data_bmse000753 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000753 _Entry.Title polyoxyethylene_23_lauryl_ether _Entry.Version_type update _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000753 _Entry.BMRB_internal_directory_name polyoxyethylene_23_lauryl_ether loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000753 2 Mark Anderson E. bmse000753 3 John Markley L. bmse000753 4 Ravi Rapolu ? bmse000753 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 bmse000753 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000753 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 96 bmse000753 '1H chemical shifts' 55 bmse000753 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 . . 2010-06-23 2010-06-22 original BMRB 'Original spectra from MMC' bmse000753 2 . . 2010-08-06 2010-06-22 update Author '1H_13C_HSQC data updated' bmse000753 3 . . 2010-10-08 2010-06-22 update BMRB 'Removed empty loops for database compliance' bmse000753 4 . . 2010-10-12 2010-06-22 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000753 5 . . 2010-11-16 2010-06-22 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000753 6 . . 2011-04-04 2010-06-22 update BMRB 'Added Provenance tag to chem_comp' bmse000753 7 . . 2011-09-09 2010-06-22 update BMRB 'Brought up to date with latest Dictionary' bmse000753 8 . . 2011-12-14 2010-06-22 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000753 9 . . 2012-06-06 2010-06-22 update BMRB 'Updating transitions; fixed peak description' bmse000753 10 . . 2012-07-24 2010-06-22 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000753 11 . . 2012-09-13 2010-06-22 update BMRB 'Added PubChem SID 111677882 to database loop' bmse000753 12 . . 2012-10-17 2010-06-22 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000753 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000753 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000753 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000753 _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. bmse000753 1 2 T. Barrett T. ? bmse000753 1 3 D. Benson D. A. bmse000753 1 4 S. Bryant S. H. bmse000753 1 5 K. Canese K. ? bmse000753 1 6 V. Chetvenin V. ? bmse000753 1 7 D. Church D. M. bmse000753 1 8 M. DiCuccio M. ? bmse000753 1 9 R. Edgar R. ? bmse000753 1 10 S. Federhen S. ? bmse000753 1 11 L. Geer L. Y. bmse000753 1 12 W. Helmberg W. ? bmse000753 1 13 Y. Kapustin Y. ? bmse000753 1 14 D. Kenton D. L. bmse000753 1 15 O. Khovayko O. ? bmse000753 1 16 D. Lipman D. J. bmse000753 1 17 T. Madden T. L. bmse000753 1 18 D. Maglott D. R. bmse000753 1 19 J. Ostell J. ? bmse000753 1 20 K. Pruitt K. D. bmse000753 1 21 G. Schuler G. D. bmse000753 1 22 L. Schriml L. M. bmse000753 1 23 E. Sequeira E. ? bmse000753 1 24 S. Sherry S. T. bmse000753 1 25 K. Sirotkin K. ? bmse000753 1 26 A. Souvorov A. ? bmse000753 1 27 G. Starchenko G. ? bmse000753 1 28 T. Suzek T. O. bmse000753 1 29 R. Tatusov R. ? bmse000753 1 30 T. Tatusova T. A. bmse000753 1 31 L. Bagner L. ? bmse000753 1 32 E. Yaschenko E. ? bmse000753 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000753 _Assembly.ID 1 _Assembly.Name 'Polyoxyethylene 23 lauryl ether' _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 'Polyoxyethylene 23 lauryl ether' 1 $Polyoxyethylene-23-lauryl-ether yes native no no bmse000753 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Polyoxyethylene-23-lauryl-ether _Entity.Sf_category entity _Entity.Sf_framecode Polyoxyethylene-23-lauryl-ether _Entity.Entry_ID bmse000753 _Entity.ID 1 _Entity.Name 'Polyoxyethylene 23 lauryl ether' _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 bmse000753 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 bmse000753 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Polyoxyethylene-23-lauryl-ether n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000753 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 bmse000753 _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 $Polyoxyethylene-23-lauryl-ether 'chemical synthesis' bmse000753 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 bmse000753 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Polyoxyethylene 23 lauryl ether' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000753 _Chem_comp.InChI_code InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H30 O2' _Chem_comp.Formula_weight 230.3868 _Chem_comp.Formula_mono_iso_wt_nat 230.2245802072 _Chem_comp.Formula_mono_iso_wt_13C 244.2715479364 _Chem_comp.Formula_mono_iso_wt_15N 230.2245802072 _Chem_comp.Formula_mono_iso_wt_13C_15N 244.2715479364 _Chem_comp.Image_file_name bmse000753.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000753.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 'Romopal LN' synonym bmse000753 1 'Lubrol PX' synonym bmse000753 1 2-(dodecyloxy)ethanol synonym bmse000753 1 Laureth synonym bmse000753 1 'Lauromacrogol 400' synonym bmse000753 1 'PEG-11 Lauryl ether' synonym bmse000753 1 Aethoxysklerol synonym bmse000753 1 'Adeka Carpol M 2' synonym bmse000753 1 'Slovasol S' synonym bmse000753 1 'Nikkol BL' synonym bmse000753 1 'Carsonol L 3' synonym bmse000753 1 'Nonaethyleneglycol monododecyl ether' synonym bmse000753 1 'Actinol L3' synonym bmse000753 1 alpha-Dodecyl-omega-hydroxypoly(oxy-1,2ethanediyl) synonym bmse000753 1 'Laureth 4' synonym bmse000753 1 'Arapol 0712' synonym bmse000753 1 'Pegnol L 12' synonym bmse000753 1 Polidocanol synonym bmse000753 1 'Laureth 9' synonym bmse000753 1 alpha-Dodecyl-omega-hydroxypoly(oxyethylene) synonym bmse000753 1 'Texofor B 9' synonym bmse000753 1 'Dodecyl alcohol, ethoxylated' synonym bmse000753 1 'Adeka Carpol MBF 100' synonym bmse000753 1 'Chimipal AE 3' synonym bmse000753 1 'BL 9 (polyglycol)' synonym bmse000753 1 'Adekatol LA 1275' synonym bmse000753 1 'Dodecyl alcohol polyoxyethylene ether' synonym bmse000753 1 Cimagel synonym bmse000753 1 'Ethoxylated lauryl alcohol' synonym bmse000753 1 'Aldosperse L 9' synonym bmse000753 1 'Carsonol L 2' synonym bmse000753 1 'Simulsol P 4' synonym bmse000753 1 Ethoxysclerol synonym bmse000753 1 'Akyporox RLM 40' synonym bmse000753 1 Atossisclerol synonym bmse000753 1 'Akyporox RLM 160' synonym bmse000753 1 'Rokanol L' synonym bmse000753 1 'Alkasurf LAN 1' synonym bmse000753 1 'Actinol L 7' synonym bmse000753 1 'Mergital LM 11' synonym bmse000753 1 Laureth-11 synonym bmse000753 1 'Lubrol 12A9' synonym bmse000753 1 'Simulsol P 23' synonym bmse000753 1 'Noigen ET 160' synonym bmse000753 1 'Noniolite AL 20' synonym bmse000753 1 'Polyoxyethylenedodecyl ether' synonym bmse000753 1 'Polyoxyethylene 9-lauryl ether' synonym bmse000753 1 Aethoxysklerol synonym bmse000753 1 Hydroxypolyethoxydodecane synonym bmse000753 1 'Newcol 1203' synonym bmse000753 1 '40L (polyether)' synonym bmse000753 1 alpha-Dodecyl-omega-hydroxypoly(oxy-1,2-ethanediyl) synonym bmse000753 1 'Polyoxyethylene dodecyl mono ether' synonym bmse000753 1 'Glycols, polyethylene, monododecyl ether' synonym bmse000753 1 'Akyporox RLM 22' synonym bmse000753 1 'Ethosperse LA 23' synonym bmse000753 1 'Dodecanol, ethoxylate' synonym bmse000753 1 'Akyporox RLM 230' synonym bmse000753 1 'Poly(oxy-1,2-ethanediyl), alpha-dodecyl-omega-hydroxy-' synonym bmse000753 1 3,6,9,12,15,18,21,24,27-Nonaoxanonatriacontan-1-ol synonym bmse000753 1 'Alkasurf LAN 3' synonym bmse000753 1 Polidocanol synonym bmse000753 1 Aetoxisclerol synonym bmse000753 1 'Polyethylene glycol monododecyl ether' synonym bmse000753 1 'Polyoxyethylene lauryl ether' synonym bmse000753 1 'Ethosperse LA 12' synonym bmse000753 1 'Ethoxylated dodecyl alcohol' synonym bmse000753 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/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3 INCHI na na bmse000753 1 InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3 INCHI ALATIS 3.003 bmse000753 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 2-dodecoxyethanol PUBCHEM_IUPAC_NAME bmse000753 1 2-lauryloxyethanol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000753 1 2-dodecoxyethanol PUBCHEM_IUPAC_OPENEYE_NAME bmse000753 1 2-dodecoxyethanol PUBCHEM_IUPAC_CAS_NAME bmse000753 1 2-dodecoxyethanol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000753 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCOCCO bmse000753 1 isomeric CCCCCCCCCCCCOCCO bmse000753 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 O16 O 12.3923 -0.2500 1 bmse000753 1 O15 O 14.9904 0.2500 2 bmse000753 1 C7 C 7.1962 -0.2500 3 bmse000753 1 C6 C 6.3301 0.2500 4 bmse000753 1 C8 C 8.0622 0.2500 5 bmse000753 1 C5 C 5.4641 -0.2500 6 bmse000753 1 C9 C 8.9282 -0.2500 7 bmse000753 1 C4 C 4.5981 0.2500 8 bmse000753 1 C10 C 9.7942 0.2500 9 bmse000753 1 C3 C 3.7320 -0.2500 10 bmse000753 1 C11 C 10.6603 -0.2500 11 bmse000753 1 C2 C 2.8660 0.2500 12 bmse000753 1 C13 C 11.5263 0.2500 13 bmse000753 1 C1 C 2.0000 -0.2500 14 bmse000753 1 C14 C 13.2583 0.2500 15 bmse000753 1 C12 C 14.1244 -0.2500 16 bmse000753 1 H30 H 6.7976 -0.7249 17 bmse000753 1 H31 H 7.5947 -0.7249 18 bmse000753 1 H28 H 6.7287 0.7249 19 bmse000753 1 H29 H 5.9316 0.7249 20 bmse000753 1 H32 H 8.4607 0.7249 21 bmse000753 1 H33 H 7.6636 0.7249 22 bmse000753 1 H26 H 5.0656 -0.7249 23 bmse000753 1 H27 H 5.8626 -0.7249 24 bmse000753 1 H34 H 8.5297 -0.7249 25 bmse000753 1 H35 H 9.3267 -0.7249 26 bmse000753 1 H24 H 4.9966 0.7249 27 bmse000753 1 H25 H 4.1996 0.7249 28 bmse000753 1 H36 H 10.1928 0.7249 29 bmse000753 1 H37 H 9.3957 0.7249 30 bmse000753 1 H22 H 3.3335 -0.7249 31 bmse000753 1 H23 H 4.1306 -0.7249 32 bmse000753 1 H38 H 10.2617 -0.7249 33 bmse000753 1 H39 H 11.0588 -0.7249 34 bmse000753 1 H20 H 3.2646 0.7249 35 bmse000753 1 H21 H 2.4675 0.7249 36 bmse000753 1 H42 H 11.9248 0.7249 37 bmse000753 1 H43 H 11.1278 0.7249 38 bmse000753 1 H19 H 1.6900 0.2869 39 bmse000753 1 H17 H 1.4631 -0.5600 40 bmse000753 1 H18 H 2.3100 -0.7869 41 bmse000753 1 H44 H 13.6569 0.7249 42 bmse000753 1 H45 H 12.8598 0.7249 43 bmse000753 1 H40 H 13.7258 -0.7249 44 bmse000753 1 H41 H 14.5229 -0.7249 45 bmse000753 1 H46 H 15.5273 -0.0600 46 bmse000753 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O16 O1 BMRB bmse000753 1 O15 O2 BMRB bmse000753 1 C7 C3 BMRB bmse000753 1 C6 C4 BMRB bmse000753 1 C8 C5 BMRB bmse000753 1 C5 C6 BMRB bmse000753 1 C9 C7 BMRB bmse000753 1 C4 C8 BMRB bmse000753 1 C10 C9 BMRB bmse000753 1 C3 C10 BMRB bmse000753 1 C11 C11 BMRB bmse000753 1 C2 C12 BMRB bmse000753 1 C13 C13 BMRB bmse000753 1 C1 C14 BMRB bmse000753 1 C14 C15 BMRB bmse000753 1 C12 C16 BMRB bmse000753 1 H30 H17 BMRB bmse000753 1 H31 H18 BMRB bmse000753 1 H28 H19 BMRB bmse000753 1 H29 H20 BMRB bmse000753 1 H32 H21 BMRB bmse000753 1 H33 H22 BMRB bmse000753 1 H26 H23 BMRB bmse000753 1 H27 H24 BMRB bmse000753 1 H34 H25 BMRB bmse000753 1 H35 H26 BMRB bmse000753 1 H24 H27 BMRB bmse000753 1 H25 H28 BMRB bmse000753 1 H36 H29 BMRB bmse000753 1 H37 H30 BMRB bmse000753 1 H22 H31 BMRB bmse000753 1 H23 H32 BMRB bmse000753 1 H38 H33 BMRB bmse000753 1 H39 H34 BMRB bmse000753 1 H20 H35 BMRB bmse000753 1 H21 H36 BMRB bmse000753 1 H42 H37 BMRB bmse000753 1 H43 H38 BMRB bmse000753 1 H19 H39 BMRB bmse000753 1 H17 H40 BMRB bmse000753 1 H18 H41 BMRB bmse000753 1 H44 H42 BMRB bmse000753 1 H45 H43 BMRB bmse000753 1 H40 H44 BMRB bmse000753 1 H41 H45 BMRB bmse000753 1 H46 H46 BMRB bmse000753 1 O16 O16 ALATIS bmse000753 1 O15 O15 ALATIS bmse000753 1 C7 C7 ALATIS bmse000753 1 C6 C6 ALATIS bmse000753 1 C8 C8 ALATIS bmse000753 1 C5 C5 ALATIS bmse000753 1 C9 C9 ALATIS bmse000753 1 C4 C4 ALATIS bmse000753 1 C10 C10 ALATIS bmse000753 1 C3 C3 ALATIS bmse000753 1 C11 C11 ALATIS bmse000753 1 C2 C2 ALATIS bmse000753 1 C13 C13 ALATIS bmse000753 1 C1 C1 ALATIS bmse000753 1 C14 C14 ALATIS bmse000753 1 C12 C12 ALATIS bmse000753 1 H30 H30 ALATIS bmse000753 1 H31 H31 ALATIS bmse000753 1 H28 H28 ALATIS bmse000753 1 H29 H29 ALATIS bmse000753 1 H32 H32 ALATIS bmse000753 1 H33 H33 ALATIS bmse000753 1 H26 H26 ALATIS bmse000753 1 H27 H27 ALATIS bmse000753 1 H34 H34 ALATIS bmse000753 1 H35 H35 ALATIS bmse000753 1 H24 H24 ALATIS bmse000753 1 H25 H25 ALATIS bmse000753 1 H36 H36 ALATIS bmse000753 1 H37 H37 ALATIS bmse000753 1 H22 H22 ALATIS bmse000753 1 H23 H23 ALATIS bmse000753 1 H38 H38 ALATIS bmse000753 1 H39 H39 ALATIS bmse000753 1 H20 H20 ALATIS bmse000753 1 H21 H21 ALATIS bmse000753 1 H42 H42 ALATIS bmse000753 1 H43 H43 ALATIS bmse000753 1 H19 H19 ALATIS bmse000753 1 H17 H17 ALATIS bmse000753 1 H18 H18 ALATIS bmse000753 1 H44 H44 ALATIS bmse000753 1 H45 H45 ALATIS bmse000753 1 H40 H40 ALATIS bmse000753 1 H41 H41 ALATIS bmse000753 1 H46 H46 ALATIS bmse000753 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 O16 C13 bmse000753 1 2 covalent SING O16 C14 bmse000753 1 3 covalent SING O15 C12 bmse000753 1 4 covalent SING O15 H46 bmse000753 1 5 covalent SING C7 C6 bmse000753 1 6 covalent SING C7 C8 bmse000753 1 7 covalent SING C7 H30 bmse000753 1 8 covalent SING C7 H31 bmse000753 1 9 covalent SING C6 C5 bmse000753 1 10 covalent SING C6 H28 bmse000753 1 11 covalent SING C6 H29 bmse000753 1 12 covalent SING C8 C9 bmse000753 1 13 covalent SING C8 H32 bmse000753 1 14 covalent SING C8 H33 bmse000753 1 15 covalent SING C5 C4 bmse000753 1 16 covalent SING C5 H26 bmse000753 1 17 covalent SING C5 H27 bmse000753 1 18 covalent SING C9 C10 bmse000753 1 19 covalent SING C9 H34 bmse000753 1 20 covalent SING C9 H35 bmse000753 1 21 covalent SING C4 C3 bmse000753 1 22 covalent SING C4 H24 bmse000753 1 23 covalent SING C4 H25 bmse000753 1 24 covalent SING C10 C11 bmse000753 1 25 covalent SING C10 H36 bmse000753 1 26 covalent SING C10 H37 bmse000753 1 27 covalent SING C3 C2 bmse000753 1 28 covalent SING C3 H22 bmse000753 1 29 covalent SING C3 H23 bmse000753 1 30 covalent SING C11 C13 bmse000753 1 31 covalent SING C11 H38 bmse000753 1 32 covalent SING C11 H39 bmse000753 1 33 covalent SING C2 C1 bmse000753 1 34 covalent SING C2 H20 bmse000753 1 35 covalent SING C2 H21 bmse000753 1 36 covalent SING C13 H42 bmse000753 1 37 covalent SING C13 H43 bmse000753 1 38 covalent SING C1 H19 bmse000753 1 39 covalent SING C1 H17 bmse000753 1 40 covalent SING C1 H18 bmse000753 1 41 covalent SING C14 C12 bmse000753 1 42 covalent SING C14 H44 bmse000753 1 43 covalent SING C14 H45 bmse000753 1 44 covalent SING C12 H40 bmse000753 1 45 covalent SING C12 H41 bmse000753 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 111677882 sid 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 yes PubChem 24750 cid 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 yes CAS 9002-92-0 ? 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 yes PubChem 167407 sid 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 yes MMCD cq_09312 ? 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no PubChem 48423392 sid 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no PubChem 47208106 sid 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no PubChem 7848602 sid 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no PubChem 583384 sid 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no PubChem 7849055 sid 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 503027-85-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 8027-11-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 183117-57-9 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 86727-31-3 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 869893-21-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 1334-72-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 148498-91-3 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 942439-95-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 234761-83-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 384842-79-9 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 3055-99-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 53026-66-7 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 152206-24-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 147398-17-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 54351-54-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 9015-55-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 798544-27-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 6540-99-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 124401-71-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 87296-34-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 39316-02-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 56590-57-9 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 9002-92-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 71636-71-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 56093-86-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 348616-52-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 266678-04-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 101008-55-3 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 137736-73-3 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 64772-19-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 191546-41-5 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 39316-41-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 106254-08-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 14675-38-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 186762-97-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 176596-95-5 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 69344-85-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 106856-65-9 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 53241-34-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 777931-72-3 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 56939-70-9 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 37343-87-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 359786-16-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 1341-05-5 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 141875-75-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 221642-91-7 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 61373-94-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 201746-17-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 875119-83-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 86547-02-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 106254-09-5 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 62229-27-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 234764-37-5 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 57244-90-3 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 50815-86-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 504414-58-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 935753-05-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 234761-82-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 234761-81-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 9079-21-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 148093-10-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 51426-13-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 122779-58-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 55892-94-9 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 31798-98-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 101840-74-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 459409-03-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 362661-71-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 12789-47-8 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 55599-84-3 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 102329-60-2 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 54398-17-3 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 66048-74-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 102342-03-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 138100-08-0 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 50815-85-5 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 176235-62-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 11106-34-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 903524-77-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 61710-38-1 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 71932-08-6 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 189388-50-9 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 942929-81-9 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 37231-23-5 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'CAS Registry' 39363-77-4 'registry number' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no 'EPA DSSTox' 31296 ? 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no CCRIS 3397 ? 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no KEGG D01993 'compound ID' 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no HSDB 4351 ? 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 1 no ChemIDplus 009002920 ? 'Polyoxyethylene 23 lauryl ether' 'matching entry' bmse000753 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 bmse000753 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000753 _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 'Polyoxyethylene 23 lauryl ether' 'natural abundance' 1 $Polyoxyethylene-23-lauryl-ether Solute 100 mM sigma/aldrich 'Polyoxyethylene 23 lauryl ether' bmse000753 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000753 1 3 TMS ? ? ? Reference 1 % ? ? bmse000753 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 bmse000753 _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 n/a pH bmse000753 1 temperature 298 K bmse000753 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000753 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000753 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000753 1 Processing bmse000753 1 'Data analysis' bmse000753 1 'Peak picking' bmse000753 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 bmse000753 _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 bmse000753 _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 bmse000753 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000753 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000753 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000753 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000753 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000753 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000753 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000753 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' bmse000753 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000753 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000753 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000753 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000753 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000753 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000753 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000753 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000753 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000753 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000753 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000753 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000753 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000753 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000753 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000753 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 bmse000753 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000753 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000753 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 bmse000753 _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 bmse000753 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000753 1 3 '1D 13C' 1 $sample_1 bmse000753 1 4 '1D DEPT90' 1 $sample_1 bmse000753 1 5 '1D DEPT135' 1 $sample_1 bmse000753 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000753 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000753 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000753 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 bmse000753 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 C7 C 13 31.918 4 C3 bmse000753 1 2 1 1 1 C7 C 13 29.671 4 C3 bmse000753 1 3 1 1 1 C7 C 13 29.635 4 C3 bmse000753 1 4 1 1 1 C7 C 13 29.614 4 C3 bmse000753 1 5 1 1 1 C7 C 13 29.499 4 C3 bmse000753 1 6 1 1 1 C7 C 13 29.357 4 C3 bmse000753 1 7 1 1 1 C7 C 13 26.080 4 C3 bmse000753 1 8 1 1 1 C7 C 13 22.693 4 C3 bmse000753 1 9 1 1 1 C6 C 13 31.918 4 C4 bmse000753 1 10 1 1 1 C6 C 13 29.671 4 C4 bmse000753 1 11 1 1 1 C6 C 13 29.635 4 C4 bmse000753 1 12 1 1 1 C6 C 13 29.614 4 C4 bmse000753 1 13 1 1 1 C6 C 13 29.499 4 C4 bmse000753 1 14 1 1 1 C6 C 13 29.357 4 C4 bmse000753 1 15 1 1 1 C6 C 13 26.080 4 C4 bmse000753 1 16 1 1 1 C6 C 13 22.693 4 C4 bmse000753 1 17 1 1 1 C8 C 13 31.918 4 C5 bmse000753 1 18 1 1 1 C8 C 13 29.671 4 C5 bmse000753 1 19 1 1 1 C8 C 13 29.635 4 C5 bmse000753 1 20 1 1 1 C8 C 13 29.614 4 C5 bmse000753 1 21 1 1 1 C8 C 13 29.499 4 C5 bmse000753 1 22 1 1 1 C8 C 13 29.357 4 C5 bmse000753 1 23 1 1 1 C8 C 13 26.080 4 C5 bmse000753 1 24 1 1 1 C8 C 13 22.693 4 C5 bmse000753 1 25 1 1 1 C5 C 13 31.918 4 C6 bmse000753 1 26 1 1 1 C5 C 13 29.671 4 C6 bmse000753 1 27 1 1 1 C5 C 13 29.635 4 C6 bmse000753 1 28 1 1 1 C5 C 13 29.614 4 C6 bmse000753 1 29 1 1 1 C5 C 13 29.499 4 C6 bmse000753 1 30 1 1 1 C5 C 13 29.357 4 C6 bmse000753 1 31 1 1 1 C5 C 13 26.080 4 C6 bmse000753 1 32 1 1 1 C5 C 13 22.693 4 C6 bmse000753 1 33 1 1 1 C9 C 13 31.918 4 C7 bmse000753 1 34 1 1 1 C9 C 13 29.671 4 C7 bmse000753 1 35 1 1 1 C9 C 13 29.635 4 C7 bmse000753 1 36 1 1 1 C9 C 13 29.614 4 C7 bmse000753 1 37 1 1 1 C9 C 13 29.499 4 C7 bmse000753 1 38 1 1 1 C9 C 13 29.357 4 C7 bmse000753 1 39 1 1 1 C9 C 13 26.080 4 C7 bmse000753 1 40 1 1 1 C9 C 13 22.693 4 C7 bmse000753 1 41 1 1 1 C4 C 13 31.918 4 C8 bmse000753 1 42 1 1 1 C4 C 13 29.671 4 C8 bmse000753 1 43 1 1 1 C4 C 13 29.635 4 C8 bmse000753 1 44 1 1 1 C4 C 13 29.614 4 C8 bmse000753 1 45 1 1 1 C4 C 13 29.499 4 C8 bmse000753 1 46 1 1 1 C4 C 13 29.357 4 C8 bmse000753 1 47 1 1 1 C4 C 13 26.080 4 C8 bmse000753 1 48 1 1 1 C4 C 13 22.693 4 C8 bmse000753 1 49 1 1 1 C10 C 13 31.918 4 C9 bmse000753 1 50 1 1 1 C10 C 13 29.671 4 C9 bmse000753 1 51 1 1 1 C10 C 13 29.635 4 C9 bmse000753 1 52 1 1 1 C10 C 13 29.614 4 C9 bmse000753 1 53 1 1 1 C10 C 13 29.499 4 C9 bmse000753 1 54 1 1 1 C10 C 13 29.357 4 C9 bmse000753 1 55 1 1 1 C10 C 13 26.080 4 C9 bmse000753 1 56 1 1 1 C10 C 13 22.693 4 C9 bmse000753 1 57 1 1 1 C3 C 13 31.918 4 C10 bmse000753 1 58 1 1 1 C3 C 13 29.671 4 C10 bmse000753 1 59 1 1 1 C3 C 13 29.635 4 C10 bmse000753 1 60 1 1 1 C3 C 13 29.614 4 C10 bmse000753 1 61 1 1 1 C3 C 13 29.499 4 C10 bmse000753 1 62 1 1 1 C3 C 13 29.357 4 C10 bmse000753 1 63 1 1 1 C3 C 13 26.080 4 C10 bmse000753 1 64 1 1 1 C3 C 13 22.693 4 C10 bmse000753 1 65 1 1 1 C11 C 13 31.918 4 C11 bmse000753 1 66 1 1 1 C11 C 13 29.671 4 C11 bmse000753 1 67 1 1 1 C11 C 13 29.635 4 C11 bmse000753 1 68 1 1 1 C11 C 13 29.614 4 C11 bmse000753 1 69 1 1 1 C11 C 13 29.499 4 C11 bmse000753 1 70 1 1 1 C11 C 13 29.357 4 C11 bmse000753 1 71 1 1 1 C11 C 13 26.080 4 C11 bmse000753 1 72 1 1 1 C11 C 13 22.693 4 C11 bmse000753 1 73 1 1 1 C2 C 13 31.918 4 C12 bmse000753 1 74 1 1 1 C2 C 13 29.671 4 C12 bmse000753 1 75 1 1 1 C2 C 13 29.635 4 C12 bmse000753 1 76 1 1 1 C2 C 13 29.614 4 C12 bmse000753 1 77 1 1 1 C2 C 13 29.499 4 C12 bmse000753 1 78 1 1 1 C2 C 13 29.357 4 C12 bmse000753 1 79 1 1 1 C2 C 13 26.080 4 C12 bmse000753 1 80 1 1 1 C2 C 13 22.693 4 C12 bmse000753 1 81 1 1 1 C13 C 13 72.579 4 C13 bmse000753 1 82 1 1 1 C13 C 13 71.563 4 C13 bmse000753 1 83 1 1 1 C13 C 13 70.539 4 C13 bmse000753 1 84 1 1 1 C13 C 13 70.020 4 C13 bmse000753 1 85 1 1 1 C13 C 13 61.673 4 C13 bmse000753 1 86 1 1 1 C1 C 13 14.145 1 C14 bmse000753 1 87 1 1 1 C14 C 13 72.579 4 C15 bmse000753 1 88 1 1 1 C14 C 13 71.563 4 C15 bmse000753 1 89 1 1 1 C14 C 13 70.539 4 C15 bmse000753 1 90 1 1 1 C14 C 13 70.020 4 C15 bmse000753 1 91 1 1 1 C14 C 13 61.673 4 C15 bmse000753 1 92 1 1 1 C12 C 13 72.579 4 C16 bmse000753 1 93 1 1 1 C12 C 13 71.563 4 C16 bmse000753 1 94 1 1 1 C12 C 13 70.539 4 C16 bmse000753 1 95 1 1 1 C12 C 13 70.020 4 C16 bmse000753 1 96 1 1 1 C12 C 13 61.673 4 C16 bmse000753 1 97 1 1 1 H30 H 1 1.575 4 H17 bmse000753 1 98 1 1 1 H30 H 1 1.255 4 H17 bmse000753 1 99 1 1 1 H31 H 1 1.575 4 H18 bmse000753 1 100 1 1 1 H31 H 1 1.255 4 H18 bmse000753 1 101 1 1 1 H28 H 1 1.575 4 H19 bmse000753 1 102 1 1 1 H28 H 1 1.255 4 H19 bmse000753 1 103 1 1 1 H29 H 1 1.575 4 H20 bmse000753 1 104 1 1 1 H29 H 1 1.255 4 H20 bmse000753 1 105 1 1 1 H32 H 1 1.575 4 H21 bmse000753 1 106 1 1 1 H32 H 1 1.255 4 H21 bmse000753 1 107 1 1 1 H33 H 1 1.575 4 H22 bmse000753 1 108 1 1 1 H33 H 1 1.255 4 H22 bmse000753 1 109 1 1 1 H26 H 1 1.575 4 H23 bmse000753 1 110 1 1 1 H26 H 1 1.255 4 H23 bmse000753 1 111 1 1 1 H27 H 1 1.575 4 H24 bmse000753 1 112 1 1 1 H27 H 1 1.255 4 H24 bmse000753 1 113 1 1 1 H34 H 1 1.575 4 H25 bmse000753 1 114 1 1 1 H34 H 1 1.255 4 H25 bmse000753 1 115 1 1 1 H35 H 1 1.575 4 H26 bmse000753 1 116 1 1 1 H35 H 1 1.255 4 H26 bmse000753 1 117 1 1 1 H24 H 1 1.575 4 H27 bmse000753 1 118 1 1 1 H24 H 1 1.255 4 H27 bmse000753 1 119 1 1 1 H25 H 1 1.575 4 H28 bmse000753 1 120 1 1 1 H25 H 1 1.255 4 H28 bmse000753 1 121 1 1 1 H36 H 1 1.575 4 H29 bmse000753 1 122 1 1 1 H36 H 1 1.255 4 H29 bmse000753 1 123 1 1 1 H37 H 1 1.575 4 H30 bmse000753 1 124 1 1 1 H37 H 1 1.255 4 H30 bmse000753 1 125 1 1 1 H22 H 1 1.575 4 H31 bmse000753 1 126 1 1 1 H22 H 1 1.255 4 H31 bmse000753 1 127 1 1 1 H23 H 1 1.575 4 H32 bmse000753 1 128 1 1 1 H23 H 1 1.255 4 H32 bmse000753 1 129 1 1 1 H38 H 1 1.575 4 H33 bmse000753 1 130 1 1 1 H38 H 1 1.255 4 H33 bmse000753 1 131 1 1 1 H39 H 1 1.575 4 H34 bmse000753 1 132 1 1 1 H39 H 1 1.255 4 H34 bmse000753 1 133 1 1 1 H20 H 1 1.575 4 H35 bmse000753 1 134 1 1 1 H20 H 1 1.255 4 H35 bmse000753 1 135 1 1 1 H21 H 1 1.575 4 H36 bmse000753 1 136 1 1 1 H21 H 1 1.255 4 H36 bmse000753 1 137 1 1 1 H42 H 1 3.648 4 H37 bmse000753 1 138 1 1 1 H42 H 1 3.448 4 H37 bmse000753 1 139 1 1 1 H43 H 1 3.648 4 H38 bmse000753 1 140 1 1 1 H43 H 1 3.448 4 H38 bmse000753 1 141 1 1 1 H19 H 1 0.880 1 H39 bmse000753 1 142 1 1 1 H17 H 1 0.880 1 H40 bmse000753 1 143 1 1 1 H18 H 1 0.880 1 H41 bmse000753 1 144 1 1 1 H44 H 1 3.648 4 H42 bmse000753 1 145 1 1 1 H44 H 1 3.448 4 H42 bmse000753 1 146 1 1 1 H45 H 1 3.648 4 H43 bmse000753 1 147 1 1 1 H45 H 1 3.448 4 H43 bmse000753 1 148 1 1 1 H40 H 1 3.648 4 H44 bmse000753 1 149 1 1 1 H40 H 1 3.448 4 H44 bmse000753 1 150 1 1 1 H41 H 1 3.648 4 H45 bmse000753 1 151 1 1 1 H41 H 1 3.448 4 H45 bmse000753 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 bmse000753 1 1 9 bmse000753 1 1 17 bmse000753 1 1 25 bmse000753 1 1 33 bmse000753 1 1 41 bmse000753 1 1 49 bmse000753 1 1 57 bmse000753 1 1 65 bmse000753 1 1 73 bmse000753 1 2 2 bmse000753 1 2 10 bmse000753 1 2 18 bmse000753 1 2 26 bmse000753 1 2 34 bmse000753 1 2 42 bmse000753 1 2 50 bmse000753 1 2 58 bmse000753 1 2 66 bmse000753 1 2 74 bmse000753 1 3 3 bmse000753 1 3 11 bmse000753 1 3 19 bmse000753 1 3 27 bmse000753 1 3 35 bmse000753 1 3 43 bmse000753 1 3 51 bmse000753 1 3 59 bmse000753 1 3 67 bmse000753 1 3 75 bmse000753 1 4 4 bmse000753 1 4 12 bmse000753 1 4 20 bmse000753 1 4 28 bmse000753 1 4 36 bmse000753 1 4 44 bmse000753 1 4 52 bmse000753 1 4 60 bmse000753 1 4 68 bmse000753 1 4 76 bmse000753 1 5 5 bmse000753 1 5 13 bmse000753 1 5 21 bmse000753 1 5 29 bmse000753 1 5 37 bmse000753 1 5 45 bmse000753 1 5 53 bmse000753 1 5 61 bmse000753 1 5 69 bmse000753 1 5 77 bmse000753 1 6 6 bmse000753 1 6 14 bmse000753 1 6 22 bmse000753 1 6 30 bmse000753 1 6 38 bmse000753 1 6 46 bmse000753 1 6 54 bmse000753 1 6 62 bmse000753 1 6 70 bmse000753 1 6 78 bmse000753 1 7 7 bmse000753 1 7 15 bmse000753 1 7 23 bmse000753 1 7 31 bmse000753 1 7 39 bmse000753 1 7 47 bmse000753 1 7 55 bmse000753 1 7 63 bmse000753 1 7 71 bmse000753 1 7 79 bmse000753 1 8 8 bmse000753 1 8 16 bmse000753 1 8 24 bmse000753 1 8 32 bmse000753 1 8 40 bmse000753 1 8 48 bmse000753 1 8 56 bmse000753 1 8 64 bmse000753 1 8 72 bmse000753 1 8 80 bmse000753 1 9 81 bmse000753 1 9 87 bmse000753 1 9 92 bmse000753 1 10 82 bmse000753 1 10 88 bmse000753 1 10 93 bmse000753 1 11 83 bmse000753 1 11 89 bmse000753 1 11 94 bmse000753 1 12 84 bmse000753 1 12 90 bmse000753 1 12 95 bmse000753 1 13 85 bmse000753 1 13 91 bmse000753 1 13 96 bmse000753 1 14 97 bmse000753 1 14 99 bmse000753 1 14 101 bmse000753 1 14 103 bmse000753 1 14 105 bmse000753 1 14 107 bmse000753 1 14 109 bmse000753 1 14 111 bmse000753 1 14 113 bmse000753 1 14 115 bmse000753 1 14 117 bmse000753 1 14 119 bmse000753 1 14 121 bmse000753 1 14 123 bmse000753 1 14 125 bmse000753 1 14 127 bmse000753 1 14 129 bmse000753 1 14 131 bmse000753 1 14 133 bmse000753 1 14 135 bmse000753 1 15 98 bmse000753 1 15 100 bmse000753 1 15 102 bmse000753 1 15 104 bmse000753 1 15 106 bmse000753 1 15 108 bmse000753 1 15 110 bmse000753 1 15 112 bmse000753 1 15 114 bmse000753 1 15 116 bmse000753 1 15 118 bmse000753 1 15 120 bmse000753 1 15 122 bmse000753 1 15 124 bmse000753 1 15 126 bmse000753 1 15 128 bmse000753 1 15 130 bmse000753 1 15 132 bmse000753 1 15 134 bmse000753 1 15 136 bmse000753 1 16 137 bmse000753 1 16 139 bmse000753 1 16 144 bmse000753 1 16 146 bmse000753 1 16 148 bmse000753 1 16 150 bmse000753 1 17 138 bmse000753 1 17 140 bmse000753 1 17 145 bmse000753 1 17 147 bmse000753 1 17 149 bmse000753 1 17 151 bmse000753 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 bmse000753 _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' 6493.50649350649 bmse000753 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 bmse000753 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000753 1 2 bmse000753 1 3 bmse000753 1 4 bmse000753 1 5 bmse000753 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000753 1 2 0.5 integration bmse000753 1 3 0.5 integration bmse000753 1 4 0.5 integration bmse000753 1 5 0.5 integration bmse000753 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 3.648 s bmse000753 1 2 1 3.448 m bmse000753 1 3 1 1.575 qn bmse000753 1 4 1 1.255 m bmse000753 1 5 1 0.880 t bmse000753 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 3.648 1 1 1 1 H42 bmse000753 1 1 1 3.648 1 1 1 1 H43 bmse000753 1 1 1 3.648 1 1 1 1 H44 bmse000753 1 1 1 3.648 1 1 1 1 H45 bmse000753 1 1 1 3.648 1 1 1 1 H40 bmse000753 1 1 1 3.648 1 1 1 1 H41 bmse000753 1 2 1 3.448 1 1 1 1 H42 bmse000753 1 2 1 3.448 1 1 1 1 H43 bmse000753 1 2 1 3.448 1 1 1 1 H44 bmse000753 1 2 1 3.448 1 1 1 1 H45 bmse000753 1 2 1 3.448 1 1 1 1 H40 bmse000753 1 2 1 3.448 1 1 1 1 H41 bmse000753 1 3 1 1.575 1 1 1 1 H30 bmse000753 1 3 1 1.575 1 1 1 1 H31 bmse000753 1 3 1 1.575 1 1 1 1 H28 bmse000753 1 3 1 1.575 1 1 1 1 H29 bmse000753 1 3 1 1.575 1 1 1 1 H32 bmse000753 1 3 1 1.575 1 1 1 1 H33 bmse000753 1 3 1 1.575 1 1 1 1 H26 bmse000753 1 3 1 1.575 1 1 1 1 H27 bmse000753 1 3 1 1.575 1 1 1 1 H34 bmse000753 1 3 1 1.575 1 1 1 1 H35 bmse000753 1 3 1 1.575 1 1 1 1 H24 bmse000753 1 3 1 1.575 1 1 1 1 H25 bmse000753 1 3 1 1.575 1 1 1 1 H36 bmse000753 1 3 1 1.575 1 1 1 1 H37 bmse000753 1 3 1 1.575 1 1 1 1 H22 bmse000753 1 3 1 1.575 1 1 1 1 H23 bmse000753 1 3 1 1.575 1 1 1 1 H38 bmse000753 1 3 1 1.575 1 1 1 1 H39 bmse000753 1 3 1 1.575 1 1 1 1 H20 bmse000753 1 3 1 1.575 1 1 1 1 H21 bmse000753 1 4 1 1.255 1 1 1 1 H30 bmse000753 1 4 1 1.255 1 1 1 1 H31 bmse000753 1 4 1 1.255 1 1 1 1 H28 bmse000753 1 4 1 1.255 1 1 1 1 H29 bmse000753 1 4 1 1.255 1 1 1 1 H32 bmse000753 1 4 1 1.255 1 1 1 1 H33 bmse000753 1 4 1 1.255 1 1 1 1 H26 bmse000753 1 4 1 1.255 1 1 1 1 H27 bmse000753 1 4 1 1.255 1 1 1 1 H34 bmse000753 1 4 1 1.255 1 1 1 1 H35 bmse000753 1 4 1 1.255 1 1 1 1 H24 bmse000753 1 4 1 1.255 1 1 1 1 H25 bmse000753 1 4 1 1.255 1 1 1 1 H36 bmse000753 1 4 1 1.255 1 1 1 1 H37 bmse000753 1 4 1 1.255 1 1 1 1 H22 bmse000753 1 4 1 1.255 1 1 1 1 H23 bmse000753 1 4 1 1.255 1 1 1 1 H38 bmse000753 1 4 1 1.255 1 1 1 1 H39 bmse000753 1 4 1 1.255 1 1 1 1 H20 bmse000753 1 4 1 1.255 1 1 1 1 H21 bmse000753 1 5 1 0.880 1 1 1 1 H19 bmse000753 1 5 1 0.880 1 1 1 1 H17 bmse000753 1 5 1 0.880 1 1 1 1 H18 bmse000753 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000753 1 2 bmse000753 1 3 bmse000753 1 4 bmse000753 1 5 bmse000753 1 6 bmse000753 1 7 bmse000753 1 8 bmse000753 1 9 bmse000753 1 10 bmse000753 1 11 bmse000753 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 15.00 Height bmse000753 1 2 0.12 Height bmse000753 1 3 0.23 Height bmse000753 1 4 0.12 Height bmse000753 1 5 0.06 Height bmse000753 1 6 0.09 Height bmse000753 1 7 0.07 Height bmse000753 1 8 1.34 Height bmse000753 1 9 0.13 Height bmse000753 1 10 0.30 Height bmse000753 1 11 0.14 Height bmse000753 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 3.6485 bmse000753 1 2 1 3.4586 bmse000753 1 3 1 3.4450 bmse000753 1 4 1 3.4312 bmse000753 1 5 1 1.5883 bmse000753 1 6 1 1.5742 bmse000753 1 7 1 1.5598 bmse000753 1 8 1 1.2541 bmse000753 1 9 1 0.8934 bmse000753 1 10 1 0.8798 bmse000753 1 11 1 0.8657 bmse000753 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 bmse000753 _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 bmse000753 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 bmse000753 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000753 2 2 bmse000753 2 3 bmse000753 2 4 bmse000753 2 5 bmse000753 2 6 bmse000753 2 7 bmse000753 2 8 bmse000753 2 9 bmse000753 2 10 bmse000753 2 11 bmse000753 2 12 bmse000753 2 13 bmse000753 2 14 bmse000753 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 72.579 bmse000753 2 2 1 71.563 bmse000753 2 3 1 70.539 bmse000753 2 4 1 70.020 bmse000753 2 5 1 61.673 bmse000753 2 6 1 31.918 bmse000753 2 7 1 29.671 bmse000753 2 8 1 29.635 bmse000753 2 9 1 29.614 bmse000753 2 10 1 29.499 bmse000753 2 11 1 29.357 bmse000753 2 12 1 26.080 bmse000753 2 13 1 22.693 bmse000753 2 14 1 14.145 bmse000753 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 72.579 1 1 1 1 C13 bmse000753 2 1 1 72.579 1 1 1 1 C14 bmse000753 2 1 1 72.579 1 1 1 1 C12 bmse000753 2 2 1 71.563 1 1 1 1 C13 bmse000753 2 2 1 71.563 1 1 1 1 C14 bmse000753 2 2 1 71.563 1 1 1 1 C12 bmse000753 2 3 1 70.539 1 1 1 1 C13 bmse000753 2 3 1 70.539 1 1 1 1 C14 bmse000753 2 3 1 70.539 1 1 1 1 C12 bmse000753 2 4 1 70.020 1 1 1 1 C13 bmse000753 2 4 1 70.020 1 1 1 1 C14 bmse000753 2 4 1 70.020 1 1 1 1 C12 bmse000753 2 5 1 61.673 1 1 1 1 C13 bmse000753 2 5 1 61.673 1 1 1 1 C14 bmse000753 2 5 1 61.673 1 1 1 1 C12 bmse000753 2 6 1 31.918 1 1 1 1 C3 bmse000753 2 6 1 31.918 1 1 1 1 C11 bmse000753 2 6 1 31.918 1 1 1 1 C2 bmse000753 2 6 1 31.918 1 1 1 1 C7 bmse000753 2 6 1 31.918 1 1 1 1 C6 bmse000753 2 6 1 31.918 1 1 1 1 C8 bmse000753 2 6 1 31.918 1 1 1 1 C5 bmse000753 2 6 1 31.918 1 1 1 1 C9 bmse000753 2 6 1 31.918 1 1 1 1 C4 bmse000753 2 6 1 31.918 1 1 1 1 C10 bmse000753 2 7 1 29.671 1 1 1 1 C3 bmse000753 2 7 1 29.671 1 1 1 1 C11 bmse000753 2 7 1 29.671 1 1 1 1 C2 bmse000753 2 7 1 29.671 1 1 1 1 C7 bmse000753 2 7 1 29.671 1 1 1 1 C6 bmse000753 2 7 1 29.671 1 1 1 1 C8 bmse000753 2 7 1 29.671 1 1 1 1 C5 bmse000753 2 7 1 29.671 1 1 1 1 C9 bmse000753 2 7 1 29.671 1 1 1 1 C4 bmse000753 2 7 1 29.671 1 1 1 1 C10 bmse000753 2 8 1 29.635 1 1 1 1 C3 bmse000753 2 8 1 29.635 1 1 1 1 C11 bmse000753 2 8 1 29.635 1 1 1 1 C2 bmse000753 2 8 1 29.635 1 1 1 1 C7 bmse000753 2 8 1 29.635 1 1 1 1 C6 bmse000753 2 8 1 29.635 1 1 1 1 C8 bmse000753 2 8 1 29.635 1 1 1 1 C5 bmse000753 2 8 1 29.635 1 1 1 1 C9 bmse000753 2 8 1 29.635 1 1 1 1 C4 bmse000753 2 8 1 29.635 1 1 1 1 C10 bmse000753 2 9 1 29.614 1 1 1 1 C3 bmse000753 2 9 1 29.614 1 1 1 1 C11 bmse000753 2 9 1 29.614 1 1 1 1 C2 bmse000753 2 9 1 29.614 1 1 1 1 C7 bmse000753 2 9 1 29.614 1 1 1 1 C6 bmse000753 2 9 1 29.614 1 1 1 1 C8 bmse000753 2 9 1 29.614 1 1 1 1 C5 bmse000753 2 9 1 29.614 1 1 1 1 C9 bmse000753 2 9 1 29.614 1 1 1 1 C4 bmse000753 2 9 1 29.614 1 1 1 1 C10 bmse000753 2 10 1 29.499 1 1 1 1 C3 bmse000753 2 10 1 29.499 1 1 1 1 C11 bmse000753 2 10 1 29.499 1 1 1 1 C2 bmse000753 2 10 1 29.499 1 1 1 1 C7 bmse000753 2 10 1 29.499 1 1 1 1 C6 bmse000753 2 10 1 29.499 1 1 1 1 C8 bmse000753 2 10 1 29.499 1 1 1 1 C5 bmse000753 2 10 1 29.499 1 1 1 1 C9 bmse000753 2 10 1 29.499 1 1 1 1 C4 bmse000753 2 10 1 29.499 1 1 1 1 C10 bmse000753 2 11 1 29.357 1 1 1 1 C3 bmse000753 2 11 1 29.357 1 1 1 1 C11 bmse000753 2 11 1 29.357 1 1 1 1 C2 bmse000753 2 11 1 29.357 1 1 1 1 C7 bmse000753 2 11 1 29.357 1 1 1 1 C6 bmse000753 2 11 1 29.357 1 1 1 1 C8 bmse000753 2 11 1 29.357 1 1 1 1 C5 bmse000753 2 11 1 29.357 1 1 1 1 C9 bmse000753 2 11 1 29.357 1 1 1 1 C4 bmse000753 2 11 1 29.357 1 1 1 1 C10 bmse000753 2 12 1 26.080 1 1 1 1 C3 bmse000753 2 12 1 26.080 1 1 1 1 C11 bmse000753 2 12 1 26.080 1 1 1 1 C2 bmse000753 2 12 1 26.080 1 1 1 1 C7 bmse000753 2 12 1 26.080 1 1 1 1 C6 bmse000753 2 12 1 26.080 1 1 1 1 C8 bmse000753 2 12 1 26.080 1 1 1 1 C5 bmse000753 2 12 1 26.080 1 1 1 1 C9 bmse000753 2 12 1 26.080 1 1 1 1 C4 bmse000753 2 12 1 26.080 1 1 1 1 C10 bmse000753 2 13 1 22.693 1 1 1 1 C3 bmse000753 2 13 1 22.693 1 1 1 1 C11 bmse000753 2 13 1 22.693 1 1 1 1 C2 bmse000753 2 13 1 22.693 1 1 1 1 C7 bmse000753 2 13 1 22.693 1 1 1 1 C6 bmse000753 2 13 1 22.693 1 1 1 1 C8 bmse000753 2 13 1 22.693 1 1 1 1 C5 bmse000753 2 13 1 22.693 1 1 1 1 C9 bmse000753 2 13 1 22.693 1 1 1 1 C4 bmse000753 2 13 1 22.693 1 1 1 1 C10 bmse000753 2 14 1 14.145 1 1 1 1 C1 bmse000753 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000753 2 2 bmse000753 2 3 bmse000753 2 4 bmse000753 2 5 bmse000753 2 6 bmse000753 2 7 bmse000753 2 8 bmse000753 2 9 bmse000753 2 10 bmse000753 2 11 bmse000753 2 12 bmse000753 2 13 bmse000753 2 14 bmse000753 2 15 bmse000753 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 0.33 Height bmse000753 2 2 0.46 Height bmse000753 2 3 0.36 Height bmse000753 2 4 0.45 Height bmse000753 2 5 0.15 Height bmse000753 2 6 0.32 Height bmse000753 2 7 0.53 Height bmse000753 2 8 0.65 Height bmse000753 2 9 0.54 Height bmse000753 2 10 1.35 Height bmse000753 2 11 0.50 Height bmse000753 2 12 0.47 Height bmse000753 2 13 0.50 Height bmse000753 2 14 0.54 Height bmse000753 2 15 0.51 Height bmse000753 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 72.5786 bmse000753 2 2 1 71.5627 bmse000753 2 3 1 70.2343 bmse000753 2 4 1 70.0197 bmse000753 2 5 1 68.8396 bmse000753 2 6 1 61.6725 bmse000753 2 7 1 31.9182 bmse000753 2 8 1 29.6713 bmse000753 2 9 1 29.6350 bmse000753 2 10 1 29.6142 bmse000753 2 11 1 29.4986 bmse000753 2 12 1 29.3566 bmse000753 2 13 1 26.0797 bmse000753 2 14 1 22.6931 bmse000753 2 15 1 14.1448 bmse000753 2 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 bmse000753 _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 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 bmse000753 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 bmse000753 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000753 3 2 bmse000753 3 3 bmse000753 3 4 bmse000753 3 5 bmse000753 3 6 bmse000753 3 7 bmse000753 3 8 bmse000753 3 9 bmse000753 3 10 bmse000753 3 11 bmse000753 3 12 bmse000753 3 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 72.579 negative bmse000753 3 2 1 71.563 negative bmse000753 3 3 1 70.539 negative bmse000753 3 4 1 70.020 negative bmse000753 3 5 1 61.673 negative bmse000753 3 6 1 31.918 negative bmse000753 3 7 1 29.616 negative bmse000753 3 8 1 29.499 negative bmse000753 3 9 1 29.357 negative bmse000753 3 10 1 26.080 negative bmse000753 3 11 1 22.694 negative bmse000753 3 12 1 14.019 positive bmse000753 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 72.579 1 1 1 1 C13 bmse000753 3 1 1 72.579 1 1 1 1 C14 bmse000753 3 1 1 72.579 1 1 1 1 C12 bmse000753 3 2 1 71.563 1 1 1 1 C13 bmse000753 3 2 1 71.563 1 1 1 1 C14 bmse000753 3 2 1 71.563 1 1 1 1 C12 bmse000753 3 3 1 70.539 1 1 1 1 C13 bmse000753 3 3 1 70.539 1 1 1 1 C14 bmse000753 3 3 1 70.539 1 1 1 1 C12 bmse000753 3 4 1 70.020 1 1 1 1 C13 bmse000753 3 4 1 70.020 1 1 1 1 C14 bmse000753 3 4 1 70.020 1 1 1 1 C12 bmse000753 3 5 1 61.673 1 1 1 1 C13 bmse000753 3 5 1 61.673 1 1 1 1 C14 bmse000753 3 5 1 61.673 1 1 1 1 C12 bmse000753 3 6 1 31.918 1 1 1 1 C3 bmse000753 3 6 1 31.918 1 1 1 1 C11 bmse000753 3 6 1 31.918 1 1 1 1 C2 bmse000753 3 6 1 31.918 1 1 1 1 C7 bmse000753 3 6 1 31.918 1 1 1 1 C6 bmse000753 3 6 1 31.918 1 1 1 1 C8 bmse000753 3 6 1 31.918 1 1 1 1 C5 bmse000753 3 6 1 31.918 1 1 1 1 C9 bmse000753 3 6 1 31.918 1 1 1 1 C4 bmse000753 3 6 1 31.918 1 1 1 1 C10 bmse000753 3 7 1 29.616 1 1 1 1 C3 bmse000753 3 7 1 29.616 1 1 1 1 C11 bmse000753 3 7 1 29.616 1 1 1 1 C2 bmse000753 3 7 1 29.616 1 1 1 1 C7 bmse000753 3 7 1 29.616 1 1 1 1 C6 bmse000753 3 7 1 29.616 1 1 1 1 C8 bmse000753 3 7 1 29.616 1 1 1 1 C5 bmse000753 3 7 1 29.616 1 1 1 1 C9 bmse000753 3 7 1 29.616 1 1 1 1 C4 bmse000753 3 7 1 29.616 1 1 1 1 C10 bmse000753 3 8 1 29.499 1 1 1 1 C3 bmse000753 3 8 1 29.499 1 1 1 1 C11 bmse000753 3 8 1 29.499 1 1 1 1 C2 bmse000753 3 8 1 29.499 1 1 1 1 C7 bmse000753 3 8 1 29.499 1 1 1 1 C6 bmse000753 3 8 1 29.499 1 1 1 1 C8 bmse000753 3 8 1 29.499 1 1 1 1 C5 bmse000753 3 8 1 29.499 1 1 1 1 C9 bmse000753 3 8 1 29.499 1 1 1 1 C4 bmse000753 3 8 1 29.499 1 1 1 1 C10 bmse000753 3 9 1 29.357 1 1 1 1 C3 bmse000753 3 9 1 29.357 1 1 1 1 C11 bmse000753 3 9 1 29.357 1 1 1 1 C2 bmse000753 3 9 1 29.357 1 1 1 1 C7 bmse000753 3 9 1 29.357 1 1 1 1 C6 bmse000753 3 9 1 29.357 1 1 1 1 C8 bmse000753 3 9 1 29.357 1 1 1 1 C5 bmse000753 3 9 1 29.357 1 1 1 1 C9 bmse000753 3 9 1 29.357 1 1 1 1 C4 bmse000753 3 9 1 29.357 1 1 1 1 C10 bmse000753 3 10 1 26.080 1 1 1 1 C3 bmse000753 3 10 1 26.080 1 1 1 1 C11 bmse000753 3 10 1 26.080 1 1 1 1 C2 bmse000753 3 10 1 26.080 1 1 1 1 C7 bmse000753 3 10 1 26.080 1 1 1 1 C6 bmse000753 3 10 1 26.080 1 1 1 1 C8 bmse000753 3 10 1 26.080 1 1 1 1 C5 bmse000753 3 10 1 26.080 1 1 1 1 C9 bmse000753 3 10 1 26.080 1 1 1 1 C4 bmse000753 3 10 1 26.080 1 1 1 1 C10 bmse000753 3 11 1 22.694 1 1 1 1 C3 bmse000753 3 11 1 22.694 1 1 1 1 C11 bmse000753 3 11 1 22.694 1 1 1 1 C2 bmse000753 3 11 1 22.694 1 1 1 1 C7 bmse000753 3 11 1 22.694 1 1 1 1 C6 bmse000753 3 11 1 22.694 1 1 1 1 C8 bmse000753 3 11 1 22.694 1 1 1 1 C5 bmse000753 3 11 1 22.694 1 1 1 1 C9 bmse000753 3 11 1 22.694 1 1 1 1 C4 bmse000753 3 11 1 22.694 1 1 1 1 C10 bmse000753 3 12 1 14.019 1 1 1 1 C1 bmse000753 3 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 bmse000753 _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 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' 6493.50649350649 bmse000753 4 2 C 13 'Full C' 18854.049891114 bmse000753 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 bmse000753 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000753 4 2 bmse000753 4 3 bmse000753 4 4 bmse000753 4 5 bmse000753 4 6 bmse000753 4 7 bmse000753 4 8 bmse000753 4 9 bmse000753 4 10 bmse000753 4 11 bmse000753 4 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 3.615 bmse000753 4 1 2 72.538 bmse000753 4 2 1 3.445 bmse000753 4 2 2 71.502 bmse000753 4 3 1 3.646 bmse000753 4 3 2 70.466 bmse000753 4 4 1 3.575 bmse000753 4 4 2 69.928 bmse000753 4 5 1 3.737 bmse000753 4 5 2 61.523 bmse000753 4 6 1 1.247 bmse000753 4 6 2 31.914 bmse000753 4 7 1 1.575 bmse000753 4 7 2 29.536 bmse000753 4 8 1 1.258 bmse000753 4 8 2 29.530 bmse000753 4 9 1 1.303 bmse000753 4 9 2 26.053 bmse000753 4 10 1 1.278 bmse000753 4 10 2 22.638 bmse000753 4 11 1 0.880 bmse000753 4 11 2 14.076 bmse000753 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.615 1 1 1 1 H42 4 bmse000753 4 1 1 3.615 1 1 1 1 H43 4 bmse000753 4 1 1 3.615 1 1 1 1 H44 4 bmse000753 4 1 1 3.615 1 1 1 1 H45 4 bmse000753 4 1 1 3.615 1 1 1 1 H40 4 bmse000753 4 1 1 3.615 1 1 1 1 H41 4 bmse000753 4 1 2 72.538 1 1 1 1 C13 4 bmse000753 4 1 2 72.538 1 1 1 1 C14 4 bmse000753 4 1 2 72.538 1 1 1 1 C12 4 bmse000753 4 2 1 3.445 1 1 1 1 H42 4 bmse000753 4 2 1 3.445 1 1 1 1 H43 4 bmse000753 4 2 1 3.445 1 1 1 1 H44 4 bmse000753 4 2 1 3.445 1 1 1 1 H45 4 bmse000753 4 2 1 3.445 1 1 1 1 H40 4 bmse000753 4 2 1 3.445 1 1 1 1 H41 4 bmse000753 4 2 2 71.502 1 1 1 1 C13 4 bmse000753 4 2 2 71.502 1 1 1 1 C14 4 bmse000753 4 2 2 71.502 1 1 1 1 C12 4 bmse000753 4 3 1 3.646 1 1 1 1 H42 4 bmse000753 4 3 1 3.646 1 1 1 1 H43 4 bmse000753 4 3 1 3.646 1 1 1 1 H44 4 bmse000753 4 3 1 3.646 1 1 1 1 H45 4 bmse000753 4 3 1 3.646 1 1 1 1 H40 4 bmse000753 4 3 1 3.646 1 1 1 1 H41 4 bmse000753 4 3 2 70.466 1 1 1 1 C13 4 bmse000753 4 3 2 70.466 1 1 1 1 C14 4 bmse000753 4 3 2 70.466 1 1 1 1 C12 4 bmse000753 4 4 1 3.575 1 1 1 1 H42 4 bmse000753 4 4 1 3.575 1 1 1 1 H43 4 bmse000753 4 4 1 3.575 1 1 1 1 H44 4 bmse000753 4 4 1 3.575 1 1 1 1 H45 4 bmse000753 4 4 1 3.575 1 1 1 1 H40 4 bmse000753 4 4 1 3.575 1 1 1 1 H41 4 bmse000753 4 4 2 69.928 1 1 1 1 C13 4 bmse000753 4 4 2 69.928 1 1 1 1 C14 4 bmse000753 4 4 2 69.928 1 1 1 1 C12 4 bmse000753 4 5 1 3.737 1 1 1 1 H42 4 bmse000753 4 5 1 3.737 1 1 1 1 H43 4 bmse000753 4 5 1 3.737 1 1 1 1 H44 4 bmse000753 4 5 1 3.737 1 1 1 1 H45 4 bmse000753 4 5 1 3.737 1 1 1 1 H40 4 bmse000753 4 5 1 3.737 1 1 1 1 H41 4 bmse000753 4 5 2 61.523 1 1 1 1 C13 4 bmse000753 4 5 2 61.523 1 1 1 1 C14 4 bmse000753 4 5 2 61.523 1 1 1 1 C12 4 bmse000753 4 6 1 1.247 1 1 1 1 H30 4 bmse000753 4 6 1 1.247 1 1 1 1 H31 4 bmse000753 4 6 1 1.247 1 1 1 1 H28 4 bmse000753 4 6 1 1.247 1 1 1 1 H29 4 bmse000753 4 6 1 1.247 1 1 1 1 H32 4 bmse000753 4 6 1 1.247 1 1 1 1 H33 4 bmse000753 4 6 1 1.247 1 1 1 1 H26 4 bmse000753 4 6 1 1.247 1 1 1 1 H27 4 bmse000753 4 6 1 1.247 1 1 1 1 H34 4 bmse000753 4 6 1 1.247 1 1 1 1 H35 4 bmse000753 4 6 1 1.247 1 1 1 1 H24 4 bmse000753 4 6 1 1.247 1 1 1 1 H25 4 bmse000753 4 6 1 1.247 1 1 1 1 H36 4 bmse000753 4 6 1 1.247 1 1 1 1 H37 4 bmse000753 4 6 1 1.247 1 1 1 1 H22 4 bmse000753 4 6 1 1.247 1 1 1 1 H23 4 bmse000753 4 6 1 1.247 1 1 1 1 H38 4 bmse000753 4 6 1 1.247 1 1 1 1 H39 4 bmse000753 4 6 1 1.247 1 1 1 1 H20 4 bmse000753 4 6 1 1.247 1 1 1 1 H21 4 bmse000753 4 6 1 1.247 1 1 1 1 H19 4 bmse000753 4 6 1 1.247 1 1 1 1 H17 4 bmse000753 4 6 1 1.247 1 1 1 1 H18 4 bmse000753 4 6 2 31.914 1 1 1 1 C3 4 bmse000753 4 6 2 31.914 1 1 1 1 C11 4 bmse000753 4 6 2 31.914 1 1 1 1 C2 4 bmse000753 4 6 2 31.914 1 1 1 1 C7 4 bmse000753 4 6 2 31.914 1 1 1 1 C6 4 bmse000753 4 6 2 31.914 1 1 1 1 C8 4 bmse000753 4 6 2 31.914 1 1 1 1 C5 4 bmse000753 4 6 2 31.914 1 1 1 1 C9 4 bmse000753 4 6 2 31.914 1 1 1 1 C4 4 bmse000753 4 6 2 31.914 1 1 1 1 C10 4 bmse000753 4 7 1 1.575 1 1 1 1 H30 4 bmse000753 4 7 1 1.575 1 1 1 1 H31 4 bmse000753 4 7 1 1.575 1 1 1 1 H28 4 bmse000753 4 7 1 1.575 1 1 1 1 H29 4 bmse000753 4 7 1 1.575 1 1 1 1 H32 4 bmse000753 4 7 1 1.575 1 1 1 1 H33 4 bmse000753 4 7 1 1.575 1 1 1 1 H26 4 bmse000753 4 7 1 1.575 1 1 1 1 H27 4 bmse000753 4 7 1 1.575 1 1 1 1 H34 4 bmse000753 4 7 1 1.575 1 1 1 1 H35 4 bmse000753 4 7 1 1.575 1 1 1 1 H24 4 bmse000753 4 7 1 1.575 1 1 1 1 H25 4 bmse000753 4 7 1 1.575 1 1 1 1 H36 4 bmse000753 4 7 1 1.575 1 1 1 1 H37 4 bmse000753 4 7 1 1.575 1 1 1 1 H22 4 bmse000753 4 7 1 1.575 1 1 1 1 H23 4 bmse000753 4 7 1 1.575 1 1 1 1 H38 4 bmse000753 4 7 1 1.575 1 1 1 1 H39 4 bmse000753 4 7 1 1.575 1 1 1 1 H20 4 bmse000753 4 7 1 1.575 1 1 1 1 H21 4 bmse000753 4 7 1 1.575 1 1 1 1 H19 4 bmse000753 4 7 1 1.575 1 1 1 1 H17 4 bmse000753 4 7 1 1.575 1 1 1 1 H18 4 bmse000753 4 7 2 29.536 1 1 1 1 C3 4 bmse000753 4 7 2 29.536 1 1 1 1 C11 4 bmse000753 4 7 2 29.536 1 1 1 1 C2 4 bmse000753 4 7 2 29.536 1 1 1 1 C7 4 bmse000753 4 7 2 29.536 1 1 1 1 C6 4 bmse000753 4 7 2 29.536 1 1 1 1 C8 4 bmse000753 4 7 2 29.536 1 1 1 1 C5 4 bmse000753 4 7 2 29.536 1 1 1 1 C9 4 bmse000753 4 7 2 29.536 1 1 1 1 C4 4 bmse000753 4 7 2 29.536 1 1 1 1 C10 4 bmse000753 4 8 1 1.258 1 1 1 1 H30 4 bmse000753 4 8 1 1.258 1 1 1 1 H31 4 bmse000753 4 8 1 1.258 1 1 1 1 H28 4 bmse000753 4 8 1 1.258 1 1 1 1 H29 4 bmse000753 4 8 1 1.258 1 1 1 1 H32 4 bmse000753 4 8 1 1.258 1 1 1 1 H33 4 bmse000753 4 8 1 1.258 1 1 1 1 H26 4 bmse000753 4 8 1 1.258 1 1 1 1 H27 4 bmse000753 4 8 1 1.258 1 1 1 1 H34 4 bmse000753 4 8 1 1.258 1 1 1 1 H35 4 bmse000753 4 8 1 1.258 1 1 1 1 H24 4 bmse000753 4 8 1 1.258 1 1 1 1 H25 4 bmse000753 4 8 1 1.258 1 1 1 1 H36 4 bmse000753 4 8 1 1.258 1 1 1 1 H37 4 bmse000753 4 8 1 1.258 1 1 1 1 H22 4 bmse000753 4 8 1 1.258 1 1 1 1 H23 4 bmse000753 4 8 1 1.258 1 1 1 1 H38 4 bmse000753 4 8 1 1.258 1 1 1 1 H39 4 bmse000753 4 8 1 1.258 1 1 1 1 H20 4 bmse000753 4 8 1 1.258 1 1 1 1 H21 4 bmse000753 4 8 1 1.258 1 1 1 1 H19 4 bmse000753 4 8 1 1.258 1 1 1 1 H17 4 bmse000753 4 8 1 1.258 1 1 1 1 H18 4 bmse000753 4 8 2 29.530 1 1 1 1 C3 4 bmse000753 4 8 2 29.530 1 1 1 1 C11 4 bmse000753 4 8 2 29.530 1 1 1 1 C2 4 bmse000753 4 8 2 29.530 1 1 1 1 C7 4 bmse000753 4 8 2 29.530 1 1 1 1 C6 4 bmse000753 4 8 2 29.530 1 1 1 1 C8 4 bmse000753 4 8 2 29.530 1 1 1 1 C5 4 bmse000753 4 8 2 29.530 1 1 1 1 C9 4 bmse000753 4 8 2 29.530 1 1 1 1 C4 4 bmse000753 4 8 2 29.530 1 1 1 1 C10 4 bmse000753 4 9 1 1.303 1 1 1 1 H30 4 bmse000753 4 9 1 1.303 1 1 1 1 H31 4 bmse000753 4 9 1 1.303 1 1 1 1 H28 4 bmse000753 4 9 1 1.303 1 1 1 1 H29 4 bmse000753 4 9 1 1.303 1 1 1 1 H32 4 bmse000753 4 9 1 1.303 1 1 1 1 H33 4 bmse000753 4 9 1 1.303 1 1 1 1 H26 4 bmse000753 4 9 1 1.303 1 1 1 1 H27 4 bmse000753 4 9 1 1.303 1 1 1 1 H34 4 bmse000753 4 9 1 1.303 1 1 1 1 H35 4 bmse000753 4 9 1 1.303 1 1 1 1 H24 4 bmse000753 4 9 1 1.303 1 1 1 1 H25 4 bmse000753 4 9 1 1.303 1 1 1 1 H36 4 bmse000753 4 9 1 1.303 1 1 1 1 H37 4 bmse000753 4 9 1 1.303 1 1 1 1 H22 4 bmse000753 4 9 1 1.303 1 1 1 1 H23 4 bmse000753 4 9 1 1.303 1 1 1 1 H38 4 bmse000753 4 9 1 1.303 1 1 1 1 H39 4 bmse000753 4 9 1 1.303 1 1 1 1 H20 4 bmse000753 4 9 1 1.303 1 1 1 1 H21 4 bmse000753 4 9 1 1.303 1 1 1 1 H19 4 bmse000753 4 9 1 1.303 1 1 1 1 H17 4 bmse000753 4 9 1 1.303 1 1 1 1 H18 4 bmse000753 4 9 2 26.053 1 1 1 1 C3 4 bmse000753 4 9 2 26.053 1 1 1 1 C11 4 bmse000753 4 9 2 26.053 1 1 1 1 C2 4 bmse000753 4 9 2 26.053 1 1 1 1 C7 4 bmse000753 4 9 2 26.053 1 1 1 1 C6 4 bmse000753 4 9 2 26.053 1 1 1 1 C8 4 bmse000753 4 9 2 26.053 1 1 1 1 C5 4 bmse000753 4 9 2 26.053 1 1 1 1 C9 4 bmse000753 4 9 2 26.053 1 1 1 1 C4 4 bmse000753 4 9 2 26.053 1 1 1 1 C10 4 bmse000753 4 10 1 1.278 1 1 1 1 H30 4 bmse000753 4 10 1 1.278 1 1 1 1 H31 4 bmse000753 4 10 1 1.278 1 1 1 1 H28 4 bmse000753 4 10 1 1.278 1 1 1 1 H29 4 bmse000753 4 10 1 1.278 1 1 1 1 H32 4 bmse000753 4 10 1 1.278 1 1 1 1 H33 4 bmse000753 4 10 1 1.278 1 1 1 1 H26 4 bmse000753 4 10 1 1.278 1 1 1 1 H27 4 bmse000753 4 10 1 1.278 1 1 1 1 H34 4 bmse000753 4 10 1 1.278 1 1 1 1 H35 4 bmse000753 4 10 1 1.278 1 1 1 1 H24 4 bmse000753 4 10 1 1.278 1 1 1 1 H25 4 bmse000753 4 10 1 1.278 1 1 1 1 H36 4 bmse000753 4 10 1 1.278 1 1 1 1 H37 4 bmse000753 4 10 1 1.278 1 1 1 1 H22 4 bmse000753 4 10 1 1.278 1 1 1 1 H23 4 bmse000753 4 10 1 1.278 1 1 1 1 H38 4 bmse000753 4 10 1 1.278 1 1 1 1 H39 4 bmse000753 4 10 1 1.278 1 1 1 1 H20 4 bmse000753 4 10 1 1.278 1 1 1 1 H21 4 bmse000753 4 10 1 1.278 1 1 1 1 H19 4 bmse000753 4 10 1 1.278 1 1 1 1 H17 4 bmse000753 4 10 1 1.278 1 1 1 1 H18 4 bmse000753 4 10 2 22.638 1 1 1 1 C3 4 bmse000753 4 10 2 22.638 1 1 1 1 C11 4 bmse000753 4 10 2 22.638 1 1 1 1 C2 4 bmse000753 4 10 2 22.638 1 1 1 1 C7 4 bmse000753 4 10 2 22.638 1 1 1 1 C6 4 bmse000753 4 10 2 22.638 1 1 1 1 C8 4 bmse000753 4 10 2 22.638 1 1 1 1 C5 4 bmse000753 4 10 2 22.638 1 1 1 1 C9 4 bmse000753 4 10 2 22.638 1 1 1 1 C4 4 bmse000753 4 10 2 22.638 1 1 1 1 C10 4 bmse000753 4 11 1 0.880 1 1 1 1 H19 1 bmse000753 4 11 1 0.880 1 1 1 1 H17 1 bmse000753 4 11 1 0.880 1 1 1 1 H18 1 bmse000753 4 11 2 14.076 1 1 1 1 C1 1 bmse000753 4 stop_ save_