data_bmse000287 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000287 _Entry.Title Pantothenate _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-13 _Entry.Original_release_date 2006-04-13 _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/BMSE000287 _Entry.BMRB_internal_directory_name Pantothenate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000287 2 Ian Lewis ? bmse000287 3 Mark Anderson E. bmse000287 4 John Markley L. bmse000287 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 bmse000287 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000287 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000287 '1H chemical shifts' 23 bmse000287 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000287 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000287 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000287 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000287 5 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000287 6 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000287 7 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000287 8 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000287 9 . . 2010-11-10 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000287 10 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000287 11 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000287 12 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000287 13 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000287 14 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000287 15 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000287 16 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000287 17 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000287 18 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165091 to database loop' bmse000287 19 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000287 20 . . 2012-11-13 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000287 21 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000287 22 . . 2012-11-13 2006-04-13 update BMRB 'removed existing assignments, existing spectral peaks' bmse000287 23 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000287 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000287 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000287 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000287 _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. bmse000287 1 2 T. Barrett T. ? bmse000287 1 3 D. Benson D. A. bmse000287 1 4 S. Bryant S. H. bmse000287 1 5 K. Canese K. ? bmse000287 1 6 V. Chetvenin V. ? bmse000287 1 7 D. Church D. M. bmse000287 1 8 M. DiCuccio M. ? bmse000287 1 9 R. Edgar R. ? bmse000287 1 10 S. Federhen S. ? bmse000287 1 11 L. Geer L. Y. bmse000287 1 12 W. Helmberg W. ? bmse000287 1 13 Y. Kapustin Y. ? bmse000287 1 14 D. Kenton D. L. bmse000287 1 15 O. Khovayko O. ? bmse000287 1 16 D. Lipman D. J. bmse000287 1 17 T. Madden T. L. bmse000287 1 18 D. Maglott D. R. bmse000287 1 19 J. Ostell J. ? bmse000287 1 20 K. Pruitt K. D. bmse000287 1 21 G. Schuler G. D. bmse000287 1 22 L. Schriml L. M. bmse000287 1 23 E. Sequeira E. ? bmse000287 1 24 S. Sherry S. T. bmse000287 1 25 K. Sirotkin K. ? bmse000287 1 26 A. Souvorov A. ? bmse000287 1 27 G. Starchenko G. ? bmse000287 1 28 T. Suzek T. O. bmse000287 1 29 R. Tatusov R. ? bmse000287 1 30 T. Tatusova T. A. bmse000287 1 31 L. Bagner L. ? bmse000287 1 32 E. Yaschenko E. ? bmse000287 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000287 _Assembly.ID 1 _Assembly.Name Pantothenate _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 Pantothenate 1 $Pantothenate yes native no no bmse000287 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pantothenate _Entity.Sf_category entity _Entity.Sf_framecode Pantothenate _Entity.Entry_ID bmse000287 _Entity.ID 1 _Entity.Name Pantothenate _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 bmse000287 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 bmse000287 _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 $Pantothenate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000287 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 bmse000287 _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 $Pantothenate 'chemical synthesis' bmse000287 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 bmse000287 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Pantothenate _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H17 N O5' _Chem_comp.Formula_weight 219.2349800000 _Chem_comp.Formula_mono_iso_wt_nat 219.110672661 _Chem_comp.Formula_mono_iso_wt_13C 228.140866202 _Chem_comp.Formula_mono_iso_wt_15N 220.107707555 _Chem_comp.Formula_mono_iso_wt_13C_15N 229.1379010948 _Chem_comp.Image_file_name bmse000287.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000287.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 'Pantothenic acid' synonym bmse000287 1 'Vitamin B3' synonym bmse000287 1 'Vitamin B5' synonym bmse000287 1 (R)-Pantothenate synonym bmse000287 1 'PANTOTHENIC ACID' synonym bmse000287 1 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI)' synonym bmse000287 1 N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine synonym bmse000287 1 'BRN 1727064' synonym bmse000287 1 'Chick antidermatitis factor' synonym bmse000287 1 D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine synonym bmse000287 1 'D-Pantothenic acid' synonym bmse000287 1 Pantothenate synonym bmse000287 1 (D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine synonym bmse000287 1 'beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-' synonym bmse000287 1 'Kyselina pantothenova [Czech]' synonym bmse000287 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/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 ; INCHI na na bmse000287 1 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHI ALATIS 3.003 bmse000287 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 '3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid' IUPAC bmse000287 1 '3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid' IUPAC_TRADITIONAL bmse000287 1 '3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid' IUPAC_OPENEYE bmse000287 1 '3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-1-oxo-butyl]amino]propanoic acid' IUPAC_CAS bmse000287 1 '3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid' IUPAC_SYSTEMATIC bmse000287 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C)(CO)C(C(=O)NCCC(=O)O)O bmse000287 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 O14 O 5.1350 1.0950 1 bmse000287 1 O11 O 2.5369 -0.4050 2 bmse000287 1 O12 O 10.3312 0.0950 3 bmse000287 1 O13 O 9.4651 -1.4050 4 bmse000287 1 O15 O 6.0010 -1.4050 5 bmse000287 1 N10 N 6.8671 0.0950 6 bmse000287 1 C9 C 4.2690 -0.4050 7 bmse000287 1 C7 C 5.1350 0.0950 8 bmse000287 1 C5 C 3.4030 -0.9050 9 bmse000287 1 C4 C 7.7331 -0.4050 10 bmse000287 1 C3 C 8.5991 0.0950 11 bmse000287 1 C1 C 4.7690 -1.2710 12 bmse000287 1 C2 C 3.7690 0.4610 13 bmse000287 1 C6 C 9.4651 -0.4050 14 bmse000287 1 C8 C 6.0010 -0.4050 15 bmse000287 1 H32 H 5.6719 1.4050 16 bmse000287 1 H30 H 2.0000 -0.7150 17 bmse000287 1 H31 H 10.8681 -0.2150 18 bmse000287 1 H29 H 6.8671 0.7150 19 bmse000287 1 H28 H 5.6719 0.4050 20 bmse000287 1 H26 H 3.0044 -1.3799 21 bmse000287 1 H27 H 3.8015 -1.3799 22 bmse000287 1 H24 H 7.3346 -0.8799 23 bmse000287 1 H25 H 8.1316 -0.8799 24 bmse000287 1 H22 H 8.9976 0.5699 25 bmse000287 1 H23 H 8.2006 0.5699 26 bmse000287 1 H21 H 3.2321 0.1510 27 bmse000287 1 H18 H 4.2321 -1.5810 28 bmse000287 1 H17 H 5.0790 -1.8080 29 bmse000287 1 H16 H 5.3059 -0.9610 30 bmse000287 1 H20 H 3.4590 0.9980 31 bmse000287 1 H19 H 4.3059 0.7710 32 bmse000287 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O14 O1 BMRB bmse000287 1 O11 O2 BMRB bmse000287 1 O12 O3 BMRB bmse000287 1 O13 O4 BMRB bmse000287 1 O15 O5 BMRB bmse000287 1 N10 N6 BMRB bmse000287 1 C9 C7 BMRB bmse000287 1 C7 C8 BMRB bmse000287 1 C5 C9 BMRB bmse000287 1 C4 C10 BMRB bmse000287 1 C3 C11 BMRB bmse000287 1 C1 C12 BMRB bmse000287 1 C2 C13 BMRB bmse000287 1 C6 C14 BMRB bmse000287 1 C8 C15 BMRB bmse000287 1 H32 H16 BMRB bmse000287 1 H30 H17 BMRB bmse000287 1 H31 H18 BMRB bmse000287 1 H29 H19 BMRB bmse000287 1 H28 H20 BMRB bmse000287 1 H26 H21 BMRB bmse000287 1 H27 H22 BMRB bmse000287 1 H24 H23 BMRB bmse000287 1 H25 H24 BMRB bmse000287 1 H22 H25 BMRB bmse000287 1 H23 H26 BMRB bmse000287 1 H21 H27 BMRB bmse000287 1 H18 H28 BMRB bmse000287 1 H17 H29 BMRB bmse000287 1 H16 H30 BMRB bmse000287 1 H20 H31 BMRB bmse000287 1 H19 H32 BMRB bmse000287 1 O14 O14 ALATIS bmse000287 1 O11 O11 ALATIS bmse000287 1 O12 O12 ALATIS bmse000287 1 O13 O13 ALATIS bmse000287 1 O15 O15 ALATIS bmse000287 1 N10 N10 ALATIS bmse000287 1 C9 C9 ALATIS bmse000287 1 C7 C7 ALATIS bmse000287 1 C5 C5 ALATIS bmse000287 1 C4 C4 ALATIS bmse000287 1 C3 C3 ALATIS bmse000287 1 C1 C1 ALATIS bmse000287 1 C2 C2 ALATIS bmse000287 1 C6 C6 ALATIS bmse000287 1 C8 C8 ALATIS bmse000287 1 H32 H32 ALATIS bmse000287 1 H30 H30 ALATIS bmse000287 1 H31 H31 ALATIS bmse000287 1 H29 H29 ALATIS bmse000287 1 H28 H28 ALATIS bmse000287 1 H26 H26 ALATIS bmse000287 1 H27 H27 ALATIS bmse000287 1 H24 H24 ALATIS bmse000287 1 H25 H25 ALATIS bmse000287 1 H22 H22 ALATIS bmse000287 1 H23 H23 ALATIS bmse000287 1 H21 H21 ALATIS bmse000287 1 H18 H18 ALATIS bmse000287 1 H17 H17 ALATIS bmse000287 1 H16 H16 ALATIS bmse000287 1 H20 H20 ALATIS bmse000287 1 H19 H19 ALATIS bmse000287 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 C7 O14 bmse000287 1 2 covalent SING O14 H32 bmse000287 1 3 covalent SING O11 C5 bmse000287 1 4 covalent SING O11 H30 bmse000287 1 5 covalent SING O12 C6 bmse000287 1 6 covalent SING O12 H31 bmse000287 1 7 covalent DOUB O13 C6 bmse000287 1 8 covalent DOUB O15 C8 bmse000287 1 9 covalent SING N10 C4 bmse000287 1 10 covalent SING N10 C8 bmse000287 1 11 covalent SING N10 H29 bmse000287 1 12 covalent SING C9 C7 bmse000287 1 13 covalent SING C9 C5 bmse000287 1 14 covalent SING C9 C1 bmse000287 1 15 covalent SING C9 C2 bmse000287 1 16 covalent SING C7 C8 bmse000287 1 17 covalent SING C7 H28 bmse000287 1 18 covalent SING C5 H26 bmse000287 1 19 covalent SING C5 H27 bmse000287 1 20 covalent SING C4 C3 bmse000287 1 21 covalent SING C4 H24 bmse000287 1 22 covalent SING C4 H25 bmse000287 1 23 covalent SING C3 C6 bmse000287 1 24 covalent SING C3 H22 bmse000287 1 25 covalent SING C3 H23 bmse000287 1 26 covalent SING C1 H18 bmse000287 1 27 covalent SING C1 H17 bmse000287 1 28 covalent SING C1 H16 bmse000287 1 29 covalent SING C2 H21 bmse000287 1 30 covalent SING C2 H20 bmse000287 1 31 covalent SING C2 H19 bmse000287 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 85165091 sid Pantothenate 'matching entry' bmse000287 1 no PubChem 149588 sid Pantothenate 'matching entry' bmse000287 1 no PubChem 4121 sid Pantothenate 'matching entry' bmse000287 1 no PubChem 6613 cid Pantothenate 'matching entry' bmse000287 1 no KEGG C00864 'compound ID' Pantothenate 'matching entry' bmse000287 1 no ChemIDplus 000079834 ? Pantothenate 'matching entry' bmse000287 1 no 'CAS Registry' 79-83-4 'registry number' Pantothenate 'matching entry' bmse000287 1 no 'CAS Registry' 3563-85-7 'registry number' Pantothenate 'matching entry' bmse000287 1 no EINECS 201-229-0 ? Pantothenate 'matching entry' bmse000287 1 no HSDB 1020 ? Pantothenate 'matching entry' bmse000287 1 no 'Beilstein Handbook Reference' 4-04-00-02569 ? Pantothenate 'matching entry' bmse000287 1 no PDB PAU 'Chemical Component' Pantothenate 'matching entry' bmse000287 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 bmse000287 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000287 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Pantothenate 'natural abundance' 1 $Pantothenate Solute Saturated 1 Sigma Pantothenate P2254 bmse000287 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000287 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000287 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000287 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000287 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 bmse000287 _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 bmse000287 1 temperature 298 K bmse000287 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000287 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000287 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000287 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000287 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000287 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000287 2 Processing bmse000287 2 'Data analysis' bmse000287 2 'Peak picking' bmse000287 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000287 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000287 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000287 3 'Peak picking' bmse000287 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000287 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000287 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000287 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000287 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000287 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000287 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000287 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000287 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000287 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000287 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000287 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000287 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000287 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000287 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000287 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000287 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000287 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000287 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000287 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000287 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000287 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000287 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000287 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000287 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000287 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000287 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 bmse000287 _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 bmse000287 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000287 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 bmse000287 _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 bmse000287 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000287 1 3 '1D 13C' 1 $sample_1 bmse000287 1 4 '1D DEPT90' 1 $sample_1 bmse000287 1 5 '1D DEPT135' 1 $sample_1 bmse000287 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000287 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_2 bmse000287 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 C9 C 13 41.277 1 C7 bmse000287 1 2 1 1 1 C7 C 13 78.459 1 C8 bmse000287 1 3 1 1 1 C5 C 13 71.1 1 C9 bmse000287 1 4 1 1 1 C4 C 13 39.377 4 C10 bmse000287 1 5 1 1 1 C4 C 13 38.852 4 C10 bmse000287 1 6 1 1 1 C3 C 13 39.377 4 C11 bmse000287 1 7 1 1 1 C3 C 13 38.852 4 C11 bmse000287 1 8 1 1 1 C1 C 13 23.234 4 C12 bmse000287 1 9 1 1 1 C1 C 13 21.843 4 C12 bmse000287 1 10 1 1 1 C2 C 13 23.234 4 C13 bmse000287 1 11 1 1 1 C2 C 13 21.843 4 C13 bmse000287 1 12 1 1 1 C6 C 13 177.649 1 C14 bmse000287 1 13 1 1 1 C8 C 13 183.02 1 C15 bmse000287 1 14 1 1 1 H28 H 1 3.971 1 H20 bmse000287 1 15 1 1 1 H26 H 1 3.429 4 H21 bmse000287 1 16 1 1 1 H27 H 1 3.429 4 H22 bmse000287 1 17 1 1 1 H24 H 1 3.429 4 H23 bmse000287 1 18 1 1 1 H24 H 1 2.405 4 H23 bmse000287 1 19 1 1 1 H25 H 1 3.429 4 H24 bmse000287 1 20 1 1 1 H25 H 1 2.405 4 H24 bmse000287 1 21 1 1 1 H22 H 1 3.429 4 H25 bmse000287 1 22 1 1 1 H22 H 1 2.405 4 H25 bmse000287 1 23 1 1 1 H23 H 1 3.429 4 H26 bmse000287 1 24 1 1 1 H23 H 1 2.405 4 H26 bmse000287 1 25 1 1 1 H21 H 1 0.919 4 H27 bmse000287 1 26 1 1 1 H21 H 1 0.883 4 H27 bmse000287 1 27 1 1 1 H18 H 1 0.919 4 H28 bmse000287 1 28 1 1 1 H18 H 1 0.883 4 H28 bmse000287 1 29 1 1 1 H17 H 1 0.919 4 H29 bmse000287 1 30 1 1 1 H17 H 1 0.883 4 H29 bmse000287 1 31 1 1 1 H16 H 1 0.919 4 H30 bmse000287 1 32 1 1 1 H16 H 1 0.883 4 H30 bmse000287 1 33 1 1 1 H20 H 1 0.919 4 H31 bmse000287 1 34 1 1 1 H20 H 1 0.883 4 H31 bmse000287 1 35 1 1 1 H19 H 1 0.919 4 H32 bmse000287 1 36 1 1 1 H19 H 1 0.883 4 H32 bmse000287 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 bmse000287 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000287 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000287 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000287 1 2 bmse000287 1 3 bmse000287 1 4 bmse000287 1 5 bmse000287 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 bmse000287 1 2 0.5 integration bmse000287 1 3 0.5 integration bmse000287 1 4 0.5 integration bmse000287 1 5 0.5 integration bmse000287 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 3.971 s bmse000287 1 2 1 3.429 m bmse000287 1 3 1 2.405 t bmse000287 1 4 1 0.919 s bmse000287 1 5 1 0.883 s bmse000287 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 3.971 1 1 1 1 H28 bmse000287 1 2 1 3.429 1 1 1 1 H26 bmse000287 1 2 1 3.429 1 1 1 1 H27 bmse000287 1 2 1 3.429 1 1 1 1 H24 bmse000287 1 2 1 3.429 1 1 1 1 H25 bmse000287 1 2 1 3.429 1 1 1 1 H22 bmse000287 1 2 1 3.429 1 1 1 1 H23 bmse000287 1 3 1 2.405 1 1 1 1 H24 bmse000287 1 3 1 2.405 1 1 1 1 H25 bmse000287 1 3 1 2.405 1 1 1 1 H22 bmse000287 1 3 1 2.405 1 1 1 1 H23 bmse000287 1 4 1 0.919 1 1 1 1 H21 bmse000287 1 4 1 0.919 1 1 1 1 H18 bmse000287 1 4 1 0.919 1 1 1 1 H17 bmse000287 1 4 1 0.919 1 1 1 1 H16 bmse000287 1 4 1 0.919 1 1 1 1 H20 bmse000287 1 4 1 0.919 1 1 1 1 H19 bmse000287 1 5 1 0.883 1 1 1 1 H21 bmse000287 1 5 1 0.883 1 1 1 1 H18 bmse000287 1 5 1 0.883 1 1 1 1 H17 bmse000287 1 5 1 0.883 1 1 1 1 H16 bmse000287 1 5 1 0.883 1 1 1 1 H20 bmse000287 1 5 1 0.883 1 1 1 1 H19 bmse000287 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000287 1 2 bmse000287 1 3 bmse000287 1 4 bmse000287 1 5 bmse000287 1 6 bmse000287 1 7 bmse000287 1 8 bmse000287 1 9 bmse000287 1 10 bmse000287 1 11 bmse000287 1 12 bmse000287 1 13 bmse000287 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 178777 Height bmse000287 1 2 63823 Height bmse000287 1 3 99630 Height bmse000287 1 4 72466 Height bmse000287 1 5 153030 Height bmse000287 1 6 80471 Height bmse000287 1 7 105439 Height bmse000287 1 8 66253 Height bmse000287 1 9 82612 Height bmse000287 1 10 164525 Height bmse000287 1 11 77654 Height bmse000287 1 12 449634 Height bmse000287 1 13 459073 Height bmse000287 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 3.971 bmse000287 1 2 1 3.517 bmse000287 1 3 1 3.488 bmse000287 1 4 1 3.446 bmse000287 1 5 1 3.429 bmse000287 1 6 1 3.412 bmse000287 1 7 1 3.397 bmse000287 1 8 1 3.369 bmse000287 1 9 1 2.422 bmse000287 1 10 1 2.405 bmse000287 1 11 1 2.388 bmse000287 1 12 1 0.918 bmse000287 1 13 1 0.882 bmse000287 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 bmse000287 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000287 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000287 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000287 2 2 bmse000287 2 3 bmse000287 2 4 bmse000287 2 5 bmse000287 2 6 bmse000287 2 7 bmse000287 2 8 bmse000287 2 9 bmse000287 2 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 bmse000287 2 2 0.5 integration bmse000287 2 3 0.5 integration bmse000287 2 4 0.5 integration bmse000287 2 5 0.5 integration bmse000287 2 6 0.5 integration bmse000287 2 7 0.5 integration bmse000287 2 8 0.5 integration bmse000287 2 9 0.5 integration bmse000287 2 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 1 183.02 s bmse000287 2 2 1 177.649 ? bmse000287 2 3 1 78.459 ? bmse000287 2 4 1 71.1 ? bmse000287 2 5 1 41.277 ? bmse000287 2 6 1 39.377 ? bmse000287 2 7 1 38.852 ? bmse000287 2 8 1 23.234 ? bmse000287 2 9 1 21.843 ? bmse000287 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 1 183.02 1 1 1 1 C8 bmse000287 2 2 1 177.649 1 1 1 1 C6 bmse000287 2 3 1 78.459 1 1 1 1 C7 bmse000287 2 4 1 71.1 1 1 1 1 C5 bmse000287 2 5 1 41.277 1 1 1 1 C9 bmse000287 2 6 1 39.377 1 1 1 1 C4 bmse000287 2 6 1 39.377 1 1 1 1 C3 bmse000287 2 7 1 38.852 1 1 1 1 C4 bmse000287 2 7 1 38.852 1 1 1 1 C3 bmse000287 2 8 1 23.234 1 1 1 1 C1 bmse000287 2 8 1 23.234 1 1 1 1 C2 bmse000287 2 9 1 21.843 1 1 1 1 C1 bmse000287 2 9 1 21.843 1 1 1 1 C2 bmse000287 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000287 2 2 bmse000287 2 3 bmse000287 2 4 bmse000287 2 5 bmse000287 2 6 bmse000287 2 7 bmse000287 2 8 bmse000287 2 9 bmse000287 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 76641360 Height bmse000287 2 2 93065104 Height bmse000287 2 3 344853376 Height bmse000287 2 4 308274624 Height bmse000287 2 5 220238448 Height bmse000287 2 6 292353632 Height bmse000287 2 7 276490048 Height bmse000287 2 8 252991808 Height bmse000287 2 9 266335376 Height bmse000287 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 1 183.039 bmse000287 2 2 1 177.664 bmse000287 2 3 1 78.488 bmse000287 2 4 1 71.127 bmse000287 2 5 1 41.311 bmse000287 2 6 1 39.409 bmse000287 2 7 1 38.885 bmse000287 2 8 1 23.267 bmse000287 2 9 1 21.869 bmse000287 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 bmse000287 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000287 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000287 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000287 3 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 bmse000287 3 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 78.463 s bmse000287 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 78.463 1 1 1 1 C7 bmse000287 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 bmse000287 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000287 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000287 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000287 4 2 bmse000287 4 3 bmse000287 4 4 bmse000287 4 5 bmse000287 4 6 bmse000287 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 78.463 positive s bmse000287 4 2 1 71.099 negative ? bmse000287 4 3 1 39.38 negative ? bmse000287 4 4 1 38.853 negative ? bmse000287 4 5 1 23.233 positive ? bmse000287 4 6 1 21.843 positive ? bmse000287 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 78.463 1 1 1 1 C7 bmse000287 4 2 1 71.099 1 1 1 1 C5 bmse000287 4 3 1 39.38 1 1 1 1 C4 bmse000287 4 3 1 39.38 1 1 1 1 C3 bmse000287 4 4 1 38.853 1 1 1 1 C4 bmse000287 4 4 1 38.853 1 1 1 1 C3 bmse000287 4 5 1 23.233 1 1 1 1 C1 bmse000287 4 5 1 23.233 1 1 1 1 C2 bmse000287 4 6 1 21.843 1 1 1 1 C1 bmse000287 4 6 1 21.843 1 1 1 1 C2 bmse000287 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 bmse000287 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000287 5 2 C 13 'Full C' 7194.24460431655 bmse000287 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 bmse000287 5 3 $software_3 bmse000287 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000287 5 2 bmse000287 5 3 bmse000287 5 4 bmse000287 5 5 bmse000287 5 6 bmse000287 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 3.975 1JCH bmse000287 5 1 2 78.43 1JCH bmse000287 5 2 1 3.445 1JCH bmse000287 5 2 2 71.031 1JCH bmse000287 5 3 1 2.41 1JCH bmse000287 5 3 2 39.323 1JCH bmse000287 5 4 1 3.434 1JCH bmse000287 5 4 2 38.772 1JCH bmse000287 5 5 1 0.923 1JCH bmse000287 5 5 2 23.201 1JCH bmse000287 5 6 1 0.888 1JCH bmse000287 5 6 2 21.779 1JCH bmse000287 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.975 1 1 1 1 H28 1 bmse000287 5 1 2 78.43 1 1 1 1 C7 1 bmse000287 5 2 1 3.445 1 1 1 1 H26 1 bmse000287 5 2 1 3.445 1 1 1 1 H27 1 bmse000287 5 2 1 3.445 1 1 1 1 H24 1 bmse000287 5 2 1 3.445 1 1 1 1 H25 1 bmse000287 5 2 1 3.445 1 1 1 1 H22 1 bmse000287 5 2 1 3.445 1 1 1 1 H23 1 bmse000287 5 2 2 71.031 1 1 1 1 C5 1 bmse000287 5 3 1 2.41 1 1 1 1 H24 1 bmse000287 5 3 1 2.41 1 1 1 1 H25 1 bmse000287 5 3 1 2.41 1 1 1 1 H22 1 bmse000287 5 3 1 2.41 1 1 1 1 H23 1 bmse000287 5 3 2 39.323 1 1 1 1 C4 1 bmse000287 5 3 2 39.323 1 1 1 1 C3 1 bmse000287 5 4 1 3.434 1 1 1 1 H26 1 bmse000287 5 4 1 3.434 1 1 1 1 H27 1 bmse000287 5 4 1 3.434 1 1 1 1 H24 1 bmse000287 5 4 1 3.434 1 1 1 1 H25 1 bmse000287 5 4 1 3.434 1 1 1 1 H22 1 bmse000287 5 4 1 3.434 1 1 1 1 H23 1 bmse000287 5 4 2 38.772 1 1 1 1 C4 1 bmse000287 5 4 2 38.772 1 1 1 1 C3 1 bmse000287 5 5 1 0.923 1 1 1 1 H21 1 bmse000287 5 5 1 0.923 1 1 1 1 H18 1 bmse000287 5 5 1 0.923 1 1 1 1 H17 1 bmse000287 5 5 1 0.923 1 1 1 1 H16 1 bmse000287 5 5 1 0.923 1 1 1 1 H20 1 bmse000287 5 5 1 0.923 1 1 1 1 H19 1 bmse000287 5 5 2 23.201 1 1 1 1 C1 1 bmse000287 5 5 2 23.201 1 1 1 1 C2 1 bmse000287 5 6 1 0.888 1 1 1 1 H21 1 bmse000287 5 6 1 0.888 1 1 1 1 H18 1 bmse000287 5 6 1 0.888 1 1 1 1 H17 1 bmse000287 5 6 1 0.888 1 1 1 1 H16 1 bmse000287 5 6 1 0.888 1 1 1 1 H20 1 bmse000287 5 6 1 0.888 1 1 1 1 H19 1 bmse000287 5 6 2 21.779 1 1 1 1 C1 1 bmse000287 5 6 2 21.779 1 1 1 1 C2 1 bmse000287 5 stop_ save_