 12 2 72.989 1 1 1 1 C8 bmse000910 5 12 2 72.989 1 1 1 1 C9 bmse000910 5 12 2 72.989 1 1 1 1 C7 bmse000910 5 12 2 72.989 1 1 1 1 C6 bmse000910 5 12 2 72.989 1 1 1 1 C5 bmse000910 5 12 2 72.989 1 1 1 1 C4 bmse000910 5 12 2 72.989 1 1 1 1 C3 bmse000910 5 12 2 72.989 1 1 1 1 C11 bmse000910 5 13 1 3.968 1 1 1 1 H35 bmse000910 5 13 1 3.968 1 1 1 1 H33 bmse000910 5 13 1 3.968 1 1 1 1 H34 bmse000910 5 13 1 3.968 1 1 1 1 H32 bmse000910 5 13 1 3.968 1 1 1 1 H31 bmse000910 5 13 1 3.968 1 1 1 1 H30 bmse000910 5 13 1 3.968 1 1 1 1 H29 bmse000910 5 13 1 3.968 1 1 1 1 H28 bmse000910 5 13 2 71.708 1 1 1 1 C10 bmse000910 5 13 2 71.708 1 1 1 1 C8 bmse000910 5 13 2 71.708 1 1 1 1 C9 bmse000910 5 13 2 71.708 1 1 1 1 C7 bmse000910 5 13 2 71.708 1 1 1 1 C6 bmse000910 5 13 2 71.708 1 1 1 1 C5 bmse000910 5 13 2 71.708 1 1 1 1 C4 bmse000910 5 13 2 71.708 1 1 1 1 C3 bmse000910 5 13 2 71.708 1 1 1 1 C11 bmse000910 5 14 1 3.562 1 1 1 1 H35 bmse000910 5 14 1 3.562 1 1 1 1 H33 bmse000910 5 14 1 3.562 1 1 1 1 H34 bmse000910 5 14 1 3.562 1 1 1 1 H32 bmse000910 5 14 1 3.562 1 1 1 1 H31 bmse000910 5 14 1 3.562 1 1 1 1 H30 bmse000910 5 14 1 3.562 1 1 1 1 H29 bmse000910 5 14 1 3.562 1 1 1 1 H28 bmse000910 5 14 2 69.409 1 1 1 1 C10 bmse000910 5 14 2 69.409 1 1 1 1 C8 bmse000910 5 14 2 69.409 1 1 1 1 C9 bmse000910 5 14 2 69.409 1 1 1 1 C7 bmse000910 5 14 2 69.409 1 1 1 1 C6 bmse000910 5 14 2 69.409 1 1 1 1 C5 bmse000910 5 14 2 69.409 1 1 1 1 C4 bmse000910 5 14 2 69.409 1 1 1 1 C3 bmse000910 5 14 2 69.409 1 1 1 1 C11 bmse000910 5 15 1 3.945 1 1 1 1 H26 bmse000910 5 15 1 3.945 1 1 1 1 H27 bmse000910 5 15 1 3.945 1 1 1 1 H24 bmse000910 5 15 1 3.945 1 1 1 1 H25 bmse000910 5 15 2 63.752 1 1 1 1 C2 bmse000910 5 15 2 63.752 1 1 1 1 C1 bmse000910 5 16 1 3.735 1 1 1 1 H26 bmse000910 5 16 1 3.735 1 1 1 1 H27 bmse000910 5 16 1 3.735 1 1 1 1 H24 bmse000910 5 16 1 3.735 1 1 1 1 H25 bmse000910 5 16 2 63.679 1 1 1 1 C2 bmse000910 5 16 2 63.679 1 1 1 1 C1 bmse000910 5 17 1 3.835 1 1 1 1 H26 bmse000910 5 17 1 3.835 1 1 1 1 H27 bmse000910 5 17 1 3.835 1 1 1 1 H24 bmse000910 5 17 1 3.835 1 1 1 1 H25 bmse000910 5 17 2 63.201 1 1 1 1 C2 bmse000910 5 17 2 63.201 1 1 1 1 C1 bmse000910 5 stop_ save_