data_bmse000529
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000529
_Entry.Title 11_alpha_hydroxyprogesterone
_Entry.Version_type update
_Entry.Submission_date 2008-12-11
_Entry.Accession_date 2008-12-11
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2008-12-11
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details ?
_Entry.BMRB_internal_directory_name 11_alpha_hydroxyprogesterone
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Francisca Jofre ? ? bmse000529
2 Isabelle Jeacomine ? ? bmse000529
3 Mark Anderson E. ? bmse000529
4 John Markley L. ? bmse000529
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 bmse000529
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000529
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"13C chemical shifts" 21 bmse000529
"1H chemical shifts" 29 bmse000529
"1H chemical shifts" 30 bmse000529
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2008-12-11 2008-12-11 original BMRB "Original spectra from MMC" bmse000529
2 2009-02-24 2009-02-24 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000529
3 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000529
4 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000529
5 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000529
6 2009-08-25 2009-08-25 update Author "removed previous assignments, " bmse000529
7 2009-08-25 2009-08-25 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000529
8 2010-02-03 2010-02-03 update Author "updated peak lists with new referencing" bmse000529
9 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000529
10 2010-11-11 2010-11-11 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000529
11 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000529
12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000529
13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000529
14 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000529
15 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000529
16 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000529
17 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165310 to database loop" bmse000529
18 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000529
stop_
save_
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000529
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.PubMed_ID 17170002
_Citation.Title 'Database resources of the National Center for Biotechnology Information.'
_Citation.Status published
_Citation.Type internet
_Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/
_Citation.Year 2006
_Citation.Details ?
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. ? bmse000529 1
2 T. Barrett T. ? ? bmse000529 1
3 D. Benson D. A. ? bmse000529 1
4 S. Bryant S. H. ? bmse000529 1
5 K. Canese K. ? ? bmse000529 1
6 V. Chetvenin V. ? ? bmse000529 1
7 D. Church D. M. ? bmse000529 1
8 M. DiCuccio M. ? ? bmse000529 1
9 R. Edgar R. ? ? bmse000529 1
10 S. Federhen S. ? ? bmse000529 1
11 L. Geer L. Y. ? bmse000529 1
12 W. Helmberg W. ? ? bmse000529 1
13 Y. Kapustin Y. ? ? bmse000529 1
14 D. Kenton D. L. ? bmse000529 1
15 O. Khovayko O. ? ? bmse000529 1
16 D. Lipman D. J. ? bmse000529 1
17 T. Madden T. L. ? bmse000529 1
18 D. Maglott D. R. ? bmse000529 1
19 J. Ostell J. ? ? bmse000529 1
20 K. Pruitt K. D. ? bmse000529 1
21 G. Schuler G. D. ? bmse000529 1
22 L. Schriml L. M. ? bmse000529 1
23 E. Sequeira E. ? ? bmse000529 1
24 S. Sherry S. T. ? bmse000529 1
25 K. Sirotkin K. ? ? bmse000529 1
26 A. Souvorov A. ? ? bmse000529 1
27 G. Starchenko G. ? ? bmse000529 1
28 T. Suzek T. O. ? bmse000529 1
29 R. Tatusov R. ? ? bmse000529 1
30 T. Tatusova T. A. ? bmse000529 1
31 L. Bagner L. ? ? bmse000529 1
32 E. Yaschenko E. ? ? bmse000529 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000529
_Assembly.ID 1
_Assembly.Name 11-alpha-hydroxyprogesterone
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 11-alpha-hydroxyprogesterone 1 $11-alpha-hydroxyprogesterone yes native no no ? ? ? bmse000529 1
stop_
save_
save_11-alpha-hydroxyprogesterone
_Entity.Sf_category entity
_Entity.Sf_framecode 11-alpha-hydroxyprogesterone
_Entity.Entry_ID bmse000529
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name 11-alpha-hydroxyprogesterone
_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 bmse000529 1
stop_
save_
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID bmse000529
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $11-alpha-hydroxyprogesterone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000529 1
stop_
save_
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID bmse000529
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $11-alpha-hydroxyprogesterone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000529 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse000529
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name 11-alpha-hydroxyprogesterone
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000529
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code
;
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
;
_Chem_comp.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C21 H30 O3'
_Chem_comp.Formula_weight 330.4611
_Chem_comp.Formula_mono_iso_wt_nat 330.2194948293
_Chem_comp.Formula_mono_iso_wt_13C 351.2899464231
_Chem_comp.Formula_mono_iso_wt_15N 330.2194948293
_Chem_comp.Formula_mono_iso_wt_13C_15N 351.2899464231
_Chem_comp.Image_file_name standards/11_alpha_hydroxyprogesterone/lit/92730.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/11_alpha_hydroxyprogesterone/lit/92730.mol
_Chem_comp.Struct_file_format MDL
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
11-alpha-Hydroxyprogesterone synonym bmse000529 1
11alpha-Hydroxyprogesterone synonym bmse000529 1
(11alpha)-11-hydroxypregn-4-ene-3,20-dione synonym bmse000529 1
4-Pregnen-11alpha-ol-3,20-dione synonym bmse000529 1
"Pregn-4-ene-3,20-dione, 11alpha-hydroxy- (8CI)" synonym bmse000529 1
11-alpha-Hydroxypregn-4-ene-3,20-dione synonym bmse000529 1
4-pregnen-11alpha-ol-3,20-dione synonym bmse000529 1
"Pregn-4-ene-3,20-dione, 11-hydroxy-, (11alpha)- (9CI)" synonym bmse000529 1
11alpha-hydroxypregn-4-ene-3,20-dione synonym bmse000529 1
"Progesterone, 11alpha-hydroxy-" synonym bmse000529 1
11ALPHA-HYDROXYPROGESTERONE synonym bmse000529 1
11alpha-Hydroxy-4-pregnene-3,20-dione synonym bmse000529 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
;
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
;
PUBCHEM_IUPAC_NAME bmse000529 1
;
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
;
PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000529 1
;
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
;
PUBCHEM_IUPAC_OPENEYE_NAME bmse000529 1
;
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
;
PUBCHEM_IUPAC_CAS_NAME bmse000529 1
;
(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
;
PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000529 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C bmse000529 1
isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C bmse000529 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O1 O ? ? ? ? 4.7950 1.0493 bmse000529 1
O2 O ? ? ? ? 7.9821 2.5489 bmse000529 1
O3 O ? ? ? ? 2.0000 -2.5030 bmse000529 1
C4 C ? ? ? ? 7.3931 -0.4507 bmse000529 1
C5 C ? ? ? ? 7.3931 0.5493 bmse000529 1
C6 C ? ? ? ? 6.5271 -0.9507 bmse000529 1
C7 C ? ? ? ? 5.6610 -0.4507 bmse000529 1
C8 C ? ? ? ? 4.7510 -0.9575 bmse000529 1
C9 C ? ? ? ? 6.5271 1.0493 bmse000529 1
C10 C ? ? ? ? 8.3393 0.8540 bmse000529 1
C11 C ? ? ? ? 5.6610 0.5493 bmse000529 1
C12 C ? ? ? ? 8.3393 -0.7554 bmse000529 1
C13 C ? ? ? ? 6.5431 -1.9922 bmse000529 1
C14 C ? ? ? ? 8.9229 0.0493 bmse000529 1
C15 C ? ? ? ? 4.7430 -1.9991 bmse000529 1
C16 C ? ? ? ? 7.3931 1.5493 bmse000529 1
C17 C ? ? ? ? 5.6451 -2.5200 bmse000529 1
C18 C ? ? ? ? 3.8242 -0.3935 bmse000529 1
C19 C ? ? ? ? 4.7587 0.0424 bmse000529 1
C20 C ? ? ? ? 8.6500 1.8046 bmse000529 1
C21 C ? ? ? ? 2.8763 -0.9214 bmse000529 1
C22 C ? ? ? ? 3.8076 -2.5489 bmse000529 1
C23 C ? ? ? ? 2.8679 -2.0064 bmse000529 1
C24 C ? ? ? ? 9.6285 2.0108 bmse000529 1
H25 H ? ? ? ? 7.4777 -1.2462 bmse000529 1
H26 H ? ? ? ? 7.2229 -1.3453 bmse000529 1
H27 H ? ? ? ? 6.3539 -0.0507 bmse000529 1
H28 H ? ? ? ? 6.1285 1.5243 bmse000529 1
H29 H ? ? ? ? 6.9256 1.5243 bmse000529 1
H30 H ? ? ? ? 7.9018 1.2934 bmse000529 1
H31 H ? ? ? ? 5.1241 0.2393 bmse000529 1
H32 H ? ? ? ? 8.0883 -1.3223 bmse000529 1
H33 H ? ? ? ? 8.8767 -1.0646 bmse000529 1
H34 H ? ? ? ? 7.1523 -1.8767 bmse000529 1
H35 H ? ? ? ? 6.7611 -2.5726 bmse000529 1
H36 H ? ? ? ? 9.3838 -0.3654 bmse000529 1
H37 H ? ? ? ? 9.3838 0.4640 bmse000529 1
H38 H ? ? ? ? 6.7731 1.5493 bmse000529 1
H39 H ? ? ? ? 7.3931 2.1693 bmse000529 1
H40 H ? ? ? ? 8.0131 1.5493 bmse000529 1
H41 H ? ? ? ? 6.0460 -2.9928 bmse000529 1
H42 H ? ? ? ? 5.2478 -2.9959 bmse000529 1
H43 H ? ? ? ? 3.4343 0.0886 bmse000529 1
H44 H ? ? ? ? 4.2324 0.0732 bmse000529 1
H45 H ? ? ? ? 4.1388 0.0472 bmse000529 1
H46 H ? ? ? ? 4.7635 0.6624 bmse000529 1
H47 H ? ? ? ? 5.3787 0.0377 bmse000529 1
H48 H ? ? ? ? 2.2647 -1.0228 bmse000529 1
H49 H ? ? ? ? 2.6718 -0.3361 bmse000529 1
H50 H ? ? ? ? 4.7950 1.6693 bmse000529 1
H51 H ? ? ? ? 3.8100 -3.1689 bmse000529 1
H52 H ? ? ? ? 9.5006 2.6175 bmse000529 1
H53 H ? ? ? ? 10.2351 2.1386 bmse000529 1
H54 H ? ? ? ? 9.7563 1.4041 bmse000529 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O1 O1 ? bmse000529 1
O2 O2 ? bmse000529 1
O3 O3 ? bmse000529 1
C4 C4 ? bmse000529 1
C5 C5 ? bmse000529 1
C6 C6 ? bmse000529 1
C7 C7 ? bmse000529 1
C8 C8 ? bmse000529 1
C9 C9 ? bmse000529 1
C10 C10 ? bmse000529 1
C11 C11 ? bmse000529 1
C12 C12 ? bmse000529 1
C13 C13 ? bmse000529 1
C14 C14 ? bmse000529 1
C15 C15 ? bmse000529 1
C16 C16 ? bmse000529 1
C17 C17 ? bmse000529 1
C18 C18 ? bmse000529 1
C19 C19 ? bmse000529 1
C20 C20 ? bmse000529 1
C21 C21 ? bmse000529 1
C22 C22 ? bmse000529 1
C23 C23 ? bmse000529 1
C24 C24 ? bmse000529 1
H25 H25 ? bmse000529 1
H26 H26 ? bmse000529 1
H27 H27 ? bmse000529 1
H28 H28 ? bmse000529 1
H29 H29 ? bmse000529 1
H30 H30 ? bmse000529 1
H31 H31 ? bmse000529 1
H32 H32 ? bmse000529 1
H33 H33 ? bmse000529 1
H34 H34 ? bmse000529 1
H35 H35 ? bmse000529 1
H36 H36 ? bmse000529 1
H37 H37 ? bmse000529 1
H38 H38 ? bmse000529 1
H39 H39 ? bmse000529 1
H40 H40 ? bmse000529 1
H41 H41 ? bmse000529 1
H42 H42 ? bmse000529 1
H43 H43 ? bmse000529 1
H44 H44 ? bmse000529 1
H45 H45 ? bmse000529 1
H46 H46 ? bmse000529 1
H47 H47 ? bmse000529 1
H48 H48 ? bmse000529 1
H49 H49 ? bmse000529 1
H50 H50 ? bmse000529 1
H51 H51 ? bmse000529 1
H52 H52 ? bmse000529 1
H53 H53 ? bmse000529 1
H54 H54 ? bmse000529 1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING C11 O1 ? bmse000529 1
2 covalent SING O1 H50 ? bmse000529 1
3 covalent DOUB O2 C20 ? bmse000529 1
4 covalent DOUB O3 C23 ? bmse000529 1
5 covalent SING C4 C5 ? bmse000529 1
6 covalent SING C4 C6 ? bmse000529 1
7 covalent SING C4 C12 ? bmse000529 1
8 covalent SING C4 H25 ? bmse000529 1
9 covalent SING C5 C9 ? bmse000529 1
10 covalent SING C5 C10 ? bmse000529 1
11 covalent SING C5 C16 ? bmse000529 1
12 covalent SING C6 C7 ? bmse000529 1
13 covalent SING C6 C13 ? bmse000529 1
14 covalent SING C6 H26 ? bmse000529 1
15 covalent SING C7 C8 ? bmse000529 1
16 covalent SING C7 C11 ? bmse000529 1
17 covalent SING C7 H27 ? bmse000529 1
18 covalent SING C8 C15 ? bmse000529 1
19 covalent SING C8 C18 ? bmse000529 1
20 covalent SING C8 C19 ? bmse000529 1
21 covalent SING C9 C11 ? bmse000529 1
22 covalent SING C9 H28 ? bmse000529 1
23 covalent SING C9 H29 ? bmse000529 1
24 covalent SING C10 C14 ? bmse000529 1
25 covalent SING C10 C20 ? bmse000529 1
26 covalent SING C10 H30 ? bmse000529 1
27 covalent SING C11 H31 ? bmse000529 1
28 covalent SING C12 C14 ? bmse000529 1
29 covalent SING C12 H32 ? bmse000529 1
30 covalent SING C12 H33 ? bmse000529 1
31 covalent SING C13 C17 ? bmse000529 1
32 covalent SING C13 H34 ? bmse000529 1
33 covalent SING C13 H35 ? bmse000529 1
34 covalent SING C14 H36 ? bmse000529 1
35 covalent SING C14 H37 ? bmse000529 1
36 covalent SING C15 C17 ? bmse000529 1
37 covalent DOUB C15 C22 ? bmse000529 1
38 covalent SING C16 H38 ? bmse000529 1
39 covalent SING C16 H39 ? bmse000529 1
40 covalent SING C16 H40 ? bmse000529 1
41 covalent SING C17 H41 ? bmse000529 1
42 covalent SING C17 H42 ? bmse000529 1
43 covalent SING C18 C21 ? bmse000529 1
44 covalent SING C18 H43 ? bmse000529 1
45 covalent SING C18 H44 ? bmse000529 1
46 covalent SING C19 H45 ? bmse000529 1
47 covalent SING C19 H46 ? bmse000529 1
48 covalent SING C19 H47 ? bmse000529 1
49 covalent SING C20 C24 ? bmse000529 1
50 covalent SING C21 C23 ? bmse000529 1
51 covalent SING C21 H48 ? bmse000529 1
52 covalent SING C21 H49 ? bmse000529 1
53 covalent SING C22 C23 ? bmse000529 1
54 covalent SING C22 H51 ? bmse000529 1
55 covalent SING C24 H52 ? bmse000529 1
56 covalent SING C24 H53 ? bmse000529 1
57 covalent SING C24 H54 ? bmse000529 1
stop_
loop_
_Chem_comp_db_link.Author_supplied
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_mol_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 85165310 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no PubChem 92730 cid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no PubChem 669640 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no PubChem 8144795 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no PubChem 12161528 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no PubChem 24895693 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no PubChem 44423530 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no PubChem 855849 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no "CAS Registry" 80-75-1 "registry number" ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no Sigma-Aldrich H5502_SIGMA ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no ChEBI CHEBI:16076 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no ChemSpider 83709 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no EINECS 201-306-9 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no ZINC ZINC03881614 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no ChemIDplus 000080751 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
no MLSMR MLS000028508 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
yes MMCD cq_02218 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1
yes MDL MFCD00003652 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 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 bmse000529 1
stop_
save_
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000529
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 11-alpha-hydroxyprogesterone "natural abundance" 1 $11-alpha-hydroxyprogesterone ? Solute Saturated ? ? 1 ? Sigma 11-alpha-hydroxyprogesterone n/a bmse000529 1
2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000529 1
3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000529 1
stop_
save_
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000529
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH n/a ? pH bmse000529 1
temperature 298 ? K bmse000529 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000529
_Software.ID 1
_Software.Name NMRPipe
_Software.Version ?
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000529 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000529 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000529
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Bruker Biospin" ? ? bmse000529 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000529 2
Processing bmse000529 2
"Data analysis" bmse000529 2
"Peak picking" bmse000529 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000529
_Software.ID 3
_Software.Name NMRDraw
_Software.Version 2.3
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000529 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"Data analysis" bmse000529 3
"Peak picking" bmse000529 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID bmse000529
_Software.ID 4
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Acorn NMR Inc." ? ? bmse000529 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"Data analysis" bmse000529 4
"Peak picking" bmse000529 4
stop_
save_
save_Bruker_DMX_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_500
_NMR_spectrometer.Entry_ID bmse000529
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000529
_Experiment_list.ID 1
_Experiment_list.Details ?
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1
2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1
3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1
4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1
5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1
6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1
7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1
8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/1H/* "Time-domain (raw spectral data)" ? bmse000529 1
1 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/1H.png "Spectral image" ? bmse000529 1
2 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000529 1
2 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000529 1
3 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/13C/* "Time-domain (raw spectral data)" ? bmse000529 1
3 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/13C.png "Spectral image" ? bmse000529 1
4 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000529 1
4 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/DEPT_90.png "Spectral image" ? bmse000529 1
5 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000529 1
5 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/DEPT_135.png "Spectral image" ? bmse000529 1
6 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000529 1
6 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000529 1
7 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000529 1
7 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000529 1
8 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000529 1
8 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/HH_COSY.png "Spectral image" ? bmse000529 1
stop_
save_
save_chem_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference
_Chem_shift_reference.Entry_ID bmse000529
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details ?
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000529 1
C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000529 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# Index Value Definition #
# #
# 1 Unique (geminal atoms and geminal methyl #
# groups with identical chemical shifts #
# are assumed to be assigned to #
# stereospecific atoms) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. Tyr HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. Lys HG and #
# HD protons or Trp HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts
_Assigned_chem_shift_list.Entry_ID bmse000529
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err ?
_Assigned_chem_shift_list.Chem_shift_13C_err ?
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 "1D 1H" 1 $sample_1 bmse000529 1
2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000529 1
3 "1D 13C" 1 $sample_1 bmse000529 1
4 "1D DEPT90" 1 $sample_1 bmse000529 1
5 "1D DEPT135" 1 $sample_1 bmse000529 1
6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000529 1
7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000529 1
8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000529 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_2 ? ? bmse000529 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C4 C 13 55.817 ? ? 1 ? ? ? C4 ? bmse000529 1
2 1 1 1 C5 C 13 44.608 ? ? 1 ? ? ? C5 ? bmse000529 1
3 1 1 1 C6 C 13 35.416 ? ? 1 ? ? ? C6 ? bmse000529 1
4 1 1 1 C7 C 13 59.426 ? ? 1 ? ? ? C7 ? bmse000529 1
5 1 1 1 C8 C 13 40.412 ? ? 1 ? ? ? C8 ? bmse000529 1
6 1 1 1 C9 C 13 50.876 ? ? 1 ? ? ? C9 ? bmse000529 1
7 1 1 1 C10 C 13 63.595 ? ? 1 ? ? ? C10 ? bmse000529 1
8 1 1 1 C11 C 13 69.294 ? ? 1 ? ? ? C11 ? bmse000529 1
9 1 1 1 C12 C 13 24.711 ? ? 1 ? ? ? C12 ? bmse000529 1
10 1 1 1 C13 C 13 34.065 ? ? 1 ? ? ? C13 ? bmse000529 1
11 1 1 1 C14 C 13 23.412 ? ? 1 ? ? ? C14 ? bmse000529 1
12 1 1 1 C15 C 13 171.479 ? ? 1 ? ? ? C15 ? bmse000529 1
13 1 1 1 C16 C 13 14.978 ? ? 1 ? ? ? C16 ? bmse000529 1
14 1 1 1 C17 C 13 32.009 ? ? 1 ? ? ? C17 ? bmse000529 1
15 1 1 1 C18 C 13 37.973 ? ? 1 ? ? ? C18 ? bmse000529 1
16 1 1 1 C19 C 13 18.773 ? ? 1 ? ? ? C19 ? bmse000529 1
17 1 1 1 C20 C 13 209.323 ? ? 1 ? ? ? C20 ? bmse000529 1
18 1 1 1 C21 C 13 34.658 ? ? 1 ? ? ? C21 ? bmse000529 1
19 1 1 1 C22 C 13 125.015 ? ? 1 ? ? ? C22 ? bmse000529 1
20 1 1 1 C23 C 13 200.734 ? ? 1 ? ? ? C23 ? bmse000529 1
21 1 1 1 C24 C 13 31.846 ? ? 1 ? ? ? C24 ? bmse000529 1
22 1 1 1 H25 H 1 1.261 ? ? 4 ? ? ? H25 ? bmse000529 1
23 1 1 1 H26 H 1 2.376 ? ? 4 ? ? ? H26 ? bmse000529 1
24 1 1 1 H27 H 1 1.139 ? ? 4 ? ? ? H27 ? bmse000529 1
25 1 1 1 H28 H 1 2.190 ? ? 4 ? ? ? H28 "ambiguity with H29" bmse000529 1
26 1 1 1 H29 H 1 1.729 ? ? 4 ? ? ? H29 "ambiguity with H28" bmse000529 1
27 1 1 1 H30 H 1 2.569 ? ? 1 ? ? ? H30 ? bmse000529 1
28 1 1 1 H31 H 1 4.040 ? ? 1 ? ? ? H31 "strong coupling" bmse000529 1
29 1 1 1 H32 H 1 1.534 ? ? 4 ? ? ? H32 "ambiguity with H33" bmse000529 1
30 1 1 1 H33 H 1 2.376 ? ? 4 ? ? ? H33 "ambiguity with H32" bmse000529 1
31 1 1 1 H34 H 1 2.190 ? ? 4 ? ? ? H34 "ambiguity with H35" bmse000529 1
32 1 1 1 H35 H 1 1.729 ? ? 4 ? ? ? H35 "ambiguity with H34" bmse000529 1
33 1 1 1 H36 H 1 1.534 ? ? 4 ? ? ? H36 "ambiguity with H37" bmse000529 1
34 1 1 1 H37 H 1 2.376 ? ? 4 ? ? ? H37 "ambiguity with H36" bmse000529 1
35 1 1 1 H38 H 1 0.703 ? ? 1 ? ? ? H38 ? bmse000529 1
36 1 1 1 H39 H 1 0.703 ? ? 1 ? ? ? H39 ? bmse000529 1
37 1 1 1 H40 H 1 0.703 ? ? 1 ? ? ? H40 ? bmse000529 1
38 1 1 1 H41 H 1 1.854 ? ? 4 ? ? ? H41 "ambiguity with H42" bmse000529 1
39 1 1 1 H42 H 1 1.139 ? ? 4 ? ? ? H42 "ambiguity with H41" bmse000529 1
40 1 1 1 H43 H 1 2.683 ? ? 2 ? ? ? H43 "ambiguity with H43" bmse000529 1
41 1 1 1 H44 H 1 2.026 ? ? 2 ? ? ? H44 "ambiguity with H42" bmse000529 1
42 1 1 1 H45 H 1 1.326 ? ? 1 ? ? ? H45 ? bmse000529 1
43 1 1 1 H46 H 1 1.326 ? ? 1 ? ? ? H46 ? bmse000529 1
44 1 1 1 H47 H 1 1.326 ? ? 1 ? ? ? H47 ? bmse000529 1
45 1 1 1 H48 H 1 2.190 ? ? 4 ? ? ? H48 "ambiguity with H49" bmse000529 1
46 1 1 1 H49 H 1 1.729 ? ? 4 ? ? ? H49 "ambiguity with H48" bmse000529 1
47 1 1 1 H50 H 1 1.534 ? ? 4 ? ? ? H50 "exchangeable proton" bmse000529 1
48 1 1 1 H51 H 1 5.739 ? ? 1 ? ? ? H51 ? bmse000529 1
49 1 1 1 H52 H 1 2.142 ? ? 1 ? ? ? H52 ? bmse000529 1
50 1 1 1 H53 H 1 2.142 ? ? 1 ? ? ? H53 ? bmse000529 1
51 1 1 1 H54 H 1 2.142 ? ? 1 ? ? ? H54 ? bmse000529 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 23 bmse000529 1
1 25 bmse000529 1
1 26 bmse000529 1
1 29 bmse000529 1
1 30 bmse000529 1
1 31 bmse000529 1
1 32 bmse000529 1
1 33 bmse000529 1
1 34 bmse000529 1
1 45 bmse000529 1
1 46 bmse000529 1
1 47 bmse000529 1
2 38 bmse000529 1
2 39 bmse000529 1
3 40 bmse000529 1
3 41 bmse000529 1
stop_
save_
save_spectral_peak_1H
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H
_Spectral_peak_list.Entry_ID bmse000529
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000529 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 ? ? bmse000529 1
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000529 1
2 ? ? bmse000529 1
3 ? ? bmse000529 1
4 ? ? bmse000529 1
5 ? ? bmse000529 1
6 ? ? bmse000529 1
7 ? ? bmse000529 1
8 ? ? bmse000529 1
9 ? ? bmse000529 1
10 ? ? bmse000529 1
11 ? ? bmse000529 1
12 ? ? bmse000529 1
13 ? ? bmse000529 1
14 ? ? bmse000529 1
15 ? ? bmse000529 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 ? integration bmse000529 1
2 1 ? integration bmse000529 1
3 1 ? integration bmse000529 1
4 1 ? integration bmse000529 1
5 5 ? integration bmse000529 1
6 1 ? integration bmse000529 1
7 3 ? integration bmse000529 1
8 1 ? integration bmse000529 1
9 1 ? integration bmse000529 1
10 2 ? integration bmse000529 1
11 3 ? integration bmse000529 1
12 3 ? integration bmse000529 1
13 2 ? integration bmse000529 1
14 2 ? integration bmse000529 1
15 3 ? integration bmse000529 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 5.737 ? s bmse000529 1
2 1 4.038 ? hpt bmse000529 1
3 1 2.681 ? m bmse000529 1
4 1 2.567 ? t bmse000529 1
5 1 2.374 ? m bmse000529 1
6 1 2.188 ? q bmse000529 1
7 1 2.140 ? s bmse000529 1
8 1 2.024 ? m bmse000529 1
9 1 1.852 ? m bmse000529 1
10 1 1.727 ? m bmse000529 1
11 1 1.532 ? m bmse000529 1
12 1 1.324 ? s bmse000529 1
13 1 1.259 ? m bmse000529 1
14 1 1.137 ? m bmse000529 1
15 1 0.701 ? s bmse000529 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 5.737 ? ? ? 1 1 1 H51 ? bmse000529 1
2 1 ? ? 4.038 ? ? ? 1 1 1 H31 ? bmse000529 1
3 1 ? ? 2.681 ? ? ? 1 1 1 H43 ? bmse000529 1
3 1 ? ? 2.681 ? ? ? 1 1 1 H44 ? bmse000529 1
4 1 ? ? 2.567 ? ? ? 1 1 1 H30 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H26 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H28 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H29 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H32 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H33 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H34 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H35 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H36 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H37 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H48 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H49 ? bmse000529 1
5 1 ? ? 2.374 ? ? ? 1 1 1 H50 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H26 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H28 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H29 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H32 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H33 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H34 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H35 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H36 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H37 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H48 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H49 ? bmse000529 1
6 1 ? ? 2.188 ? ? ? 1 1 1 H50 ? bmse000529 1
7 1 ? ? 2.140 ? ? ? 1 1 1 H52 ? bmse000529 1
7 1 ? ? 2.140 ? ? ? 1 1 1 H53 ? bmse000529 1
7 1 ? ? 2.140 ? ? ? 1 1 1 H54 ? bmse000529 1
8 1 ? ? 2.024 ? ? ? 1 1 1 H43 ? bmse000529 1
8 1 ? ? 2.024 ? ? ? 1 1 1 H44 ? bmse000529 1
9 1 ? ? 1.852 ? ? ? 1 1 1 H41 ? bmse000529 1
9 1 ? ? 1.852 ? ? ? 1 1 1 H42 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H26 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H28 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H29 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H32 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H33 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H34 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H35 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H36 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H37 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H48 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H49 ? bmse000529 1
10 1 ? ? 1.727 ? ? ? 1 1 1 H50 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H26 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H28 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H29 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H32 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H33 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H34 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H35 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H36 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H37 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H48 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H49 ? bmse000529 1
11 1 ? ? 1.532 ? ? ? 1 1 1 H50 ? bmse000529 1
12 1 ? ? 1.324 ? ? ? 1 1 1 H45 ? bmse000529 1
12 1 ? ? 1.324 ? ? ? 1 1 1 H46 ? bmse000529 1
12 1 ? ? 1.324 ? ? ? 1 1 1 H47 ? bmse000529 1
13 1 ? ? 1.259 ? ? ? 1 1 1 H32 ? bmse000529 1
13 1 ? ? 1.259 ? ? ? 1 1 1 H33 ? bmse000529 1
13 1 ? ? 1.259 ? ? ? 1 1 1 H25 ? bmse000529 1
14 1 ? ? 1.137 ? ? ? 1 1 1 H41 ? bmse000529 1
14 1 ? ? 1.137 ? ? ? 1 1 1 H42 ? bmse000529 1
14 1 ? ? 1.137 ? ? ? 1 1 1 H27 ? bmse000529 1
15 1 ? ? 0.701 ? ? ? 1 1 1 H38 ? bmse000529 1
15 1 ? ? 0.701 ? ? ? 1 1 1 H39 ? bmse000529 1
15 1 ? ? 0.701 ? ? ? 1 1 1 H40 ? bmse000529 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000529 1
2 ? ? bmse000529 1
3 ? ? bmse000529 1
4 ? ? bmse000529 1
5 ? ? bmse000529 1
6 ? ? bmse000529 1
7 ? ? bmse000529 1
8 ? ? bmse000529 1
9 ? ? bmse000529 1
10 ? ? bmse000529 1
11 ? ? bmse000529 1
12 ? ? bmse000529 1
13 ? ? bmse000529 1
14 ? ? bmse000529 1
15 ? ? bmse000529 1
16 ? ? bmse000529 1
17 ? ? bmse000529 1
18 ? ? bmse000529 1
19 ? ? bmse000529 1
20 ? ? bmse000529 1
21 ? ? bmse000529 1
22 ? ? bmse000529 1
23 ? ? bmse000529 1
24 ? ? bmse000529 1
25 ? ? bmse000529 1
26 ? ? bmse000529 1
27 ? ? bmse000529 1
28 ? ? bmse000529 1
29 ? ? bmse000529 1
30 ? ? bmse000529 1
31 ? ? bmse000529 1
32 ? ? bmse000529 1
33 ? ? bmse000529 1
34 ? ? bmse000529 1
35 ? ? bmse000529 1
36 ? ? bmse000529 1
37 ? ? bmse000529 1
38 ? ? bmse000529 1
39 ? ? bmse000529 1
40 ? ? bmse000529 1
41 ? ? bmse000529 1
42 ? ? bmse000529 1
43 ? ? bmse000529 1
44 ? ? bmse000529 1
45 ? ? bmse000529 1
46 ? ? bmse000529 1
47 ? ? bmse000529 1
48 ? ? bmse000529 1
49 ? ? bmse000529 1
50 ? ? bmse000529 1
51 ? ? bmse000529 1
52 ? ? bmse000529 1
53 ? ? bmse000529 1
54 ? ? bmse000529 1
55 ? ? bmse000529 1
56 ? ? bmse000529 1
57 ? ? bmse000529 1
58 ? ? bmse000529 1
59 ? ? bmse000529 1
60 ? ? bmse000529 1
61 ? ? bmse000529 1
62 ? ? bmse000529 1
63 ? ? bmse000529 1
64 ? ? bmse000529 1
65 ? ? bmse000529 1
66 ? ? bmse000529 1
67 ? ? bmse000529 1
68 ? ? bmse000529 1
69 ? ? bmse000529 1
70 ? ? bmse000529 1
71 ? ? bmse000529 1
72 ? ? bmse000529 1
73 ? ? bmse000529 1
74 ? ? bmse000529 1
75 ? ? bmse000529 1
76 ? ? bmse000529 1
77 ? ? bmse000529 1
78 ? ? bmse000529 1
79 ? ? bmse000529 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 19.031 ? Height bmse000529 1
2 1.800 ? Height bmse000529 1
3 3.264 ? Height bmse000529 1
4 5.192 ? Height bmse000529 1
5 6.014 ? Height bmse000529 1
6 5.269 ? Height bmse000529 1
7 3.434 ? Height bmse000529 1
8 1.961 ? Height bmse000529 1
9 4.339 ? Height bmse000529 1
10 8.368 ? Height bmse000529 1
11 5.352 ? Height bmse000529 1
12 5.309 ? Height bmse000529 1
13 9.115 ? Height bmse000529 1
14 5.177 ? Height bmse000529 1
15 5.222 ? Height bmse000529 1
16 11.036 ? Height bmse000529 1
17 6.679 ? Height bmse000529 1
18 3.364 ? Height bmse000529 1
19 3.354 ? Height bmse000529 1
20 4.791 ? Height bmse000529 1
21 7.441 ? Height bmse000529 1
22 6.053 ? Height bmse000529 1
23 8.768 ? Height bmse000529 1
24 7.851 ? Height bmse000529 1
25 6.659 ? Height bmse000529 1
26 6.834 ? Height bmse000529 1
27 13.546 ? Height bmse000529 1
28 15.060 ? Height bmse000529 1
29 20.211 ? Height bmse000529 1
30 14.962 ? Height bmse000529 1
31 15.253 ? Height bmse000529 1
32 10.744 ? Height bmse000529 1
33 5.064 ? Height bmse000529 1
34 6.167 ? Height bmse000529 1
35 4.273 ? Height bmse000529 1
36 7.106 ? Height bmse000529 1
37 7.571 ? Height bmse000529 1
38 99.516 ? Height bmse000529 1
39 4.642 ? Height bmse000529 1
40 4.827 ? Height bmse000529 1
41 8.275 ? Height bmse000529 1
42 7.898 ? Height bmse000529 1
43 4.203 ? Height bmse000529 1
44 3.637 ? Height bmse000529 1
45 5.561 ? Height bmse000529 1
46 5.964 ? Height bmse000529 1
47 5.713 ? Height bmse000529 1
48 6.839 ? Height bmse000529 1
49 7.531 ? Height bmse000529 1
50 7.957 ? Height bmse000529 1
51 8.871 ? Height bmse000529 1
52 4.480 ? Height bmse000529 1
53 5.481 ? Height bmse000529 1
54 14.869 ? Height bmse000529 1
55 11.451 ? Height bmse000529 1
56 8.802 ? Height bmse000529 1
57 7.337 ? Height bmse000529 1
58 19.159 ? Height bmse000529 1
59 15.448 ? Height bmse000529 1
60 17.730 ? Height bmse000529 1
61 7.837 ? Height bmse000529 1
62 100.234 ? Height bmse000529 1
63 8.916 ? Height bmse000529 1
64 8.175 ? Height bmse000529 1
65 10.915 ? Height bmse000529 1
66 10.647 ? Height bmse000529 1
67 10.089 ? Height bmse000529 1
68 6.149 ? Height bmse000529 1
69 5.402 ? Height bmse000529 1
70 8.403 ? Height bmse000529 1
71 14.607 ? Height bmse000529 1
72 9.545 ? Height bmse000529 1
73 6.034 ? Height bmse000529 1
74 6.022 ? Height bmse000529 1
75 5.656 ? Height bmse000529 1
76 5.332 ? Height bmse000529 1
77 2.347 ? Height bmse000529 1
78 2.149 ? Height bmse000529 1
79 95.729 ? Height bmse000529 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 5.738 ? bmse000529 1
2 1 4.070 ? bmse000529 1
3 1 4.058 ? bmse000529 1
4 1 4.049 ? bmse000529 1
5 1 4.038 ? bmse000529 1
6 1 4.028 ? bmse000529 1
7 1 4.018 ? bmse000529 1
8 1 4.007 ? bmse000529 1
9 1 2.704 ? bmse000529 1
10 1 2.695 ? bmse000529 1
11 1 2.685 ? bmse000529 1
12 1 2.676 ? bmse000529 1
13 1 2.666 ? bmse000529 1
14 1 2.658 ? bmse000529 1
15 1 2.585 ? bmse000529 1
16 1 2.567 ? bmse000529 1
17 1 2.549 ? bmse000529 1
18 1 2.481 ? bmse000529 1
19 1 2.472 ? bmse000529 1
20 1 2.453 ? bmse000529 1
21 1 2.447 ? bmse000529 1
22 1 2.438 ? bmse000529 1
23 1 2.419 ? bmse000529 1
24 1 2.410 ? bmse000529 1
25 1 2.394 ? bmse000529 1
26 1 2.386 ? bmse000529 1
27 1 2.367 ? bmse000529 1
28 1 2.357 ? bmse000529 1
29 1 2.343 ? bmse000529 1
30 1 2.334 ? bmse000529 1
31 1 2.308 ? bmse000529 1
32 1 2.301 ? bmse000529 1
33 1 2.284 ? bmse000529 1
34 1 2.278 ? bmse000529 1
35 1 2.271 ? bmse000529 1
36 1 2.199 ? bmse000529 1
37 1 2.180 ? bmse000529 1
38 1 2.140 ? bmse000529 1
39 1 2.058 ? bmse000529 1
40 1 2.049 ? bmse000529 1
41 1 2.030 ? bmse000529 1
42 1 2.021 ? bmse000529 1
43 1 2.002 ? bmse000529 1
44 1 1.994 ? bmse000529 1
45 1 1.872 ? bmse000529 1
46 1 1.867 ? bmse000529 1
47 1 1.862 ? bmse000529 1
48 1 1.846 ? bmse000529 1
49 1 1.842 ? bmse000529 1
50 1 1.836 ? bmse000529 1
51 1 1.831 ? bmse000529 1
52 1 1.756 ? bmse000529 1
53 1 1.744 ? bmse000529 1
54 1 1.727 ? bmse000529 1
55 1 1.718 ? bmse000529 1
56 1 1.712 ? bmse000529 1
57 1 1.552 ? bmse000529 1
58 1 1.541 ? bmse000529 1
59 1 1.529 ? bmse000529 1
60 1 1.521 ? bmse000529 1
61 1 1.498 ? bmse000529 1
62 1 1.324 ? bmse000529 1
63 1 1.301 ? bmse000529 1
64 1 1.290 ? bmse000529 1
65 1 1.280 ? bmse000529 1
66 1 1.273 ? bmse000529 1
67 1 1.269 ? bmse000529 1
68 1 1.256 ? bmse000529 1
69 1 1.246 ? bmse000529 1
70 1 1.178 ? bmse000529 1
71 1 1.157 ? bmse000529 1
72 1 1.137 ? bmse000529 1
73 1 1.116 ? bmse000529 1
74 1 1.110 ? bmse000529 1
75 1 1.091 ? bmse000529 1
76 1 1.084 ? bmse000529 1
77 1 1.065 ? bmse000529 1
78 1 1.057 ? bmse000529 1
79 1 0.701 ? bmse000529 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 bmse000529
_Spectral_peak_list.ID 2
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000529 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 ? ? bmse000529 2
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000529 2
2 ? ? bmse000529 2
3 ? ? bmse000529 2
4 ? ? bmse000529 2
5 ? ? bmse000529 2
6 ? ? bmse000529 2
7 ? ? bmse000529 2
8 ? ? bmse000529 2
9 ? ? bmse000529 2
10 ? ? bmse000529 2
11 ? ? bmse000529 2
12 ? ? bmse000529 2
13 ? ? bmse000529 2
14 ? ? bmse000529 2
15 ? ? bmse000529 2
16 ? ? bmse000529 2
17 ? ? bmse000529 2
18 ? ? bmse000529 2
19 ? ? bmse000529 2
20 ? ? bmse000529 2
21 ? ? bmse000529 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 208.862 ? s bmse000529 2
2 1 200.270 ? s bmse000529 2
3 1 171.015 ? s bmse000529 2
4 1 124.543 ? s bmse000529 2
5 1 68.816 ? s bmse000529 2
6 1 63.115 ? s bmse000529 2
7 1 58.947 ? s bmse000529 2
8 1 55.338 ? s bmse000529 2
9 1 50.395 ? s bmse000529 2
10 1 44.128 ? s bmse000529 2
11 1 39.934 ? s bmse000529 2
12 1 37.491 ? s bmse000529 2
13 1 34.933 ? s bmse000529 2
14 1 34.175 ? s bmse000529 2
15 1 33.579 ? s bmse000529 2
16 1 31.526 ? s bmse000529 2
17 1 31.366 ? s bmse000529 2
18 1 24.227 ? s bmse000529 2
19 1 22.932 ? s bmse000529 2
20 1 18.289 ? s bmse000529 2
21 1 14.493 ? s bmse000529 2
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_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 ? ? 208.862 ? ? ? 1 1 1 C20 ? bmse000529 2
2 1 ? ? 200.270 ? ? ? 1 1 1 C23 ? bmse000529 2
3 1 ? ? 171.015 ? ? ? 1 1 1 C15 ? bmse000529 2
4 1 ? ? 124.543 ? ? ? 1 1 1 C22 ? bmse000529 2
5 1 ? ? 68.816 ? ? ? 1 1 1 C11 ? bmse000529 2
6 1 ? ? 63.115 ? ? ? 1 1 1 C10 ? bmse000529 2
7 1 ? ? 58.947 ? ? ? 1 1 1 C7 ? bmse000529 2
8 1 ? ? 55.338 ? ? ? 1 1 1 C4 ? bmse000529 2
9 1 ? ? 50.395 ? ? ? 1 1 1 C9 ? bmse000529 2
10 1 ? ? 44.128 ? ? ? 1 1 1 C5 ? bmse000529 2
11 1 ? ? 39.934 ? ? ? 1 1 1 C8 ? bmse000529 2
12 1 ? ? 37.491 ? ? ? 1 1 1 C18 ? bmse000529 2
13 1 ? ? 34.933 ? ? ? 1 1 1 C6 ? bmse000529 2
14 1 ? ? 34.175 ? ? ? 1 1 1 C21 ? bmse000529 2
15 1 ? ? 33.579 ? ? ? 1 1 1 C13 ? bmse000529 2
16 1 ? ? 31.526 ? ? ? 1 1 1 C17 ? bmse000529 2
17 1 ? ? 31.366 ? ? ? 1 1 1 C24 ? bmse000529 2
18 1 ? ? 24.227 ? ? ? 1 1 1 C12 ? bmse000529 2
19 1 ? ? 22.932 ? ? ? 1 1 1 C14 ? bmse000529 2
20 1 ? ? 18.289 ? ? ? 1 1 1 C19 ? bmse000529 2
21 1 ? ? 14.493 ? ? ? 1 1 1 C16 ? bmse000529 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000529 2
2 ? ? bmse000529 2
3 ? ? bmse000529 2
4 ? ? bmse000529 2
5 ? ? bmse000529 2
6 ? ? bmse000529 2
7 ? ? bmse000529 2
8 ? ? bmse000529 2
9 ? ? bmse000529 2
10 ? ? bmse000529 2
11 ? ? bmse000529 2
12 ? ? bmse000529 2
13 ? ? bmse000529 2
14 ? ? bmse000529 2
15 ? ? bmse000529 2
16 ? ? bmse000529 2
17 ? ? bmse000529 2
18 ? ? bmse000529 2
19 ? ? bmse000529 2
20 ? ? bmse000529 2
21 ? ? bmse000529 2
22 ? ? bmse000529 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 38.525 ? Height bmse000529 2
2 45.781 ? Height bmse000529 2
3 40.384 ? Height bmse000529 2
4 90.982 ? Height bmse000529 2
5 84.751 ? Height bmse000529 2
6 72.560 ? Height bmse000529 2
7 87.420 ? Height bmse000529 2
8 94.246 ? Height bmse000529 2
9 60.760 ? Height bmse000529 2
10 42.716 ? Height bmse000529 2
11 57.408 ? Height bmse000529 2
12 55.206 ? Height bmse000529 2
13 68.650 ? Height bmse000529 2
14 61.507 ? Height bmse000529 2
15 54.025 ? Height bmse000529 2
16 67.978 ? Height bmse000529 2
17 28.577 ? Height bmse000529 2
18 71.805 ? Height bmse000529 2
19 53.597 ? Height bmse000529 2
20 91.477 ? Height bmse000529 2
21 51.231 ? Height bmse000529 2
22 51.559 ? Height bmse000529 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 208.864 ? bmse000529 2
2 1 200.281 ? bmse000529 2
3 1 171.017 ? bmse000529 2
4 1 124.559 ? bmse000529 2
5 1 68.838 ? bmse000529 2
6 1 63.131 ? bmse000529 2
7 1 58.966 ? bmse000529 2
8 1 55.358 ? bmse000529 2
9 1 50.408 ? bmse000529 2
10 1 44.140 ? bmse000529 2
11 1 39.951 ? bmse000529 2
12 1 37.513 ? bmse000529 2
13 1 34.957 ? bmse000529 2
14 1 34.198 ? bmse000529 2
15 1 33.597 ? bmse000529 2
16 1 31.550 ? bmse000529 2
17 1 31.376 ? bmse000529 2
18 1 24.253 ? bmse000529 2
19 1 22.944 ? bmse000529 2
20 1 18.315 ? bmse000529 2
21 1 14.521 ? bmse000529 2
22 1 14.507 ? bmse000529 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 bmse000529
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000529 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 ? ? bmse000529 3
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000529 3
2 ? ? bmse000529 3
3 ? ? bmse000529 3
4 ? ? bmse000529 3
5 ? ? bmse000529 3
6 ? ? bmse000529 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 124.544 ? s bmse000529 3
2 1 68.820 ? s bmse000529 3
3 1 63.121 ? s bmse000529 3
4 1 58.946 ? s bmse000529 3
5 1 55.341 ? s bmse000529 3
6 1 34.939 ? s bmse000529 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_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 ? ? 124.544 ? ? ? 1 1 1 C22 ? bmse000529 3
2 1 ? ? 68.820 ? ? ? 1 1 1 C11 ? bmse000529 3
3 1 ? ? 63.121 ? ? ? 1 1 1 C10 ? bmse000529 3
4 1 ? ? 58.946 ? ? ? 1 1 1 C7 ? bmse000529 3
5 1 ? ? 55.341 ? ? ? 1 1 1 C4 ? bmse000529 3
6 1 ? ? 34.939 ? ? ? 1 1 1 C6 ? bmse000529 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 bmse000529
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000529 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 ? ? bmse000529 4
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000529 4
2 ? ? bmse000529 4
3 ? ? bmse000529 4
4 ? ? bmse000529 4
5 ? ? bmse000529 4
6 ? ? bmse000529 4
7 ? ? bmse000529 4
8 ? ? bmse000529 4
9 ? ? bmse000529 4
10 ? ? bmse000529 4
11 ? ? bmse000529 4
12 ? ? bmse000529 4
13 ? ? bmse000529 4
14 ? ? bmse000529 4
15 ? ? bmse000529 4
16 ? ? bmse000529 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 124.543 ? positive ? s bmse000529 4
2 1 68.819 ? positive ? s bmse000529 4
3 1 63.120 ? positive ? s bmse000529 4
4 1 58.945 ? positive ? s bmse000529 4
5 1 55.340 ? positive ? s bmse000529 4
6 1 50.399 ? negative ? s bmse000529 4
7 1 37.496 ? negative ? s bmse000529 4
8 1 34.938 ? positive ? s bmse000529 4
9 1 34.179 ? negative ? s bmse000529 4
10 1 33.589 ? negative ? s bmse000529 4
11 1 31.530 ? negative ? s bmse000529 4
12 1 31.368 ? positive ? s bmse000529 4
13 1 24.228 ? negative ? s bmse000529 4
14 1 22.928 ? negative ? s bmse000529 4
15 1 18.290 ? positive ? s bmse000529 4
16 1 14.494 ? positive ? s bmse000529 4
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_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 ? ? 124.543 ? ? ? 1 1 1 C22 ? bmse000529 4
2 1 ? ? 68.819 ? ? ? 1 1 1 C11 ? bmse000529 4
3 1 ? ? 63.120 ? ? ? 1 1 1 C10 ? bmse000529 4
4 1 ? ? 58.945 ? ? ? 1 1 1 C7 ? bmse000529 4
5 1 ? ? 55.340 ? ? ? 1 1 1 C4 ? bmse000529 4
6 1 ? ? 50.399 ? ? ? 1 1 1 C9 ? bmse000529 4
7 1 ? ? 37.496 ? ? ? 1 1 1 C18 ? bmse000529 4
8 1 ? ? 34.938 ? ? ? 1 1 1 C6 ? bmse000529 4
9 1 ? ? 34.179 ? ? ? 1 1 1 C21 ? bmse000529 4
10 1 ? ? 33.589 ? ? ? 1 1 1 C13 ? bmse000529 4
11 1 ? ? 31.530 ? ? ? 1 1 1 C17 ? bmse000529 4
12 1 ? ? 31.368 ? ? ? 1 1 1 C24 ? bmse000529 4
13 1 ? ? 24.228 ? ? ? 1 1 1 C12 ? bmse000529 4
14 1 ? ? 22.928 ? ? ? 1 1 1 C14 ? bmse000529 4
15 1 ? ? 18.290 ? ? ? 1 1 1 C19 ? bmse000529 4
16 1 ? ? 14.494 ? ? ? 1 1 1 C16 ? bmse000529 4
stop_
save_
save_spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Entry_ID bmse000529
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 6
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 4699.24812030075 ? ? bmse000529 5
2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000529 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000529 5
3 $software_3 ? ? bmse000529 5
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000529 5
2 ? ? bmse000529 5
3 ? ? bmse000529 5
4 ? ? bmse000529 5
5 ? ? bmse000529 5
6 ? ? bmse000529 5
7 ? ? bmse000529 5
8 ? ? bmse000529 5
9 ? ? bmse000529 5
10 ? ? bmse000529 5
11 ? ? bmse000529 5
12 ? ? bmse000529 5
13 ? ? bmse000529 5
14 ? ? bmse000529 5
15 ? ? bmse000529 5
16 ? ? bmse000529 5
17 ? ? bmse000529 5
18 ? ? bmse000529 5
19 ? ? bmse000529 5
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 5.739 ? ? bmse000529 5
1 2 124.913 ? ? bmse000529 5
2 1 4.038 ? ? bmse000529 5
2 2 69.287 ? ? bmse000529 5
3 1 2.567 ? ? bmse000529 5
3 2 63.353 ? ? bmse000529 5
4 1 1.157 ? ? bmse000529 5
4 2 59.378 ? ? bmse000529 5
5 1 1.290 ? ? bmse000529 5
5 2 55.402 ? ? bmse000529 5
6 1 2.358 ? ? bmse000529 5
6 2 50.745 ? ? bmse000529 5
7 1 2.681 ? ? bmse000529 5
7 2 37.712 ? ? bmse000529 5
8 1 2.025 ? ? bmse000529 5
8 2 37.712 ? ? bmse000529 5
9 1 1.548 ? ? bmse000529 5
9 2 35.567 ? ? bmse000529 5
10 1 2.378 ? ? bmse000529 5
10 2 34.220 ? ? bmse000529 5
11 1 1.855 ? ? bmse000529 5
11 2 31.847 ? ? bmse000529 5
12 1 1.098 ? ? bmse000529 5
12 2 31.847 ? ? bmse000529 5
13 1 2.142 ? ? bmse000529 5
13 2 31.596 ? ? bmse000529 5
14 1 1.277 ? ? bmse000529 5
14 2 24.464 ? ? bmse000529 5
15 1 1.720 ? ? bmse000529 5
15 2 24.464 ? ? bmse000529 5
16 1 2.195 ? ? bmse000529 5
16 2 23.337 ? ? bmse000529 5
17 1 1.731 ? ? bmse000529 5
17 2 23.337 ? ? bmse000529 5
18 1 1.329 ? ? bmse000529 5
18 2 18.620 ? ? bmse000529 5
19 1 0.705 ? ? bmse000529 5
19 2 15.030 ? ? bmse000529 5
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 5.739 ? ? ? 1 1 1 H51 ? bmse000529 5
1 2 ? ? 124.913 ? ? ? 1 1 1 C22 ? bmse000529 5
2 1 ? ? 4.038 ? ? ? 1 1 1 H31 ? bmse000529 5
2 2 ? ? 69.287 ? ? ? 1 1 1 C11 "Long range coupling with peak(s) to c7, 9" bmse000529 5
3 1 ? ? 2.567 ? ? ? 1 1 1 H30 ? bmse000529 5
3 2 ? ? 63.353 ? ? ? 1 1 1 C10 ? bmse000529 5
4 1 ? ? 1.157 ? ? ? 1 1 1 H27 ? bmse000529 5
4 2 ? ? 59.378 ? ? ? 1 1 1 C7 "Long range coupling with peak(s) to c 6" bmse000529 5
5 1 ? ? 1.290 ? ? ? 1 1 1 H25 ? bmse000529 5
5 2 ? ? 55.402 ? ? ? 1 1 1 C4 "Long range coupling with peak(s) to c 6" bmse000529 5
6 1 ? ? 2.358 ? ? ? 1 1 1 H28 ? bmse000529 5
6 1 ? ? 2.358 ? ? ? 1 1 1 H29 ? bmse000529 5
6 2 ? ? 50.745 ? ? ? 1 1 1 C9 ? bmse000529 5
7 1 ? ? 2.681 ? ? ? 1 1 1 H43 ? bmse000529 5
7 1 ? ? 2.681 ? ? ? 1 1 1 H44 ? bmse000529 5
7 2 ? ? 37.712 ? ? ? 1 1 1 C18 ? bmse000529 5
8 1 ? ? 2.025 ? ? ? 1 1 1 H43 ? bmse000529 5
8 1 ? ? 2.025 ? ? ? 1 1 1 H44 ? bmse000529 5
8 2 ? ? 37.712 ? ? ? 1 1 1 C18 ? bmse000529 5
9 1 ? ? 1.548 ? ? ? 1 1 1 H26 ? bmse000529 5
9 2 ? ? 35.567 ? ? ? 1 1 1 C6 ? bmse000529 5
10 1 ? ? 2.378 ? ? ? 1 1 1 H34 ? bmse000529 5
10 1 ? ? 2.378 ? ? ? 1 1 1 H35 ? bmse000529 5
10 1 ? ? 2.378 ? ? ? 1 1 1 H48 ? bmse000529 5
10 1 ? ? 2.378 ? ? ? 1 1 1 H49 ? bmse000529 5
10 2 ? ? 34.220 ? ? ? 1 1 1 C13 "broad peak" bmse000529 5
10 2 ? ? 34.220 ? ? ? 1 1 1 C21 "broad peak" bmse000529 5
11 1 ? ? 1.855 ? ? ? 1 1 1 H41 ? bmse000529 5
11 1 ? ? 1.855 ? ? ? 1 1 1 H42 ? bmse000529 5
11 2 ? ? 31.847 ? ? ? 1 1 1 C17 ? bmse000529 5
12 1 ? ? 1.098 ? ? ? 1 1 1 H41 ? bmse000529 5
12 1 ? ? 1.098 ? ? ? 1 1 1 H42 ? bmse000529 5
12 2 ? ? 31.847 ? ? ? 1 1 1 C17 ? bmse000529 5
13 1 ? ? 2.142 ? ? ? 1 1 1 H52 ? bmse000529 5
13 1 ? ? 2.142 ? ? ? 1 1 1 H53 ? bmse000529 5
13 1 ? ? 2.142 ? ? ? 1 1 1 H54 ? bmse000529 5
13 2 ? ? 31.596 ? ? ? 1 1 1 C24 ? bmse000529 5
14 1 ? ? 1.277 ? ? ? 1 1 1 H32 ? bmse000529 5
14 1 ? ? 1.277 ? ? ? 1 1 1 H33 ? bmse000529 5
14 2 ? ? 24.464 ? ? ? 1 1 1 C12 ? bmse000529 5
15 1 ? ? 1.720 ? ? ? 1 1 1 H32 ? bmse000529 5
15 1 ? ? 1.720 ? ? ? 1 1 1 H33 ? bmse000529 5
15 2 ? ? 24.464 ? ? ? 1 1 1 C12 ? bmse000529 5
16 1 ? ? 2.195 ? ? ? 1 1 1 H36 "Long range coupling with peak(s) to c 10, 12" bmse000529 5
16 1 ? ? 2.195 ? ? ? 1 1 1 H37 "Long range coupling with peak(s) to c 10, 12" bmse000529 5
16 2 ? ? 23.337 ? ? ? 1 1 1 C14 ? bmse000529 5
17 1 ? ? 1.731 ? ? ? 1 1 1 H36 ? bmse000529 5
17 1 ? ? 1.731 ? ? ? 1 1 1 H37 ? bmse000529 5
17 2 ? ? 23.337 ? ? ? 1 1 1 C14 ? bmse000529 5
18 1 ? ? 1.329 ? ? ? 1 1 1 H45 ? bmse000529 5
18 1 ? ? 1.329 ? ? ? 1 1 1 H46 ? bmse000529 5
18 1 ? ? 1.329 ? ? ? 1 1 1 H47 ? bmse000529 5
18 2 ? ? 18.620 ? ? ? 1 1 1 C19 ? bmse000529 5
19 1 ? ? 0.705 ? ? ? 1 1 1 H38 ? bmse000529 5
19 1 ? ? 0.705 ? ? ? 1 1 1 H39 ? bmse000529 5
19 1 ? ? 0.705 ? ? ? 1 1 1 H40 ? bmse000529 5
19 2 ? ? 15.030 ? ? ? 1 1 1 C16 ? bmse000529 5
stop_
save_