data_bmse000331
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000331
_Entry.Title 3-(2-Hydroxyphenyl)propionic
_Entry.Version_type update
_Entry.Submission_date 2007-12-21
_Entry.Accession_date 2007-12-21
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2007-12-21
_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.DOI 10.13018/BMSE000331
_Entry.BMRB_internal_directory_name 3_2_Hydroxyphenylpropionic_acid
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Qiu Cui ? bmse000331
2 Ian Lewis ? bmse000331
3 Francisca Jofre ? bmse000331
4 Mark Anderson E. bmse000331
5 John Markley L. bmse000331
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 bmse000331
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000331
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 9 bmse000331
'1H chemical shifts' 8 bmse000331
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2007-12-21 2007-12-21 original BMRB 'Original spectra from MMC' bmse000331
2 . . 2008-01-22 2007-12-21 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000331
3 . . 2008-02-28 2007-12-21 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000331
4 . . 2008-03-19 2007-12-21 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000331
5 . . 2008-04-24 2007-12-21 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000331
6 . . 2008-07-09 2007-12-21 update BMRB 'fixed misplaced 2D coordinates' bmse000331
7 . . 2008-10-21 2007-12-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000331
8 . . 2008-10-21 2007-12-21 update BMRB 'Added assembly and entity information' bmse000331
9 . . 2008-10-28 2007-12-21 update BMRB 'added image and structure file paths' bmse000331
10 . . 2008-11-03 2007-12-21 update BMRB 'Altered tag names due to dictionary update' bmse000331
11 . . 2009-07-20 2007-12-21 update BMRB 'Updated the InChI string to match PubChem' bmse000331
12 . . 2010-11-10 2007-12-21 update BMRB 'Reset sweep widths to those found in parameter files' bmse000331
13 . . 2011-03-04 2007-12-21 update BMRB 'Fixed peak list ID issue' bmse000331
14 . . 2011-04-04 2007-12-21 update BMRB 'Added Provenance tag to chem_comp' bmse000331
15 . . 2011-04-11 2007-12-21 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000331
16 . . 2011-09-09 2007-12-21 update BMRB 'Brought up to date with latest Dictionary' bmse000331
17 . . 2011-09-21 2007-12-21 update BMRB 'Added base dir to data file path' bmse000331
18 . . 2011-12-14 2007-12-21 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000331
19 . . 2012-09-13 2007-12-21 update BMRB 'Added PubChem SID 85165131 to database loop' bmse000331
20 . . 2012-10-17 2007-12-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000331
21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000331
22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000331
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000331
_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. bmse000331 1
2 T. Barrett T. ? bmse000331 1
3 D. Benson D. A. bmse000331 1
4 S. Bryant S. H. bmse000331 1
5 K. Canese K. ? bmse000331 1
6 V. Chetvenin V. ? bmse000331 1
7 D. Church D. M. bmse000331 1
8 M. DiCuccio M. ? bmse000331 1
9 R. Edgar R. ? bmse000331 1
10 S. Federhen S. ? bmse000331 1
11 L. Geer L. Y. bmse000331 1
12 W. Helmberg W. ? bmse000331 1
13 Y. Kapustin Y. ? bmse000331 1
14 D. Kenton D. L. bmse000331 1
15 O. Khovayko O. ? bmse000331 1
16 D. Lipman D. J. bmse000331 1
17 T. Madden T. L. bmse000331 1
18 D. Maglott D. R. bmse000331 1
19 J. Ostell J. ? bmse000331 1
20 K. Pruitt K. D. bmse000331 1
21 G. Schuler G. D. bmse000331 1
22 L. Schriml L. M. bmse000331 1
23 E. Sequeira E. ? bmse000331 1
24 S. Sherry S. T. bmse000331 1
25 K. Sirotkin K. ? bmse000331 1
26 A. Souvorov A. ? bmse000331 1
27 G. Starchenko G. ? bmse000331 1
28 T. Suzek T. O. bmse000331 1
29 R. Tatusov R. ? bmse000331 1
30 T. Tatusova T. A. bmse000331 1
31 L. Bagner L. ? bmse000331 1
32 E. Yaschenko E. ? bmse000331 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000331
_Assembly.ID 1
_Assembly.Name '3-(2-Hydroxyphenyl)propionic acid'
_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 3-(2-Hydroxyphenyl)propionic 1 $3-(2-Hydroxyphenyl)propionic yes native no no bmse000331 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_3-(2-Hydroxyphenyl)propionic
_Entity.Sf_category entity
_Entity.Sf_framecode 3-(2-Hydroxyphenyl)propionic
_Entity.Entry_ID bmse000331
_Entity.ID 1
_Entity.Name '3-(2-Hydroxyphenyl)propionic acid'
_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 bmse000331 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 bmse000331
_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 $3-(2-Hydroxyphenyl)propionic n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000331 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 bmse000331
_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 $3-(2-Hydroxyphenyl)propionic 'chemical synthesis' bmse000331 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 bmse000331
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name '3-(2-Hydroxyphenyl)propionic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000331
_Chem_comp.InChI_code InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C9 H10 O3'
_Chem_comp.Formula_weight 166.1739
_Chem_comp.Formula_mono_iso_wt_nat 166.0629941873
_Chem_comp.Formula_mono_iso_wt_13C 175.0931877275
_Chem_comp.Formula_mono_iso_wt_15N 166.0629941873
_Chem_comp.Formula_mono_iso_wt_13C_15N 175.0931877275
_Chem_comp.Image_file_name bmse000331.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000331.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
2-Hydroxyphenylpropanoate synonym bmse000331 1
'3-(2-hydroxyphenyl)propanoic acid' synonym bmse000331 1
Melilotate synonym bmse000331 1
'2-hydroxybenzenepropanoic acid' synonym bmse000331 1
'Melilotic acid' synonym bmse000331 1
'melilotic acid' synonym bmse000331 1
'3-(o-Hydroxyphenyl) propionic acid' synonym bmse000331 1
'3-(2-Hydroxyphenyl)propionic acid' synonym bmse000331 1
MELILOTATE synonym bmse000331 1
'3-(2-Hydroxyphenyl) propionate' synonym bmse000331 1
3-(2-Hydroxyphenyl)propionate synonym bmse000331 1
'Benzenepropanoic acid, 2-hydroxy-' synonym bmse000331 1
3-(2-Hydroxyphenyl)propanoate synonym bmse000331 1
3-(2-hydroxyphenyl)propanoate synonym bmse000331 1
'o-Hydroxyphenylpropionic acid' synonym bmse000331 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/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) INCHI na na bmse000331 1
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) INCHI ALATIS 3.003 bmse000331 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
'3-(2-hydroxyphenyl)propanoic acid' PUBCHEM_IUPAC_NAME bmse000331 1
'3-(2-hydroxyphenyl)propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000331 1
'3-(2-hydroxyphenyl)propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000331 1
'3-(2-hydroxyphenyl)propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000331 1
'3-(2-hydroxyphenyl)propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000331 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1=CC=C(C(=C1)CCC(=O)O)O bmse000331 1
isomeric C1=CC=C(C(=C1)CCC(=O)O)O bmse000331 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
O10 O 2.5369 -0.8100 1 bmse000331 1
O11 O 6.0010 2.1900 2 bmse000331 1
O12 O 4.2690 2.1900 3 bmse000331 1
C5 C 4.2690 0.1900 4 bmse000331 1
C7 C 4.2690 -0.8100 5 bmse000331 1
C6 C 5.1350 0.6900 6 bmse000331 1
C8 C 3.4030 -1.3100 7 bmse000331 1
C3 C 5.1350 -1.3100 8 bmse000331 1
C4 C 3.4030 -2.3100 9 bmse000331 1
C1 C 5.1350 -2.3100 10 bmse000331 1
C2 C 4.2690 -2.8100 11 bmse000331 1
C9 C 5.1350 1.6900 12 bmse000331 1
H17 H 4.0569 0.7726 13 bmse000331 1
H18 H 3.6584 0.0823 14 bmse000331 1
H19 H 5.3471 0.1074 15 bmse000331 1
H20 H 5.7456 0.7977 16 bmse000331 1
H15 H 5.6719 -1.0000 17 bmse000331 1
H16 H 2.8660 -2.6200 18 bmse000331 1
H13 H 5.6719 -2.6200 19 bmse000331 1
H14 H 4.2690 -3.4300 20 bmse000331 1
H21 H 2.0000 -1.1200 21 bmse000331 1
H22 H 6.0010 2.8100 22 bmse000331 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O10 O1 BMRB bmse000331 1
O11 O2 BMRB bmse000331 1
O12 O3 BMRB bmse000331 1
C5 C4 BMRB bmse000331 1
C7 C5 BMRB bmse000331 1
C6 C6 BMRB bmse000331 1
C8 C7 BMRB bmse000331 1
C3 C8 BMRB bmse000331 1
C4 C9 BMRB bmse000331 1
C1 C10 BMRB bmse000331 1
C2 C11 BMRB bmse000331 1
C9 C12 BMRB bmse000331 1
H17 H13 BMRB bmse000331 1
H18 H14 BMRB bmse000331 1
H19 H15 BMRB bmse000331 1
H20 H16 BMRB bmse000331 1
H15 H17 BMRB bmse000331 1
H16 H18 BMRB bmse000331 1
H13 H19 BMRB bmse000331 1
H14 H20 BMRB bmse000331 1
H21 H21 BMRB bmse000331 1
H22 H22 BMRB bmse000331 1
O10 O10 ALATIS bmse000331 1
O11 O11 ALATIS bmse000331 1
O12 O12 ALATIS bmse000331 1
C5 C5 ALATIS bmse000331 1
C7 C7 ALATIS bmse000331 1
C6 C6 ALATIS bmse000331 1
C8 C8 ALATIS bmse000331 1
C3 C3 ALATIS bmse000331 1
C4 C4 ALATIS bmse000331 1
C1 C1 ALATIS bmse000331 1
C2 C2 ALATIS bmse000331 1
C9 C9 ALATIS bmse000331 1
H17 H17 ALATIS bmse000331 1
H18 H18 ALATIS bmse000331 1
H19 H19 ALATIS bmse000331 1
H20 H20 ALATIS bmse000331 1
H15 H15 ALATIS bmse000331 1
H16 H16 ALATIS bmse000331 1
H13 H13 ALATIS bmse000331 1
H14 H14 ALATIS bmse000331 1
H21 H21 ALATIS bmse000331 1
H22 H22 ALATIS bmse000331 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 O10 C8 bmse000331 1
2 covalent SING O10 H21 bmse000331 1
3 covalent SING O11 C9 bmse000331 1
4 covalent SING O11 H22 bmse000331 1
5 covalent DOUB O12 C9 bmse000331 1
6 covalent SING C5 C7 bmse000331 1
7 covalent SING C5 C6 bmse000331 1
8 covalent SING C5 H17 bmse000331 1
9 covalent SING C5 H18 bmse000331 1
10 covalent SING C7 C8 bmse000331 1
11 covalent DOUB C7 C3 bmse000331 1
12 covalent SING C6 C9 bmse000331 1
13 covalent SING C6 H19 bmse000331 1
14 covalent SING C6 H20 bmse000331 1
15 covalent DOUB C8 C4 bmse000331 1
16 covalent SING C3 C1 bmse000331 1
17 covalent SING C3 H15 bmse000331 1
18 covalent SING C4 C2 bmse000331 1
19 covalent SING C4 H16 bmse000331 1
20 covalent DOUB C1 C2 bmse000331 1
21 covalent SING C1 H13 bmse000331 1
22 covalent SING C2 H14 bmse000331 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 85165131 sid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no PubChem 873 cid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no PubChem 215100 sid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no PubChem 2936 sid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no PubChem 8145008 sid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no PubChem 4423 sid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no PubChem 7991516 sid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no PubChem 24864523 sid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no PubChem 16166487 sid '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no 'CAS Registry' 495-78-3 'registry number' '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no 'Thomson Pharma' 01418127 ? '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no ChemIDplus 000495783 ? '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no BioCyc MELILOTATE ? '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no ChEBI CHEBI:16104 ? '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no 'CambridgeSoft Corporation' 6136 ? '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no KEGG C01198 'compound ID' '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 1
no Sigma-Aldrich 393533_ALDRICH ? '3-(2-Hydroxyphenyl)propionic acid' 'matching entry' bmse000331 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 bmse000331 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000331
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_units
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 '3-(2-Hydroxyphenyl)propionic acid' 'natural abundance' 1 $3-(2-Hydroxyphenyl)propionic Solute 100 mM Sigma '3-(2-Hydroxyphenyl)propionic acid' bmse000331 1
2 D2O ? 1 ? Solvent 100 % ? ? bmse000331 1
3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000331 1
4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000331 1
5 DSS ? 1 ? Reference 500 uM ? ? bmse000331 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000331
_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 bmse000331 1
temperature 298 K bmse000331 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000331
_Software.ID 1
_Software.Name NMRPipe
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000331 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000331 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000331
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000331 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000331 2
Processing bmse000331 2
'Data analysis' bmse000331 2
'Peak picking' bmse000331 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000331
_Software.ID 3
_Software.Name NMRDraw
_Software.Version 2.3
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000331 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000331 3
'Peak picking' bmse000331 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID bmse000331
_Software.ID 4
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000331 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000331 4
'Peak picking' bmse000331 4
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 bmse000331
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000331
_Experiment_list.ID 1
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000331 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000331 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000331 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000331 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000331 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000331 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000331 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Directory_path
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000331 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000331 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000331 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000331 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000331 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000331 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000331 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000331 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000331 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000331 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000331 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000331 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000331 1
7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000331 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 bmse000331
_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 bmse000331 1
C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000331 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 bmse000331
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 bmse000331 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000331 1
3 '1D 13C' 1 $sample_1 bmse000331 1
4 '1D DEPT90' 1 $sample_1 bmse000331 1
5 '1D DEPT135' 1 $sample_1 bmse000331 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000331 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000331 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_2 bmse000331 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 C5 C 13 28.994 1 C4 bmse000331 1
2 1 1 1 C7 C 13 131.545 1 C5 bmse000331 1
3 1 1 1 C6 C 13 40.359 1 C6 bmse000331 1
4 1 1 1 C8 C 13 156.109 1 C7 bmse000331 1
5 1 1 1 C3 C 13 130.394 1 C8 bmse000331 1
6 1 1 1 C4 C 13 118.669 1 C9 bmse000331 1
7 1 1 1 C1 C 13 123.646 1 C10 bmse000331 1
8 1 1 1 C2 C 13 133.029 1 C11 bmse000331 1
9 1 1 1 C9 C 13 185.592 1 C12 bmse000331 1
10 1 1 1 H17 H 1 2.842 2 H13 bmse000331 1
11 1 1 1 H18 H 1 2.842 2 H14 bmse000331 1
12 1 1 1 H19 H 1 2.484 2 H15 bmse000331 1
13 1 1 1 H20 H 1 2.484 2 H16 bmse000331 1
14 1 1 1 H15 H 1 7.161 1 H17 bmse000331 1
15 1 1 1 H16 H 1 6.917 3 H18 bmse000331 1
16 1 1 1 H13 H 1 6.917 3 H19 bmse000331 1
17 1 1 1 H14 H 1 7.214 1 H20 bmse000331 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_1H
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H
_Spectral_peak_list.Entry_ID bmse000331
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 7002.80112044818 bmse000331 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 bmse000331 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000331 1
2 bmse000331 1
3 bmse000331 1
4 bmse000331 1
5 bmse000331 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 integration bmse000331 1
2 1 integration bmse000331 1
3 2 integration bmse000331 1
4 2 integration bmse000331 1
5 2 integration bmse000331 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 7.214 d bmse000331 1
2 1 7.161 t bmse000331 1
3 1 6.917 m bmse000331 1
4 1 2.842 t bmse000331 1
5 1 2.484 t bmse000331 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_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 7.214 1 1 1 H14 bmse000331 1
2 1 7.161 1 1 1 H15 bmse000331 1
3 1 6.917 1 1 1 H16 bmse000331 1
3 1 6.917 1 1 1 H13 bmse000331 1
4 1 2.842 1 1 1 H17 bmse000331 1
4 1 2.842 1 1 1 H18 bmse000331 1
5 1 2.484 1 1 1 H19 bmse000331 1
5 1 2.484 1 1 1 H20 bmse000331 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000331 1
2 bmse000331 1
3 bmse000331 1
4 bmse000331 1
5 bmse000331 1
6 bmse000331 1
7 bmse000331 1
8 bmse000331 1
9 bmse000331 1
10 bmse000331 1
11 bmse000331 1
12 bmse000331 1
13 bmse000331 1
14 bmse000331 1
15 bmse000331 1
16 bmse000331 1
17 bmse000331 1
18 bmse000331 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 24.207 Height bmse000331 1
2 26.907 Height bmse000331 1
3 11.787 Height bmse000331 1
4 11.536 Height bmse000331 1
5 23.924 Height bmse000331 1
6 15.179 Height bmse000331 1
7 14.075 Height bmse000331 1
8 16.979 Height bmse000331 1
9 30.227 Height bmse000331 1
10 15.685 Height bmse000331 1
11 26.136 Height bmse000331 1
12 22.250 Height bmse000331 1
13 42.115 Height bmse000331 1
14 89.785 Height bmse000331 1
15 50.100 Height bmse000331 1
16 52.806 Height bmse000331 1
17 103.130 Height bmse000331 1
18 49.772 Height bmse000331 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 7.220 bmse000331 1
2 1 7.206 bmse000331 1
3 1 7.178 bmse000331 1
4 1 7.174 bmse000331 1
5 1 7.162 bmse000331 1
6 1 7.147 bmse000331 1
7 1 7.144 bmse000331 1
8 1 6.947 bmse000331 1
9 1 6.931 bmse000331 1
10 1 6.917 bmse000331 1
11 1 6.908 bmse000331 1
12 1 6.892 bmse000331 1
13 1 2.857 bmse000331 1
14 1 2.842 bmse000331 1
15 1 2.827 bmse000331 1
16 1 2.498 bmse000331 1
17 1 2.484 bmse000331 1
18 1 2.469 bmse000331 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 bmse000331
_Spectral_peak_list.ID 2
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 30303.0303030303 bmse000331 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 bmse000331 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000331 2
2 bmse000331 2
3 bmse000331 2
4 bmse000331 2
5 bmse000331 2
6 bmse000331 2
7 bmse000331 2
8 bmse000331 2
9 bmse000331 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 185.592 s bmse000331 2
2 1 156.109 s bmse000331 2
3 1 133.029 s bmse000331 2
4 1 131.545 s bmse000331 2
5 1 130.394 s bmse000331 2
6 1 123.646 s bmse000331 2
7 1 118.669 s bmse000331 2
8 1 40.359 s bmse000331 2
9 1 28.994 s bmse000331 2
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_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 1 185.592 1 1 1 C9 bmse000331 2
2 1 156.109 1 1 1 C8 bmse000331 2
3 1 133.029 1 1 1 C2 bmse000331 2
4 1 131.545 1 1 1 C7 bmse000331 2
5 1 130.394 1 1 1 C3 bmse000331 2
6 1 123.646 1 1 1 C1 bmse000331 2
7 1 118.669 1 1 1 C4 bmse000331 2
8 1 40.359 1 1 1 C6 bmse000331 2
9 1 28.994 1 1 1 C5 bmse000331 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000331 2
2 bmse000331 2
3 bmse000331 2
4 bmse000331 2
5 bmse000331 2
6 bmse000331 2
7 bmse000331 2
8 bmse000331 2
9 bmse000331 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 34.323 Height bmse000331 2
2 39.282 Height bmse000331 2
3 104.280 Height bmse000331 2
4 51.188 Height bmse000331 2
5 89.905 Height bmse000331 2
6 82.009 Height bmse000331 2
7 96.572 Height bmse000331 2
8 103.896 Height bmse000331 2
9 106.389 Height bmse000331 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 1 185.607 bmse000331 2
2 1 156.123 bmse000331 2
3 1 133.044 bmse000331 2
4 1 131.559 bmse000331 2
5 1 130.410 bmse000331 2
6 1 123.662 bmse000331 2
7 1 118.681 bmse000331 2
8 1 40.379 bmse000331 2
9 1 29.020 bmse000331 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 bmse000331
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 28943.5600578871 bmse000331 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 bmse000331 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000331 3
2 bmse000331 3
3 bmse000331 3
4 bmse000331 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 1 133.016 s bmse000331 3
2 1 130.387 s bmse000331 3
3 1 123.633 s bmse000331 3
4 1 118.658 s bmse000331 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_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 1 133.016 1 1 1 C2 bmse000331 3
2 1 130.387 1 1 1 C3 bmse000331 3
3 1 123.633 1 1 1 C1 bmse000331 3
4 1 118.658 1 1 1 C4 bmse000331 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 bmse000331
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 28943.5600578871 bmse000331 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
2 $software_2 bmse000331 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000331 4
2 bmse000331 4
3 bmse000331 4
4 bmse000331 4
5 bmse000331 4
6 bmse000331 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Phase_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 133.016 positive s bmse000331 4
2 1 130.387 positive s bmse000331 4
3 1 123.633 positive s bmse000331 4
4 1 118.658 positive s bmse000331 4
5 1 40.347 negative s bmse000331 4
6 1 28.99 negative s bmse000331 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_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 1 133.016 1 1 1 C2 bmse000331 4
2 1 130.387 1 1 1 C3 bmse000331 4
3 1 123.633 1 1 1 C1 bmse000331 4
4 1 118.658 1 1 1 C4 bmse000331 4
5 1 40.347 1 1 1 C6 bmse000331 4
6 1 28.99 1 1 1 C5 bmse000331 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 bmse000331
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 6
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 6009.61538461538 bmse000331 5
2 C 13 'Full C' 22434.0998317442 bmse000331 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 bmse000331 5
3 $software_3 bmse000331 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000331 5
2 bmse000331 5
3 bmse000331 5
4 bmse000331 5
5 bmse000331 5
6 bmse000331 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 7.241 bmse000331 5
1 2 132.877 bmse000331 5
2 1 7.188 bmse000331 5
2 2 130.069 bmse000331 5
3 1 6.961 bmse000331 5
3 2 123.122 bmse000331 5
4 1 6.928 bmse000331 5
4 2 118.248 bmse000331 5
5 1 2.511 bmse000331 5
5 2 40.141 bmse000331 5
6 1 2.87 bmse000331 5
6 2 28.548 bmse000331 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_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 7.241 1 1 1 H14 bmse000331 5
1 2 132.877 1 1 1 C2 bmse000331 5
2 1 7.188 1 1 1 H15 bmse000331 5
2 2 130.069 1 1 1 C3 bmse000331 5
3 1 6.961 1 1 1 H16 bmse000331 5
3 1 6.961 1 1 1 H13 bmse000331 5
3 2 123.122 1 1 1 C1 bmse000331 5
4 1 6.928 1 1 1 H16 bmse000331 5
4 1 6.928 1 1 1 H13 bmse000331 5
4 2 118.248 1 1 1 C4 bmse000331 5
5 1 2.511 1 1 1 H19 bmse000331 5
5 1 2.511 1 1 1 H20 bmse000331 5
5 2 40.141 1 1 1 C6 bmse000331 5
6 1 2.87 1 1 1 H17 bmse000331 5
6 1 2.87 1 1 1 H18 bmse000331 5
6 2 28.548 1 1 1 C5 bmse000331 5
stop_
save_