data_bmse000889
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000889
_Entry.Title D_cellobiose
_Entry.Version_type update
_Entry.Submission_date 2011-12-23
_Entry.Accession_date 2011-12-23
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-12-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000889
_Entry.BMRB_internal_directory_name D_cellobiose
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Entry_ID
1 Dan Bearden D. bmse000889
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 bmse000889
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2012-01-05 2011-12-23 original BMRB 'Original spectra from Birmingham' bmse000889
2 2012-09-13 2011-12-23 update BMRB 'Added PubChem SID 134228456 to database loop' bmse000889
3 2012-10-17 2011-12-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000889
4 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000889
5 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000889
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000889
_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. bmse000889 1
2 T. Barrett T. ? bmse000889 1
3 D. Benson D. A. bmse000889 1
4 S. Bryant S. H. bmse000889 1
5 K. Canese K. ? bmse000889 1
6 V. Chetvenin V. ? bmse000889 1
7 D. Church D. M. bmse000889 1
8 M. DiCuccio M. ? bmse000889 1
9 R. Edgar R. ? bmse000889 1
10 S. Federhen S. ? bmse000889 1
11 L. Geer L. Y. bmse000889 1
12 W. Helmberg W. ? bmse000889 1
13 Y. Kapustin Y. ? bmse000889 1
14 D. Kenton D. L. bmse000889 1
15 O. Khovayko O. ? bmse000889 1
16 D. Lipman D. J. bmse000889 1
17 T. Madden T. L. bmse000889 1
18 D. Maglott D. R. bmse000889 1
19 J. Ostell J. ? bmse000889 1
20 K. Pruitt K. D. bmse000889 1
21 G. Schuler G. D. bmse000889 1
22 L. Schriml L. M. bmse000889 1
23 E. Sequeira E. ? bmse000889 1
24 S. Sherry S. T. bmse000889 1
25 K. Sirotkin K. ? bmse000889 1
26 A. Souvorov A. ? bmse000889 1
27 G. Starchenko G. ? bmse000889 1
28 T. Suzek T. O. bmse000889 1
29 R. Tatusov R. ? bmse000889 1
30 T. Tatusova T. A. bmse000889 1
31 L. Bagner L. ? bmse000889 1
32 E. Yaschenko E. ? bmse000889 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000889
_Assembly.ID 1
_Assembly.Name D-Cellobiose
_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_cellobiose 1 $D_cellobiose yes native no no bmse000889 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_D_cellobiose
_Entity.Sf_category entity
_Entity.Sf_framecode D_cellobiose
_Entity.Entry_ID bmse000889
_Entity.ID 1
_Entity.Name D-cellobiose
_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 bmse000889 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 bmse000889
_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_cellobiose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000889 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 bmse000889
_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_cellobiose 'chemical synthesis' bmse000889 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 bmse000889
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name D-Cellobiose
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C12 H22 O11'
_Chem_comp.Formula_weight 342.2964800000
_Chem_comp.Formula_mono_iso_wt_nat 342.116211549
_Chem_comp.Formula_mono_iso_wt_13C 354.156469603
_Chem_comp.Formula_mono_iso_wt_15N 342.116211549
_Chem_comp.Formula_mono_iso_wt_13C_15N 354.156469603
_Chem_comp.Image_file_name bmse000889.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000889.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-(+)-Cellobiose synonym bmse000889 1
D-Glucosyl-beta-(1-4)-D-glucose synonym bmse000889 1
'D-Glucose, 4-O-beta-D-glucopyranosyl-' synonym bmse000889 1
Cellobiose synonym bmse000889 1
D-Cellobiose synonym bmse000889 1
4-(beta-D-Glucosido)-D-glucose synonym bmse000889 1
4-beta-D-Glucopyranosyl-D-glucopyranose synonym bmse000889 1
Cellose synonym bmse000889 1
4-O-beta-D-Glucopyranosyl-D-glucose synonym bmse000889 1
CELLOBIOSE synonym bmse000889 1
1-beta-D-Glucopyranosyl-4-D-glucopyranose synonym bmse000889 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/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1
;
INCHI na na bmse000889 1
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 INCHI ALATIS 3.003 bmse000889 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,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol
;
IUPAC bmse000889 1
;
(2R,3R,4S,5R,6S)-2-methylol-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
;
IUPAC_TRADITIONAL bmse000889 1
;
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
;
IUPAC_CAS bmse000889 1
;
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
;
IUPAC_OPENEYE bmse000889 1
;
(3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol
;
IUPAC_SYSTEMATIC bmse000889 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[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O bmse000889 1
canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000889 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
C10 C 6.8671 0.5000 1 bmse000889 1
C4 C 6.0010 1.0000 2 bmse000889 1
O23 O 6.8671 -0.5000 3 bmse000889 1
C7 C 7.7331 1.0000 4 bmse000889 1
O21 O 6.0010 2.0000 5 bmse000889 1
C2 C 5.1350 0.5000 6 bmse000889 1
C12 C 6.0010 -1.0000 7 bmse000889 1
C8 C 7.7331 2.0000 8 bmse000889 1
O17 O 8.5991 0.5000 9 bmse000889 1
C11 C 6.8671 2.5000 10 bmse000889 1
O14 O 4.2690 1.0000 11 bmse000889 1
O22 O 5.1350 -0.5000 12 bmse000889 1
C9 C 6.0010 -2.0000 13 bmse000889 1
O18 O 8.5991 2.5000 14 bmse000889 1
O20 O 6.8671 3.5000 15 bmse000889 1
C3 C 4.2690 -1.0000 16 bmse000889 1
C6 C 5.1350 -2.5000 17 bmse000889 1
O19 O 6.8671 -2.5000 18 bmse000889 1
C5 C 4.2690 -2.0000 19 bmse000889 1
C1 C 3.4030 -0.5000 20 bmse000889 1
O16 O 5.1350 -3.5000 21 bmse000889 1
O15 O 3.4030 -2.5000 22 bmse000889 1
O13 O 2.5369 -1.0000 23 bmse000889 1
H35 H 6.3301 0.1900 24 bmse000889 1
H29 H 5.4641 1.3100 25 bmse000889 1
H32 H 7.7331 0.3800 26 bmse000889 1
H26 H 4.7365 0.0251 27 bmse000889 1
H27 H 5.5335 0.0251 28 bmse000889 1
H37 H 6.5380 -1.3100 29 bmse000889 1
H33 H 7.7331 2.6200 30 bmse000889 1
H42 H 9.1360 0.8100 31 bmse000889 1
H36 H 7.4040 2.8100 32 bmse000889 1
H39 H 4.2690 1.6200 33 bmse000889 1
H34 H 6.5380 -1.6900 34 bmse000889 1
H43 H 8.5991 3.1200 35 bmse000889 1
H45 H 6.3301 3.8100 36 bmse000889 1
H28 H 4.2690 -0.3800 37 bmse000889 1
H31 H 5.6719 -2.8100 38 bmse000889 1
H44 H 6.8671 -3.1200 39 bmse000889 1
H30 H 4.2690 -2.6200 40 bmse000889 1
H24 H 3.8015 -0.0251 41 bmse000889 1
H25 H 3.0044 -0.0251 42 bmse000889 1
H41 H 4.5981 -3.8100 43 bmse000889 1
H40 H 3.4030 -3.1200 44 bmse000889 1
H38 H 2.0000 -0.6900 45 bmse000889 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C10 C1 BMRB bmse000889 1
C4 C2 BMRB bmse000889 1
O23 O3 BMRB bmse000889 1
C7 C4 BMRB bmse000889 1
O21 O5 BMRB bmse000889 1
C2 C6 BMRB bmse000889 1
C12 C7 BMRB bmse000889 1
C8 C8 BMRB bmse000889 1
O17 O9 BMRB bmse000889 1
C11 C10 BMRB bmse000889 1
O14 O11 BMRB bmse000889 1
O22 O12 BMRB bmse000889 1
C9 C13 BMRB bmse000889 1
O18 O14 BMRB bmse000889 1
O20 O15 BMRB bmse000889 1
C3 C16 BMRB bmse000889 1
C6 C17 BMRB bmse000889 1
O19 O18 BMRB bmse000889 1
C5 C19 BMRB bmse000889 1
C1 C20 BMRB bmse000889 1
O16 O21 BMRB bmse000889 1
O15 O22 BMRB bmse000889 1
O13 O23 BMRB bmse000889 1
H35 H24 BMRB bmse000889 1
H29 H25 BMRB bmse000889 1
H32 H26 BMRB bmse000889 1
H26 H27 BMRB bmse000889 1
H27 H28 BMRB bmse000889 1
H37 H29 BMRB bmse000889 1
H33 H30 BMRB bmse000889 1
H42 H31 BMRB bmse000889 1
H36 H32 BMRB bmse000889 1
H39 H33 BMRB bmse000889 1
H34 H34 BMRB bmse000889 1
H43 H35 BMRB bmse000889 1
H45 H36 BMRB bmse000889 1
H28 H37 BMRB bmse000889 1
H31 H38 BMRB bmse000889 1
H44 H39 BMRB bmse000889 1
H30 H40 BMRB bmse000889 1
H24 H41 BMRB bmse000889 1
H25 H42 BMRB bmse000889 1
H41 H43 BMRB bmse000889 1
H40 H44 BMRB bmse000889 1
H38 H45 BMRB bmse000889 1
C10 C10 ALATIS bmse000889 1
C4 C4 ALATIS bmse000889 1
O23 O23 ALATIS bmse000889 1
C7 C7 ALATIS bmse000889 1
O21 O21 ALATIS bmse000889 1
C2 C2 ALATIS bmse000889 1
C12 C12 ALATIS bmse000889 1
C8 C8 ALATIS bmse000889 1
O17 O17 ALATIS bmse000889 1
C11 C11 ALATIS bmse000889 1
O14 O14 ALATIS bmse000889 1
O22 O22 ALATIS bmse000889 1
C9 C9 ALATIS bmse000889 1
O18 O18 ALATIS bmse000889 1
O20 O20 ALATIS bmse000889 1
C3 C3 ALATIS bmse000889 1
C6 C6 ALATIS bmse000889 1
O19 O19 ALATIS bmse000889 1
C5 C5 ALATIS bmse000889 1
C1 C1 ALATIS bmse000889 1
O16 O16 ALATIS bmse000889 1
O15 O15 ALATIS bmse000889 1
O13 O13 ALATIS bmse000889 1
H35 H35 ALATIS bmse000889 1
H29 H29 ALATIS bmse000889 1
H32 H32 ALATIS bmse000889 1
H26 H26 ALATIS bmse000889 1
H27 H27 ALATIS bmse000889 1
H37 H37 ALATIS bmse000889 1
H33 H33 ALATIS bmse000889 1
H42 H42 ALATIS bmse000889 1
H36 H36 ALATIS bmse000889 1
H39 H39 ALATIS bmse000889 1
H34 H34 ALATIS bmse000889 1
H43 H43 ALATIS bmse000889 1
H45 H45 ALATIS bmse000889 1
H28 H28 ALATIS bmse000889 1
H31 H31 ALATIS bmse000889 1
H44 H44 ALATIS bmse000889 1
H30 H30 ALATIS bmse000889 1
H24 H24 ALATIS bmse000889 1
H25 H25 ALATIS bmse000889 1
H41 H41 ALATIS bmse000889 1
H40 H40 ALATIS bmse000889 1
H38 H38 ALATIS bmse000889 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 C10 C4 bmse000889 1
2 covalent SING C10 O23 bmse000889 1
3 covalent SING C10 C7 bmse000889 1
4 covalent SING C10 H35 bmse000889 1
5 covalent SING C4 O21 bmse000889 1
6 covalent SING C4 C2 bmse000889 1
7 covalent SING C4 H29 bmse000889 1
8 covalent SING O23 C12 bmse000889 1
9 covalent SING C7 C8 bmse000889 1
10 covalent SING C7 O17 bmse000889 1
11 covalent SING C7 H32 bmse000889 1
12 covalent SING O21 C11 bmse000889 1
13 covalent SING C2 O14 bmse000889 1
14 covalent SING C2 H26 bmse000889 1
15 covalent SING C2 H27 bmse000889 1
16 covalent SING C12 O22 bmse000889 1
17 covalent SING C12 C9 bmse000889 1
18 covalent SING C12 H37 bmse000889 1
19 covalent SING C8 C11 bmse000889 1
20 covalent SING C8 O18 bmse000889 1
21 covalent SING C8 H33 bmse000889 1
22 covalent SING O17 H42 bmse000889 1
23 covalent SING C11 O20 bmse000889 1
24 covalent SING C11 H36 bmse000889 1
25 covalent SING O14 H39 bmse000889 1
26 covalent SING O22 C3 bmse000889 1
27 covalent SING C9 C6 bmse000889 1
28 covalent SING C9 O19 bmse000889 1
29 covalent SING C9 H34 bmse000889 1
30 covalent SING O18 H43 bmse000889 1
31 covalent SING O20 H45 bmse000889 1
32 covalent SING C3 C5 bmse000889 1
33 covalent SING C3 C1 bmse000889 1
34 covalent SING C3 H28 bmse000889 1
35 covalent SING C6 C5 bmse000889 1
36 covalent SING C6 O16 bmse000889 1
37 covalent SING C6 H31 bmse000889 1
38 covalent SING O19 H44 bmse000889 1
39 covalent SING C5 O15 bmse000889 1
40 covalent SING C5 H30 bmse000889 1
41 covalent SING C1 O13 bmse000889 1
42 covalent SING C1 H24 bmse000889 1
43 covalent SING C1 H25 bmse000889 1
44 covalent SING O16 H41 bmse000889 1
45 covalent SING O15 H40 bmse000889 1
46 covalent SING O13 H38 bmse000889 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 134228456 sid D-Cellobiose 'matching entry' bmse000889 1
no PubChem 154014 sid D-Cellobiose 'matching entry' bmse000889 1
no PubChem 10712 cid D-Cellobiose 'matching entry' bmse000889 1
no PubChem 3485 sid D-Cellobiose 'matching entry' bmse000889 1
no KEGG C00185 'compound ID' D-Cellobiose 'matching entry' bmse000889 1
no 'CAS Registry' 23315-16-4 'registry number' D-Cellobiose 'matching entry' bmse000889 1
no 'CAS Registry' 528-50-7 'registry number' D-Cellobiose 'matching entry' bmse000889 1
no CHEBI 17057 ? D-Cellobiose 'matching entry' bmse000889 1
no EINECS 208-436-5 ? D-Cellobiose 'matching entry' bmse000889 1
no PDB CBI 'Chemical Component' D-Cellobiose 'matching entry' bmse000889 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 bmse000889 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000889
_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 Cellobiose 'natural abundance' 1 $D_cellobiose Solute 20 mM sigma Cellobiose bmse000889 1
2 D2O ? ? ? Solvent 100 % ? ? bmse000889 1
3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000889 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000889 1
5 DSS ? ? ? Reference 0.1 % ? ? bmse000889 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 bmse000889
_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 bmse000889 1
temperature 298 K bmse000889 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000889
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000889 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000889 1
Processing bmse000889 1
'Data analysis' bmse000889 1
'Peak picking' bmse000889 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 bmse000889
_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 bmse000889
_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 bmse000889 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 bmse000889
_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 bmse000889 1
2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000889 1
3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000889 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' bmse000889 1
1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000889 1
1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000889 1
2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000889 1
2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000889 1
2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000889 1
3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000889 1
3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000889 1
3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000889 1
3 02.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000889 1
3 03.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000889 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 bmse000889
_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 bmse000889 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000889 1
stop_
save_