data_bmse000788
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000788
_Entry.Title MOPS
_Entry.Version_type update
_Entry.Submission_date 2011-03-09
_Entry.Accession_date 2011-03-09
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-03-10
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1.0.46
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000788
_Entry.BMRB_internal_directory_name MOPS
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000788
2 Mark Anderson E. bmse000788
3 John Markley L. bmse000788
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 bmse000788
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000788
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 7 bmse000788
'1H chemical shifts' 14 bmse000788
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 . . 2011-03-10 2011-03-09 original BMRB 'Original spectra from MMC' bmse000788
2 . . 2011-04-04 2011-03-09 update BMRB 'Added Provenance tag to chem_comp' bmse000788
3 . . 2011-04-11 2011-03-09 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000788
4 . . 2011-07-14 2011-03-09 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000788
5 . . 2011-09-09 2011-03-09 update BMRB 'Brought up to date with latest Dictionary' bmse000788
6 . . 2011-12-14 2011-03-09 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000788
7 . . 2012-07-24 2011-03-09 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000788
8 . . 2012-09-13 2011-03-09 update BMRB 'Added PubChem SID 113284769 to database loop' bmse000788
9 . . 2012-09-18 2011-03-09 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000788
10 . . 2012-10-17 2011-03-09 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000788
11 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000788
12 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000788
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000788
_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. bmse000788 1
2 T. Barrett T. ? bmse000788 1
3 D. Benson D. A. bmse000788 1
4 S. Bryant S. H. bmse000788 1
5 K. Canese K. ? bmse000788 1
6 V. Chetvenin V. ? bmse000788 1
7 D. Church D. M. bmse000788 1
8 M. DiCuccio M. ? bmse000788 1
9 R. Edgar R. ? bmse000788 1
10 S. Federhen S. ? bmse000788 1
11 L. Geer L. Y. bmse000788 1
12 W. Helmberg W. ? bmse000788 1
13 Y. Kapustin Y. ? bmse000788 1
14 D. Kenton D. L. bmse000788 1
15 O. Khovayko O. ? bmse000788 1
16 D. Lipman D. J. bmse000788 1
17 T. Madden T. L. bmse000788 1
18 D. Maglott D. R. bmse000788 1
19 J. Ostell J. ? bmse000788 1
20 K. Pruitt K. D. bmse000788 1
21 G. Schuler G. D. bmse000788 1
22 L. Schriml L. M. bmse000788 1
23 E. Sequeira E. ? bmse000788 1
24 S. Sherry S. T. bmse000788 1
25 K. Sirotkin K. ? bmse000788 1
26 A. Souvorov A. ? bmse000788 1
27 G. Starchenko G. ? bmse000788 1
28 T. Suzek T. O. bmse000788 1
29 R. Tatusov R. ? bmse000788 1
30 T. Tatusova T. A. bmse000788 1
31 L. Bagner L. ? bmse000788 1
32 E. Yaschenko E. ? bmse000788 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000788
_Assembly.ID 1
_Assembly.Name 'MOPS '
_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 MOPS 1 $MOPS yes native no no bmse000788 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_MOPS
_Entity.Sf_category entity
_Entity.Sf_framecode MOPS
_Entity.Entry_ID bmse000788
_Entity.ID 1
_Entity.Name MOPS
_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 bmse000788 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 bmse000788
_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 $MOPS n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000788 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 bmse000788
_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 $MOPS 'chemical synthesis' bmse000788 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 bmse000788
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name 'MOPS '
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000788
_Chem_comp.PDB_code MPO
_Chem_comp.InChI_code InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C7 H15 N O4 S'
_Chem_comp.Formula_weight 209.2633
_Chem_comp.Formula_mono_iso_wt_nat 209.0721786651
_Chem_comp.Formula_mono_iso_wt_13C 216.0956625297
_Chem_comp.Formula_mono_iso_wt_15N 210.0692135583
_Chem_comp.Formula_mono_iso_wt_13C_15N 217.0926974229
_Chem_comp.Image_file_name bmse000788.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000788.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
MOPS synonym bmse000788 1
'3-(N-Morpholino)propanesulfonic acid' synonym bmse000788 1
'4-Morpholinepropanesulfonic acid' synonym bmse000788 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/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) INCHI na na bmse000788 1
InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) INCHI ALATIS 3.003 bmse000788 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-morpholin-4-ylpropane-1-sulfonic acid' PUBCHEM_IUPAC_NAME bmse000788 1
'3-morpholinopropane-1-sulfonic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000788 1
'3-morpholinopropane-1-sulfonic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000788 1
'3-(4-morpholinyl)-1-propanesulfonic acid' PUBCHEM_IUPAC_CAS_NAME bmse000788 1
'3-morpholin-4-ylpropane-1-sulfonic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000788 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1COCCN1CCCS(=O)(=O)O bmse000788 1
isomeric C1COCCN1CCCS(=O)(=O)O bmse000788 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
S13 S 2.8660 -1.9400 1 bmse000788 1
O12 O 4.5981 3.0600 2 bmse000788 1
O9 O 2.0000 -2.4400 3 bmse000788 1
O10 O 3.3660 -2.8060 4 bmse000788 1
O11 O 2.3660 -1.0740 5 bmse000788 1
N8 N 4.5981 1.0600 6 bmse000788 1
C2 C 4.5981 0.0600 7 bmse000788 1
C3 C 5.4641 1.5600 8 bmse000788 1
C4 C 3.7320 1.5600 9 bmse000788 1
C1 C 3.7320 -0.4400 10 bmse000788 1
C5 C 5.4641 2.5600 11 bmse000788 1
C6 C 3.7320 2.5600 12 bmse000788 1
C7 C 3.7320 -1.4400 13 bmse000788 1
H16 H 4.8101 -0.5226 14 bmse000788 1
H17 H 5.2087 0.1677 15 bmse000788 1
H18 H 5.6762 0.9774 16 bmse000788 1
H19 H 6.0747 1.6677 17 bmse000788 1
H20 H 3.1215 1.6677 18 bmse000788 1
H21 H 3.5200 0.9774 19 bmse000788 1
H14 H 3.5200 0.1426 20 bmse000788 1
H15 H 3.1215 -0.5477 21 bmse000788 1
H22 H 6.0747 2.4523 22 bmse000788 1
H23 H 5.6762 3.1426 23 bmse000788 1
H24 H 3.5200 3.1426 24 bmse000788 1
H25 H 3.1215 2.4523 25 bmse000788 1
H26 H 3.9441 -2.0226 26 bmse000788 1
H27 H 4.3426 -1.3323 27 bmse000788 1
H28 H 2.0000 -3.0600 28 bmse000788 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
S13 S1 BMRB bmse000788 1
O12 O2 BMRB bmse000788 1
O9 O3 BMRB bmse000788 1
O10 O4 BMRB bmse000788 1
O11 O5 BMRB bmse000788 1
N8 N6 BMRB bmse000788 1
C2 C7 BMRB bmse000788 1
C3 C8 BMRB bmse000788 1
C4 C9 BMRB bmse000788 1
C1 C10 BMRB bmse000788 1
C5 C11 BMRB bmse000788 1
C6 C12 BMRB bmse000788 1
C7 C13 BMRB bmse000788 1
H16 H14 BMRB bmse000788 1
H17 H15 BMRB bmse000788 1
H18 H16 BMRB bmse000788 1
H19 H17 BMRB bmse000788 1
H20 H18 BMRB bmse000788 1
H21 H19 BMRB bmse000788 1
H14 H20 BMRB bmse000788 1
H15 H21 BMRB bmse000788 1
H22 H22 BMRB bmse000788 1
H23 H23 BMRB bmse000788 1
H24 H24 BMRB bmse000788 1
H25 H25 BMRB bmse000788 1
H26 H26 BMRB bmse000788 1
H27 H27 BMRB bmse000788 1
H28 H28 BMRB bmse000788 1
S13 S13 ALATIS bmse000788 1
O12 O12 ALATIS bmse000788 1
O9 O9 ALATIS bmse000788 1
O10 O10 ALATIS bmse000788 1
O11 O11 ALATIS bmse000788 1
N8 N8 ALATIS bmse000788 1
C2 C2 ALATIS bmse000788 1
C3 C3 ALATIS bmse000788 1
C4 C4 ALATIS bmse000788 1
C1 C1 ALATIS bmse000788 1
C5 C5 ALATIS bmse000788 1
C6 C6 ALATIS bmse000788 1
C7 C7 ALATIS bmse000788 1
H16 H16 ALATIS bmse000788 1
H17 H17 ALATIS bmse000788 1
H18 H18 ALATIS bmse000788 1
H19 H19 ALATIS bmse000788 1
H20 H20 ALATIS bmse000788 1
H21 H21 ALATIS bmse000788 1
H14 H14 ALATIS bmse000788 1
H15 H15 ALATIS bmse000788 1
H22 H22 ALATIS bmse000788 1
H23 H23 ALATIS bmse000788 1
H24 H24 ALATIS bmse000788 1
H25 H25 ALATIS bmse000788 1
H26 H26 ALATIS bmse000788 1
H27 H27 ALATIS bmse000788 1
H28 H28 ALATIS bmse000788 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 S13 O9 bmse000788 1
2 covalent DOUB S13 O10 bmse000788 1
3 covalent DOUB S13 O11 bmse000788 1
4 covalent SING S13 C7 bmse000788 1
5 covalent SING O12 C5 bmse000788 1
6 covalent SING O12 C6 bmse000788 1
7 covalent SING O9 H28 bmse000788 1
8 covalent SING N8 C2 bmse000788 1
9 covalent SING N8 C3 bmse000788 1
10 covalent SING N8 C4 bmse000788 1
11 covalent SING C2 C1 bmse000788 1
12 covalent SING C2 H16 bmse000788 1
13 covalent SING C2 H17 bmse000788 1
14 covalent SING C3 C5 bmse000788 1
15 covalent SING C3 H18 bmse000788 1
16 covalent SING C3 H19 bmse000788 1
17 covalent SING C4 C6 bmse000788 1
18 covalent SING C4 H20 bmse000788 1
19 covalent SING C4 H21 bmse000788 1
20 covalent SING C1 C7 bmse000788 1
21 covalent SING C1 H14 bmse000788 1
22 covalent SING C1 H15 bmse000788 1
23 covalent SING C5 H22 bmse000788 1
24 covalent SING C5 H23 bmse000788 1
25 covalent SING C6 H24 bmse000788 1
26 covalent SING C6 H25 bmse000788 1
27 covalent SING C7 H26 bmse000788 1
28 covalent SING C7 H27 bmse000788 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 113284769 sid 'MOPS ' 'matching entry' bmse000788 1
yes PubChem 70807 cid MOPS 'matching entry' bmse000788 1
yes CAS 1132-61-2 ? MOPS 'matching entry' bmse000788 1
yes MMCD cq_14399 ? MOPS 'matching entry' bmse000788 1
yes MDL MFCD00006183 ? MOPS 'matching entry' bmse000788 1
no PubChem 26697186 sid MOPS 'matching entry' bmse000788 1
no PubChem 104250600 sid MOPS 'matching entry' bmse000788 1
no PubChem 24896628 sid MOPS 'matching entry' bmse000788 1
no Sigma-Aldrich M1254_SIGMA ? MOPS 'matching entry' bmse000788 1
no ChEBI CHEBI:44115 ? MOPS 'matching entry' bmse000788 1
no ChEMBL CHEMBL1234443 ? MOPS 'matching entry' bmse000788 1
no PDB MPO 'Chemical Component' MOPS 'matching entry' bmse000788 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 bmse000788 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000788
_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 MOPS 'natural abundance' 1 $MOPS Solute 100 mM 'research organics' '3[N-MORPHOLINO]PROPANE SULFONIC ACID' bmse000788 1
2 D2O ? ? ? Solvent 100 % ? ? bmse000788 1
3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000788 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000788 1
5 DSS ? ? ? Reference 500 uM ? ? bmse000788 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse000788
_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.Entry_ID
_Sample_component.Sample_ID
1 MOPS 'natural abundance' 1 $MOPS Solute 0.5 mM 'research organics' '3[N-MORPHOLINO]PROPANE SULFONIC ACID' bmse000788 2
2 D2O ? ? ? Solvent 100 % ? ? bmse000788 2
3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000788 2
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000788 2
5 DSS ? ? ? Reference 2.5 uM ? ? bmse000788 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID bmse000788
_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.Entry_ID
_Sample_component.Sample_ID
1 MOPS 'natural abundance' 1 $MOPS Solute 2.0 mM 'research organics' '3[N-MORPHOLINO]PROPANE SULFONIC ACID' bmse000788 3
2 D2O ? ? ? Solvent 100 % ? ? bmse000788 3
3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000788 3
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000788 3
5 DSS ? ? ? Reference 10 uM ? ? bmse000788 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 bmse000788
_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 bmse000788 1
temperature 298 K bmse000788 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000788
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000788 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000788 1
Processing bmse000788 1
'Data analysis' bmse000788 1
'Peak picking' bmse000788 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000788
_Software.ID 2
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000788 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000788 2
'Peak picking' bmse000788 2
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 bmse000788
_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 bmse000788
_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 bmse000788 1
2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 1
3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 1
4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 1
5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 1
6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 1
7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 1
8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 1
9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 1
10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000788 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' bmse000788 1
1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000788 1
1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000788 1
2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000788 1
2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000788 1
2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000788 1
3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000788 1
3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000788 1
3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000788 1
4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000788 1
4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000788 1
4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000788 1
5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000788 1
5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000788 1
5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000788 1
6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000788 1
6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000788 1
7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000788 1
7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000788 1
7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000788 1
8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000788 1
8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000788 1
8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000788 1
9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000788 1
9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000788 1
9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000788 1
10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000788 1
10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000788 1
10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000788 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 bmse000788
_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 bmse000788 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000788 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 bmse000788
_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 bmse000788 1
2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000788 1
3 '1D 1H' 1 $sample_1 bmse000788 1
4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000788 1
5 '1D 13C' 1 $sample_1 bmse000788 1
6 '1D DEPT90' 1 $sample_1 bmse000788 1
7 '1D DEPT135' 1 $sample_1 bmse000788 1
8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000788 1
9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000788 1
10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000788 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 bmse000788 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 C2 C 13 58.779 1 C7 bmse000788 1
2 1 1 1 C3 C 13 54.753 1 C8 bmse000788 1
3 1 1 1 C4 C 13 54.753 1 C9 bmse000788 1
4 1 1 1 C1 C 13 22.589 1 C10 bmse000788 1
5 1 1 1 C5 C 13 67.646 1 C11 bmse000788 1
6 1 1 1 C6 C 13 67.646 1 C12 bmse000788 1
7 1 1 1 C7 C 13 51.057 1 C13 bmse000788 1
8 1 1 1 H16 H 1 2.964 4 H14 bmse000788 1
9 1 1 1 H17 H 1 2.964 4 H15 bmse000788 1
10 1 1 1 H18 H 1 2.964 4 H16 bmse000788 1
11 1 1 1 H19 H 1 2.964 4 H17 bmse000788 1
12 1 1 1 H20 H 1 2.964 4 H18 bmse000788 1
13 1 1 1 H21 H 1 2.964 4 H19 bmse000788 1
14 1 1 1 H14 H 1 2.076 1 H20 bmse000788 1
15 1 1 1 H15 H 1 2.076 1 H21 bmse000788 1
16 1 1 1 H22 H 1 3.871 1 H22 bmse000788 1
17 1 1 1 H23 H 1 3.871 1 H23 bmse000788 1
18 1 1 1 H24 H 1 3.871 1 H24 bmse000788 1
19 1 1 1 H25 H 1 3.871 1 H25 bmse000788 1
20 1 1 1 H26 H 1 2.964 4 H26 bmse000788 1
21 1 1 1 H27 H 1 2.964 4 H27 bmse000788 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 8 bmse000788 1
1 9 bmse000788 1
1 10 bmse000788 1
1 11 bmse000788 1
1 12 bmse000788 1
1 13 bmse000788 1
1 20 bmse000788 1
1 21 bmse000788 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 bmse000788
_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 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 bmse000788 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 bmse000788 1
2 $software_2 bmse000788 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000788 1
2 bmse000788 1
3 bmse000788 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 2 0.5 integration bmse000788 1
2 4 0.5 integration bmse000788 1
3 1 0.5 integration bmse000788 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 3.871 t bmse000788 1
2 1 2.964 m bmse000788 1
3 1 2.076 m bmse000788 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 3.871 1 1 1 1 H22 bmse000788 1
1 1 3.871 1 1 1 1 H23 bmse000788 1
1 1 3.871 1 1 1 1 H24 bmse000788 1
1 1 3.871 1 1 1 1 H25 bmse000788 1
2 1 2.964 1 1 1 1 H16 bmse000788 1
2 1 2.964 1 1 1 1 H17 bmse000788 1
2 1 2.964 1 1 1 1 H18 bmse000788 1
2 1 2.964 1 1 1 1 H19 bmse000788 1
2 1 2.964 1 1 1 1 H20 bmse000788 1
2 1 2.964 1 1 1 1 H21 bmse000788 1
2 1 2.964 1 1 1 1 H26 bmse000788 1
2 1 2.964 1 1 1 1 H27 bmse000788 1
3 1 2.076 1 1 1 1 H14 bmse000788 1
3 1 2.076 1 1 1 1 H15 bmse000788 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000788 1
2 bmse000788 1
3 bmse000788 1
4 bmse000788 1
5 bmse000788 1
6 bmse000788 1
7 bmse000788 1
8 bmse000788 1
9 bmse000788 1
10 bmse000788 1
11 bmse000788 1
12 bmse000788 1
13 bmse000788 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 40.463 Height bmse000788 1
2 59.130 Height bmse000788 1
3 41.928 Height bmse000788 1
4 51.957 Height bmse000788 1
5 54.946 Height bmse000788 1
6 44.912 Height bmse000788 1
7 29.325 Height bmse000788 1
8 23.288 Height bmse000788 1
9 6.867 Height bmse000788 1
10 16.950 Height bmse000788 1
11 23.976 Height bmse000788 1
12 15.700 Height bmse000788 1
13 6.046 Height bmse000788 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 3.878 bmse000788 1
2 1 3.870 bmse000788 1
3 1 2.989 bmse000788 1
4 1 2.976 bmse000788 1
5 1 2.962 bmse000788 1
6 1 2.946 bmse000788 1
7 1 2.940 bmse000788 1
8 1 2.923 bmse000788 1
9 1 2.105 bmse000788 1
10 1 2.089 bmse000788 1
11 1 2.074 bmse000788 1
12 1 2.058 bmse000788 1
13 1 2.043 bmse000788 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 bmse000788
_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 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 bmse000788 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 bmse000788 2
2 $software_2 bmse000788 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000788 2
2 bmse000788 2
3 bmse000788 2
4 bmse000788 2
5 bmse000788 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 67.646 bmse000788 2
2 1 58.779 bmse000788 2
3 1 54.753 bmse000788 2
4 1 51.057 bmse000788 2
5 1 22.589 bmse000788 2
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 67.646 1 1 1 1 C5 bmse000788 2
1 1 67.646 1 1 1 1 C6 bmse000788 2
2 1 58.779 1 1 1 1 C2 bmse000788 2
3 1 54.753 1 1 1 1 C3 bmse000788 2
3 1 54.753 1 1 1 1 C4 bmse000788 2
4 1 51.057 1 1 1 1 C7 bmse000788 2
5 1 22.589 1 1 1 1 C1 bmse000788 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000788 2
2 bmse000788 2
3 bmse000788 2
4 bmse000788 2
5 bmse000788 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 99.809 Height bmse000788 2
2 51.017 Height bmse000788 2
3 78.960 Height bmse000788 2
4 71.940 Height bmse000788 2
5 69.641 Height bmse000788 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 67.657 bmse000788 2
2 1 58.797 bmse000788 2
3 1 54.765 bmse000788 2
4 1 51.078 bmse000788 2
5 1 22.606 bmse000788 2
stop_
save_
save_spectral_peak_DEPT_135
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135
_Spectral_peak_list.Entry_ID bmse000788
_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 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 bmse000788 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 bmse000788 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000788 3
2 bmse000788 3
3 bmse000788 3
4 bmse000788 3
5 bmse000788 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Phase_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 67.661 negative bmse000788 3
2 1 58.784 negative bmse000788 3
3 1 54.761 negative bmse000788 3
4 1 51.066 negative bmse000788 3
5 1 22.599 negative bmse000788 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 67.661 1 1 1 1 C5 bmse000788 3
1 1 67.661 1 1 1 1 C6 bmse000788 3
2 1 58.784 1 1 1 1 C2 bmse000788 3
3 1 54.761 1 1 1 1 C3 bmse000788 3
3 1 54.761 1 1 1 1 C4 bmse000788 3
4 1 51.066 1 1 1 1 C7 bmse000788 3
5 1 22.599 1 1 1 1 C1 bmse000788 3
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 bmse000788
_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 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 bmse000788 4
2 C 13 'Full C' 18854.049891114 bmse000788 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 bmse000788 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000788 4
2 bmse000788 4
3 bmse000788 4
4 bmse000788 4
5 bmse000788 4
6 bmse000788 4
7 bmse000788 4
8 bmse000788 4
9 bmse000788 4
10 bmse000788 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 3.869 1JCH bmse000788 4
1 2 67.673 1JCH bmse000788 4
2 1 2.931 1JCH bmse000788 4
2 2 58.811 1JCH bmse000788 4
3 1 2.978 1JCH bmse000788 4
3 2 54.952 1JCH bmse000788 4
4 1 2.959 1JCH bmse000788 4
4 2 51.021 1JCH bmse000788 4
5 1 2.069 1JCH bmse000788 4
5 2 22.659 1JCH bmse000788 4
6 1 3.870 LR bmse000788 4
6 2 54.804 LR bmse000788 4
7 1 2.975 LR bmse000788 4
7 2 67.776 LR bmse000788 4
8 1 2.070 LR bmse000788 4
8 2 58.758 LR bmse000788 4
9 1 2.951 LR bmse000788 4
9 2 22.673 LR bmse000788 4
10 1 2.073 LR bmse000788 4
10 2 51.134 LR bmse000788 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 3.869 1 1 1 1 H22 bmse000788 4
1 1 3.869 1 1 1 1 H23 bmse000788 4
1 1 3.869 1 1 1 1 H24 bmse000788 4
1 1 3.869 1 1 1 1 H25 bmse000788 4
1 2 67.673 1 1 1 1 C5 bmse000788 4
1 2 67.673 1 1 1 1 C6 bmse000788 4
2 1 2.931 1 1 1 1 H16 bmse000788 4
2 1 2.931 1 1 1 1 H17 bmse000788 4
2 2 58.811 1 1 1 1 C2 bmse000788 4
3 1 2.978 1 1 1 1 H18 bmse000788 4
3 1 2.978 1 1 1 1 H19 bmse000788 4
3 1 2.978 1 1 1 1 H20 bmse000788 4
3 1 2.978 1 1 1 1 H21 bmse000788 4
3 2 54.952 1 1 1 1 C3 bmse000788 4
3 2 54.952 1 1 1 1 C4 bmse000788 4
4 1 2.959 1 1 1 1 H26 bmse000788 4
4 1 2.959 1 1 1 1 H27 bmse000788 4
4 2 51.021 1 1 1 1 C7 bmse000788 4
5 1 2.069 1 1 1 1 H14 bmse000788 4
5 1 2.069 1 1 1 1 H15 bmse000788 4
5 2 22.659 1 1 1 1 C1 bmse000788 4
6 1 3.870 1 1 1 1 H22 bmse000788 4
6 1 3.870 1 1 1 1 H23 bmse000788 4
6 1 3.870 1 1 1 1 H24 bmse000788 4
6 1 3.870 1 1 1 1 H25 bmse000788 4
6 2 54.804 1 1 1 1 C3 bmse000788 4
6 2 54.804 1 1 1 1 C4 bmse000788 4
7 1 2.975 1 1 1 1 H18 bmse000788 4
7 1 2.975 1 1 1 1 H19 bmse000788 4
7 1 2.975 1 1 1 1 H20 bmse000788 4
7 1 2.975 1 1 1 1 H21 bmse000788 4
7 2 67.776 1 1 1 1 C5 bmse000788 4
7 2 67.776 1 1 1 1 C6 bmse000788 4
8 1 2.070 1 1 1 1 H14 bmse000788 4
8 1 2.070 1 1 1 1 H15 bmse000788 4
8 2 58.758 1 1 1 1 C2 bmse000788 4
9 1 2.951 1 1 1 1 H16 bmse000788 4
9 1 2.951 1 1 1 1 H17 bmse000788 4
9 1 2.951 1 1 1 1 H18 bmse000788 4
9 1 2.951 1 1 1 1 H19 bmse000788 4
9 1 2.951 1 1 1 1 H20 bmse000788 4
9 1 2.951 1 1 1 1 H21 bmse000788 4
9 1 2.951 1 1 1 1 H26 bmse000788 4
9 1 2.951 1 1 1 1 H27 bmse000788 4
9 2 22.673 1 1 1 1 C1 bmse000788 4
10 1 2.073 1 1 1 1 H14 bmse000788 4
10 1 2.073 1 1 1 1 H15 bmse000788 4
10 2 51.134 1 1 1 1 C7 bmse000788 4
stop_
save_