data_bmse000247
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000247
_Entry.Title D_glucosamine
_Entry.Version_type update
_Entry.Submission_date 2006-02-23
_Entry.Accession_date 2006-02-23
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2006-02-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000247
_Entry.BMRB_internal_directory_name D_glucosamine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Qiu Cui ? bmse000247
2 Ian Lewis ? bmse000247
3 Mark Anderson E. bmse000247
4 John Markley L. bmse000247
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 bmse000247
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000247
2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000247
3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000247
4 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000247
5 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000247
6 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000247
7 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000247
8 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000247
9 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000247
10 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000247
11 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000247
12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000247
13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000247
14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000247
15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000247
16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000247
17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000247
18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 111677736 to database loop' bmse000247
19 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000247
20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000247
21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000247
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000247
_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. bmse000247 1
2 T. Barrett T. ? bmse000247 1
3 D. Benson D. A. bmse000247 1
4 S. Bryant S. H. bmse000247 1
5 K. Canese K. ? bmse000247 1
6 V. Chetvenin V. ? bmse000247 1
7 D. Church D. M. bmse000247 1
8 M. DiCuccio M. ? bmse000247 1
9 R. Edgar R. ? bmse000247 1
10 S. Federhen S. ? bmse000247 1
11 L. Geer L. Y. bmse000247 1
12 W. Helmberg W. ? bmse000247 1
13 Y. Kapustin Y. ? bmse000247 1
14 D. Kenton D. L. bmse000247 1
15 O. Khovayko O. ? bmse000247 1
16 D. Lipman D. J. bmse000247 1
17 T. Madden T. L. bmse000247 1
18 D. Maglott D. R. bmse000247 1
19 J. Ostell J. ? bmse000247 1
20 K. Pruitt K. D. bmse000247 1
21 G. Schuler G. D. bmse000247 1
22 L. Schriml L. M. bmse000247 1
23 E. Sequeira E. ? bmse000247 1
24 S. Sherry S. T. bmse000247 1
25 K. Sirotkin K. ? bmse000247 1
26 A. Souvorov A. ? bmse000247 1
27 G. Starchenko G. ? bmse000247 1
28 T. Suzek T. O. bmse000247 1
29 R. Tatusov R. ? bmse000247 1
30 T. Tatusova T. A. bmse000247 1
31 L. Bagner L. ? bmse000247 1
32 E. Yaschenko E. ? bmse000247 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000247
_Assembly.ID 1
_Assembly.Name D-Glucosamine
_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_glucosamine 1 $D_glucosamine yes native no no bmse000247 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_D_glucosamine
_Entity.Sf_category entity
_Entity.Sf_framecode D_glucosamine
_Entity.Entry_ID bmse000247
_Entity.ID 1
_Entity.Name D-Glucosamine
_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 bmse000247 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 bmse000247
_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_glucosamine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000247 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 bmse000247
_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_glucosamine 'chemical synthesis' bmse000247 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 bmse000247
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name D-Glucosamine
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H13 N O5'
_Chem_comp.Formula_weight 179.1711200000
_Chem_comp.Formula_mono_iso_wt_nat 179.079372533
_Chem_comp.Formula_mono_iso_wt_13C 185.09950156
_Chem_comp.Formula_mono_iso_wt_15N 180.076407426
_Chem_comp.Formula_mono_iso_wt_13C_15N 186.096536453
_Chem_comp.Image_file_name bmse000247.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000247.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-Glucosamine synonym bmse000247 1
'D-Glucose, 2-amino-2-deoxy-' synonym bmse000247 1
GLUCOSAMINE synonym bmse000247 1
beta-D-Glucosamine synonym bmse000247 1
2-Amino-2-deoxyglucose synonym bmse000247 1
Chitosamine synonym bmse000247 1
2-Amino-2-deoxy-D-glucose synonym bmse000247 1
'Glucosamine [USAN:INN]' synonym bmse000247 1
2-Amino-2-deoxy-beta-D-glucopyranose synonym bmse000247 1
'Glucosaminum [INN-Latin]' synonym bmse000247 1
'Glucosamina [INN-Spanish]' synonym bmse000247 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/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1
;
INCHI na na bmse000247 1
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 INCHI ALATIS 3.003 bmse000247 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,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol IUPAC bmse000247 1
(2R,3R,4R,5S,6R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol IUPAC_TRADITIONAL bmse000247 1
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol IUPAC_CAS bmse000247 1
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol IUPAC_OPENEYE bmse000247 1
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol IUPAC_SYSTEMATIC bmse000247 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@H]([C@@H](O1)O)N)O)O)O bmse000247 1
canonical C(C1C(C(C(C(O1)O)N)O)O)O bmse000247 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
C5 C 3.4030 0.9050 1 bmse000247 1
C3 C 4.2690 1.4050 2 bmse000247 1
C6 C 5.1350 0.9050 3 bmse000247 1
O12 O 5.1350 -0.0950 4 bmse000247 1
C2 C 4.2690 -0.5950 5 bmse000247 1
C4 C 3.4030 -0.0950 6 bmse000247 1
C1 C 4.2690 -1.5950 7 bmse000247 1
O8 O 5.1350 -2.0950 8 bmse000247 1
O10 O 2.5369 1.4050 9 bmse000247 1
O9 O 2.5369 -0.5950 10 bmse000247 1
N7 N 4.2690 2.4050 11 bmse000247 1
O11 O 6.0010 1.4050 12 bmse000247 1
H18 H 3.4030 1.5250 13 bmse000247 1
H16 H 4.8059 1.7150 14 bmse000247 1
H19 H 5.1350 1.5250 15 bmse000247 1
H15 H 4.8059 -0.9050 16 bmse000247 1
H17 H 2.8660 0.2150 17 bmse000247 1
H13 H 3.6584 -1.4873 18 bmse000247 1
H14 H 4.0569 -2.1776 19 bmse000247 1
H22 H 5.1350 -2.7150 20 bmse000247 1
H24 H 2.0000 1.0950 21 bmse000247 1
H23 H 2.5369 -1.2150 22 bmse000247 1
H20 H 4.8059 2.7150 23 bmse000247 1
H21 H 3.7321 2.7150 24 bmse000247 1
H25 H 6.5380 1.0950 25 bmse000247 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C5 C1 BMRB bmse000247 1
C3 C2 BMRB bmse000247 1
C6 C3 BMRB bmse000247 1
O12 O4 BMRB bmse000247 1
C2 C5 BMRB bmse000247 1
C4 C6 BMRB bmse000247 1
C1 C7 BMRB bmse000247 1
O8 O8 BMRB bmse000247 1
O10 O9 BMRB bmse000247 1
O9 O10 BMRB bmse000247 1
N7 N11 BMRB bmse000247 1
O11 O12 BMRB bmse000247 1
H18 H13 BMRB bmse000247 1
H16 H14 BMRB bmse000247 1
H19 H15 BMRB bmse000247 1
H15 H16 BMRB bmse000247 1
H17 H17 BMRB bmse000247 1
H13 H18 BMRB bmse000247 1
H14 H19 BMRB bmse000247 1
H22 H20 BMRB bmse000247 1
H24 H21 BMRB bmse000247 1
H23 H22 BMRB bmse000247 1
H20 H23 BMRB bmse000247 1
H21 H24 BMRB bmse000247 1
H25 H25 BMRB bmse000247 1
C5 C5 ALATIS bmse000247 1
C3 C3 ALATIS bmse000247 1
C6 C6 ALATIS bmse000247 1
O12 O12 ALATIS bmse000247 1
C2 C2 ALATIS bmse000247 1
C4 C4 ALATIS bmse000247 1
C1 C1 ALATIS bmse000247 1
O8 O8 ALATIS bmse000247 1
O10 O10 ALATIS bmse000247 1
O9 O9 ALATIS bmse000247 1
N7 N7 ALATIS bmse000247 1
O11 O11 ALATIS bmse000247 1
H18 H18 ALATIS bmse000247 1
H16 H16 ALATIS bmse000247 1
H19 H19 ALATIS bmse000247 1
H15 H15 ALATIS bmse000247 1
H17 H17 ALATIS bmse000247 1
H13 H13 ALATIS bmse000247 1
H14 H14 ALATIS bmse000247 1
H22 H22 ALATIS bmse000247 1
H24 H24 ALATIS bmse000247 1
H23 H23 ALATIS bmse000247 1
H20 H20 ALATIS bmse000247 1
H21 H21 ALATIS bmse000247 1
H25 H25 ALATIS bmse000247 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 C5 C3 bmse000247 1
2 covalent SING C5 C4 bmse000247 1
3 covalent SING C5 O10 bmse000247 1
4 covalent SING C5 H18 bmse000247 1
5 covalent SING C3 C6 bmse000247 1
6 covalent SING C3 N7 bmse000247 1
7 covalent SING C3 H16 bmse000247 1
8 covalent SING C6 O12 bmse000247 1
9 covalent SING C6 O11 bmse000247 1
10 covalent SING C6 H19 bmse000247 1
11 covalent SING O12 C2 bmse000247 1
12 covalent SING C2 C4 bmse000247 1
13 covalent SING C2 C1 bmse000247 1
14 covalent SING C2 H15 bmse000247 1
15 covalent SING C4 O9 bmse000247 1
16 covalent SING C4 H17 bmse000247 1
17 covalent SING C1 O8 bmse000247 1
18 covalent SING C1 H13 bmse000247 1
19 covalent SING C1 H14 bmse000247 1
20 covalent SING O8 H22 bmse000247 1
21 covalent SING O10 H24 bmse000247 1
22 covalent SING O9 H23 bmse000247 1
23 covalent SING N7 H20 bmse000247 1
24 covalent SING N7 H21 bmse000247 1
25 covalent SING O11 H25 bmse000247 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 111677736 sid D-Glucosamine 'matching entry' bmse000247 1
no PubChem 10546 sid D-Glucosamine 'matching entry' bmse000247 1
no PubChem 161872 sid D-Glucosamine 'matching entry' bmse000247 1
no PubChem 18897 cid D-Glucosamine 'matching entry' bmse000247 1
no PubChem 3623 sid D-Glucosamine 'matching entry' bmse000247 1
no PubChem 439213 cid D-Glucosamine 'matching entry' bmse000247 1
no KEGG C00329 'compound ID' D-Glucosamine 'matching entry' bmse000247 1
no 'CAS Registry' 3416-24-8 'registry number' D-Glucosamine 'matching entry' bmse000247 1
no 'CAS Registry' 2351-15-7 'registry number' D-Glucosamine 'matching entry' bmse000247 1
no 'CAS Registry' 58-87-7 'registry number' D-Glucosamine 'matching entry' bmse000247 1
no 'CAS Registry' 58267-75-7 'registry number' D-Glucosamine 'matching entry' bmse000247 1
no CHEBI 17315 ? D-Glucosamine 'matching entry' bmse000247 1
no EINECS 222-311-2 ? D-Glucosamine 'matching entry' bmse000247 1
no 'Beilstein Handbook Reference' 4-04-00-02017 ? D-Glucosamine 'matching entry' bmse000247 1
no PDB GCS 'Chemical Component' D-Glucosamine 'matching entry' bmse000247 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 bmse000247 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000247
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_units
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 D-Glucosamine 'natural abundance' 1 $D_glucosamine Solute 100 mM Acros 'D-Glucosamine hydrochloride' 119900100 bmse000247 1
2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000247 1
3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000247 1
4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000247 1
5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000247 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 bmse000247
_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 bmse000247 1
temperature 298 K bmse000247 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000247
_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' bmse000247 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000247 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000247
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000247 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000247 2
Processing bmse000247 2
'Data analysis' bmse000247 2
'Peak picking' bmse000247 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000247
_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' bmse000247 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000247 3
'Peak picking' bmse000247 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_400
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_400
_NMR_spectrometer.Entry_ID bmse000247
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 400
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000247
_Experiment_list.ID 1
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 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' bmse000247 1
1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1
2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1
3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1
4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1
5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1
6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000247 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 bmse000247
_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 bmse000247 1
C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000247 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 bmse000247
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 4807.69230769231 bmse000247 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 bmse000247 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000247 1
2 bmse000247 1
3 bmse000247 1
4 bmse000247 1
5 bmse000247 1
6 bmse000247 1
7 bmse000247 1
8 bmse000247 1
9 bmse000247 1
10 bmse000247 1
11 bmse000247 1
12 bmse000247 1
13 bmse000247 1
14 bmse000247 1
15 bmse000247 1
16 bmse000247 1
17 bmse000247 1
18 bmse000247 1
19 bmse000247 1
20 bmse000247 1
21 bmse000247 1
22 bmse000247 1
23 bmse000247 1
24 bmse000247 1
25 bmse000247 1
26 bmse000247 1
27 bmse000247 1
28 bmse000247 1
29 bmse000247 1
30 bmse000247 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 10.64 Height bmse000247 1
2 10.77 Height bmse000247 1
3 15.87 Height bmse000247 1
4 4.06 Height bmse000247 1
5 9.30 Height bmse000247 1
6 11.77 Height bmse000247 1
7 12.50 Height bmse000247 1
8 6.55 Height bmse000247 1
9 8.21 Height bmse000247 1
10 6.62 Height bmse000247 1
11 3.72 Height bmse000247 1
12 5.75 Height bmse000247 1
13 4.91 Height bmse000247 1
14 3.02 Height bmse000247 1
15 3.29 Height bmse000247 1
16 3.24 Height bmse000247 1
17 5.40 Height bmse000247 1
18 4.50 Height bmse000247 1
19 1.81 Height bmse000247 1
20 8.58 Height bmse000247 1
21 10.47 Height bmse000247 1
22 7.71 Height bmse000247 1
23 2.18 Height bmse000247 1
24 6.05 Height bmse000247 1
25 6.07 Height bmse000247 1
26 5.61 Height bmse000247 1
27 5.54 Height bmse000247 1
28 4.02 Height bmse000247 1
29 5.03 Height bmse000247 1
30 3.62 Height bmse000247 1
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 5.4155 bmse000247 1
2 1 5.4068 bmse000247 1
3 1 4.8351 bmse000247 1
4 1 3.9110 bmse000247 1
5 1 3.8842 bmse000247 1
6 1 3.8605 bmse000247 1
7 1 3.8315 bmse000247 1
8 1 3.8124 bmse000247 1
9 1 3.7991 bmse000247 1
10 1 3.7861 bmse000247 1
11 1 3.7680 bmse000247 1
12 1 3.7585 bmse000247 1
13 1 3.7453 bmse000247 1
14 1 3.7281 bmse000247 1
15 1 3.7144 bmse000247 1
16 1 3.6169 bmse000247 1
17 1 3.5949 bmse000247 1
18 1 3.5694 bmse000247 1
19 1 3.5165 bmse000247 1
20 1 3.4900 bmse000247 1
21 1 3.4650 bmse000247 1
22 1 3.4385 bmse000247 1
23 1 3.4135 bmse000247 1
24 1 3.2157 bmse000247 1
25 1 3.2068 bmse000247 1
26 1 3.1894 bmse000247 1
27 1 3.1804 bmse000247 1
28 1 2.8831 bmse000247 1
29 1 2.8618 bmse000247 1
30 1 2.8363 bmse000247 1
stop_
save_
save_spectral_peak_HH_TOCSY
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY
_Spectral_peak_list.Entry_ID bmse000247
_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 2
_Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY'
_Spectral_peak_list.Number_of_spectral_dimensions 2
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 4807.69230769231 bmse000247 2
2 H 1 'Full H' 1320.43706466841 bmse000247 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 bmse000247 2
3 $software_3 bmse000247 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000247 2
2 bmse000247 2
3 bmse000247 2
4 bmse000247 2
5 bmse000247 2
6 bmse000247 2
7 bmse000247 2
8 bmse000247 2
9 bmse000247 2
10 bmse000247 2
11 bmse000247 2
12 bmse000247 2
13 bmse000247 2
14 bmse000247 2
15 bmse000247 2
16 bmse000247 2
17 bmse000247 2
18 bmse000247 2
19 bmse000247 2
20 bmse000247 2
21 bmse000247 2
22 bmse000247 2
23 bmse000247 2
24 bmse000247 2
25 bmse000247 2
26 bmse000247 2
27 bmse000247 2
28 bmse000247 2
29 bmse000247 2
30 bmse000247 2
31 bmse000247 2
32 bmse000247 2
33 bmse000247 2
34 bmse000247 2
35 bmse000247 2
36 bmse000247 2
37 bmse000247 2
38 bmse000247 2
39 bmse000247 2
40 bmse000247 2
41 bmse000247 2
42 bmse000247 2
43 bmse000247 2
44 bmse000247 2
45 bmse000247 2
46 bmse000247 2
47 bmse000247 2
48 bmse000247 2
49 bmse000247 2
50 bmse000247 2
51 bmse000247 2
52 bmse000247 2
53 bmse000247 2
54 bmse000247 2
55 bmse000247 2
56 bmse000247 2
57 bmse000247 2
58 bmse000247 2
59 bmse000247 2
60 bmse000247 2
61 bmse000247 2
62 bmse000247 2
63 bmse000247 2
64 bmse000247 2
65 bmse000247 2
66 bmse000247 2
67 bmse000247 2
68 bmse000247 2
69 bmse000247 2
70 bmse000247 2
71 bmse000247 2
72 bmse000247 2
73 bmse000247 2
74 bmse000247 2
75 bmse000247 2
76 bmse000247 2
77 bmse000247 2
78 bmse000247 2
79 bmse000247 2
80 bmse000247 2
81 bmse000247 2
82 bmse000247 2
83 bmse000247 2
84 bmse000247 2
85 bmse000247 2
86 bmse000247 2
87 bmse000247 2
88 bmse000247 2
89 bmse000247 2
90 bmse000247 2
91 bmse000247 2
92 bmse000247 2
93 bmse000247 2
94 bmse000247 2
95 bmse000247 2
96 bmse000247 2
97 bmse000247 2
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 5.856432e+06 Height bmse000247 2
1 3.734536e+07 Volume bmse000247 2
2 7.559451e+05 Height bmse000247 2
2 6.220087e+06 Volume bmse000247 2
3 2.632483e+05 Height bmse000247 2
3 4.878519e+05 Volume bmse000247 2
4 8.659112e+05 Height bmse000247 2
4 6.019821e+06 Volume bmse000247 2
5 2.117368e+05 Height bmse000247 2
5 4.066216e+05 Volume bmse000247 2
6 4.190227e+05 Height bmse000247 2
6 4.165598e+05 Volume bmse000247 2
7 1.083103e+06 Height bmse000247 2
7 8.149630e+06 Volume bmse000247 2
8 8.023526e+05 Height bmse000247 2
8 8.528235e+06 Volume bmse000247 2
9 5.996919e+05 Height bmse000247 2
9 3.521600e+06 Volume bmse000247 2
10 3.036947e+05 Height bmse000247 2
10 8.728701e+05 Volume bmse000247 2
11 5.303124e+05 Height bmse000247 2
11 4.089671e+06 Volume bmse000247 2
12 2.040660e+05 Height bmse000247 2
12 1.930757e+05 Volume bmse000247 2
13 1.164065e+06 Height bmse000247 2
13 7.629043e+06 Volume bmse000247 2
14 9.192849e+05 Height bmse000247 2
14 6.949516e+06 Volume bmse000247 2
15 6.142132e+05 Height bmse000247 2
15 2.685959e+06 Volume bmse000247 2
16 4.495556e+05 Height bmse000247 2
16 5.191397e+06 Volume bmse000247 2
17 8.608679e+07 Height bmse000247 2
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18 1.953918e+05 Height bmse000247 2
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20 3.990601e+05 Height bmse000247 2
20 2.309529e+06 Volume bmse000247 2
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21 3.284782e+07 Volume bmse000247 2
22 1.081961e+06 Height bmse000247 2
22 6.444175e+06 Volume bmse000247 2
23 9.092551e+05 Height bmse000247 2
23 1.059936e+07 Volume bmse000247 2
24 5.148098e+06 Height bmse000247 2
24 5.013231e+07 Volume bmse000247 2
25 1.198151e+06 Height bmse000247 2
25 1.040363e+07 Volume bmse000247 2
26 1.405987e+06 Height bmse000247 2
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27 2.763812e+05 Height bmse000247 2
27 2.715052e+05 Volume bmse000247 2
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33 2.951602e+06 Height bmse000247 2
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34 4.782068e+07 Volume bmse000247 2
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36 1.101033e+07 Volume bmse000247 2
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40 4.834453e+05 Height bmse000247 2
40 1.573526e+06 Volume bmse000247 2
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43 1.196251e+06 Height bmse000247 2
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44 2.655928e+05 Height bmse000247 2
44 4.921907e+05 Volume bmse000247 2
45 2.732430e+05 Height bmse000247 2
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46 4.634361e+05 Height bmse000247 2
46 3.126832e+06 Volume bmse000247 2
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47 7.578178e+06 Volume bmse000247 2
48 5.554154e+05 Height bmse000247 2
48 2.898007e+06 Volume bmse000247 2
49 8.058209e+05 Height bmse000247 2
49 4.308545e+06 Volume bmse000247 2
50 2.095191e+05 Height bmse000247 2
50 2.086123e+05 Volume bmse000247 2
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51 1.332518e+06 Volume bmse000247 2
52 5.202277e+05 Height bmse000247 2
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53 1.540275e+06 Volume bmse000247 2
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55 2.983928e+05 Height bmse000247 2
55 5.184949e+06 Volume bmse000247 2
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57 1.389373e+06 Height bmse000247 2
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58 2.730032e+05 Height bmse000247 2
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59 1.175433e+06 Height bmse000247 2
59 1.853798e+07 Volume bmse000247 2
60 2.755416e+05 Height bmse000247 2
60 1.671988e+06 Volume bmse000247 2
61 4.660787e+05 Height bmse000247 2
61 4.201722e+06 Volume bmse000247 2
62 7.145732e+05 Height bmse000247 2
62 4.022382e+06 Volume bmse000247 2
63 4.544784e+05 Height bmse000247 2
63 2.319396e+06 Volume bmse000247 2
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65 1.229292e+06 Height bmse000247 2
65 1.337462e+07 Volume bmse000247 2
66 5.778499e+05 Height bmse000247 2
66 4.044132e+06 Volume bmse000247 2
67 2.947071e+05 Height bmse000247 2
67 9.659548e+05 Volume bmse000247 2
68 4.462768e+05 Height bmse000247 2
68 1.764326e+06 Volume bmse000247 2
69 1.477226e+06 Height bmse000247 2
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70 1.232587e+06 Height bmse000247 2
70 1.296643e+07 Volume bmse000247 2
71 3.432741e+05 Height bmse000247 2
71 1.114112e+06 Volume bmse000247 2
72 7.201927e+05 Height bmse000247 2
72 6.933188e+06 Volume bmse000247 2
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73 4.270644e+06 Volume bmse000247 2
74 3.699700e+05 Height bmse000247 2
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75 2.891842e+05 Height bmse000247 2
75 1.881251e+06 Volume bmse000247 2
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76 4.555961e+06 Volume bmse000247 2
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78 2.240022e+05 Height bmse000247 2
78 4.133514e+05 Volume bmse000247 2
79 1.703320e+06 Height bmse000247 2
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80 4.221545e+05 Height bmse000247 2
80 2.010246e+06 Volume bmse000247 2
81 1.129184e+06 Height bmse000247 2
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82 2.232844e+05 Height bmse000247 2
82 2.194395e+05 Volume bmse000247 2
83 1.734801e+06 Height bmse000247 2
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85 1.202298e+06 Height bmse000247 2
85 1.162098e+07 Volume bmse000247 2
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88 3.884371e+05 Height bmse000247 2
88 1.667535e+06 Volume bmse000247 2
89 5.413207e+05 Height bmse000247 2
89 3.437916e+06 Volume bmse000247 2
90 8.499140e+05 Height bmse000247 2
90 4.903808e+06 Volume bmse000247 2
91 7.014612e+05 Height bmse000247 2
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92 5.989752e+06 Volume bmse000247 2
93 1.084452e+06 Height bmse000247 2
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95 3.910558e+05 Height bmse000247 2
95 2.103944e+06 Volume bmse000247 2
96 4.132509e+05 Height bmse000247 2
96 2.436113e+06 Volume bmse000247 2
97 6.355926e+05 Height bmse000247 2
97 4.017274e+06 Volume bmse000247 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Line_width_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 5.426 2.101 bmse000247 2
1 2 5.416 3.532 bmse000247 2
2 1 3.851 2.826 bmse000247 2
2 2 5.416 3.152 bmse000247 2
3 1 3.475 2.621 bmse000247 2
3 2 5.416 3.008 bmse000247 2
4 1 3.206 2.384 bmse000247 2
4 2 5.416 3.374 bmse000247 2
5 1 4.749 1.641 bmse000247 2
5 2 4.856 4.518 bmse000247 2
6 1 4.857 1.869 bmse000247 2
6 2 4.841 1.940 bmse000247 2
7 1 3.599 2.921 bmse000247 2
7 2 4.841 2.375 bmse000247 2
8 1 3.485 3.770 bmse000247 2
8 2 4.840 2.285 bmse000247 2
9 1 2.867 2.710 bmse000247 2
9 2 4.841 2.404 bmse000247 2
10 1 4.749 1.650 bmse000247 2
10 2 4.832 3.700 bmse000247 2
11 1 2.869 2.558 bmse000247 2
11 2 4.822 2.810 bmse000247 2
12 1 3.755 3.534 bmse000247 2
12 2 4.819 1.875 bmse000247 2
13 1 3.600 2.652 bmse000247 2
13 2 4.820 2.463 bmse000247 2
14 1 3.472 3.474 bmse000247 2
14 2 4.820 2.215 bmse000247 2
15 1 3.831 1.761 bmse000247 2
15 2 4.812 3.522 bmse000247 2
16 1 5.143 4.192 bmse000247 2
16 2 4.807 1.888 bmse000247 2
17 1 4.815 2.374 bmse000247 2
17 2 4.808 2.752 bmse000247 2
18 1 3.904 1.940 bmse000247 2
18 2 4.793 1.996 bmse000247 2
19 1 3.907 2.534 bmse000247 2
19 2 3.918 2.625 bmse000247 2
20 1 3.489 3.983 bmse000247 2
20 2 3.918 2.380 bmse000247 2
21 1 3.897 2.862 bmse000247 2
21 2 3.888 3.223 bmse000247 2
22 1 3.751 2.596 bmse000247 2
22 2 3.885 2.402 bmse000247 2
23 1 3.480 3.250 bmse000247 2
23 2 3.886 3.292 bmse000247 2
24 1 3.852 3.083 bmse000247 2
24 2 3.866 2.935 bmse000247 2
25 1 3.474 2.763 bmse000247 2
25 2 3.867 2.898 bmse000247 2
26 1 3.205 2.386 bmse000247 2
26 2 3.866 3.576 bmse000247 2
27 1 5.424 1.777 bmse000247 2
27 2 3.845 2.183 bmse000247 2
28 1 3.474 2.659 bmse000247 2
28 2 3.841 3.035 bmse000247 2
29 1 3.206 2.352 bmse000247 2
29 2 3.841 3.507 bmse000247 2
30 1 3.844 3.356 bmse000247 2
30 2 3.834 3.451 bmse000247 2
31 1 3.474 2.669 bmse000247 2
31 2 3.819 3.572 bmse000247 2
32 1 3.205 2.365 bmse000247 2
32 2 3.818 3.955 bmse000247 2
33 1 3.810 3.404 bmse000247 2
33 2 3.800 4.100 bmse000247 2
34 1 3.772 3.079 bmse000247 2
34 2 3.761 4.961 bmse000247 2
35 1 3.900 2.226 bmse000247 2
35 2 3.756 7.499 bmse000247 2
36 1 3.484 3.004 bmse000247 2
36 2 3.757 8.893 bmse000247 2
37 1 3.897 2.328 bmse000247 2
37 2 3.718 4.672 bmse000247 2
38 1 3.750 2.788 bmse000247 2
38 2 3.722 3.703 bmse000247 2
39 1 3.489 3.209 bmse000247 2
39 2 3.722 3.834 bmse000247 2
40 1 4.837 2.414 bmse000247 2
40 2 3.622 2.560 bmse000247 2
41 1 3.486 3.588 bmse000247 2
41 2 3.622 2.367 bmse000247 2
42 1 2.867 2.727 bmse000247 2
42 2 3.622 2.384 bmse000247 2
43 1 4.837 2.359 bmse000247 2
43 2 3.599 2.817 bmse000247 2
44 1 3.904 2.513 bmse000247 2
44 2 3.599 2.879 bmse000247 2
45 1 3.750 2.804 bmse000247 2
45 2 3.598 2.785 bmse000247 2
46 1 3.599 2.930 bmse000247 2
46 2 3.598 2.589 bmse000247 2
47 1 3.484 3.665 bmse000247 2
47 2 3.599 2.572 bmse000247 2
48 1 2.866 2.625 bmse000247 2
48 2 3.599 2.719 bmse000247 2
49 1 4.837 2.373 bmse000247 2
49 2 3.575 2.746 bmse000247 2
50 1 3.750 2.837 bmse000247 2
50 2 3.574 2.670 bmse000247 2
51 1 3.598 2.975 bmse000247 2
51 2 3.574 2.528 bmse000247 2
52 1 3.482 3.771 bmse000247 2
52 2 3.575 2.497 bmse000247 2
53 1 2.866 2.639 bmse000247 2
53 2 3.575 2.688 bmse000247 2
54 1 3.749 2.533 bmse000247 2
54 2 3.522 4.143 bmse000247 2
55 1 3.490 3.341 bmse000247 2
55 2 3.520 4.583 bmse000247 2
56 1 4.838 2.209 bmse000247 2
56 2 3.501 4.155 bmse000247 2
57 1 3.871 4.207 bmse000247 2
57 2 3.494 2.729 bmse000247 2
58 1 3.207 2.342 bmse000247 2
58 2 3.495 2.526 bmse000247 2
59 1 3.482 3.128 bmse000247 2
59 2 3.494 4.392 bmse000247 2
60 1 2.866 2.407 bmse000247 2
60 2 3.489 5.686 bmse000247 2
61 1 3.598 2.797 bmse000247 2
61 2 3.488 2.756 bmse000247 2
62 1 3.206 2.371 bmse000247 2
62 2 3.471 2.841 bmse000247 2
63 1 4.837 2.039 bmse000247 2
63 2 3.466 3.190 bmse000247 2
64 1 3.852 3.728 bmse000247 2
64 2 3.470 2.804 bmse000247 2
65 1 3.482 3.204 bmse000247 2
65 2 3.467 3.020 bmse000247 2
66 1 3.598 3.040 bmse000247 2
66 2 3.463 2.247 bmse000247 2
67 1 2.867 2.650 bmse000247 2
67 2 3.464 2.798 bmse000247 2
68 1 4.837 2.154 bmse000247 2
68 2 3.443 2.816 bmse000247 2
69 1 3.869 4.679 bmse000247 2
69 2 3.445 2.713 bmse000247 2
70 1 3.478 3.501 bmse000247 2
70 2 3.443 2.737 bmse000247 2
71 1 2.866 2.553 bmse000247 2
71 2 3.442 2.906 bmse000247 2
72 1 3.754 3.025 bmse000247 2
72 2 3.441 2.887 bmse000247 2
73 1 3.598 2.912 bmse000247 2
73 2 3.440 2.612 bmse000247 2
74 1 3.897 2.985 bmse000247 2
74 2 3.420 3.457 bmse000247 2
75 1 3.752 2.706 bmse000247 2
75 2 3.419 3.476 bmse000247 2
76 1 3.481 3.669 bmse000247 2
76 2 3.419 3.291 bmse000247 2
77 1 3.597 2.758 bmse000247 2
77 2 3.418 3.028 bmse000247 2
78 1 5.425 1.667 bmse000247 2
78 2 3.222 3.453 bmse000247 2
79 1 3.870 3.111 bmse000247 2
79 2 3.216 3.130 bmse000247 2
80 1 3.477 2.762 bmse000247 2
80 2 3.216 3.220 bmse000247 2
81 1 3.205 2.440 bmse000247 2
81 2 3.216 3.308 bmse000247 2
82 1 5.424 1.589 bmse000247 2
82 2 3.194 3.653 bmse000247 2
83 1 3.870 3.030 bmse000247 2
83 2 3.190 3.434 bmse000247 2
84 1 3.475 2.666 bmse000247 2
84 2 3.190 3.636 bmse000247 2
85 1 3.205 2.386 bmse000247 2
85 2 3.190 3.606 bmse000247 2
86 1 4.838 2.376 bmse000247 2
86 2 2.889 2.531 bmse000247 2
87 1 3.599 2.911 bmse000247 2
87 2 2.888 2.355 bmse000247 2
88 1 3.496 3.263 bmse000247 2
88 2 2.888 2.426 bmse000247 2
89 1 2.866 2.715 bmse000247 2
89 2 2.889 2.528 bmse000247 2
90 1 4.838 2.353 bmse000247 2
90 2 2.865 2.814 bmse000247 2
91 1 3.598 2.764 bmse000247 2
91 2 2.865 2.672 bmse000247 2
92 1 3.496 3.205 bmse000247 2
92 2 2.865 2.693 bmse000247 2
93 1 2.866 2.638 bmse000247 2
93 2 2.865 2.791 bmse000247 2
94 1 4.838 2.317 bmse000247 2
94 2 2.842 2.840 bmse000247 2
95 1 3.597 2.728 bmse000247 2
95 2 2.841 2.692 bmse000247 2
96 1 3.494 3.183 bmse000247 2
96 2 2.842 2.727 bmse000247 2
97 1 2.865 2.661 bmse000247 2
97 2 2.842 2.790 bmse000247 2
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 bmse000247
_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 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 25062.656641604 bmse000247 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 bmse000247 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000247 3
2 bmse000247 3
3 bmse000247 3
4 bmse000247 3
5 bmse000247 3
6 bmse000247 3
7 bmse000247 3
8 bmse000247 3
9 bmse000247 3
10 bmse000247 3
11 bmse000247 3
12 bmse000247 3
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 8.51 Height bmse000247 3
2 12.41 Height bmse000247 3
3 9.89 Height bmse000247 3
4 8.30 Height bmse000247 3
5 12.50 Height bmse000247 3
6 11.22 Height bmse000247 3
7 9.80 Height bmse000247 3
8 12.04 Height bmse000247 3
9 7.62 Height bmse000247 3
10 11.08 Height bmse000247 3
11 8.44 Height bmse000247 3
12 11.73 Height bmse000247 3
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 96.7337 bmse000247 3
2 1 92.4167 bmse000247 3
3 1 78.8430 bmse000247 3
4 1 75.8685 bmse000247 3
5 1 74.3489 bmse000247 3
6 1 72.9419 bmse000247 3
7 1 72.4037 bmse000247 3
8 1 72.3301 bmse000247 3
9 1 63.2894 bmse000247 3
10 1 63.0782 bmse000247 3
11 1 59.6847 bmse000247 3
12 1 57.1428 bmse000247 3
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 bmse000247
_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 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' 17123.2876712329 bmse000247 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 bmse000247 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000247 4
2 bmse000247 4
3 bmse000247 4
4 bmse000247 4
5 bmse000247 4
6 bmse000247 4
7 bmse000247 4
8 bmse000247 4
9 bmse000247 4
10 bmse000247 4
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 7.11 Height bmse000247 4
2 9.20 Height bmse000247 4
3 8.07 Height bmse000247 4
4 7.11 Height bmse000247 4
5 11.02 Height bmse000247 4
6 9.46 Height bmse000247 4
7 6.94 Height bmse000247 4
8 9.65 Height bmse000247 4
9 6.77 Height bmse000247 4
10 9.31 Height bmse000247 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 96.7346 bmse000247 4
2 1 92.4185 bmse000247 4
3 1 78.8458 bmse000247 4
4 1 75.8697 bmse000247 4
5 1 74.3516 bmse000247 4
6 1 72.9435 bmse000247 4
7 1 72.4062 bmse000247 4
8 1 72.3329 bmse000247 4
9 1 59.6875 bmse000247 4
10 1 57.1451 bmse000247 4
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 bmse000247
_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 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' 17123.2876712329 bmse000247 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
2 $software_2 bmse000247 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000247 5
2 bmse000247 5
3 bmse000247 5
4 bmse000247 5
5 bmse000247 5
6 bmse000247 5
7 bmse000247 5
8 bmse000247 5
9 bmse000247 5
10 bmse000247 5
11 bmse000247 5
12 bmse000247 5
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 4.93 Height bmse000247 5
2 7.02 Height bmse000247 5
3 5.91 Height bmse000247 5
4 5.21 Height bmse000247 5
5 7.88 Height bmse000247 5
6 6.93 Height bmse000247 5
7 5.06 Height bmse000247 5
8 6.88 Height bmse000247 5
9 -5.98 Height bmse000247 5
10 -8.50 Height bmse000247 5
11 4.88 Height bmse000247 5
12 6.66 Height bmse000247 5
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 96.7362 positive bmse000247 5
2 1 92.4191 positive bmse000247 5
3 1 78.8457 positive bmse000247 5
4 1 75.8708 positive bmse000247 5
5 1 74.3518 positive bmse000247 5
6 1 72.9441 positive bmse000247 5
7 1 72.4064 positive bmse000247 5
8 1 72.3330 positive bmse000247 5
9 1 63.2928 negative bmse000247 5
10 1 63.0816 negative bmse000247 5
11 1 59.6877 positive bmse000247 5
12 1 57.1455 positive bmse000247 5
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 bmse000247
_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 6
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 4807.69230769231 bmse000247 6
2 C 13 'Full C' 5534.03431101273 bmse000247 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 bmse000247 6
3 $software_3 bmse000247 6
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000247 6
2 bmse000247 6
3 bmse000247 6
4 bmse000247 6
5 bmse000247 6
6 bmse000247 6
7 bmse000247 6
8 bmse000247 6
9 bmse000247 6
10 bmse000247 6
11 bmse000247 6
12 bmse000247 6
13 bmse000247 6
14 bmse000247 6
15 bmse000247 6
16 bmse000247 6
17 bmse000247 6
18 bmse000247 6
19 bmse000247 6
20 bmse000247 6
21 bmse000247 6
22 bmse000247 6
23 bmse000247 6
24 bmse000247 6
25 bmse000247 6
26 bmse000247 6
27 bmse000247 6
28 bmse000247 6
29 bmse000247 6
30 bmse000247 6
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 3.068069e+08 Height bmse000247 6
1 2.166601e+09 Volume bmse000247 6
2 1.623107e+08 Height bmse000247 6
2 8.688541e+08 Volume bmse000247 6
3 1.715260e+08 Height bmse000247 6
3 9.141702e+08 Volume bmse000247 6
4 9.295466e+07 Height bmse000247 6
4 5.264016e+08 Volume bmse000247 6
5 1.157763e+08 Height bmse000247 6
5 2.036438e+09 Volume bmse000247 6
6 1.354399e+08 Height bmse000247 6
6 8.281144e+08 Volume bmse000247 6
7 9.141675e+07 Height bmse000247 6
7 4.396764e+08 Volume bmse000247 6
8 1.269207e+08 Height bmse000247 6
8 1.248731e+09 Volume bmse000247 6
9 9.861984e+07 Height bmse000247 6
9 5.645249e+08 Volume bmse000247 6
10 1.839222e+08 Height bmse000247 6
10 1.083547e+09 Volume bmse000247 6
11 2.165715e+08 Height bmse000247 6
11 1.299817e+09 Volume bmse000247 6
12 1.030620e+08 Height bmse000247 6
12 5.693949e+08 Volume bmse000247 6
13 1.438159e+08 Height bmse000247 6
13 1.463411e+09 Volume bmse000247 6
14 8.152529e+07 Height bmse000247 6
14 1.243619e+09 Volume bmse000247 6
15 5.504633e+07 Height bmse000247 6
15 7.803407e+08 Volume bmse000247 6
16 6.357711e+07 Height bmse000247 6
16 2.968228e+08 Volume bmse000247 6
17 1.336090e+08 Height bmse000247 6
17 6.381215e+08 Volume bmse000247 6
18 7.598850e+07 Height bmse000247 6
18 3.640498e+08 Volume bmse000247 6
19 6.157559e+07 Height bmse000247 6
19 5.316167e+08 Volume bmse000247 6
20 9.025380e+07 Height bmse000247 6
20 1.281316e+09 Volume bmse000247 6
21 1.225572e+08 Height bmse000247 6
21 8.068040e+08 Volume bmse000247 6
22 2.412381e+08 Height bmse000247 6
22 1.402822e+09 Volume bmse000247 6
23 3.802357e+07 Height bmse000247 6
23 6.562894e+07 Volume bmse000247 6
24 1.697752e+08 Height bmse000247 6
24 1.247913e+09 Volume bmse000247 6
25 4.585312e+07 Height bmse000247 6
25 1.389789e+08 Volume bmse000247 6
26 1.538170e+08 Height bmse000247 6
26 1.024125e+09 Volume bmse000247 6
27 1.500978e+08 Height bmse000247 6
27 1.189527e+09 Volume bmse000247 6
28 8.077374e+07 Height bmse000247 6
28 3.657696e+08 Volume bmse000247 6
29 1.377661e+08 Height bmse000247 6
29 7.349769e+08 Volume bmse000247 6
30 7.321774e+07 Height bmse000247 6
30 2.812415e+08 Volume bmse000247 6
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Line_width_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 92.417 2.118 bmse000247 6
1 2 5.415 3.784 bmse000247 6
2 1 96.723 2.287 bmse000247 6
2 2 4.841 2.747 bmse000247 6
3 1 96.730 2.292 bmse000247 6
3 2 4.820 2.670 bmse000247 6
4 1 63.299 2.109 bmse000247 6
4 2 3.919 3.300 bmse000247 6
5 1 74.358 2.113 bmse000247 6
5 2 3.885 9.702 bmse000247 6
6 1 63.294 2.323 bmse000247 6
6 2 3.886 2.972 bmse000247 6
7 1 72.945 2.443 bmse000247 6
7 2 3.867 2.781 bmse000247 6
8 1 74.353 2.253 bmse000247 6
8 2 3.865 4.378 bmse000247 6
9 1 63.091 2.320 bmse000247 6
9 2 3.865 2.960 bmse000247 6
10 1 72.947 2.287 bmse000247 6
10 2 3.842 3.018 bmse000247 6
11 1 63.087 2.222 bmse000247 6
11 2 3.832 3.101 bmse000247 6
12 1 72.947 2.364 bmse000247 6
12 2 3.817 2.814 bmse000247 6
13 1 63.085 2.172 bmse000247 6
13 2 3.802 4.026 bmse000247 6
14 1 63.225 3.297 bmse000247 6
14 2 3.762 4.624 bmse000247 6
15 1 63.299 2.111 bmse000247 6
15 2 3.723 7.914 bmse000247 6
16 1 75.872 2.372 bmse000247 6
16 2 3.623 2.584 bmse000247 6
17 1 75.868 2.332 bmse000247 6
17 2 3.599 2.708 bmse000247 6
18 1 75.867 2.380 bmse000247 6
18 2 3.575 2.644 bmse000247 6
19 1 78.855 2.175 bmse000247 6
19 2 3.521 4.380 bmse000247 6
20 1 78.852 2.234 bmse000247 6
20 2 3.497 6.085 bmse000247 6
21 1 72.349 2.400 bmse000247 6
21 2 3.495 2.964 bmse000247 6
22 1 72.346 2.314 bmse000247 6
22 2 3.469 2.850 bmse000247 6
23 1 78.856 2.347 bmse000247 6
23 2 3.464 2.867 bmse000247 6
24 1 72.366 2.442 bmse000247 6
24 2 3.444 3.050 bmse000247 6
25 1 72.406 2.629 bmse000247 6
25 2 3.418 2.723 bmse000247 6
26 1 57.152 2.298 bmse000247 6
26 2 3.217 3.390 bmse000247 6
27 1 57.153 2.290 bmse000247 6
27 2 3.190 3.572 bmse000247 6
28 1 59.681 2.440 bmse000247 6
28 2 2.889 2.633 bmse000247 6
29 1 59.684 2.403 bmse000247 6
29 2 2.866 2.746 bmse000247 6
30 1 59.687 2.484 bmse000247 6
30 2 2.842 2.555 bmse000247 6
stop_
save_