data_bmse000027
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000027
_Entry.Title D_xylulose
_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/BMSE000027
_Entry.BMRB_internal_directory_name D_xylulose
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Qiu Cui ? bmse000027
2 Ian Lewis ? bmse000027
3 Gareth Westler ? bmse000027
4 Mark Anderson E. bmse000027
5 John Markley L. bmse000027
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 bmse000027
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000027
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 5 bmse000027
'1H chemical shifts' 6 bmse000027
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' bmse000027
2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000027
3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000027
4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000027
5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000027
6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000027
7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000027
8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000027
9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000027
10 . . 2010-07-22 2006-02-23 update BMRB 'Removed bad 13C data and spectra' bmse000027
11 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000027
12 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000027
13 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000027
14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000027
15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000027
16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000027
17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000027
18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164876 to database loop' bmse000027
19 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000027
20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000027
21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000027
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000027
_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. bmse000027 1
2 T. Barrett T. ? bmse000027 1
3 D. Benson D. A. bmse000027 1
4 S. Bryant S. H. bmse000027 1
5 K. Canese K. ? bmse000027 1
6 V. Chetvenin V. ? bmse000027 1
7 D. Church D. M. bmse000027 1
8 M. DiCuccio M. ? bmse000027 1
9 R. Edgar R. ? bmse000027 1
10 S. Federhen S. ? bmse000027 1
11 L. Geer L. Y. bmse000027 1
12 W. Helmberg W. ? bmse000027 1
13 Y. Kapustin Y. ? bmse000027 1
14 D. Kenton D. L. bmse000027 1
15 O. Khovayko O. ? bmse000027 1
16 D. Lipman D. J. bmse000027 1
17 T. Madden T. L. bmse000027 1
18 D. Maglott D. R. bmse000027 1
19 J. Ostell J. ? bmse000027 1
20 K. Pruitt K. D. bmse000027 1
21 G. Schuler G. D. bmse000027 1
22 L. Schriml L. M. bmse000027 1
23 E. Sequeira E. ? bmse000027 1
24 S. Sherry S. T. bmse000027 1
25 K. Sirotkin K. ? bmse000027 1
26 A. Souvorov A. ? bmse000027 1
27 G. Starchenko G. ? bmse000027 1
28 T. Suzek T. O. bmse000027 1
29 R. Tatusov R. ? bmse000027 1
30 T. Tatusova T. A. bmse000027 1
31 L. Bagner L. ? bmse000027 1
32 E. Yaschenko E. ? bmse000027 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000027
_Assembly.ID 1
_Assembly.Name D-Xylulose
_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_xylulose 1 $D_xylulose yes native no no bmse000027 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_D_xylulose
_Entity.Sf_category entity
_Entity.Sf_framecode D_xylulose
_Entity.Entry_ID bmse000027
_Entity.ID 1
_Entity.Name D-Xylulose
_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 bmse000027 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 bmse000027
_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_xylulose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000027 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 bmse000027
_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_xylulose 'chemical synthesis' bmse000027 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 bmse000027
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name D-Xylulose
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5+/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C5 H10 O5'
_Chem_comp.Formula_weight 150.1299000000
_Chem_comp.Formula_mono_iso_wt_nat 150.052823432
_Chem_comp.Formula_mono_iso_wt_13C 155.069597621
_Chem_comp.Formula_mono_iso_wt_15N 150.052823432
_Chem_comp.Formula_mono_iso_wt_13C_15N 155.069597621
_Chem_comp.Image_file_name bmse000027.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000027.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-Lyxulose synonym bmse000027 1
D-threo-Pentulose synonym bmse000027 1
D-Xylulose synonym bmse000027 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/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1 INCHI na na bmse000027 1
InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5+/m1/s1 INCHI ALATIS 3.003 bmse000027 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
(3S,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol IUPAC bmse000027 1
(3S,4R)-2-methyloltetrahydrofuran-2,3,4-triol IUPAC_TRADITIONAL bmse000027 1
(3S,4R)-2-(hydroxymethyl)tetrahydrofuran-2,3,4-triol IUPAC_CAS bmse000027 1
(3S,4R)-2-(hydroxymethyl)tetrahydrofuran-2,3,4-triol IUPAC_OPENEYE bmse000027 1
(3S,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol IUPAC_SYSTEMATIC bmse000027 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C1[C@H]([C@@H](C(O1)(CO)O)O)O bmse000027 1
canonical C1C(C(C(O1)(CO)O)O)O bmse000027 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 4.2208 0.7694 1 bmse000027 1
C4 C 3.4118 0.1816 2 bmse000027 1
O10 O 5.0298 0.1816 3 bmse000027 1
C2 C 4.8086 1.5784 4 bmse000027 1
O9 O 3.6330 1.5784 5 bmse000027 1
C3 C 3.7208 -0.7694 6 bmse000027 1
O8 O 2.4607 0.4907 7 bmse000027 1
C1 C 4.7208 -0.7694 8 bmse000027 1
O6 O 5.8031 1.4739 9 bmse000027 1
O7 O 3.1330 -1.5784 10 bmse000027 1
H16 H 3.3148 0.7940 11 bmse000027 1
H13 H 4.9795 2.1744 12 bmse000027 1
H14 H 4.2514 1.8502 13 bmse000027 1
H20 H 3.8852 2.1448 14 bmse000027 1
H15 H 3.1085 -0.6724 15 bmse000027 1
H19 H 2.0000 0.0758 16 bmse000027 1
H11 H 4.6560 -1.3860 17 bmse000027 1
H12 H 5.3273 -0.8983 18 bmse000027 1
H17 H 6.1676 1.9755 19 bmse000027 1
H18 H 3.3852 -2.1448 20 bmse000027 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 bmse000027 1
C4 C2 BMRB bmse000027 1
O10 O3 BMRB bmse000027 1
C2 C4 BMRB bmse000027 1
O9 O5 BMRB bmse000027 1
C3 C6 BMRB bmse000027 1
O8 O7 BMRB bmse000027 1
C1 C8 BMRB bmse000027 1
O6 O9 BMRB bmse000027 1
O7 O10 BMRB bmse000027 1
H16 H11 BMRB bmse000027 1
H13 H12 BMRB bmse000027 1
H14 H13 BMRB bmse000027 1
H20 H14 BMRB bmse000027 1
H15 H15 BMRB bmse000027 1
H19 H16 BMRB bmse000027 1
H11 H17 BMRB bmse000027 1
H12 H18 BMRB bmse000027 1
H17 H19 BMRB bmse000027 1
H18 H20 BMRB bmse000027 1
C5 C5 ALATIS bmse000027 1
C4 C4 ALATIS bmse000027 1
O10 O10 ALATIS bmse000027 1
C2 C2 ALATIS bmse000027 1
O9 O9 ALATIS bmse000027 1
C3 C3 ALATIS bmse000027 1
O8 O8 ALATIS bmse000027 1
C1 C1 ALATIS bmse000027 1
O6 O6 ALATIS bmse000027 1
O7 O7 ALATIS bmse000027 1
H16 H16 ALATIS bmse000027 1
H13 H13 ALATIS bmse000027 1
H14 H14 ALATIS bmse000027 1
H20 H20 ALATIS bmse000027 1
H15 H15 ALATIS bmse000027 1
H19 H19 ALATIS bmse000027 1
H11 H11 ALATIS bmse000027 1
H12 H12 ALATIS bmse000027 1
H17 H17 ALATIS bmse000027 1
H18 H18 ALATIS bmse000027 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 C4 bmse000027 1
2 covalent SING C5 O10 bmse000027 1
3 covalent SING C5 C2 bmse000027 1
4 covalent SING C5 O9 bmse000027 1
5 covalent SING C4 C3 bmse000027 1
6 covalent SING C4 O8 bmse000027 1
7 covalent SING C4 H16 bmse000027 1
8 covalent SING O10 C1 bmse000027 1
9 covalent SING C2 O6 bmse000027 1
10 covalent SING C2 H13 bmse000027 1
11 covalent SING C2 H14 bmse000027 1
12 covalent SING O9 H20 bmse000027 1
13 covalent SING C3 C1 bmse000027 1
14 covalent SING C3 O7 bmse000027 1
15 covalent SING C3 H15 bmse000027 1
16 covalent SING O8 H19 bmse000027 1
17 covalent SING C1 H11 bmse000027 1
18 covalent SING C1 H12 bmse000027 1
19 covalent SING O6 H17 bmse000027 1
20 covalent SING O7 H18 bmse000027 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 85164876 sid D-Xylulose 'matching entry' bmse000027 1
no PubChem 3604 sid D-Xylulose 'matching entry' bmse000027 1
no PubChem 439204 cid D-Xylulose 'matching entry' bmse000027 1
no KEGG C00310 'compound ID' D-Xylulose 'matching entry' bmse000027 1
no 'CAS Registry' 551-84-8 'registry number' D-Xylulose 'matching entry' bmse000027 1
no CHEBI 17140 ? D-Xylulose 'matching entry' bmse000027 1
no PDB XLF 'Chemical Component' D-Xylulose 'matching entry' bmse000027 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 bmse000027 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000027
_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-Xylulose 'natural abundance' 1 $D_xylulose Solute 100 mM Sigma D_xylulose x4526 bmse000027 1
2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000027 1
3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000027 1
4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000027 1
5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000027 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 bmse000027
_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 bmse000027 1
temperature 298 K bmse000027 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000027
_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' bmse000027 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000027 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000027
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000027 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000027 2
Processing bmse000027 2
'Data analysis' bmse000027 2
'Peak picking' bmse000027 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000027
_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' bmse000027 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000027 3
'Peak picking' bmse000027 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID bmse000027
_Software.ID 4
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000027 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000027 4
'Peak picking' bmse000027 4
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 bmse000027
_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 bmse000027
_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 bmse000027 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000027 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000027 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000027 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000027 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000027 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' bmse000027 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000027 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000027 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000027 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000027 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000027 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000027 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000027 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000027 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000027 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000027 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 bmse000027
_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 bmse000027 1
C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000027 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 bmse000027
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '1D 1H' 1 $sample_1 bmse000027 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000027 1
3 '1D 13C' 1 $sample_1 bmse000027 1
4 '1D DEPT90' 1 $sample_1 bmse000027 1
5 '1D DEPT135' 1 $sample_1 bmse000027 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000027 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_2 bmse000027 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C5 C 13 105.65 1 C1 bmse000027 1
2 1 1 1 C4 C 13 78.907 1 C2 bmse000027 1
3 1 1 1 C2 C 13 65.679 1 C4 bmse000027 1
4 1 1 1 C3 C 13 77.554 1 C6 bmse000027 1
5 1 1 1 C1 C 13 72.521 1 C8 bmse000027 1
6 1 1 1 H16 H 1 4.043 1 H11 bmse000027 1
7 1 1 1 H13 H 1 3.587 1 H12 bmse000027 1
8 1 1 1 H14 H 1 3.587 1 H13 bmse000027 1
9 1 1 1 H15 H 1 4.376 1 H15 bmse000027 1
10 1 1 1 H11 H 1 3.901 1 H17 bmse000027 1
11 1 1 1 H12 H 1 3.901 1 H18 bmse000027 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 bmse000027
_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 bmse000027 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_2 bmse000027 1
2 $software_4 bmse000027 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000027 1
2 bmse000027 1
3 bmse000027 1
4 bmse000027 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 4.043 d bmse000027 1
2 1 4.376 q bmse000027 1
3 1 3.901 dm bmse000027 1
4 1 3.587 q bmse000027 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 4.043 1 1 1 H16 bmse000027 1
2 1 4.376 1 1 1 H15 bmse000027 1
3 1 3.901 1 1 1 H11 bmse000027 1
3 1 3.901 1 1 1 H12 bmse000027 1
4 1 3.587 1 1 1 H13 bmse000027 1
4 1 3.587 1 1 1 H14 bmse000027 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000027 1
2 bmse000027 1
3 bmse000027 1
4 bmse000027 1
5 bmse000027 1
6 bmse000027 1
7 bmse000027 1
8 bmse000027 1
9 bmse000027 1
10 bmse000027 1
11 bmse000027 1
12 bmse000027 1
13 bmse000027 1
14 bmse000027 1
15 bmse000027 1
16 bmse000027 1
17 bmse000027 1
18 bmse000027 1
19 bmse000027 1
20 bmse000027 1
21 bmse000027 1
22 bmse000027 1
23 bmse000027 1
24 bmse000027 1
25 bmse000027 1
26 bmse000027 1
27 bmse000027 1
28 bmse000027 1
29 bmse000027 1
30 bmse000027 1
31 bmse000027 1
32 bmse000027 1
33 bmse000027 1
34 bmse000027 1
35 bmse000027 1
36 bmse000027 1
37 bmse000027 1
38 bmse000027 1
39 bmse000027 1
40 bmse000027 1
41 bmse000027 1
42 bmse000027 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 0.865 Height bmse000027 1
2 1.814 Height bmse000027 1
3 1.813 Height bmse000027 1
4 0.781 Height bmse000027 1
5 1.623 Height bmse000027 1
6 1.645 Height bmse000027 1
7 1.260 Height bmse000027 1
8 3.455 Height bmse000027 1
9 3.775 Height bmse000027 1
10 1.668 Height bmse000027 1
11 0.322 Height bmse000027 1
12 0.755 Height bmse000027 1
13 0.906 Height bmse000027 1
14 0.691 Height bmse000027 1
15 1.062 Height bmse000027 1
16 0.550 Height bmse000027 1
17 1.100 Height bmse000027 1
18 3.348 Height bmse000027 1
19 2.684 Height bmse000027 1
20 3.270 Height bmse000027 1
21 2.542 Height bmse000027 1
22 2.573 Height bmse000027 1
23 2.489 Height bmse000027 1
24 0.740 Height bmse000027 1
25 5.699 Height bmse000027 1
26 5.143 Height bmse000027 1
27 0.900 Height bmse000027 1
28 0.873 Height bmse000027 1
29 0.785 Height bmse000027 1
30 0.723 Height bmse000027 1
31 0.983 Height bmse000027 1
32 0.555 Height bmse000027 1
33 1.443 Height bmse000027 1
34 2.872 Height bmse000027 1
35 1.641 Height bmse000027 1
36 4.246 Height bmse000027 1
37 3.580 Height bmse000027 1
38 5.536 Height bmse000027 1
39 2.942 Height bmse000027 1
40 8.234 Height bmse000027 1
41 8.111 Height bmse000027 1
42 2.319 Height bmse000027 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 4.665 bmse000027 1
2 1 4.617 bmse000027 1
3 1 4.546 bmse000027 1
4 1 4.498 bmse000027 1
5 1 4.447 bmse000027 1
6 1 4.444 bmse000027 1
7 1 4.390 bmse000027 1
8 1 4.377 bmse000027 1
9 1 4.362 bmse000027 1
10 1 4.347 bmse000027 1
11 1 4.288 bmse000027 1
12 1 4.272 bmse000027 1
13 1 4.265 bmse000027 1
14 1 4.256 bmse000027 1
15 1 4.240 bmse000027 1
16 1 4.225 bmse000027 1
17 1 4.217 bmse000027 1
18 1 4.201 bmse000027 1
19 1 4.184 bmse000027 1
20 1 4.176 bmse000027 1
21 1 4.161 bmse000027 1
22 1 4.077 bmse000027 1
23 1 4.070 bmse000027 1
24 1 4.060 bmse000027 1
25 1 4.044 bmse000027 1
26 1 4.030 bmse000027 1
27 1 3.902 bmse000027 1
28 1 3.892 bmse000027 1
29 1 3.878 bmse000027 1
30 1 3.868 bmse000027 1
31 1 3.711 bmse000027 1
32 1 3.704 bmse000027 1
33 1 3.689 bmse000027 1
34 1 3.681 bmse000027 1
35 1 3.663 bmse000027 1
36 1 3.652 bmse000027 1
37 1 3.637 bmse000027 1
38 1 3.626 bmse000027 1
39 1 3.613 bmse000027 1
40 1 3.595 bmse000027 1
41 1 3.571 bmse000027 1
42 1 3.540 bmse000027 1
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 bmse000027
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 17123.2876712329 bmse000027 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 bmse000027 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000027 3
2 bmse000027 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 78.903 s bmse000027 3
2 1 77.563 ? bmse000027 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 78.903 1 1 1 C4 bmse000027 3
2 1 77.563 1 1 1 C3 bmse000027 3
stop_
save_
save_spectral_peak_DEPT_135
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135
_Spectral_peak_list.Entry_ID bmse000027
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 17123.2876712329 bmse000027 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 bmse000027 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000027 4
2 bmse000027 4
3 bmse000027 4
4 bmse000027 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 78.903 s bmse000027 4
2 1 77.558 ? bmse000027 4
3 1 72.52 ? bmse000027 4
4 1 65.68 ? bmse000027 4
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 78.903 1 1 1 C4 bmse000027 4
2 1 77.558 1 1 1 C3 bmse000027 4
3 1 72.52 1 1 1 C1 bmse000027 4
4 1 65.68 1 1 1 C2 bmse000027 4
stop_
save_
save_spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC
_Spectral_peak_list.Entry_ID bmse000027
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 6
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 4807.69230769231 bmse000027 5
2 C 13 'Full C' 2545.66282695857 bmse000027 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000027 5
3 $software_3 bmse000027 5
stop_
loop_
_Peak.ID
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 '1 bond' bmse000027 5
2 ? bmse000027 5
3 ? bmse000027 5
4 ? bmse000027 5
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 4.043 bmse000027 5
1 2 78.896 bmse000027 5
2 1 4.376 bmse000027 5
2 2 77.555 bmse000027 5
3 1 3.902 bmse000027 5
3 2 72.502 bmse000027 5
4 1 3.588 bmse000027 5
4 2 65.677 bmse000027 5
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 4.043 1 1 1 H16 'Long range coupling with peak(s) 2' bmse000027 5
1 2 78.896 1 1 1 C4 ? bmse000027 5
2 1 4.376 1 1 1 H15 'Long range coupling with peak(s) 1, 3' bmse000027 5
2 2 77.555 1 1 1 C3 ? bmse000027 5
3 1 3.902 1 1 1 H11 'Long range coupling with peak(s) 2' bmse000027 5
3 1 3.902 1 1 1 H12 'Long range coupling with peak(s) 2' bmse000027 5
3 2 72.502 1 1 1 C1 ? bmse000027 5
4 1 3.588 1 1 1 H13 ? bmse000027 5
4 1 3.588 1 1 1 H14 ? bmse000027 5
4 2 65.677 1 1 1 C2 ? bmse000027 5
stop_
save_