data_bmse000687
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000687
_Entry.Title N_3_indolylacetyl_L_alanine
_Entry.Version_type update
_Entry.Submission_date 2010-01-20
_Entry.Accession_date 2010-01-20
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2010-01-20
_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/BMSE000687
_Entry.BMRB_internal_directory_name N_3_indolylacetyl_L_alanine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000687
2 Mark Anderson E. bmse000687
3 John Markley L. bmse000687
4 Ravi Rapolu ? bmse000687
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 bmse000687
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000687
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 13 bmse000687
'1H chemical shifts' 11 bmse000687
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 . . 2010-01-20 2010-01-20 original BMRB 'Original spectra from MMC' bmse000687
2 . . 2010-08-17 2010-01-20 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000687
3 . . 2010-11-12 2010-01-20 update BMRB 'Reset sweep widths to those found in parameter files' bmse000687
4 . . 2010-11-12 2010-01-20 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000687
5 . . 2011-01-31 2010-01-20 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000687
6 . . 2011-03-04 2010-01-20 update BMRB 'Fixed peak list ID issue' bmse000687
7 . . 2011-04-04 2010-01-20 update BMRB 'Added Provenance tag to chem_comp' bmse000687
8 . . 2011-04-11 2010-01-20 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000687
9 . . 2011-09-09 2010-01-20 update BMRB 'Brought up to date with latest Dictionary' bmse000687
10 . . 2011-12-14 2010-01-20 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000687
11 . . 2011-12-16 2010-01-20 update BMRB 'Standardized solvent' bmse000687
12 . . 2012-09-13 2010-01-20 update BMRB 'Added PubChem SID 111677825 to database loop' bmse000687
13 . . 2012-10-17 2010-01-20 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000687
14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000687
15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000687
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000687
_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. bmse000687 1
2 T. Barrett T. ? bmse000687 1
3 D. Benson D. A. bmse000687 1
4 S. Bryant S. H. bmse000687 1
5 K. Canese K. ? bmse000687 1
6 V. Chetvenin V. ? bmse000687 1
7 D. Church D. M. bmse000687 1
8 M. DiCuccio M. ? bmse000687 1
9 R. Edgar R. ? bmse000687 1
10 S. Federhen S. ? bmse000687 1
11 L. Geer L. Y. bmse000687 1
12 W. Helmberg W. ? bmse000687 1
13 Y. Kapustin Y. ? bmse000687 1
14 D. Kenton D. L. bmse000687 1
15 O. Khovayko O. ? bmse000687 1
16 D. Lipman D. J. bmse000687 1
17 T. Madden T. L. bmse000687 1
18 D. Maglott D. R. bmse000687 1
19 J. Ostell J. ? bmse000687 1
20 K. Pruitt K. D. bmse000687 1
21 G. Schuler G. D. bmse000687 1
22 L. Schriml L. M. bmse000687 1
23 E. Sequeira E. ? bmse000687 1
24 S. Sherry S. T. bmse000687 1
25 K. Sirotkin K. ? bmse000687 1
26 A. Souvorov A. ? bmse000687 1
27 G. Starchenko G. ? bmse000687 1
28 T. Suzek T. O. bmse000687 1
29 R. Tatusov R. ? bmse000687 1
30 T. Tatusova T. A. bmse000687 1
31 L. Bagner L. ? bmse000687 1
32 E. Yaschenko E. ? bmse000687 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000687
_Assembly.ID 1
_Assembly.Name N-(3-indolylacetyl)-L-alanine
_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 N-(3-indolylacetyl)-L-alanine 1 $N-3-indolylacetyl-L-alanine yes native no no bmse000687 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_N-3-indolylacetyl-L-alanine
_Entity.Sf_category entity
_Entity.Sf_framecode N-3-indolylacetyl-L-alanine
_Entity.Entry_ID bmse000687
_Entity.ID 1
_Entity.Name N-(3-indolylacetyl)-L-alanine
_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 bmse000687 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 bmse000687
_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 $N-3-indolylacetyl-L-alanine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000687 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 bmse000687
_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 $N-3-indolylacetyl-L-alanine 'chemical synthesis' bmse000687 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 bmse000687
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name N-(3-indolylacetyl)-L-alanine
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000687
_Chem_comp.InChI_code InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C13 H14 N2 O3'
_Chem_comp.Formula_weight 246.26186
_Chem_comp.Formula_mono_iso_wt_nat 246.1004423261
_Chem_comp.Formula_mono_iso_wt_13C 259.1440552175
_Chem_comp.Formula_mono_iso_wt_15N 248.0945121125
_Chem_comp.Formula_mono_iso_wt_13C_15N 261.1381250039
_Chem_comp.Image_file_name bmse000687.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000687.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
N-(3-Indolylacetyl)-L-alanine synonym bmse000687 1
IAA-L-Ala synonym bmse000687 1
'L-Alanine, N-(1H-indol-3-ylacetyl)- (9CI)' synonym bmse000687 1
Indole-3-acetyl-L-alanine synonym bmse000687 1
'L-alanine, N-(1H-indol-3-ylacetyl)-' synonym bmse000687 1
'Alanine, N-indol-3-ylacetyl- (6CI) Indole-3-acetylalanine N-(3-Indolylacetyl)-L-alanine' synonym bmse000687 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/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
;
INCHI na na bmse000687 1
InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 INCHI ALATIS 3.003 bmse000687 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
'(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid' PUBCHEM_IUPAC_NAME bmse000687 1
'(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000687 1
'(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000687 1
'(2S)-2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000687 1
'(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000687 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 bmse000687 1
isomeric C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 bmse000687 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
O16 O 6.6353 -0.5179 1 bmse000687 1
O17 O 8.5458 2.5398 2 bmse000687 1
O18 O 6.8994 3.0779 3 bmse000687 1
N14 N 4.6783 -2.5398 4 bmse000687 1
N15 N 6.2781 1.1769 5 bmse000687 1
C9 C 4.6783 -0.9304 6 bmse000687 1
C10 C 3.7321 -1.2351 7 bmse000687 1
C6 C 4.9889 0.0201 8 bmse000687 1
C11 C 3.7321 -2.2351 9 bmse000687 1
C7 C 5.2619 -1.7351 10 bmse000687 1
C12 C 5.9674 0.2264 11 bmse000687 1
C8 C 7.2566 1.3831 12 bmse000687 1
C4 C 2.8660 -0.7351 13 bmse000687 1
C5 C 2.8660 -2.7351 14 bmse000687 1
C2 C 2.0000 -1.2351 15 bmse000687 1
C3 C 2.0000 -2.2351 16 bmse000687 1
C1 C 7.9245 0.6388 17 bmse000687 1
C13 C 7.5673 2.3336 18 bmse000687 1
H26 H 4.9684 0.6398 19 bmse000687 1
H27 H 4.3751 0.1075 20 bmse000687 1
H28 H 5.8819 -1.7351 21 bmse000687 1
H30 H 4.8709 -3.1292 22 bmse000687 1
H29 H 7.0640 0.7938 23 bmse000687 1
H24 H 2.8660 -0.1151 24 bmse000687 1
H31 H 5.8640 1.6384 25 bmse000687 1
H25 H 2.8660 -3.3551 26 bmse000687 1
H22 H 1.4631 -0.9251 27 bmse000687 1
H19 H 8.3385 0.1773 28 bmse000687 1
H20 H 8.3859 1.0529 29 bmse000687 1
H21 H 7.4630 0.2247 30 bmse000687 1
H23 H 1.4631 -2.5451 31 bmse000687 1
H32 H 8.7384 3.1292 32 bmse000687 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O16 O1 BMRB bmse000687 1
O17 O2 BMRB bmse000687 1
O18 O3 BMRB bmse000687 1
N14 N4 BMRB bmse000687 1
N15 N5 BMRB bmse000687 1
C9 C6 BMRB bmse000687 1
C10 C7 BMRB bmse000687 1
C6 C8 BMRB bmse000687 1
C11 C9 BMRB bmse000687 1
C7 C10 BMRB bmse000687 1
C12 C11 BMRB bmse000687 1
C8 C12 BMRB bmse000687 1
C4 C13 BMRB bmse000687 1
C5 C14 BMRB bmse000687 1
C2 C15 BMRB bmse000687 1
C3 C16 BMRB bmse000687 1
C1 C17 BMRB bmse000687 1
C13 C18 BMRB bmse000687 1
H26 H19 BMRB bmse000687 1
H27 H20 BMRB bmse000687 1
H28 H21 BMRB bmse000687 1
H30 H22 BMRB bmse000687 1
H29 H23 BMRB bmse000687 1
H24 H24 BMRB bmse000687 1
H31 H25 BMRB bmse000687 1
H25 H26 BMRB bmse000687 1
H22 H27 BMRB bmse000687 1
H19 H28 BMRB bmse000687 1
H20 H29 BMRB bmse000687 1
H21 H30 BMRB bmse000687 1
H23 H31 BMRB bmse000687 1
H32 H32 BMRB bmse000687 1
O16 O16 ALATIS bmse000687 1
O17 O17 ALATIS bmse000687 1
O18 O18 ALATIS bmse000687 1
N14 N14 ALATIS bmse000687 1
N15 N15 ALATIS bmse000687 1
C9 C9 ALATIS bmse000687 1
C10 C10 ALATIS bmse000687 1
C6 C6 ALATIS bmse000687 1
C11 C11 ALATIS bmse000687 1
C7 C7 ALATIS bmse000687 1
C12 C12 ALATIS bmse000687 1
C8 C8 ALATIS bmse000687 1
C4 C4 ALATIS bmse000687 1
C5 C5 ALATIS bmse000687 1
C2 C2 ALATIS bmse000687 1
C3 C3 ALATIS bmse000687 1
C1 C1 ALATIS bmse000687 1
C13 C13 ALATIS bmse000687 1
H26 H26 ALATIS bmse000687 1
H27 H27 ALATIS bmse000687 1
H28 H28 ALATIS bmse000687 1
H30 H30 ALATIS bmse000687 1
H29 H29 ALATIS bmse000687 1
H24 H24 ALATIS bmse000687 1
H31 H31 ALATIS bmse000687 1
H25 H25 ALATIS bmse000687 1
H22 H22 ALATIS bmse000687 1
H19 H19 ALATIS bmse000687 1
H20 H20 ALATIS bmse000687 1
H21 H21 ALATIS bmse000687 1
H23 H23 ALATIS bmse000687 1
H32 H32 ALATIS bmse000687 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 DOUB O16 C12 bmse000687 1
2 covalent SING O17 C13 bmse000687 1
3 covalent SING O17 H32 bmse000687 1
4 covalent DOUB O18 C13 bmse000687 1
5 covalent SING N14 C11 bmse000687 1
6 covalent SING N14 C7 bmse000687 1
7 covalent SING N14 H30 bmse000687 1
8 covalent SING N15 C12 bmse000687 1
9 covalent SING C8 N15 bmse000687 1
10 covalent SING N15 H31 bmse000687 1
11 covalent SING C9 C10 bmse000687 1
12 covalent SING C9 C6 bmse000687 1
13 covalent DOUB C9 C7 bmse000687 1
14 covalent SING C10 C11 bmse000687 1
15 covalent DOUB C10 C4 bmse000687 1
16 covalent SING C6 C12 bmse000687 1
17 covalent SING C6 H26 bmse000687 1
18 covalent SING C6 H27 bmse000687 1
19 covalent DOUB C11 C5 bmse000687 1
20 covalent SING C7 H28 bmse000687 1
21 covalent SING C8 C1 bmse000687 1
22 covalent SING C8 C13 bmse000687 1
23 covalent SING C8 H29 bmse000687 1
24 covalent SING C4 C2 bmse000687 1
25 covalent SING C4 H24 bmse000687 1
26 covalent SING C5 C3 bmse000687 1
27 covalent SING C5 H25 bmse000687 1
28 covalent DOUB C2 C3 bmse000687 1
29 covalent SING C2 H22 bmse000687 1
30 covalent SING C3 H23 bmse000687 1
31 covalent SING C1 H19 bmse000687 1
32 covalent SING C1 H20 bmse000687 1
33 covalent SING C1 H21 bmse000687 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 111677825 sid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
no PubChem 644225 cid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
no PubChem 841896 sid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
no PubChem 43765931 sid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
no PubChem 24861360 sid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
no 'CAS Registry' 57105-39-2 'registry number' N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
no Sigma-Aldrich 345911_ALDRICH ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
no ChemSpider 559246 ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
no BIND 2055 ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
yes MMCD cq_10423 ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1
yes MDL MFCD00050395 ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 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 bmse000687 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000687
_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 N-(3-indolylacetyl)-L-alanine 'natural abundance' 1 $N-3-indolylacetyl-L-alanine Solute Saturated 1 Sigma N-(3-indolylacetyl)-L-alanine n/a bmse000687 1
2 ethanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000687 1
3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000687 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 bmse000687
_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 n/a pH bmse000687 1
temperature 298 K bmse000687 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000687
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000687 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000687 1
Processing bmse000687 1
'Data analysis' bmse000687 1
'Peak picking' bmse000687 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000687
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000687 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000687 2
Processing bmse000687 2
'Data analysis' bmse000687 2
'Peak picking' bmse000687 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000687
_Software.ID 3
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000687 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000687 3
'Peak picking' bmse000687 3
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 bmse000687
_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 bmse000687
_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 bmse000687 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1
8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 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' bmse000687 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1
7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1
8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1
8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000687 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 bmse000687
_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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000687 1
C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000687 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 bmse000687
_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 bmse000687 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000687 1
3 '1D 13C' 1 $sample_1 bmse000687 1
4 '1D DEPT90' 1 $sample_1 bmse000687 1
5 '1D DEPT135' 1 $sample_1 bmse000687 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000687 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000687 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000687 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 bmse000687 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 C9 C 13 108.696 1 C6 bmse000687 1
2 1 1 1 C10 C 13 128.161 1 C7 bmse000687 1
3 1 1 1 C6 C 13 33.545 1 C8 bmse000687 1
4 1 1 1 C11 C 13 137.653 1 C9 bmse000687 1
5 1 1 1 C7 C 13 124.456 1 C10 bmse000687 1
6 1 1 1 C12 C 13 173.712 1 C11 bmse000687 1
7 1 1 1 C8 C 13 48.928 1 C12 bmse000687 1
8 1 1 1 C4 C 13 119.078 1 C13 bmse000687 1
9 1 1 1 C5 C 13 111.985 1 C14 bmse000687 1
10 1 1 1 C2 C 13 119.477 1 C15 bmse000687 1
11 1 1 1 C3 C 13 122.036 1 C16 bmse000687 1
12 1 1 1 C1 C 13 17.878 1 C17 bmse000687 1
13 1 1 1 C13 C 13 175.271 1 C18 bmse000687 1
14 1 1 1 H26 H 1 3.691 1 H19 bmse000687 1
15 1 1 1 H27 H 1 3.691 1 H20 bmse000687 1
16 1 1 1 H28 H 1 7.187 1 H21 bmse000687 1
17 1 1 1 H29 H 1 4.413 1 H23 bmse000687 1
18 1 1 1 H24 H 1 7.542 1 H24 bmse000687 1
19 1 1 1 H25 H 1 7.342 1 H26 bmse000687 1
20 1 1 1 H22 H 1 6.977 1 H27 bmse000687 1
21 1 1 1 H19 H 1 1.335 1 H28 bmse000687 1
22 1 1 1 H20 H 1 1.335 1 H29 bmse000687 1
23 1 1 1 H21 H 1 1.335 1 H30 bmse000687 1
24 1 1 1 H23 H 1 7.059 1 H31 bmse000687 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 bmse000687
_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 bmse000687 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 bmse000687 1
2 $software_2 bmse000687 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000687 1
2 bmse000687 1
3 bmse000687 1
4 bmse000687 1
5 bmse000687 1
6 bmse000687 1
7 bmse000687 1
8 bmse000687 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 integration bmse000687 1
2 1 integration bmse000687 1
3 1 integration bmse000687 1
4 1 integration bmse000687 1
5 1 integration bmse000687 1
6 1 integration bmse000687 1
7 2 integration bmse000687 1
8 3 integration bmse000687 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 7.542 d bmse000687 1
2 1 7.342 d bmse000687 1
3 1 7.187 s bmse000687 1
4 1 7.059 s bmse000687 1
5 1 6.977 t bmse000687 1
6 1 4.413 q bmse000687 1
7 1 3.691 d bmse000687 1
8 1 1.335 d bmse000687 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 7.542 1 1 1 H24 bmse000687 1
2 1 7.342 1 1 1 H25 bmse000687 1
3 1 7.187 1 1 1 H28 bmse000687 1
4 1 7.059 1 1 1 H23 bmse000687 1
5 1 6.977 1 1 1 H22 bmse000687 1
6 1 4.413 1 1 1 H29 bmse000687 1
7 1 3.691 1 1 1 H26 bmse000687 1
7 1 3.691 1 1 1 H27 bmse000687 1
8 1 1.335 1 1 1 H19 bmse000687 1
8 1 1.335 1 1 1 H20 bmse000687 1
8 1 1.335 1 1 1 H21 bmse000687 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000687 1
2 bmse000687 1
3 bmse000687 1
4 bmse000687 1
5 bmse000687 1
6 bmse000687 1
7 bmse000687 1
8 bmse000687 1
9 bmse000687 1
10 bmse000687 1
11 bmse000687 1
12 bmse000687 1
13 bmse000687 1
14 bmse000687 1
15 bmse000687 1
16 bmse000687 1
17 bmse000687 1
18 bmse000687 1
19 bmse000687 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 17.912 Height bmse000687 1
2 18.361 Height bmse000687 1
3 17.448 Height bmse000687 1
4 19.049 Height bmse000687 1
5 24.636 Height bmse000687 1
6 9.209 Height bmse000687 1
7 17.618 Height bmse000687 1
8 10.908 Height bmse000687 1
9 12.598 Height bmse000687 1
10 18.318 Height bmse000687 1
11 8.082 Height bmse000687 1
12 5.022 Height bmse000687 1
13 13.791 Height bmse000687 1
14 12.814 Height bmse000687 1
15 3.966 Height bmse000687 1
16 40.561 Height bmse000687 1
17 39.956 Height bmse000687 1
18 55.066 Height bmse000687 1
19 54.336 Height bmse000687 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 7.548 bmse000687 1
2 1 7.532 bmse000687 1
3 1 7.348 bmse000687 1
4 1 7.331 bmse000687 1
5 1 7.185 bmse000687 1
6 1 7.073 bmse000687 1
7 1 7.058 bmse000687 1
8 1 7.044 bmse000687 1
9 1 6.991 bmse000687 1
10 1 6.976 bmse000687 1
11 1 6.962 bmse000687 1
12 1 4.434 bmse000687 1
13 1 4.419 bmse000687 1
14 1 4.404 bmse000687 1
15 1 4.391 bmse000687 1
16 1 3.694 bmse000687 1
17 1 3.688 bmse000687 1
18 1 1.343 bmse000687 1
19 1 1.329 bmse000687 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 bmse000687
_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 bmse000687 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 bmse000687 2
2 $software_2 bmse000687 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000687 2
2 bmse000687 2
3 bmse000687 2
4 bmse000687 2
5 bmse000687 2
6 bmse000687 2
7 bmse000687 2
8 bmse000687 2
9 bmse000687 2
10 bmse000687 2
11 bmse000687 2
12 bmse000687 2
13 bmse000687 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 1 175.271 bmse000687 2
2 1 173.712 bmse000687 2
3 1 137.653 bmse000687 2
4 1 128.161 bmse000687 2
5 1 124.456 bmse000687 2
6 1 122.036 bmse000687 2
7 1 119.477 bmse000687 2
8 1 119.078 bmse000687 2
9 1 111.985 bmse000687 2
10 1 108.696 bmse000687 2
11 1 48.928 bmse000687 2
12 1 33.545 bmse000687 2
13 1 17.878 bmse000687 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_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 1 175.271 1 1 1 C13 bmse000687 2
2 1 173.712 1 1 1 C12 bmse000687 2
3 1 137.653 1 1 1 C11 bmse000687 2
4 1 128.161 1 1 1 C10 bmse000687 2
5 1 124.456 1 1 1 C7 bmse000687 2
6 1 122.036 1 1 1 C3 bmse000687 2
7 1 119.477 1 1 1 C2 bmse000687 2
8 1 119.078 1 1 1 C4 bmse000687 2
9 1 111.985 1 1 1 C5 bmse000687 2
10 1 108.696 1 1 1 C9 bmse000687 2
11 1 48.928 1 1 1 C8 bmse000687 2
12 1 33.545 1 1 1 C6 bmse000687 2
13 1 17.878 1 1 1 C1 bmse000687 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000687 2
2 bmse000687 2
3 bmse000687 2
4 bmse000687 2
5 bmse000687 2
6 bmse000687 2
7 bmse000687 2
8 bmse000687 2
9 bmse000687 2
10 bmse000687 2
11 bmse000687 2
12 bmse000687 2
13 bmse000687 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 3.179 Height bmse000687 2
2 5.431 Height bmse000687 2
3 7.017 Height bmse000687 2
4 5.582 Height bmse000687 2
5 7.644 Height bmse000687 2
6 9.653 Height bmse000687 2
7 9.093 Height bmse000687 2
8 14.752 Height bmse000687 2
9 8.868 Height bmse000687 2
10 5.816 Height bmse000687 2
11 10.131 Height bmse000687 2
12 14.266 Height bmse000687 2
13 17.359 Height bmse000687 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 1 175.285 bmse000687 2
2 1 173.725 bmse000687 2
3 1 137.666 bmse000687 2
4 1 128.165 bmse000687 2
5 1 124.465 bmse000687 2
6 1 122.059 bmse000687 2
7 1 119.496 bmse000687 2
8 1 119.096 bmse000687 2
9 1 111.990 bmse000687 2
10 1 108.717 bmse000687 2
11 1 48.927 bmse000687 2
12 1 33.558 bmse000687 2
13 1 17.890 bmse000687 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 bmse000687
_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 bmse000687 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 bmse000687 3
2 $software_2 bmse000687 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000687 3
2 bmse000687 3
3 bmse000687 3
4 bmse000687 3
5 bmse000687 3
6 bmse000687 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 1 124.455 bmse000687 3
2 1 122.035 bmse000687 3
3 1 119.475 bmse000687 3
4 1 119.076 bmse000687 3
5 1 111.984 bmse000687 3
6 1 48.928 bmse000687 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 1 124.455 1 1 1 C7 bmse000687 3
2 1 122.035 1 1 1 C3 bmse000687 3
3 1 119.475 1 1 1 C2 bmse000687 3
4 1 119.076 1 1 1 C4 bmse000687 3
5 1 111.984 1 1 1 C5 bmse000687 3
6 1 48.928 1 1 1 C8 bmse000687 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 bmse000687
_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 bmse000687 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 bmse000687 4
2 $software_2 bmse000687 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000687 4
2 bmse000687 4
3 bmse000687 4
4 bmse000687 4
5 bmse000687 4
6 bmse000687 4
7 bmse000687 4
8 bmse000687 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 1 124.449 positive bmse000687 4
2 1 122.03 positive bmse000687 4
3 1 119.471 positive bmse000687 4
4 1 119.072 positive bmse000687 4
5 1 111.979 positive bmse000687 4
6 1 48.923 positive bmse000687 4
7 1 33.539 negative bmse000687 4
8 1 17.871 positive bmse000687 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 1 124.449 1 1 1 C7 bmse000687 4
2 1 122.03 1 1 1 C3 bmse000687 4
3 1 119.471 1 1 1 C2 bmse000687 4
4 1 119.072 1 1 1 C4 bmse000687 4
5 1 111.979 1 1 1 C5 bmse000687 4
6 1 48.923 1 1 1 C8 bmse000687 4
7 1 33.539 1 1 1 C6 bmse000687 4
8 1 17.871 1 1 1 C1 bmse000687 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 bmse000687
_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' 6493.50649350649 bmse000687 5
2 C 13 'Full C' 29664.5950108848 bmse000687 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 bmse000687 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000687 5
2 bmse000687 5
3 bmse000687 5
4 bmse000687 5
5 bmse000687 5
6 bmse000687 5
7 bmse000687 5
8 bmse000687 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 7.1801 bmse000687 5
1 2 124.4158 bmse000687 5
2 1 7.0543 bmse000687 5
2 2 122.1364 bmse000687 5
3 1 6.975 bmse000687 5
3 2 119.5721 bmse000687 5
4 1 7.5361 bmse000687 5
4 2 119.0972 bmse000687 5
5 1 7.3368 bmse000687 5
5 2 112.0692 bmse000687 5
6 1 4.4074 bmse000687 5
6 2 48.943 bmse000687 5
7 1 3.6897 bmse000687 5
7 2 33.5745 bmse000687 5
8 1 1.328 bmse000687 5
8 2 17.8097 bmse000687 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 7.1801 1 1 1 H28 ? bmse000687 5
1 2 124.4158 1 1 1 C7 ? bmse000687 5
2 1 7.0543 1 1 1 H23 'Long range coupling with peak(s) to c14, 15' bmse000687 5
2 2 122.1364 1 1 1 C3 'Long range coupling with peak(s) to c14, 15' bmse000687 5
3 1 6.975 1 1 1 H22 ? bmse000687 5
3 2 119.5721 1 1 1 C2 ? bmse000687 5
4 1 7.5361 1 1 1 H24 ? bmse000687 5
4 2 119.0972 1 1 1 C4 ? bmse000687 5
5 1 7.3368 1 1 1 H25 ? bmse000687 5
5 2 112.0692 1 1 1 C5 ? bmse000687 5
6 1 4.4074 1 1 1 H29 ? bmse000687 5
6 2 48.943 1 1 1 C8 ? bmse000687 5
7 1 3.6897 1 1 1 H26 ? bmse000687 5
7 1 3.6897 1 1 1 H27 ? bmse000687 5
7 2 33.5745 1 1 1 C6 ? bmse000687 5
8 1 1.328 1 1 1 H19 'Long range coupling with peak(s) to c12' bmse000687 5
8 1 1.328 1 1 1 H20 'Long range coupling with peak(s) to c12' bmse000687 5
8 1 1.328 1 1 1 H21 'Long range coupling with peak(s) to c12' bmse000687 5
8 2 17.8097 1 1 1 C1 'Long range coupling with peak(s) to c12' bmse000687 5
stop_
save_