data_bmse000942
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000942
_Entry.Title 2_deoxyinosine
_Entry.Version_type update
_Entry.Submission_date 2012-04-13
_Entry.Accession_date 2012-04-13
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2012-04-13
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1.1.21
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000942
_Entry.BMRB_internal_directory_name 2_deoxyinosine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000942
2 Mark Anderson E. bmse000942
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000942
2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000942
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000942
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 10 bmse000942
'1H chemical shifts' 11 bmse000942
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2012-04-13 2012-04-13 original BMRB 'Original spectra from MMC' bmse000942
2 2012-06-21 2012-04-13 update BMRB 'removed existing spectral peaks' bmse000942
3 2012-06-21 2012-04-13 update BMRB 'Updating transitions; fixed peak description' bmse000942
4 2012-07-24 2012-04-13 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000942
5 2012-09-13 2012-04-13 update BMRB 'Added PubChem SID 144080943 to database loop' bmse000942
6 2012-10-17 2012-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000942
7 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000942
8 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000942
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000942
_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. bmse000942 1
2 T. Barrett T. ? bmse000942 1
3 D. Benson D. A. bmse000942 1
4 S. Bryant S. H. bmse000942 1
5 K. Canese K. ? bmse000942 1
6 V. Chetvenin V. ? bmse000942 1
7 D. Church D. M. bmse000942 1
8 M. DiCuccio M. ? bmse000942 1
9 R. Edgar R. ? bmse000942 1
10 S. Federhen S. ? bmse000942 1
11 L. Geer L. Y. bmse000942 1
12 W. Helmberg W. ? bmse000942 1
13 Y. Kapustin Y. ? bmse000942 1
14 D. Kenton D. L. bmse000942 1
15 O. Khovayko O. ? bmse000942 1
16 D. Lipman D. J. bmse000942 1
17 T. Madden T. L. bmse000942 1
18 D. Maglott D. R. bmse000942 1
19 J. Ostell J. ? bmse000942 1
20 K. Pruitt K. D. bmse000942 1
21 G. Schuler G. D. bmse000942 1
22 L. Schriml L. M. bmse000942 1
23 E. Sequeira E. ? bmse000942 1
24 S. Sherry S. T. bmse000942 1
25 K. Sirotkin K. ? bmse000942 1
26 A. Souvorov A. ? bmse000942 1
27 G. Starchenko G. ? bmse000942 1
28 T. Suzek T. O. bmse000942 1
29 R. Tatusov R. ? bmse000942 1
30 T. Tatusova T. A. bmse000942 1
31 L. Bagner L. ? bmse000942 1
32 E. Yaschenko E. ? bmse000942 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000942
_Assembly.ID 1
_Assembly.Name 2'-Deoxyinosine
_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 2'-Deoxyinosine 1 $2-Deoxyinosine yes native no no bmse000942 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_2-Deoxyinosine
_Entity.Sf_category entity
_Entity.Sf_framecode 2-Deoxyinosine
_Entity.Entry_ID bmse000942
_Entity.ID 1
_Entity.Name 2'-Deoxyinosine
_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 bmse000942 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 bmse000942
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $2-Deoxyinosine 'not applicable' bmse000942 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 bmse000942
_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 $2-Deoxyinosine 'chemical synthesis' bmse000942 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 bmse000942
_Chem_comp.ID 1
_Chem_comp.Name 2'-Deoxyinosine
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000942
_Chem_comp.InChI_code InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C10 H12 N4 O4'
_Chem_comp.Formula_weight 252.22668
_Chem_comp.Formula_mono_iso_wt_nat 252.0858548944
_Chem_comp.Formula_mono_iso_wt_13C 262.1194032724
_Chem_comp.Formula_mono_iso_wt_15N 256.0739944672
_Chem_comp.Formula_mono_iso_wt_13C_15N 266.1075428452
_Chem_comp.Image_file_name bmse000942.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000942.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
2'-Deoxyinosine synonym bmse000942 1
Deoxyinosine synonym bmse000942 1
9-(2-Deoxy-beta-D-ribofuranosyl)hypoxanthine synonym bmse000942 1
9-(2-deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine synonym bmse000942 1
9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one synonym bmse000942 1
"Inosine, 2'-deoxy-" synonym bmse000942 1
9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol synonym bmse000942 1
9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one synonym bmse000942 1
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol synonym bmse000942 1
d-Ino synonym bmse000942 1
9-(2-deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine synonym bmse000942 1
delta-Ino synonym bmse000942 1
9-(2-deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine synonym bmse000942 1
2deoxy-Inosine synonym bmse000942 1
2'-deoxyinosine synonym bmse000942 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/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
;
INCHI na na bmse000942 1
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHI ALATIS 3.003 bmse000942 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
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one PUBCHEM_IUPAC_NAME bmse000942 1
9-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000942 1
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000942 1
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one PUBCHEM_IUPAC_CAS_NAME bmse000942 1
9-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-3H-purin-6-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000942 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O bmse000942 1
isomeric C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)CO)O bmse000942 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
O18 O 4.4026 0.7369 1 bmse000942 1
O16 O 6.7523 1.8206 2 bmse000942 1
O15 O 5.3548 3.2384 3 bmse000942 1
O17 O 2.8660 -3.8284 4 bmse000942 1
N14 N 4.6783 -1.0237 5 bmse000942 1
N11 N 2.8660 -0.8284 6 bmse000942 1
N13 N 4.6783 -2.6332 7 bmse000942 1
N12 N 2.0000 -2.3284 8 bmse000942 1
C7 C 4.9889 -0.0732 9 bmse000942 1
C5 C 5.9422 1.2342 10 bmse000942 1
C1 C 5.9405 0.2342 11 bmse000942 1
C6 C 4.9917 1.5449 12 bmse000942 1
C2 C 4.6844 2.4964 13 bmse000942 1
C9 C 3.7320 -1.3284 14 bmse000942 1
C4 C 5.2619 -1.8284 15 bmse000942 1
C8 C 3.7320 -2.3284 16 bmse000942 1
C10 C 2.8660 -2.8284 17 bmse000942 1
C3 C 2.0000 -1.3284 18 bmse000942 1
H27 H 5.4266 -0.5123 19 bmse000942 1
H19 H 6.0684 -0.3725 20 bmse000942 1
H20 H 6.5572 0.2979 21 bmse000942 1
H25 H 5.8463 1.8467 22 bmse000942 1
H26 H 4.3795 1.6429 23 bmse000942 1
H21 H 4.3035 2.9857 24 bmse000942 1
H22 H 4.1364 2.2063 25 bmse000942 1
H24 H 5.8819 -1.8284 26 bmse000942 1
H30 H 7.3182 1.5674 27 bmse000942 1
H28 H 2.8660 -0.2084 28 bmse000942 1
H29 H 5.1642 3.8284 29 bmse000942 1
H23 H 1.4631 -1.0184 30 bmse000942 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O18 O1 BMRB bmse000942 1
O16 O2 BMRB bmse000942 1
O15 O3 BMRB bmse000942 1
O17 O4 BMRB bmse000942 1
N14 N5 BMRB bmse000942 1
N11 N6 BMRB bmse000942 1
N13 N7 BMRB bmse000942 1
N12 N8 BMRB bmse000942 1
C7 C9 BMRB bmse000942 1
C5 C10 BMRB bmse000942 1
C1 C11 BMRB bmse000942 1
C6 C12 BMRB bmse000942 1
C2 C13 BMRB bmse000942 1
C9 C14 BMRB bmse000942 1
C4 C15 BMRB bmse000942 1
C8 C16 BMRB bmse000942 1
C10 C17 BMRB bmse000942 1
C3 C18 BMRB bmse000942 1
H27 H19 BMRB bmse000942 1
H19 H20 BMRB bmse000942 1
H20 H21 BMRB bmse000942 1
H25 H22 BMRB bmse000942 1
H26 H23 BMRB bmse000942 1
H21 H24 BMRB bmse000942 1
H22 H25 BMRB bmse000942 1
H24 H26 BMRB bmse000942 1
H30 H27 BMRB bmse000942 1
H28 H28 BMRB bmse000942 1
H29 H29 BMRB bmse000942 1
H23 H30 BMRB bmse000942 1
O18 O18 ALATIS bmse000942 1
O16 O16 ALATIS bmse000942 1
O15 O15 ALATIS bmse000942 1
O17 O17 ALATIS bmse000942 1
N14 N14 ALATIS bmse000942 1
N11 N11 ALATIS bmse000942 1
N13 N13 ALATIS bmse000942 1
N12 N12 ALATIS bmse000942 1
C7 C7 ALATIS bmse000942 1
C5 C5 ALATIS bmse000942 1
C1 C1 ALATIS bmse000942 1
C6 C6 ALATIS bmse000942 1
C2 C2 ALATIS bmse000942 1
C9 C9 ALATIS bmse000942 1
C4 C4 ALATIS bmse000942 1
C8 C8 ALATIS bmse000942 1
C10 C10 ALATIS bmse000942 1
C3 C3 ALATIS bmse000942 1
H27 H27 ALATIS bmse000942 1
H19 H19 ALATIS bmse000942 1
H20 H20 ALATIS bmse000942 1
H25 H25 ALATIS bmse000942 1
H26 H26 ALATIS bmse000942 1
H21 H21 ALATIS bmse000942 1
H22 H22 ALATIS bmse000942 1
H24 H24 ALATIS bmse000942 1
H30 H30 ALATIS bmse000942 1
H28 H28 ALATIS bmse000942 1
H29 H29 ALATIS bmse000942 1
H23 H23 ALATIS bmse000942 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 O18 C7 bmse000942 1
2 covalent SING O18 C6 bmse000942 1
3 covalent SING C5 O16 bmse000942 1
4 covalent SING O16 H30 bmse000942 1
5 covalent SING O15 C2 bmse000942 1
6 covalent SING O15 H29 bmse000942 1
7 covalent DOUB O17 C10 bmse000942 1
8 covalent SING C7 N14 bmse000942 1
9 covalent SING N14 C9 bmse000942 1
10 covalent SING N14 C4 bmse000942 1
11 covalent SING N11 C9 bmse000942 1
12 covalent SING N11 C3 bmse000942 1
13 covalent SING N11 H28 bmse000942 1
14 covalent DOUB N13 C4 bmse000942 1
15 covalent SING N13 C8 bmse000942 1
16 covalent SING N12 C10 bmse000942 1
17 covalent DOUB N12 C3 bmse000942 1
18 covalent SING C7 C1 bmse000942 1
19 covalent SING C7 H27 bmse000942 1
20 covalent SING C5 C1 bmse000942 1
21 covalent SING C5 C6 bmse000942 1
22 covalent SING C5 H25 bmse000942 1
23 covalent SING C1 H19 bmse000942 1
24 covalent SING C1 H20 bmse000942 1
25 covalent SING C6 C2 bmse000942 1
26 covalent SING C6 H26 bmse000942 1
27 covalent SING C2 H21 bmse000942 1
28 covalent SING C2 H22 bmse000942 1
29 covalent DOUB C9 C8 bmse000942 1
30 covalent SING C4 H24 bmse000942 1
31 covalent SING C8 C10 bmse000942 1
32 covalent SING C3 H23 bmse000942 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 144080943 sid 2'-Deoxyinosine 'matching entry' bmse000942 1
yes PubChem 65058 cid 2'-Deoxyinosine 'matching entry' bmse000942 1
yes CAS 890-38-0 ? 2'-Deoxyinosine 'matching entry' bmse000942 1
yes 'MDL number' MFCD00005762 ? 2'-Deoxyinosine 'matching entry' bmse000942 1
yes 'Beilstein Registry Number' 33517 ? 2'-Deoxyinosine 'matching entry' bmse000942 1
yes 'EC Number' 212-964-1 ? 2'-Deoxyinosine 'matching entry' bmse000942 1
no PubChem 92297511 sid 2'-Deoxyinosine 'matching entry' bmse000942 1
no PubChem 58152103 sid 2'-Deoxyinosine 'matching entry' bmse000942 1
no PubChem 8145150 sid 2'-Deoxyinosine 'matching entry' bmse000942 1
no PubChem 7859 sid 2'-Deoxyinosine 'matching entry' bmse000942 1
no PubChem 126522993 sid 2'-Deoxyinosine 'matching entry' bmse000942 1
no PubChem 24893935 sid 2'-Deoxyinosine 'matching entry' bmse000942 1
no 'CAS Registry' 890-38-0 'registry number' 2'-Deoxyinosine 'matching entry' bmse000942 1
no Sigma-Aldrich D5287_SIGMA ? 2'-Deoxyinosine 'matching entry' bmse000942 1
no 811 HMDB00071 ? 2'-Deoxyinosine 'matching entry' bmse000942 1
no ChEBI CHEBI:28997 ? 2'-Deoxyinosine 'matching entry' bmse000942 1
no KEGG C05512 'compound ID' 2'-Deoxyinosine 'matching entry' bmse000942 1
no ZINC ZINC12493443 ? 2'-Deoxyinosine 'matching entry' bmse000942 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 bmse000942 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000942
_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 2'-Deoxyinosine 'natural abundance' 1 $2-Deoxyinosine Solute 100 mM sigma 2'-Deoxyinosine bmse000942 1
2 D2O ? ? ? Solvent 100 % ? ? bmse000942 1
3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000942 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000942 1
5 DSS ? ? ? Reference 0.1 % ? ? bmse000942 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 bmse000942
_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 bmse000942 1
temperature 298 K bmse000942 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000942
_Software.ID 1
_Software.Name TopSpin
_Software.Version 3.0
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000942 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000942 1
Processing bmse000942 1
'Data analysis' bmse000942 1
'Peak picking' bmse000942 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_500
_NMR_spectrometer.Entry_ID bmse000942
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000942
_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_500 bmse000942 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1
8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1
9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 1
10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000942 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' bmse000942 1
1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000942 1
1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000942 1
1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000942 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000942 1
2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000942 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000942 1
3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000942 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000942 1
4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000942 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000942 1
5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000942 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000942 1
6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000942 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000942 1
7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000942 1
8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000942 1
8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000942 1
9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000942 1
9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000942 1
10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000942 1
10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000942 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 bmse000942
_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 bmse000942 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000942 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 bmse000942
_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 bmse000942 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000942 1
3 '1D 13C' 1 $sample_1 bmse000942 1
4 '1D DEPT90' 1 $sample_1 bmse000942 1
5 '1D DEPT135' 1 $sample_1 bmse000942 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000942 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000942 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000942 1
9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000942 1
10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000942 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 bmse000942 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 C7 C 13 87.380 1 C9 bmse000942 1
2 1 1 1 C5 C 13 73.791 1 C10 bmse000942 1
3 1 1 1 C1 C 13 41.835 1 C11 bmse000942 1
4 1 1 1 C6 C 13 90.162 1 C12 bmse000942 1
5 1 1 1 C2 C 13 64.236 1 C13 bmse000942 1
6 1 1 1 C9 C 13 151.138 1 C14 bmse000942 1
7 1 1 1 C4 C 13 142.765 1 C15 bmse000942 1
8 1 1 1 C8 C 13 126.769 1 C16 bmse000942 1
9 1 1 1 C10 C 13 161.519 1 C17 bmse000942 1
10 1 1 1 C3 C 13 148.819 1 C18 bmse000942 1
11 1 1 1 H27 H 1 6.475 1 H19 bmse000942 1
12 1 1 1 H19 H 1 2.837 1 H20 bmse000942 1
13 1 1 1 H19 H 1 2.590 1 H20 bmse000942 1
14 1 1 1 H20 H 1 2.837 1 H21 bmse000942 1
15 1 1 1 H20 H 1 2.590 1 H21 bmse000942 1
16 1 1 1 H25 H 1 4.650 1 H22 bmse000942 1
17 1 1 1 H26 H 1 4.169 1 H23 bmse000942 1
18 1 1 1 H21 H 1 3.800 1 H24 bmse000942 1
19 1 1 1 H22 H 1 3.800 1 H25 bmse000942 1
20 1 1 1 H24 H 1 8.310 1 H26 bmse000942 1
21 1 1 1 H23 H 1 8.202 1 H30 bmse000942 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 bmse000942
_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' 8012.82051282051 bmse000942 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000942 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000942 1
2 bmse000942 1
3 bmse000942 1
4 bmse000942 1
5 bmse000942 1
6 bmse000942 1
7 bmse000942 1
8 bmse000942 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 0.8 ? integration bmse000942 1
2 0.5 ? integration bmse000942 1
3 0.9 ? integration bmse000942 1
4 0.7 ? integration bmse000942 1
5 0.8 ? integration bmse000942 1
6 2 0.5 integration bmse000942 1
7 1 0.5 integration bmse000942 1
8 1 0.5 integration bmse000942 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 8.310 s bmse000942 1
2 1 8.202 s bmse000942 1
3 1 6.475 t bmse000942 1
4 1 4.650 qn bmse000942 1
5 1 4.169 q bmse000942 1
6 1 3.800 m bmse000942 1
7 1 2.837 m bmse000942 1
8 1 2.590 m bmse000942 1
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 8.310 1 1 1 1 H24 bmse000942 1
2 1 8.202 1 1 1 1 H23 bmse000942 1
3 1 6.475 1 1 1 1 H27 bmse000942 1
4 1 4.650 1 1 1 1 H25 bmse000942 1
5 1 4.169 1 1 1 1 H26 bmse000942 1
6 1 3.800 1 1 1 1 H21 bmse000942 1
6 1 3.800 1 1 1 1 H22 bmse000942 1
7 1 2.837 1 1 1 1 H19 bmse000942 1
7 1 2.837 1 1 1 1 H20 bmse000942 1
8 1 2.590 1 1 1 1 H19 bmse000942 1
8 1 2.590 1 1 1 1 H20 bmse000942 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000942 1
2 bmse000942 1
3 bmse000942 1
4 bmse000942 1
5 bmse000942 1
6 bmse000942 1
7 bmse000942 1
8 bmse000942 1
9 bmse000942 1
10 bmse000942 1
11 bmse000942 1
12 bmse000942 1
13 bmse000942 1
14 bmse000942 1
15 bmse000942 1
16 bmse000942 1
17 bmse000942 1
18 bmse000942 1
19 bmse000942 1
20 bmse000942 1
21 bmse000942 1
22 bmse000942 1
23 bmse000942 1
24 bmse000942 1
25 bmse000942 1
26 bmse000942 1
27 bmse000942 1
28 bmse000942 1
29 bmse000942 1
30 bmse000942 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 7.61 Height bmse000942 1
2 4.47 Height bmse000942 1
3 1.61 Height bmse000942 1
4 3.04 Height bmse000942 1
5 1.63 Height bmse000942 1
6 0.69 Height bmse000942 1
7 1.38 Height bmse000942 1
8 1.21 Height bmse000942 1
9 1.37 Height bmse000942 1
10 0.71 Height bmse000942 1
11 0.88 Height bmse000942 1
12 2.02 Height bmse000942 1
13 2.03 Height bmse000942 1
14 0.88 Height bmse000942 1
15 1.35 Height bmse000942 1
16 1.34 Height bmse000942 1
17 3.28 Height bmse000942 1
18 3.03 Height bmse000942 1
19 3.21 Height bmse000942 1
20 3.11 Height bmse000942 1
21 1.42 Height bmse000942 1
22 1.36 Height bmse000942 1
23 0.85 Height bmse000942 1
24 0.84 Height bmse000942 1
25 0.89 Height bmse000942 1
26 0.98 Height bmse000942 1
27 1.49 Height bmse000942 1
28 1.82 Height bmse000942 1
29 1.80 Height bmse000942 1
30 1.17 Height bmse000942 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 8.3096 bmse000942 1
2 1 8.2024 bmse000942 1
3 1 6.4890 bmse000942 1
4 1 6.4756 bmse000942 1
5 1 6.4620 bmse000942 1
6 1 4.6632 bmse000942 1
7 1 4.6560 bmse000942 1
8 1 4.6498 bmse000942 1
9 1 4.6438 bmse000942 1
10 1 4.6366 bmse000942 1
11 1 4.1804 bmse000942 1
12 1 4.1732 bmse000942 1
13 1 4.1645 bmse000942 1
14 1 4.1574 bmse000942 1
15 1 3.8458 bmse000942 1
16 1 3.8387 bmse000942 1
17 1 3.8206 bmse000942 1
18 1 3.8136 bmse000942 1
19 1 3.7882 bmse000942 1
20 1 3.7788 bmse000942 1
21 1 3.7630 bmse000942 1
22 1 3.7537 bmse000942 1
23 1 2.9306 bmse000942 1
24 1 2.9150 bmse000942 1
25 1 2.8989 bmse000942 1
26 1 2.8648 bmse000942 1
27 1 2.8517 bmse000942 1
28 1 2.8373 bmse000942 1
29 1 2.8234 bmse000942 1
30 1 2.8098 bmse000942 1
stop_
save_
save_spectral_peak_13C
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_13C
_Spectral_peak_list.Entry_ID bmse000942
_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 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' 29761.9047619048 bmse000942 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 bmse000942 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000942 2
2 bmse000942 2
3 bmse000942 2
4 bmse000942 2
5 bmse000942 2
6 bmse000942 2
7 bmse000942 2
8 bmse000942 2
9 bmse000942 2
10 bmse000942 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 161.519 bmse000942 2
2 1 151.138 bmse000942 2
3 1 148.819 bmse000942 2
4 1 142.765 bmse000942 2
5 1 126.769 bmse000942 2
6 1 90.162 bmse000942 2
7 1 87.380 bmse000942 2
8 1 73.791 bmse000942 2
9 1 64.236 bmse000942 2
10 1 41.835 bmse000942 2
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 161.519 1 1 1 1 C10 bmse000942 2
2 1 151.138 1 1 1 1 C9 bmse000942 2
3 1 148.819 1 1 1 1 C3 bmse000942 2
4 1 142.765 1 1 1 1 C4 bmse000942 2
5 1 126.769 1 1 1 1 C8 bmse000942 2
6 1 90.162 1 1 1 1 C6 bmse000942 2
7 1 87.380 1 1 1 1 C7 bmse000942 2
8 1 73.791 1 1 1 1 C5 bmse000942 2
9 1 64.236 1 1 1 1 C2 bmse000942 2
10 1 41.835 1 1 1 1 C1 bmse000942 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000942 2
2 bmse000942 2
3 bmse000942 2
4 bmse000942 2
5 bmse000942 2
6 bmse000942 2
7 bmse000942 2
8 bmse000942 2
9 bmse000942 2
10 bmse000942 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 4.02 Height bmse000942 2
2 5.30 Height bmse000942 2
3 12.05 Height bmse000942 2
4 11.33 Height bmse000942 2
5 5.24 Height bmse000942 2
6 13.23 Height bmse000942 2
7 12.69 Height bmse000942 2
8 15.00 Height bmse000942 2
9 11.91 Height bmse000942 2
10 13.20 Height bmse000942 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 161.5188 bmse000942 2
2 1 151.1378 bmse000942 2
3 1 148.8188 bmse000942 2
4 1 142.7652 bmse000942 2
5 1 126.7693 bmse000942 2
6 1 90.1621 bmse000942 2
7 1 87.3800 bmse000942 2
8 1 73.7905 bmse000942 2
9 1 64.2358 bmse000942 2
10 1 41.8354 bmse000942 2
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 bmse000942
_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' 29761.9047619048 bmse000942 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000942 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000942 3
2 bmse000942 3
3 bmse000942 3
4 bmse000942 3
5 bmse000942 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 1 148.818 bmse000942 3
2 1 142.765 bmse000942 3
3 1 90.163 bmse000942 3
4 1 87.380 bmse000942 3
5 1 73.791 bmse000942 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 148.818 1 1 1 1 C3 bmse000942 3
2 1 142.765 1 1 1 1 C4 bmse000942 3
3 1 90.163 1 1 1 1 C6 bmse000942 3
4 1 87.380 1 1 1 1 C7 bmse000942 3
5 1 73.791 1 1 1 1 C5 bmse000942 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 bmse000942
_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' 29761.9047619048 bmse000942 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 bmse000942 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000942 4
2 bmse000942 4
3 bmse000942 4
4 bmse000942 4
5 bmse000942 4
6 bmse000942 4
7 bmse000942 4
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 1 148.820 positive bmse000942 4
2 1 142.766 positive bmse000942 4
3 1 90.162 positive bmse000942 4
4 1 87.380 positive bmse000942 4
5 1 73.792 positive bmse000942 4
6 1 64.233 negative bmse000942 4
7 1 41.836 negative bmse000942 4
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 148.820 1 1 1 1 C3 bmse000942 4
2 1 142.766 1 1 1 1 C4 bmse000942 4
3 1 90.162 1 1 1 1 C6 bmse000942 4
4 1 87.380 1 1 1 1 C7 bmse000942 4
5 1 73.792 1 1 1 1 C5 bmse000942 4
6 1 64.233 1 1 1 1 C2 bmse000942 4
7 1 41.836 1 1 1 1 C1 bmse000942 4
stop_
save_
save_spectral_peak_HSQC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_HSQC
_Spectral_peak_list.Entry_ID bmse000942
_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' 6666.66666666667 bmse000942 5
2 C 13 'Full C' 20819.9001010167 bmse000942 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 bmse000942 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000942 5
2 bmse000942 5
3 bmse000942 5
4 bmse000942 5
5 bmse000942 5
6 bmse000942 5
7 bmse000942 5
8 bmse000942 5
9 bmse000942 5
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 8.200 1JCH bmse000942 5
1 2 148.637 1JCH bmse000942 5
2 1 8.308 1JCH bmse000942 5
2 2 142.689 1JCH bmse000942 5
3 1 4.167 1JCH bmse000942 5
3 2 90.007 1JCH bmse000942 5
4 1 6.477 1JCH bmse000942 5
4 2 87.288 1JCH bmse000942 5
5 1 4.649 1JCH bmse000942 5
5 2 73.601 1JCH bmse000942 5
6 1 3.821 1JCH bmse000942 5
6 2 64.053 1JCH bmse000942 5
7 1 3.777 1JCH bmse000942 5
7 2 64.048 1JCH bmse000942 5
8 1 2.841 1JCH bmse000942 5
8 2 41.644 1JCH bmse000942 5
9 1 2.590 1JCH bmse000942 5
9 2 41.648 1JCH bmse000942 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_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 8.200 1 1 1 1 H23 bmse000942 5
1 2 148.637 1 1 1 1 C3 bmse000942 5
2 1 8.308 1 1 1 1 H24 bmse000942 5
2 2 142.689 1 1 1 1 C4 bmse000942 5
3 1 4.167 1 1 1 1 H26 bmse000942 5
3 2 90.007 1 1 1 1 C6 bmse000942 5
4 1 6.477 1 1 1 1 H27 bmse000942 5
4 2 87.288 1 1 1 1 C7 bmse000942 5
5 1 4.649 1 1 1 1 H25 bmse000942 5
5 2 73.601 1 1 1 1 C5 bmse000942 5
6 1 3.821 1 1 1 1 H21 bmse000942 5
6 1 3.821 1 1 1 1 H22 bmse000942 5
6 2 64.053 1 1 1 1 C2 bmse000942 5
7 1 3.777 1 1 1 1 H21 bmse000942 5
7 1 3.777 1 1 1 1 H22 bmse000942 5
7 2 64.048 1 1 1 1 C2 bmse000942 5
8 1 2.841 1 1 1 1 H19 bmse000942 5
8 1 2.841 1 1 1 1 H20 bmse000942 5
8 2 41.644 1 1 1 1 C1 bmse000942 5
9 1 2.590 1 1 1 1 H19 bmse000942 5
9 1 2.590 1 1 1 1 H20 bmse000942 5
9 2 41.648 1 1 1 1 C1 bmse000942 5
stop_
save_
save_spectral_peak_HMBC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_HMBC
_Spectral_peak_list.Entry_ID bmse000942
_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 7
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC'
_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' 6666.66666666667 bmse000942 6
2 C 13 'Full C' 27916.7751765283 bmse000942 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 bmse000942 6
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000942 6
2 bmse000942 6
3 bmse000942 6
4 bmse000942 6
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 6.476 LR bmse000942 6
1 2 142.796 LR bmse000942 6
2 1 6.476 LR bmse000942 6
2 2 150.965 LR bmse000942 6
3 1 6.475 LR bmse000942 6
3 2 73.703 LR bmse000942 6
4 1 6.475 LR bmse000942 6
4 2 89.997 LR bmse000942 6
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_assembly_ID
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 6.476 1 1 1 1 H27 bmse000942 6
1 2 142.796 1 1 1 1 C4 bmse000942 6
2 1 6.476 1 1 1 1 H27 bmse000942 6
2 2 150.965 1 1 1 1 C9 bmse000942 6
3 1 6.475 1 1 1 1 H27 bmse000942 6
3 2 73.703 1 1 1 1 C5 bmse000942 6
4 1 6.475 1 1 1 1 H27 bmse000942 6
4 2 89.997 1 1 1 1 C6 bmse000942 6
stop_
save_