data_bmse000816
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000816
_Entry.Title uridine
_Entry.Version_type update
_Entry.Submission_date 2011-07-27
_Entry.Accession_date 2011-07-27
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-07-27
_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/BMSE000816
_Entry.BMRB_internal_directory_name uridine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Entry_ID
1 Dan Bearden D. bmse000816
stop_
loop_
_Entry_src.ID
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000816
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 . . 2011-08-19 2011-07-27 original BMRB 'Original spectra from Birmingham' bmse000816
2 . . 2011-09-09 2011-07-27 update BMRB 'Brought up to date with latest Dictionary' bmse000816
3 . . 2011-12-14 2011-07-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000816
4 . . 2012-01-06 2011-07-27 update BMRB 'added spectrometer model and probe info' bmse000816
5 . . 2012-09-13 2011-07-27 update BMRB 'Added PubChem SID 126596856 to database loop' bmse000816
6 . . 2012-09-18 2011-07-27 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000816
7 . . 2012-10-17 2011-07-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000816
8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000816
9 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000816
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000816
_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. bmse000816 1
2 T. Barrett T. ? bmse000816 1
3 D. Benson D. A. bmse000816 1
4 S. Bryant S. H. bmse000816 1
5 K. Canese K. ? bmse000816 1
6 V. Chetvenin V. ? bmse000816 1
7 D. Church D. M. bmse000816 1
8 M. DiCuccio M. ? bmse000816 1
9 R. Edgar R. ? bmse000816 1
10 S. Federhen S. ? bmse000816 1
11 L. Geer L. Y. bmse000816 1
12 W. Helmberg W. ? bmse000816 1
13 Y. Kapustin Y. ? bmse000816 1
14 D. Kenton D. L. bmse000816 1
15 O. Khovayko O. ? bmse000816 1
16 D. Lipman D. J. bmse000816 1
17 T. Madden T. L. bmse000816 1
18 D. Maglott D. R. bmse000816 1
19 J. Ostell J. ? bmse000816 1
20 K. Pruitt K. D. bmse000816 1
21 G. Schuler G. D. bmse000816 1
22 L. Schriml L. M. bmse000816 1
23 E. Sequeira E. ? bmse000816 1
24 S. Sherry S. T. bmse000816 1
25 K. Sirotkin K. ? bmse000816 1
26 A. Souvorov A. ? bmse000816 1
27 G. Starchenko G. ? bmse000816 1
28 T. Suzek T. O. bmse000816 1
29 R. Tatusov R. ? bmse000816 1
30 T. Tatusova T. A. bmse000816 1
31 L. Bagner L. ? bmse000816 1
32 E. Yaschenko E. ? bmse000816 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000816
_Assembly.ID 1
_Assembly.Name Uridine
_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 uridine 1 $uridine yes native no no bmse000816 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_uridine
_Entity.Sf_category entity
_Entity.Sf_framecode uridine
_Entity.Entry_ID bmse000816
_Entity.ID 1
_Entity.Name Uridine
_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 bmse000816 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 bmse000816
_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 $uridine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000816 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 bmse000816
_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 $uridine 'chemical synthesis' bmse000816 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 bmse000816
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name Uridine
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C9 H12 N2 O6'
_Chem_comp.Formula_weight 244.2013800000
_Chem_comp.Formula_mono_iso_wt_nat 244.069536128
_Chem_comp.Formula_mono_iso_wt_13C 253.099729668
_Chem_comp.Formula_mono_iso_wt_15N 246.063605915
_Chem_comp.Formula_mono_iso_wt_13C_15N 255.0937994548
_Chem_comp.Image_file_name bmse000816.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000816.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
'Uracil, 1-beta-D-ribofuranosyl-' synonym bmse000816 1
1-beta-D-Ribofuranosyluracil synonym bmse000816 1
URIDINE synonym bmse000816 1
Uridin synonym bmse000816 1
'Uracil riboside' synonym bmse000816 1
Uridine synonym bmse000816 1
Urd synonym bmse000816 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/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
;
INCHI na na bmse000816 1
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHI ALATIS 3.003 bmse000816 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
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC bmse000816 1
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone IUPAC_TRADITIONAL bmse000816 1
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione IUPAC_CAS bmse000816 1
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione IUPAC_OPENEYE bmse000816 1
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC_SYSTEMATIC bmse000816 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O bmse000816 1
canonical C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O bmse000816 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
H18 H 5.6238 2.2671 1 bmse000816 1
H19 H 5.6238 0.6471 2 bmse000816 1
H23 H 3.1085 -1.9847 3 bmse000816 1
H24 H 2.9734 -1.5691 4 bmse000816 1
H22 H 5.3332 -1.9847 5 bmse000816 1
H25 H 3.6684 -0.2614 6 bmse000816 1
H20 H 4.7514 -3.1625 7 bmse000816 1
H21 H 5.4795 -3.4867 8 bmse000816 1
H26 H 2.8179 2.2671 9 bmse000816 1
H28 H 3.3852 -3.4571 10 bmse000816 1
H29 H 2.0000 -1.2365 11 bmse000816 1
H27 H 6.6676 -3.2878 12 bmse000816 1
C1 C 5.0868 1.9571 13 bmse000816 1
C2 C 5.0868 0.9571 14 bmse000816 1
C5 C 4.2208 2.4571 15 bmse000816 1
C9 C 3.3548 0.9571 16 bmse000816 1
C6 C 3.7208 -2.0817 17 bmse000816 1
C7 C 3.4118 -1.1307 18 bmse000816 1
C4 C 4.7208 -2.0817 19 bmse000816 1
C8 C 4.2208 -0.5429 20 bmse000816 1
C3 C 5.3086 -2.8907 21 bmse000816 1
N10 N 3.3548 1.9571 22 bmse000816 1
N11 N 4.2208 0.4571 23 bmse000816 1
O13 O 4.2208 3.4571 24 bmse000816 1
O16 O 2.4888 0.4571 25 bmse000816 1
O17 O 5.0298 -1.1307 26 bmse000816 1
O14 O 3.1330 -2.8907 27 bmse000816 1
O15 O 2.4607 -0.8216 28 bmse000816 1
O12 O 6.3031 -2.7862 29 bmse000816 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
H18 H1 BMRB bmse000816 1
H19 H2 BMRB bmse000816 1
H23 H3 BMRB bmse000816 1
H24 H4 BMRB bmse000816 1
H22 H5 BMRB bmse000816 1
H25 H6 BMRB bmse000816 1
H20 H7 BMRB bmse000816 1
H21 H8 BMRB bmse000816 1
H26 H9 BMRB bmse000816 1
H28 H10 BMRB bmse000816 1
H29 H11 BMRB bmse000816 1
H27 H12 BMRB bmse000816 1
C1 C13 BMRB bmse000816 1
C2 C14 BMRB bmse000816 1
C5 C15 BMRB bmse000816 1
C9 C16 BMRB bmse000816 1
C6 C17 BMRB bmse000816 1
C7 C18 BMRB bmse000816 1
C4 C19 BMRB bmse000816 1
C8 C20 BMRB bmse000816 1
C3 C21 BMRB bmse000816 1
N10 N22 BMRB bmse000816 1
N11 N23 BMRB bmse000816 1
O13 O24 BMRB bmse000816 1
O16 O25 BMRB bmse000816 1
O17 O26 BMRB bmse000816 1
O14 O27 BMRB bmse000816 1
O15 O28 BMRB bmse000816 1
O12 O29 BMRB bmse000816 1
H18 H18 ALATIS bmse000816 1
H19 H19 ALATIS bmse000816 1
H23 H23 ALATIS bmse000816 1
H24 H24 ALATIS bmse000816 1
H22 H22 ALATIS bmse000816 1
H25 H25 ALATIS bmse000816 1
H20 H20 ALATIS bmse000816 1
H21 H21 ALATIS bmse000816 1
H26 H26 ALATIS bmse000816 1
H28 H28 ALATIS bmse000816 1
H29 H29 ALATIS bmse000816 1
H27 H27 ALATIS bmse000816 1
C1 C1 ALATIS bmse000816 1
C2 C2 ALATIS bmse000816 1
C5 C5 ALATIS bmse000816 1
C9 C9 ALATIS bmse000816 1
C6 C6 ALATIS bmse000816 1
C7 C7 ALATIS bmse000816 1
C4 C4 ALATIS bmse000816 1
C8 C8 ALATIS bmse000816 1
C3 C3 ALATIS bmse000816 1
N10 N10 ALATIS bmse000816 1
N11 N11 ALATIS bmse000816 1
O13 O13 ALATIS bmse000816 1
O16 O16 ALATIS bmse000816 1
O17 O17 ALATIS bmse000816 1
O14 O14 ALATIS bmse000816 1
O15 O15 ALATIS bmse000816 1
O12 O12 ALATIS bmse000816 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 H18 C1 bmse000816 1
2 covalent SING H19 C2 bmse000816 1
3 covalent SING H23 C6 bmse000816 1
4 covalent SING H24 C7 bmse000816 1
5 covalent SING H22 C4 bmse000816 1
6 covalent SING H25 C8 bmse000816 1
7 covalent SING H20 C3 bmse000816 1
8 covalent SING H21 C3 bmse000816 1
9 covalent SING H26 N10 bmse000816 1
10 covalent SING H28 O14 bmse000816 1
11 covalent SING H29 O15 bmse000816 1
12 covalent SING H27 O12 bmse000816 1
13 covalent DOUB C1 C2 bmse000816 1
14 covalent SING C1 C5 bmse000816 1
15 covalent SING C2 N11 bmse000816 1
16 covalent SING C5 N10 bmse000816 1
17 covalent DOUB C5 O13 bmse000816 1
18 covalent SING C9 N10 bmse000816 1
19 covalent SING C9 N11 bmse000816 1
20 covalent DOUB C9 O16 bmse000816 1
21 covalent SING C6 C7 bmse000816 1
22 covalent SING C6 C4 bmse000816 1
23 covalent SING C6 O14 bmse000816 1
24 covalent SING C7 C8 bmse000816 1
25 covalent SING C7 O15 bmse000816 1
26 covalent SING C4 C3 bmse000816 1
27 covalent SING C4 O17 bmse000816 1
28 covalent SING C8 N11 bmse000816 1
29 covalent SING C8 O17 bmse000816 1
30 covalent SING C3 O12 bmse000816 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 126596856 sid Uridine 'matching entry' bmse000816 1
no PubChem 148890 sid Uridine 'matching entry' bmse000816 1
no PubChem 6029 cid Uridine 'matching entry' bmse000816 1
no PubChem 3593 sid Uridine 'matching entry' bmse000816 1
no KEGG C00299 'compound ID' Uridine 'matching entry' bmse000816 1
no 'CAS Registry' 12693-39-9 'registry number' Uridine 'matching entry' bmse000816 1
no 'CAS Registry' 58-96-8 'registry number' Uridine 'matching entry' bmse000816 1
no 'CAS Registry' 68184-15-6 'registry number' Uridine 'matching entry' bmse000816 1
no CHEBI 16704 ? Uridine 'matching entry' bmse000816 1
no EINECS 200-407-5 ? Uridine 'matching entry' bmse000816 1
no NSC 20256 ? Uridine 'matching entry' bmse000816 1
no PDB URI 'Chemical Component' Uridine 'matching entry' bmse000816 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 bmse000816 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000816
_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 Uridine 'natural abundance' 1 $uridine Solute 20 mM sigma Uridine bmse000816 1
2 D2O ? ? ? Solvent 100 % ? ? bmse000816 1
3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000816 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000816 1
5 DSS ? ? ? Reference 500 uM ? ? bmse000816 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 bmse000816
_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 bmse000816 1
temperature 298 K bmse000816 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000816
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000816 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000816 1
Processing bmse000816 1
'Data analysis' bmse000816 1
'Peak picking' bmse000816 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_700
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_700
_NMR_spectrometer.Entry_ID bmse000816
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance II'
_NMR_spectrometer.Field_strength 700
save_
save_TCI_cryoprobe
_NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe
_NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe
_NMR_spectrometer_probe.Entry_ID bmse000816
_NMR_spectrometer_probe.ID 1
_NMR_spectrometer_probe.Details 'single z-axis gradient'
_NMR_spectrometer_probe.Manufacturer Bruker
_NMR_spectrometer_probe.Model 'TCI CryoProbe'
_NMR_spectrometer_probe.Diameter 5
loop_
_NMR_probe.Type
_NMR_probe.Entry_ID
_NMR_probe.NMR_spectrometer_probe_ID
Cryoprobe bmse000816 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000816
_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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000816 1
2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000816 1
3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000816 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000816 1
1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000816 1
1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000816 1
2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000816 1
2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000816 1
2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000816 1
3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000816 1
3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000816 1
3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000816 1
3 02.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000816 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 bmse000816
_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 bmse000816 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000816 1
stop_
save_