data_bmse000012
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000012
_Entry.Title D_fructose_6_phosphate
_Entry.Version_type update
_Entry.Submission_date 2006-02-23
_Entry.Accession_date 2006-02-23
_Entry.Last_release_date 2013-03-26
_Entry.Original_release_date 2006-02-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.31
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000012
_Entry.BMRB_internal_directory_name D_fructose_6_phosphate
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre F. ? bmse000012
2 Mark Anderson M. E. bmse000012
3 John Markley J. L. bmse000012
4 Melanie Ulrich M. ? bmse000012
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 bmse000012
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000012
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 32 bmse000012
'1H chemical shifts' 15 bmse000012
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000012
2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000012
3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000012
4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000012
5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000012
6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000012
7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000012
8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000012
9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000012
10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000012
11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000012
12 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000012
13 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000012
14 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000012
15 2011-07-21 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000012
16 2011-07-21 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000012
17 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000012
18 2011-09-14 2006-02-23 update BMRB 'Removed previous peak lists' bmse000012
19 2011-09-14 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000012
20 2011-10-13 2006-02-23 update Author 'removed previous spectral peaks' bmse000012
21 2011-10-13 2006-02-23 update Author 'Assignments by na ?' bmse000012
22 2011-12-07 2006-02-23 update Author 'removed previous assignments, previous spectral peaks' bmse000012
23 2011-12-07 2006-02-23 update Author 'Assignments by na ?' bmse000012
24 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from D-fructose-6-phosphate for database consistency' bmse000012
25 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000012
26 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000012
27 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000012
28 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000012
29 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000012
30 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164865 to database loop' bmse000012
31 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000012
32 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000012
33 2013-02-27 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000012
34 2013-02-27 2006-02-23 update BMRB 'Adding transitions for alternative pH' bmse000012
35 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000012
36 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000012
37 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000012
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000012
_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. bmse000012 1
2 T. Barrett T. ? bmse000012 1
3 D. Benson D. A. bmse000012 1
4 S. Bryant S. H. bmse000012 1
5 K. Canese K. ? bmse000012 1
6 V. Chetvenin V. ? bmse000012 1
7 D. Church D. M. bmse000012 1
8 M. DiCuccio M. ? bmse000012 1
9 R. Edgar R. ? bmse000012 1
10 S. Federhen S. ? bmse000012 1
11 L. Geer L. Y. bmse000012 1
12 W. Helmberg W. ? bmse000012 1
13 Y. Kapustin Y. ? bmse000012 1
14 D. Kenton D. L. bmse000012 1
15 O. Khovayko O. ? bmse000012 1
16 D. Lipman D. J. bmse000012 1
17 T. Madden T. L. bmse000012 1
18 D. Maglott D. R. bmse000012 1
19 J. Ostell J. ? bmse000012 1
20 K. Pruitt K. D. bmse000012 1
21 G. Schuler G. D. bmse000012 1
22 L. Schriml L. M. bmse000012 1
23 E. Sequeira E. ? bmse000012 1
24 S. Sherry S. T. bmse000012 1
25 K. Sirotkin K. ? bmse000012 1
26 A. Souvorov A. ? bmse000012 1
27 G. Starchenko G. ? bmse000012 1
28 T. Suzek T. O. bmse000012 1
29 R. Tatusov R. ? bmse000012 1
30 T. Tatusova T. A. bmse000012 1
31 L. Bagner L. ? bmse000012 1
32 E. Yaschenko E. ? bmse000012 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000012
_Assembly.ID 1
_Assembly.Name D-Fructose-6-phosphate
_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 D_fructose_6_phosphate 1 $D_fructose_6_phosphate yes native no no bmse000012 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_D_fructose_6_phosphate
_Entity.Sf_category entity
_Entity.Sf_framecode D_fructose_6_phosphate
_Entity.Entry_ID bmse000012
_Entity.ID 1
_Entity.Name D-fructose-6-phosphate
_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 bmse000012 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 bmse000012
_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 $D_fructose_6_phosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000012 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 bmse000012
_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 $D_fructose_6_phosphate 'chemical synthesis' bmse000012 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 bmse000012
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name D-Fructose-6-phosphate
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H13 O9 P'
_Chem_comp.Formula_weight 260.1357810000
_Chem_comp.Formula_mono_iso_wt_nat 260.029718526
_Chem_comp.Formula_mono_iso_wt_13C 266.049847553
_Chem_comp.Formula_mono_iso_wt_15N 260.029718526
_Chem_comp.Formula_mono_iso_wt_13C_15N 266.049847553
_Chem_comp.Image_file_name bmse000012.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000012.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
'D-Fructose 6-phosphate' synonym bmse000012 1
'Neuberg ester' synonym bmse000012 1
'D-Fructose 6-phosphoric acid' synonym bmse000012 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/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1
;
INCHI na na bmse000012 1
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 INCHI ALATIS 3.003 bmse000012 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
'[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid' IUPAC bmse000012 1
'[(2R,3R,4S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000012 1
'[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000012 1
'[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000012 1
'[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid' IUPAC_SYSTEMATIC bmse000012 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O bmse000012 1
canonical C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O bmse000012 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
C3 C 4.7208 -0.2959 1 bmse000012 1
O15 O 5.0298 0.6552 2 bmse000012 1
C4 C 3.7208 -0.2959 3 bmse000012 1
C1 C 5.3086 -1.1049 4 bmse000012 1
C6 C 4.2208 1.2430 5 bmse000012 1
C5 C 3.4118 0.6552 6 bmse000012 1
O8 O 3.1330 -1.1049 7 bmse000012 1
O14 O 6.3031 -1.0004 8 bmse000012 1
C2 C 4.8086 2.0520 9 bmse000012 1
O10 O 3.6330 2.0520 10 bmse000012 1
O9 O 2.4607 0.9642 11 bmse000012 1
P16 P 6.8909 -1.8094 12 bmse000012 1
O7 O 5.8031 1.9475 13 bmse000012 1
O11 O 7.4787 -2.6184 14 bmse000012 1
O12 O 7.6999 -1.2216 15 bmse000012 1
O13 O 6.0819 -2.3972 16 bmse000012 1
H21 H 5.3332 -0.1989 17 bmse000012 1
H22 H 3.1085 -0.1989 18 bmse000012 1
H17 H 4.7514 -1.3767 19 bmse000012 1
H18 H 5.4795 -1.7009 20 bmse000012 1
H23 H 2.9734 0.2168 21 bmse000012 1
H25 H 3.3852 -1.6713 22 bmse000012 1
H19 H 4.9795 2.6480 23 bmse000012 1
H20 H 4.2514 2.3238 24 bmse000012 1
H27 H 3.8852 2.6184 25 bmse000012 1
H26 H 2.0000 0.5493 26 bmse000012 1
H24 H 6.1676 2.4491 27 bmse000012 1
H28 H 8.0953 -2.5536 28 bmse000012 1
H29 H 7.6351 -0.6050 29 bmse000012 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C3 C1 BMRB bmse000012 1
O15 O2 BMRB bmse000012 1
C4 C3 BMRB bmse000012 1
C1 C4 BMRB bmse000012 1
C6 C5 BMRB bmse000012 1
C5 C6 BMRB bmse000012 1
O8 O7 BMRB bmse000012 1
O14 O8 BMRB bmse000012 1
C2 C9 BMRB bmse000012 1
O10 O10 BMRB bmse000012 1
O9 O11 BMRB bmse000012 1
P16 P12 BMRB bmse000012 1
O7 O13 BMRB bmse000012 1
O11 O14 BMRB bmse000012 1
O12 O15 BMRB bmse000012 1
O13 O16 BMRB bmse000012 1
H21 H17 BMRB bmse000012 1
H22 H18 BMRB bmse000012 1
H17 H19 BMRB bmse000012 1
H18 H20 BMRB bmse000012 1
H23 H21 BMRB bmse000012 1
H25 H22 BMRB bmse000012 1
H19 H23 BMRB bmse000012 1
H20 H24 BMRB bmse000012 1
H27 H25 BMRB bmse000012 1
H26 H26 BMRB bmse000012 1
H24 H27 BMRB bmse000012 1
H28 H28 BMRB bmse000012 1
H29 H29 BMRB bmse000012 1
C3 C3 ALATIS bmse000012 1
O15 O15 ALATIS bmse000012 1
C4 C4 ALATIS bmse000012 1
C1 C1 ALATIS bmse000012 1
C6 C6 ALATIS bmse000012 1
C5 C5 ALATIS bmse000012 1
O8 O8 ALATIS bmse000012 1
O14 O14 ALATIS bmse000012 1
C2 C2 ALATIS bmse000012 1
O10 O10 ALATIS bmse000012 1
O9 O9 ALATIS bmse000012 1
P16 P16 ALATIS bmse000012 1
O7 O7 ALATIS bmse000012 1
O11 O11 ALATIS bmse000012 1
O12 O12 ALATIS bmse000012 1
O13 O13 ALATIS bmse000012 1
H21 H21 ALATIS bmse000012 1
H22 H22 ALATIS bmse000012 1
H17 H17 ALATIS bmse000012 1
H18 H18 ALATIS bmse000012 1
H23 H23 ALATIS bmse000012 1
H25 H25 ALATIS bmse000012 1
H19 H19 ALATIS bmse000012 1
H20 H20 ALATIS bmse000012 1
H27 H27 ALATIS bmse000012 1
H26 H26 ALATIS bmse000012 1
H24 H24 ALATIS bmse000012 1
H28 H28 ALATIS bmse000012 1
H29 H29 ALATIS bmse000012 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 C3 O15 bmse000012 1
2 covalent SING C3 C4 bmse000012 1
3 covalent SING C3 C1 bmse000012 1
4 covalent SING C3 H21 bmse000012 1
5 covalent SING O15 C6 bmse000012 1
6 covalent SING C4 C5 bmse000012 1
7 covalent SING C4 O8 bmse000012 1
8 covalent SING C4 H22 bmse000012 1
9 covalent SING C1 O14 bmse000012 1
10 covalent SING C1 H17 bmse000012 1
11 covalent SING C1 H18 bmse000012 1
12 covalent SING C6 C5 bmse000012 1
13 covalent SING C6 C2 bmse000012 1
14 covalent SING C6 O10 bmse000012 1
15 covalent SING C5 O9 bmse000012 1
16 covalent SING C5 H23 bmse000012 1
17 covalent SING O8 H25 bmse000012 1
18 covalent SING O14 P16 bmse000012 1
19 covalent SING C2 O7 bmse000012 1
20 covalent SING C2 H19 bmse000012 1
21 covalent SING C2 H20 bmse000012 1
22 covalent SING O10 H27 bmse000012 1
23 covalent SING O9 H26 bmse000012 1
24 covalent SING P16 O11 bmse000012 1
25 covalent SING P16 O12 bmse000012 1
26 covalent DOUB P16 O13 bmse000012 1
27 covalent SING O7 H24 bmse000012 1
28 covalent SING O11 H28 bmse000012 1
29 covalent SING O12 H29 bmse000012 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 85164865 sid D-Fructose-6-phosphate 'matching entry' bmse000012 1
no PubChem 3385 sid D-Fructose-6-phosphate 'matching entry' bmse000012 1
no PubChem 439160 cid D-Fructose-6-phosphate 'matching entry' bmse000012 1
no KEGG C00085 'compound ID' D-Fructose-6-phosphate 'matching entry' bmse000012 1
no 'CAS Registry' 643-13-0 'registry number' D-Fructose-6-phosphate 'matching entry' bmse000012 1
no CHEBI 15946 ? D-Fructose-6-phosphate 'matching entry' bmse000012 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 bmse000012 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000012
_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.Entry_ID
_Sample_component.Sample_ID
1 'D-Fructose 6-phosphate' 'natural abundance' 1 $D_fructose_6_phosphate Solute 100 mM 'D-Fructose 6-phosphate disodium salt hydrate' bmse000012 1
2 D2O ? ? ? Solvent 100 % ? bmse000012 1
3 'sodium phosphate' ? ? ? Buffer 50 mM ? bmse000012 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? bmse000012 1
5 DSS ? ? ? Reference 500 uM ? bmse000012 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse000012
_Sample.ID 2
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.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 'D-Fructose 6-phosphate' 'natural abundance' 1 $D_fructose_6_phosphate Solute 0.5 mM Sigma d-fructose-6-phosphate f3627 bmse000012 2
2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000012 2
3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000012 2
4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000012 2
5 DSS ? 1 ? Reference 2.5 uM ? ? ? bmse000012 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID bmse000012
_Sample.ID 3
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.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 'D-Fructose 6-phosphate' 'natural abundance' 1 $D_fructose_6_phosphate Solute 2.0 mM Sigma d-fructose-6-phosphate f3627 bmse000012 3
2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000012 3
3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000012 3
4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000012 3
5 DSS ? 1 ? Reference 10 uM ? ? ? bmse000012 3
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 bmse000012
_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 bmse000012 1
temperature 298 K bmse000012 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID bmse000012
_Sample_condition_list.ID 2
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 8.01 pH bmse000012 2
temperature 298 K bmse000012 2
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000012
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000012 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000012 1
Processing bmse000012 1
'Data analysis' bmse000012 1
'Peak picking' bmse000012 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_500
_NMR_spectrometer.Entry_ID bmse000012
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
save_Bruker_DMX_400
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_400
_NMR_spectrometer.Entry_ID bmse000012
_NMR_spectrometer.ID 2
_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 bmse000012
_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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1
11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000012 1
12 '1D 1H' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1
13 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1
14 '1D 13C' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1
15 '1D DEPT90' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1
16 '1D DEPT135' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1
17 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1
18 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1
19 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 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/set02/ 'NMR experiment directory' bmse000012 1
1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000012 1
1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000012 1
2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000012 1
2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000012 1
2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000012 1
3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1
3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000012 1
3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000012 1
4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1
4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000012 1
4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000012 1
5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1
5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000012 1
5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000012 1
6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1
6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000012 1
6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000012 1
7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1
7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000012 1
7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000012 1
8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1
8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000012 1
8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000012 1
9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1
9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000012 1
9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000012 1
10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1
10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000012 1
10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000012 1
11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000012 1
12 1 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1
12 00.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000012 1
12 01.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000012 1
13 2 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1
13 00.png image/png nmr/set05/spectra/HH_TOCSY 'Spectral image' bmse000012 1
13 01.png image/png nmr/set05/spectra/HH_TOCSY 'Spectral image' bmse000012 1
14 3 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1
14 00.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000012 1
14 01.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000012 1
15 4 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1
15 00.png image/png nmr/set05/spectra/DEPT_90 'Spectral image' bmse000012 1
15 01.png image/png nmr/set05/spectra/DEPT_90 'Spectral image' bmse000012 1
16 5 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1
16 00.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000012 1
16 01.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000012 1
17 6 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1
17 00.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000012 1
17 01.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000012 1
18 7 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1
18 00.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000012 1
18 01.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000012 1
19 8 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1
19 00.png image/png nmr/set05/spectra/HH_COSY 'Spectral image' bmse000012 1
19 01.png image/png nmr/set05/spectra/HH_COSY 'Spectral image' bmse000012 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 bmse000012
_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 bmse000012 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000012 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 bmse000012
_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, 0.5 mM' 1 $sample_1 bmse000012 1
2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000012 1
3 '1D 1H' 1 $sample_1 bmse000012 1
4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000012 1
5 '1D 13C' 1 $sample_1 bmse000012 1
6 '1D DEPT90' 1 $sample_1 bmse000012 1
7 '1D DEPT135' 1 $sample_1 bmse000012 1
8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000012 1
9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000012 1
10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000012 1
11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000012 1
12 '1D 1H' 1 $sample_1 bmse000012 1
13 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000012 1
14 '1D 13C' 1 $sample_1 bmse000012 1
15 '1D DEPT90' 1 $sample_1 bmse000012 1
16 '1D DEPT135' 1 $sample_1 bmse000012 1
17 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000012 1
18 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000012 1
19 '2D [1H,1H]-COSY' 1 $sample_1 bmse000012 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 bmse000012 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 C3 C 13 84.465 4 C1 bmse000012 1
2 1 1 1 C3 C 13 83.184 4 C1 bmse000012 1
3 1 1 1 C3 C 13 83.120 4 C1 bmse000012 1
4 1 1 1 C3 C 13 82.689 4 C1 bmse000012 1
5 1 1 1 C3 C 13 82.624 4 C1 bmse000012 1
6 1 1 1 C3 C 13 78.536 4 C1 bmse000012 1
7 1 1 1 C3 C 13 77.858 4 C1 bmse000012 1
8 1 1 1 C3 C 13 77.057 4 C1 bmse000012 1
9 1 1 1 C4 C 13 84.465 4 C3 bmse000012 1
10 1 1 1 C4 C 13 83.184 4 C3 bmse000012 1
11 1 1 1 C4 C 13 83.120 4 C3 bmse000012 1
12 1 1 1 C4 C 13 82.689 4 C3 bmse000012 1
13 1 1 1 C4 C 13 82.624 4 C3 bmse000012 1
14 1 1 1 C4 C 13 78.536 4 C3 bmse000012 1
15 1 1 1 C4 C 13 77.858 4 C3 bmse000012 1
16 1 1 1 C4 C 13 77.057 4 C3 bmse000012 1
17 1 1 1 C1 C 13 67.067 1 C4 bmse000012 1
18 1 1 1 C1 C 13 67.031 1 C4 bmse000012 1
19 1 1 1 C1 C 13 66.180 1 C4 bmse000012 1
20 1 1 1 C1 C 13 66.145 1 C4 bmse000012 1
21 1 1 1 C1 C 13 65.578 1 C4 bmse000012 1
22 1 1 1 C1 C 13 65.329 1 C4 bmse000012 1
23 1 1 1 C6 C 13 107.188 1 C5 bmse000012 1
24 1 1 1 C6 C 13 104.226 1 C5 bmse000012 1
25 1 1 1 C5 C 13 84.465 4 C6 bmse000012 1
26 1 1 1 C5 C 13 83.184 4 C6 bmse000012 1
27 1 1 1 C5 C 13 83.120 4 C6 bmse000012 1
28 1 1 1 C5 C 13 82.689 4 C6 bmse000012 1
29 1 1 1 C5 C 13 82.624 4 C6 bmse000012 1
30 1 1 1 C5 C 13 78.536 4 C6 bmse000012 1
31 1 1 1 C5 C 13 77.858 4 C6 bmse000012 1
32 1 1 1 C5 C 13 77.057 4 C6 bmse000012 1
33 1 1 1 H21 H 1 4.234 4 H17 bmse000012 1
34 1 1 1 H21 H 1 4.110 4 H17 bmse000012 1
35 1 1 1 H21 H 1 3.888 4 H17 bmse000012 1
36 1 1 1 H22 H 1 4.234 4 H18 bmse000012 1
37 1 1 1 H22 H 1 4.110 4 H18 bmse000012 1
38 1 1 1 H22 H 1 3.888 4 H18 bmse000012 1
39 1 1 1 H17 H 1 3.647 4 H19 bmse000012 1
40 1 1 1 H17 H 1 3.555 4 H19 bmse000012 1
41 1 1 1 H17 H 1 3.888 4 H19 bmse000012 1
42 1 1 1 H18 H 1 3.647 4 H20 bmse000012 1
43 1 1 1 H18 H 1 3.555 4 H20 bmse000012 1
44 1 1 1 H18 H 1 3.888 4 H20 bmse000012 1
45 1 1 1 H23 H 1 4.234 4 H21 bmse000012 1
46 1 1 1 H23 H 1 4.110 4 H21 bmse000012 1
47 1 1 1 H23 H 1 3.888 4 H21 bmse000012 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 1 bmse000012 1
1 9 bmse000012 1
1 25 bmse000012 1
2 2 bmse000012 1
2 10 bmse000012 1
2 26 bmse000012 1
3 3 bmse000012 1
3 11 bmse000012 1
3 27 bmse000012 1
4 4 bmse000012 1
4 12 bmse000012 1
4 28 bmse000012 1
5 5 bmse000012 1
5 13 bmse000012 1
5 29 bmse000012 1
6 6 bmse000012 1
6 14 bmse000012 1
6 30 bmse000012 1
7 7 bmse000012 1
7 15 bmse000012 1
7 31 bmse000012 1
8 8 bmse000012 1
8 16 bmse000012 1
8 32 bmse000012 1
9 33 bmse000012 1
9 36 bmse000012 1
9 45 bmse000012 1
10 34 bmse000012 1
10 37 bmse000012 1
10 46 bmse000012 1
11 35 bmse000012 1
11 38 bmse000012 1
11 41 bmse000012 1
11 44 bmse000012 1
11 47 bmse000012 1
12 39 bmse000012 1
12 42 bmse000012 1
13 40 bmse000012 1
13 43 bmse000012 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_1Hp5
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1Hp5
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 6493.50649350649 bmse000012 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000012 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000012 1
2 bmse000012 1
3 bmse000012 1
4 bmse000012 1
5 bmse000012 1
6 bmse000012 1
7 bmse000012 1
8 bmse000012 1
9 bmse000012 1
10 bmse000012 1
11 bmse000012 1
12 bmse000012 1
13 bmse000012 1
14 bmse000012 1
15 bmse000012 1
16 bmse000012 1
17 bmse000012 1
18 bmse000012 1
19 bmse000012 1
20 bmse000012 1
21 bmse000012 1
22 bmse000012 1
23 bmse000012 1
24 bmse000012 1
25 bmse000012 1
26 bmse000012 1
27 bmse000012 1
28 bmse000012 1
29 bmse000012 1
30 bmse000012 1
31 bmse000012 1
32 bmse000012 1
33 bmse000012 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 0.61 Height bmse000012 1
2 1.03 Height bmse000012 1
3 0.86 Height bmse000012 1
4 1.95 Height bmse000012 1
5 0.57 Height bmse000012 1
6 1.29 Height bmse000012 1
7 0.28 Height bmse000012 1
8 0.44 Height bmse000012 1
9 0.59 Height bmse000012 1
10 0.56 Height bmse000012 1
11 0.55 Height bmse000012 1
12 0.46 Height bmse000012 1
13 0.91 Height bmse000012 1
14 1.26 Height bmse000012 1
15 0.85 Height bmse000012 1
16 1.11 Height bmse000012 1
17 0.71 Height bmse000012 1
18 0.79 Height bmse000012 1
19 0.83 Height bmse000012 1
20 0.81 Height bmse000012 1
21 0.97 Height bmse000012 1
22 0.60 Height bmse000012 1
23 0.22 Height bmse000012 1
24 0.19 Height bmse000012 1
25 0.14 Height bmse000012 1
26 0.94 Height bmse000012 1
27 0.43 Height bmse000012 1
28 0.55 Height bmse000012 1
29 0.17 Height bmse000012 1
30 0.78 Height bmse000012 1
31 2.56 Height bmse000012 1
32 2.68 Height bmse000012 1
33 0.95 Height bmse000012 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 4.2533 bmse000012 1
2 1 4.2370 bmse000012 1
3 1 4.2222 bmse000012 1
4 1 4.1204 bmse000012 1
5 1 4.1137 bmse000012 1
6 1 4.1035 bmse000012 1
7 1 4.0935 bmse000012 1
8 1 3.9469 bmse000012 1
9 1 3.9403 bmse000012 1
10 1 3.9380 bmse000012 1
11 1 3.9310 bmse000012 1
12 1 3.9262 bmse000012 1
13 1 3.9200 bmse000012 1
14 1 3.9110 bmse000012 1
15 1 3.9057 bmse000012 1
16 1 3.8996 bmse000012 1
17 1 3.8903 bmse000012 1
18 1 3.8851 bmse000012 1
19 1 3.8750 bmse000012 1
20 1 3.8649 bmse000012 1
21 1 3.8544 bmse000012 1
22 1 3.8433 bmse000012 1
23 1 3.8338 bmse000012 1
24 1 3.6769 bmse000012 1
25 1 3.6663 bmse000012 1
26 1 3.6523 bmse000012 1
27 1 3.6378 bmse000012 1
28 1 3.6318 bmse000012 1
29 1 3.6238 bmse000012 1
30 1 3.5853 bmse000012 1
31 1 3.5610 bmse000012 1
32 1 3.5405 bmse000012 1
33 1 3.5161 bmse000012 1
stop_
save_
save_spectral_peak_1H_2
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_2
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 2
_Spectral_peak_list.Sample_ID 3
_Spectral_peak_list.Sample_label $sample_3
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 2
_Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 6493.50649350649 bmse000012 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000012 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000012 2
2 bmse000012 2
3 bmse000012 2
4 bmse000012 2
5 bmse000012 2
6 bmse000012 2
7 bmse000012 2
8 bmse000012 2
9 bmse000012 2
10 bmse000012 2
11 bmse000012 2
12 bmse000012 2
13 bmse000012 2
14 bmse000012 2
15 bmse000012 2
16 bmse000012 2
17 bmse000012 2
18 bmse000012 2
19 bmse000012 2
20 bmse000012 2
21 bmse000012 2
22 bmse000012 2
23 bmse000012 2
24 bmse000012 2
25 bmse000012 2
26 bmse000012 2
27 bmse000012 2
28 bmse000012 2
29 bmse000012 2
30 bmse000012 2
31 bmse000012 2
32 bmse000012 2
33 bmse000012 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 3.38 Height bmse000012 2
2 5.81 Height bmse000012 2
3 4.68 Height bmse000012 2
4 10.58 Height bmse000012 2
5 3.16 Height bmse000012 2
6 6.90 Height bmse000012 2
7 1.57 Height bmse000012 2
8 2.55 Height bmse000012 2
9 3.40 Height bmse000012 2
10 3.14 Height bmse000012 2
11 2.65 Height bmse000012 2
12 5.03 Height bmse000012 2
13 7.06 Height bmse000012 2
14 4.65 Height bmse000012 2
15 6.07 Height bmse000012 2
16 3.96 Height bmse000012 2
17 4.32 Height bmse000012 2
18 4.60 Height bmse000012 2
19 4.47 Height bmse000012 2
20 5.23 Height bmse000012 2
21 3.26 Height bmse000012 2
22 1.16 Height bmse000012 2
23 1.12 Height bmse000012 2
24 0.71 Height bmse000012 2
25 4.92 Height bmse000012 2
26 2.17 Height bmse000012 2
27 3.00 Height bmse000012 2
28 0.85 Height bmse000012 2
29 1.01 Height bmse000012 2
30 4.28 Height bmse000012 2
31 13.94 Height bmse000012 2
32 14.48 Height bmse000012 2
33 5.09 Height bmse000012 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 4.2533 bmse000012 2
2 1 4.2369 bmse000012 2
3 1 4.2221 bmse000012 2
4 1 4.1203 bmse000012 2
5 1 4.1134 bmse000012 2
6 1 4.1034 bmse000012 2
7 1 4.0935 bmse000012 2
8 1 3.9468 bmse000012 2
9 1 3.9404 bmse000012 2
10 1 3.9310 bmse000012 2
11 1 3.9262 bmse000012 2
12 1 3.9200 bmse000012 2
13 1 3.9111 bmse000012 2
14 1 3.9056 bmse000012 2
15 1 3.8996 bmse000012 2
16 1 3.8902 bmse000012 2
17 1 3.8850 bmse000012 2
18 1 3.8750 bmse000012 2
19 1 3.8649 bmse000012 2
20 1 3.8544 bmse000012 2
21 1 3.8433 bmse000012 2
22 1 3.8338 bmse000012 2
23 1 3.6769 bmse000012 2
24 1 3.6662 bmse000012 2
25 1 3.6523 bmse000012 2
26 1 3.6378 bmse000012 2
27 1 3.6317 bmse000012 2
28 1 3.6238 bmse000012 2
29 1 3.6076 bmse000012 2
30 1 3.5852 bmse000012 2
31 1 3.5609 bmse000012 2
32 1 3.5404 bmse000012 2
33 1 3.5161 bmse000012 2
stop_
save_
save_spectral_peak_1H
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 6493.50649350649 bmse000012 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000012 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000012 3
2 bmse000012 3
3 bmse000012 3
4 bmse000012 3
5 bmse000012 3
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 0.5 integration bmse000012 3
2 1.5 ? integration bmse000012 3
3 4.2 ? integration bmse000012 3
4 0.7 ? integration bmse000012 3
5 2.2 ? integration bmse000012 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 4.234 t bmse000012 3
2 1 4.110 m bmse000012 3
3 1 3.888 m bmse000012 3
4 1 3.647 m bmse000012 3
5 1 3.555 q bmse000012 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 4.234 1 1 1 1 H21 bmse000012 3
1 1 4.234 1 1 1 1 H22 bmse000012 3
1 1 4.234 1 1 1 1 H23 bmse000012 3
2 1 4.110 1 1 1 1 H21 bmse000012 3
2 1 4.110 1 1 1 1 H22 bmse000012 3
2 1 4.110 1 1 1 1 H23 bmse000012 3
3 1 3.888 1 1 1 1 H21 bmse000012 3
3 1 3.888 1 1 1 1 H22 bmse000012 3
3 1 3.888 1 1 1 1 H17 bmse000012 3
3 1 3.888 1 1 1 1 H18 bmse000012 3
3 1 3.888 1 1 1 1 H23 bmse000012 3
4 1 3.647 1 1 1 1 H17 bmse000012 3
4 1 3.647 1 1 1 1 H18 bmse000012 3
5 1 3.555 1 1 1 1 H17 bmse000012 3
5 1 3.555 1 1 1 1 H18 bmse000012 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000012 3
2 bmse000012 3
3 bmse000012 3
4 bmse000012 3
5 bmse000012 3
6 bmse000012 3
7 bmse000012 3
8 bmse000012 3
9 bmse000012 3
10 bmse000012 3
11 bmse000012 3
12 bmse000012 3
13 bmse000012 3
14 bmse000012 3
15 bmse000012 3
16 bmse000012 3
17 bmse000012 3
18 bmse000012 3
19 bmse000012 3
20 bmse000012 3
21 bmse000012 3
22 bmse000012 3
23 bmse000012 3
24 bmse000012 3
25 bmse000012 3
26 bmse000012 3
27 bmse000012 3
28 bmse000012 3
29 bmse000012 3
30 bmse000012 3
31 bmse000012 3
32 bmse000012 3
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 18336740 Height bmse000012 3
2 33818284 Height bmse000012 3
3 25602422 Height bmse000012 3
4 54616960 Height bmse000012 3
5 21682318 Height bmse000012 3
6 38318040 Height bmse000012 3
7 17134596 Height bmse000012 3
8 15021518 Height bmse000012 3
9 21055022 Height bmse000012 3
10 19438500 Height bmse000012 3
11 16625821 Height bmse000012 3
12 31952582 Height bmse000012 3
13 40856700 Height bmse000012 3
14 31431094 Height bmse000012 3
15 34685672 Height bmse000012 3
16 22788044 Height bmse000012 3
17 24125898 Height bmse000012 3
18 25701110 Height bmse000012 3
19 27523634 Height bmse000012 3
20 29896680 Height bmse000012 3
21 19109578 Height bmse000012 3
22 5279674 Height bmse000012 3
23 3950871 Height bmse000012 3
24 20722304 Height bmse000012 3
25 14469221 Height bmse000012 3
26 16936556 Height bmse000012 3
27 4355093 Height bmse000012 3
28 5376091 Height bmse000012 3
29 23899672 Height bmse000012 3
30 72925160 Height bmse000012 3
31 75634848 Height bmse000012 3
32 28044598 Height bmse000012 3
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 4.248 bmse000012 3
2 1 4.233 bmse000012 3
3 1 4.217 bmse000012 3
4 1 4.121 bmse000012 3
5 1 4.109 bmse000012 3
6 1 4.104 bmse000012 3
7 1 4.098 bmse000012 3
8 1 3.948 bmse000012 3
9 1 3.942 bmse000012 3
10 1 3.932 bmse000012 3
11 1 3.928 bmse000012 3
12 1 3.921 bmse000012 3
13 1 3.913 bmse000012 3
14 1 3.908 bmse000012 3
15 1 3.902 bmse000012 3
16 1 3.893 bmse000012 3
17 1 3.886 bmse000012 3
18 1 3.875 bmse000012 3
19 1 3.864 bmse000012 3
20 1 3.854 bmse000012 3
21 1 3.843 bmse000012 3
22 1 3.678 bmse000012 3
23 1 3.666 bmse000012 3
24 1 3.653 bmse000012 3
25 1 3.637 bmse000012 3
26 1 3.633 bmse000012 3
27 1 3.623 bmse000012 3
28 1 3.609 bmse000012 3
29 1 3.590 bmse000012 3
30 1 3.565 bmse000012 3
31 1 3.542 bmse000012 3
32 1 3.518 bmse000012 3
stop_
save_
save_spectral_peak_13C
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_13C
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 29761.9047619048 bmse000012 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000012 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000012 4
2 bmse000012 4
3 bmse000012 4
4 bmse000012 4
5 bmse000012 4
6 bmse000012 4
7 bmse000012 4
8 bmse000012 4
9 bmse000012 4
10 bmse000012 4
11 bmse000012 4
12 bmse000012 4
13 bmse000012 4
14 bmse000012 4
15 bmse000012 4
16 bmse000012 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 107.188 bmse000012 4
2 1 104.226 bmse000012 4
3 1 84.465 bmse000012 4
4 1 83.184 bmse000012 4
5 1 83.120 bmse000012 4
6 1 82.689 bmse000012 4
7 1 82.624 bmse000012 4
8 1 78.536 bmse000012 4
9 1 77.858 bmse000012 4
10 1 77.057 bmse000012 4
11 1 67.067 bmse000012 4
12 1 67.031 bmse000012 4
13 1 66.180 bmse000012 4
14 1 66.145 bmse000012 4
15 1 65.578 bmse000012 4
16 1 65.329 bmse000012 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 1 107.188 1 1 1 1 C6 bmse000012 4
2 1 104.226 1 1 1 1 C6 bmse000012 4
3 1 84.465 1 1 1 1 C3 bmse000012 4
3 1 84.465 1 1 1 1 C4 bmse000012 4
3 1 84.465 1 1 1 1 C5 bmse000012 4
4 1 83.184 1 1 1 1 C3 bmse000012 4
4 1 83.184 1 1 1 1 C4 bmse000012 4
4 1 83.184 1 1 1 1 C5 bmse000012 4
5 1 83.120 1 1 1 1 C3 bmse000012 4
5 1 83.120 1 1 1 1 C4 bmse000012 4
5 1 83.120 1 1 1 1 C5 bmse000012 4
6 1 82.689 1 1 1 1 C3 bmse000012 4
6 1 82.689 1 1 1 1 C4 bmse000012 4
6 1 82.689 1 1 1 1 C5 bmse000012 4
7 1 82.624 1 1 1 1 C3 bmse000012 4
7 1 82.624 1 1 1 1 C4 bmse000012 4
7 1 82.624 1 1 1 1 C5 bmse000012 4
8 1 78.536 1 1 1 1 C3 bmse000012 4
8 1 78.536 1 1 1 1 C4 bmse000012 4
8 1 78.536 1 1 1 1 C5 bmse000012 4
9 1 77.858 1 1 1 1 C3 bmse000012 4
9 1 77.858 1 1 1 1 C4 bmse000012 4
9 1 77.858 1 1 1 1 C5 bmse000012 4
10 1 77.057 1 1 1 1 C3 bmse000012 4
10 1 77.057 1 1 1 1 C4 bmse000012 4
10 1 77.057 1 1 1 1 C5 bmse000012 4
11 1 67.067 1 1 1 1 C1 bmse000012 4
12 1 67.031 1 1 1 1 C1 bmse000012 4
13 1 66.180 1 1 1 1 C1 bmse000012 4
14 1 66.145 1 1 1 1 C1 bmse000012 4
15 1 65.578 1 1 1 1 C1 bmse000012 4
16 1 65.329 1 1 1 1 C1 bmse000012 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000012 4
2 bmse000012 4
3 bmse000012 4
4 bmse000012 4
5 bmse000012 4
6 bmse000012 4
7 bmse000012 4
8 bmse000012 4
9 bmse000012 4
10 bmse000012 4
11 bmse000012 4
12 bmse000012 4
13 bmse000012 4
14 bmse000012 4
15 bmse000012 4
16 bmse000012 4
17 bmse000012 4
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 22078164 Height bmse000012 4
2 119876528 Height bmse000012 4
3 24330820 Height bmse000012 4
4 14080735 Height bmse000012 4
5 13879627 Height bmse000012 4
6 57862948 Height bmse000012 4
7 58230944 Height bmse000012 4
8 27066354 Height bmse000012 4
9 130418840 Height bmse000012 4
10 124949336 Height bmse000012 4
11 58895508 Height bmse000012 4
12 58457860 Height bmse000012 4
13 12607360 Height bmse000012 4
14 12039452 Height bmse000012 4
15 25434334 Height bmse000012 4
16 102774488 Height bmse000012 4
17 26600518 Height bmse000012 4
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 1 107.206 bmse000012 4
2 1 104.245 bmse000012 4
3 1 84.478 bmse000012 4
4 1 83.203 bmse000012 4
5 1 83.136 bmse000012 4
6 1 82.708 bmse000012 4
7 1 82.643 bmse000012 4
8 1 78.558 bmse000012 4
9 1 77.878 bmse000012 4
10 1 77.072 bmse000012 4
11 1 67.088 bmse000012 4
12 1 67.052 bmse000012 4
13 1 66.197 bmse000012 4
14 1 66.159 bmse000012 4
15 1 65.597 bmse000012 4
16 1 65.342 bmse000012 4
17 1 60.200 bmse000012 4
stop_
save_
save_spectral_peak_DEPT_90
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 6
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 29761.9047619048 bmse000012 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 bmse000012 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000012 5
2 bmse000012 5
3 bmse000012 5
4 bmse000012 5
5 bmse000012 5
6 bmse000012 5
7 bmse000012 5
8 bmse000012 5
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 84.445 bmse000012 5
2 1 83.164 bmse000012 5
3 1 83.100 bmse000012 5
4 1 82.668 bmse000012 5
5 1 82.603 bmse000012 5
6 1 78.513 bmse000012 5
7 1 77.834 bmse000012 5
8 1 77.036 bmse000012 5
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 84.445 1 1 1 1 C3 bmse000012 5
1 1 84.445 1 1 1 1 C4 bmse000012 5
1 1 84.445 1 1 1 1 C5 bmse000012 5
2 1 83.164 1 1 1 1 C3 bmse000012 5
2 1 83.164 1 1 1 1 C4 bmse000012 5
2 1 83.164 1 1 1 1 C5 bmse000012 5
3 1 83.100 1 1 1 1 C3 bmse000012 5
3 1 83.100 1 1 1 1 C4 bmse000012 5
3 1 83.100 1 1 1 1 C5 bmse000012 5
4 1 82.668 1 1 1 1 C3 bmse000012 5
4 1 82.668 1 1 1 1 C4 bmse000012 5
4 1 82.668 1 1 1 1 C5 bmse000012 5
5 1 82.603 1 1 1 1 C3 bmse000012 5
5 1 82.603 1 1 1 1 C4 bmse000012 5
5 1 82.603 1 1 1 1 C5 bmse000012 5
6 1 78.513 1 1 1 1 C3 bmse000012 5
6 1 78.513 1 1 1 1 C4 bmse000012 5
6 1 78.513 1 1 1 1 C5 bmse000012 5
7 1 77.834 1 1 1 1 C3 bmse000012 5
7 1 77.834 1 1 1 1 C4 bmse000012 5
7 1 77.834 1 1 1 1 C5 bmse000012 5
8 1 77.036 1 1 1 1 C3 bmse000012 5
8 1 77.036 1 1 1 1 C4 bmse000012 5
8 1 77.036 1 1 1 1 C5 bmse000012 5
stop_
save_
save_spectral_peak_DEPT_135
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 6
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 7
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 29761.9047619048 bmse000012 6
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 bmse000012 6
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000012 6
2 bmse000012 6
3 bmse000012 6
4 bmse000012 6
5 bmse000012 6
6 bmse000012 6
7 bmse000012 6
8 bmse000012 6
9 bmse000012 6
10 bmse000012 6
11 bmse000012 6
12 bmse000012 6
13 bmse000012 6
14 bmse000012 6
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 84.464 bmse000012 6
2 1 83.184 bmse000012 6
3 1 83.119 bmse000012 6
4 1 82.687 bmse000012 6
5 1 82.622 bmse000012 6
6 1 78.533 bmse000012 6
7 1 77.854 bmse000012 6
8 1 77.055 bmse000012 6
9 1 67.065 bmse000012 6
10 1 67.029 bmse000012 6
11 1 66.180 bmse000012 6
12 1 66.141 bmse000012 6
13 1 65.575 bmse000012 6
14 1 65.326 bmse000012 6
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 84.464 1 1 1 1 C3 bmse000012 6
1 1 84.464 1 1 1 1 C4 bmse000012 6
1 1 84.464 1 1 1 1 C5 bmse000012 6
2 1 83.184 1 1 1 1 C3 bmse000012 6
2 1 83.184 1 1 1 1 C4 bmse000012 6
2 1 83.184 1 1 1 1 C5 bmse000012 6
3 1 83.119 1 1 1 1 C3 bmse000012 6
3 1 83.119 1 1 1 1 C4 bmse000012 6
3 1 83.119 1 1 1 1 C5 bmse000012 6
4 1 82.687 1 1 1 1 C3 bmse000012 6
4 1 82.687 1 1 1 1 C4 bmse000012 6
4 1 82.687 1 1 1 1 C5 bmse000012 6
5 1 82.622 1 1 1 1 C3 bmse000012 6
5 1 82.622 1 1 1 1 C4 bmse000012 6
5 1 82.622 1 1 1 1 C5 bmse000012 6
6 1 78.533 1 1 1 1 C3 bmse000012 6
6 1 78.533 1 1 1 1 C4 bmse000012 6
6 1 78.533 1 1 1 1 C5 bmse000012 6
7 1 77.854 1 1 1 1 C3 bmse000012 6
7 1 77.854 1 1 1 1 C4 bmse000012 6
7 1 77.854 1 1 1 1 C5 bmse000012 6
8 1 77.055 1 1 1 1 C3 bmse000012 6
8 1 77.055 1 1 1 1 C4 bmse000012 6
8 1 77.055 1 1 1 1 C5 bmse000012 6
9 1 67.065 1 1 1 1 C1 bmse000012 6
10 1 67.029 1 1 1 1 C1 bmse000012 6
11 1 66.180 1 1 1 1 C1 bmse000012 6
12 1 66.141 1 1 1 1 C1 bmse000012 6
13 1 65.575 1 1 1 1 C1 bmse000012 6
14 1 65.326 1 1 1 1 C1 bmse000012 6
stop_
save_
save_spectral_peak_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_HSQC
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 7
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 8
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 6493.50649350649 bmse000012 7
2 C 13 'Full C' 18225.5360006456 bmse000012 7
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 bmse000012 7
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000012 7
2 bmse000012 7
3 bmse000012 7
4 bmse000012 7
5 bmse000012 7
6 bmse000012 7
7 bmse000012 7
8 bmse000012 7
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 4.100 1JCH bmse000012 7
1 2 84.414 1JCH bmse000012 7
2 1 4.124 1JCH bmse000012 7
2 2 83.157 1JCH bmse000012 7
3 1 3.904 1JCH bmse000012 7
3 2 82.602 1JCH bmse000012 7
4 1 4.118 1JCH bmse000012 7
4 2 77.810 1JCH bmse000012 7
5 1 4.236 1JCH bmse000012 7
5 2 76.980 1JCH bmse000012 7
6 1 3.895 1JCH bmse000012 7
6 2 67.020 1JCH bmse000012 7
7 1 3.649 1JCH bmse000012 7
7 2 65.488 1JCH bmse000012 7
8 1 3.554 1JCH bmse000012 7
8 2 65.267 1JCH bmse000012 7
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 4.100 1 1 1 1 H21 bmse000012 7
1 1 4.100 1 1 1 1 H22 bmse000012 7
1 1 4.100 1 1 1 1 H23 bmse000012 7
1 2 84.414 1 1 1 1 C3 bmse000012 7
1 2 84.414 1 1 1 1 C4 bmse000012 7
1 2 84.414 1 1 1 1 C5 bmse000012 7
2 1 4.124 1 1 1 1 H21 bmse000012 7
2 1 4.124 1 1 1 1 H22 bmse000012 7
2 1 4.124 1 1 1 1 H23 bmse000012 7
2 2 83.157 1 1 1 1 C3 bmse000012 7
2 2 83.157 1 1 1 1 C4 bmse000012 7
2 2 83.157 1 1 1 1 C5 bmse000012 7
3 1 3.904 1 1 1 1 H21 bmse000012 7
3 1 3.904 1 1 1 1 H22 bmse000012 7
3 1 3.904 1 1 1 1 H23 bmse000012 7
3 2 82.602 1 1 1 1 C3 bmse000012 7
3 2 82.602 1 1 1 1 C4 bmse000012 7
3 2 82.602 1 1 1 1 C5 bmse000012 7
4 1 4.118 1 1 1 1 H21 bmse000012 7
4 1 4.118 1 1 1 1 H22 bmse000012 7
4 1 4.118 1 1 1 1 H23 bmse000012 7
4 2 77.810 1 1 1 1 C3 bmse000012 7
4 2 77.810 1 1 1 1 C4 bmse000012 7
4 2 77.810 1 1 1 1 C5 bmse000012 7
5 1 4.236 1 1 1 1 H21 bmse000012 7
5 1 4.236 1 1 1 1 H22 bmse000012 7
5 1 4.236 1 1 1 1 H23 bmse000012 7
5 2 76.980 1 1 1 1 C3 bmse000012 7
5 2 76.980 1 1 1 1 C4 bmse000012 7
5 2 76.980 1 1 1 1 C5 bmse000012 7
6 1 3.895 1 1 1 1 H17 bmse000012 7
6 1 3.895 1 1 1 1 H18 bmse000012 7
6 2 67.020 1 1 1 1 C1 bmse000012 7
7 1 3.649 1 1 1 1 H17 bmse000012 7
7 1 3.649 1 1 1 1 H18 bmse000012 7
7 2 65.488 1 1 1 1 C1 bmse000012 7
8 1 3.554 1 1 1 1 H17 bmse000012 7
8 1 3.554 1 1 1 1 H18 bmse000012 7
8 2 65.267 1 1 1 1 C1 bmse000012 7
stop_
save_
save_spectral_peak_1H_pH8p01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_pH8p01
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 8
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 6493.50649350649 bmse000012 8
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 bmse000012 8
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000012 8
2 bmse000012 8
3 bmse000012 8
4 bmse000012 8
5 bmse000012 8
6 bmse000012 8
7 bmse000012 8
8 bmse000012 8
9 bmse000012 8
10 bmse000012 8
11 bmse000012 8
12 bmse000012 8
13 bmse000012 8
14 bmse000012 8
15 bmse000012 8
16 bmse000012 8
17 bmse000012 8
18 bmse000012 8
19 bmse000012 8
20 bmse000012 8
21 bmse000012 8
22 bmse000012 8
23 bmse000012 8
24 bmse000012 8
25 bmse000012 8
26 bmse000012 8
27 bmse000012 8
28 bmse000012 8
29 bmse000012 8
30 bmse000012 8
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 13590893 Height bmse000012 8
2 25819368 Height bmse000012 8
3 18668708 Height bmse000012 8
4 45024280 Height bmse000012 8
5 16034058 Height bmse000012 8
6 28693244 Height bmse000012 8
7 11755253 Height bmse000012 8
8 16675076 Height bmse000012 8
9 15553688 Height bmse000012 8
10 34354972 Height bmse000012 8
11 37747384 Height bmse000012 8
12 30855196 Height bmse000012 8
13 18255944 Height bmse000012 8
14 16006554 Height bmse000012 8
15 18245688 Height bmse000012 8
16 22249126 Height bmse000012 8
17 23807486 Height bmse000012 8
18 14558083 Height bmse000012 8
19 4154257 Height bmse000012 8
20 3499494 Height bmse000012 8
21 17188028 Height bmse000012 8
22 12173653 Height bmse000012 8
23 12771969 Height bmse000012 8
24 3990750 Height bmse000012 8
25 4023813 Height bmse000012 8
26 17708464 Height bmse000012 8
27 54356928 Height bmse000012 8
28 57542860 Height bmse000012 8
29 20984166 Height bmse000012 8
30 20379454 Height bmse000012 8
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 4.247 bmse000012 8
2 1 4.231 bmse000012 8
3 1 4.216 bmse000012 8
4 1 4.117 bmse000012 8
5 1 4.107 bmse000012 8
6 1 4.100 bmse000012 8
7 1 3.937 bmse000012 8
8 1 3.931 bmse000012 8
9 1 3.921 bmse000012 8
10 1 3.910 bmse000012 8
11 1 3.902 bmse000012 8
12 1 3.897 bmse000012 8
13 1 3.887 bmse000012 8
14 1 3.881 bmse000012 8
15 1 3.865 bmse000012 8
16 1 3.856 bmse000012 8
17 1 3.845 bmse000012 8
18 1 3.834 bmse000012 8
19 1 3.673 bmse000012 8
20 1 3.662 bmse000012 8
21 1 3.648 bmse000012 8
22 1 3.633 bmse000012 8
23 1 3.628 bmse000012 8
24 1 3.619 bmse000012 8
25 1 3.604 bmse000012 8
26 1 3.584 bmse000012 8
27 1 3.560 bmse000012 8
28 1 3.537 bmse000012 8
29 1 3.513 bmse000012 8
30 1 3.339 bmse000012 8
stop_
save_
save_spectral_peak_13C_pH8p01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_13C_pH8p01
_Spectral_peak_list.Entry_ID bmse000012
_Spectral_peak_list.ID 9
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 29761.9047619048 bmse000012 9
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 bmse000012 9
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000012 9
2 bmse000012 9
3 bmse000012 9
4 bmse000012 9
5 bmse000012 9
6 bmse000012 9
7 bmse000012 9
8 bmse000012 9
9 bmse000012 9
10 bmse000012 9
11 bmse000012 9
12 bmse000012 9
13 bmse000012 9
14 bmse000012 9
15 bmse000012 9
16 bmse000012 9
17 bmse000012 9
18 bmse000012 9
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 17163272 Height bmse000012 9
2 89559200 Height bmse000012 9
3 20370388 Height bmse000012 9
4 9856396 Height bmse000012 9
5 9384526 Height bmse000012 9
6 45317768 Height bmse000012 9
7 45577780 Height bmse000012 9
8 18639696 Height bmse000012 9
9 95646896 Height bmse000012 9
10 94513584 Height bmse000012 9
11 40421000 Height bmse000012 9
12 42261712 Height bmse000012 9
13 8824290 Height bmse000012 9
14 8684657 Height bmse000012 9
15 14406186 Height bmse000012 9
16 72191432 Height bmse000012 9
17 17265758 Height bmse000012 9
18 8279139 Height bmse000012 9
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 1 107.201 bmse000012 9
2 1 104.235 bmse000012 9
3 1 84.480 bmse000012 9
4 1 83.234 bmse000012 9
5 1 83.166 bmse000012 9
6 1 82.739 bmse000012 9
7 1 82.674 bmse000012 9
8 1 78.554 bmse000012 9
9 1 77.879 bmse000012 9
10 1 77.083 bmse000012 9
11 1 67.024 bmse000012 9
12 1 66.988 bmse000012 9
13 1 66.140 bmse000012 9
14 1 66.106 bmse000012 9
15 1 65.587 bmse000012 9
16 1 65.342 bmse000012 9
17 1 60.197 bmse000012 9
18 1 51.627 bmse000012 9
stop_
save_