data_bmse000078
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000078
_Entry.Title creatine
_Entry.Version_type update
_Entry.Submission_date 2006-02-23
_Entry.Accession_date 2006-02-23
_Entry.Last_release_date 2013-03-26
_Entry.Original_release_date 2006-02-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.31
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000078
_Entry.BMRB_internal_directory_name creatine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre F. ? bmse000078
2 Mark Anderson M. E. bmse000078
3 John Markley J. L. bmse000078
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 bmse000078
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000078
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 4 bmse000078
'1H chemical shifts' 5 bmse000078
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000078
2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000078
3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000078
4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000078
5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000078
6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000078
7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000078
8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000078
9 2008-11-11 2006-02-23 update BMRB 'corrected experiment IDs for some spectral peak lists' bmse000078
10 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000078
11 2010-11-05 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000078
12 2010-11-05 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000078
13 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000078
14 2010-11-22 2006-02-23 update Author 'Assignments, 13C transition lists, 1Hp5 transition lists, 1H transition lists by Francisca Jofre' bmse000078
15 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000078
16 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000078
17 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000078
18 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000078
19 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000078
20 2011-09-28 2006-02-23 update BMRB 'Fixed name, sample, and/or conditions in spectral peaks' bmse000078
21 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from creatine for database consistency' bmse000078
22 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000078
23 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000078
24 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000078
25 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000078
26 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000078
27 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000078
28 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164924 to database loop' bmse000078
29 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000078
30 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000078
31 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000078
32 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000078
33 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000078
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000078
_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. bmse000078 1
2 T. Barrett T. ? bmse000078 1
3 D. Benson D. A. bmse000078 1
4 S. Bryant S. H. bmse000078 1
5 K. Canese K. ? bmse000078 1
6 V. Chetvenin V. ? bmse000078 1
7 D. Church D. M. bmse000078 1
8 M. DiCuccio M. ? bmse000078 1
9 R. Edgar R. ? bmse000078 1
10 S. Federhen S. ? bmse000078 1
11 L. Geer L. Y. bmse000078 1
12 W. Helmberg W. ? bmse000078 1
13 Y. Kapustin Y. ? bmse000078 1
14 D. Kenton D. L. bmse000078 1
15 O. Khovayko O. ? bmse000078 1
16 D. Lipman D. J. bmse000078 1
17 T. Madden T. L. bmse000078 1
18 D. Maglott D. R. bmse000078 1
19 J. Ostell J. ? bmse000078 1
20 K. Pruitt K. D. bmse000078 1
21 G. Schuler G. D. bmse000078 1
22 L. Schriml L. M. bmse000078 1
23 E. Sequeira E. ? bmse000078 1
24 S. Sherry S. T. bmse000078 1
25 K. Sirotkin K. ? bmse000078 1
26 A. Souvorov A. ? bmse000078 1
27 G. Starchenko G. ? bmse000078 1
28 T. Suzek T. O. bmse000078 1
29 R. Tatusov R. ? bmse000078 1
30 T. Tatusova T. A. bmse000078 1
31 L. Bagner L. ? bmse000078 1
32 E. Yaschenko E. ? bmse000078 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000078
_Assembly.ID 1
_Assembly.Name Creatine
_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 creatine 1 $creatine yes native no no bmse000078 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_creatine
_Entity.Sf_category entity
_Entity.Sf_framecode creatine
_Entity.Entry_ID bmse000078
_Entity.ID 1
_Entity.Name creatine
_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 bmse000078 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 bmse000078
_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 $creatine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000078 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 bmse000078
_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 $creatine 'chemical synthesis' bmse000078 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 bmse000078
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name Creatine
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C4 H9 N3 O2'
_Chem_comp.Formula_weight 131.1331600000
_Chem_comp.Formula_mono_iso_wt_nat 131.069476549
_Chem_comp.Formula_mono_iso_wt_13C 135.0828959
_Chem_comp.Formula_mono_iso_wt_15N 134.060581228
_Chem_comp.Formula_mono_iso_wt_13C_15N 138.0740005795
_Chem_comp.Image_file_name bmse000078.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000078.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
'alpha-Methylguanidino acetic acid' synonym bmse000078 1
N-Methyl-N-guanylglycine synonym bmse000078 1
Kreatin synonym bmse000078 1
Methylglycocyamine synonym bmse000078 1
Creatine synonym bmse000078 1
Krebiozon synonym bmse000078 1
N-Amidinosarcosine synonym bmse000078 1
'Glycine, N-(aminoiminomethyl)-N-methyl-' synonym bmse000078 1
'Creatine, hydrate' synonym bmse000078 1
'(alpha-Methylguanido)acetic acid' synonym bmse000078 1
Creatin synonym bmse000078 1
Pyrolysate synonym bmse000078 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/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHI na na bmse000078 1
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHI ALATIS 3.003 bmse000078 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
'2-(carbamimidoyl-methyl-amino)acetic acid' IUPAC bmse000078 1
'2-(amidino-methyl-amino)acetic acid' IUPAC_TRADITIONAL bmse000078 1
'2-(amidino-methyl-amino)acetic acid' IUPAC_CAS bmse000078 1
'2-(amidino-methyl-amino)acetic acid' IUPAC_OPENEYE bmse000078 1
'2-(carbamimidoyl-methyl-amino)ethanoic acid' IUPAC_SYSTEMATIC bmse000078 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric CN(CC(=O)O)C(=N)N bmse000078 1
canonical CN(CC(=O)O)C(=N)N bmse000078 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
C4 C 3.4030 -0.0950 1 bmse000078 1
N7 N 4.2690 0.4050 2 bmse000078 1
N5 N 3.4030 -1.0950 3 bmse000078 1
C3 C 6.0010 0.4050 4 bmse000078 1
C2 C 5.1350 -0.0950 5 bmse000078 1
O8 O 6.0010 1.4050 6 bmse000078 1
N6 N 2.5369 0.4050 7 bmse000078 1
O9 O 6.8671 -0.0950 8 bmse000078 1
C1 C 4.2690 1.4050 9 bmse000078 1
H15 H 2.8660 -1.4050 10 bmse000078 1
H13 H 4.7365 -0.5699 11 bmse000078 1
H14 H 5.5335 -0.5699 12 bmse000078 1
H16 H 2.0000 0.0950 13 bmse000078 1
H17 H 2.5369 1.0250 14 bmse000078 1
H18 H 7.4040 0.2150 15 bmse000078 1
H10 H 4.8890 1.4050 16 bmse000078 1
H11 H 4.2690 2.0250 17 bmse000078 1
H12 H 3.6490 1.4050 18 bmse000078 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C4 C1 BMRB bmse000078 1
N7 N2 BMRB bmse000078 1
N5 N3 BMRB bmse000078 1
C3 C4 BMRB bmse000078 1
C2 C5 BMRB bmse000078 1
O8 O6 BMRB bmse000078 1
N6 N7 BMRB bmse000078 1
O9 O8 BMRB bmse000078 1
C1 C9 BMRB bmse000078 1
H15 H10 BMRB bmse000078 1
H13 H11 BMRB bmse000078 1
H14 H12 BMRB bmse000078 1
H16 H13 BMRB bmse000078 1
H17 H14 BMRB bmse000078 1
H18 H15 BMRB bmse000078 1
H10 H16 BMRB bmse000078 1
H11 H17 BMRB bmse000078 1
H12 H18 BMRB bmse000078 1
C4 C4 ALATIS bmse000078 1
N7 N7 ALATIS bmse000078 1
N5 N5 ALATIS bmse000078 1
C3 C3 ALATIS bmse000078 1
C2 C2 ALATIS bmse000078 1
O8 O8 ALATIS bmse000078 1
N6 N6 ALATIS bmse000078 1
O9 O9 ALATIS bmse000078 1
C1 C1 ALATIS bmse000078 1
H15 H15 ALATIS bmse000078 1
H13 H13 ALATIS bmse000078 1
H14 H14 ALATIS bmse000078 1
H16 H16 ALATIS bmse000078 1
H17 H17 ALATIS bmse000078 1
H18 H18 ALATIS bmse000078 1
H10 H10 ALATIS bmse000078 1
H11 H11 ALATIS bmse000078 1
H12 H12 ALATIS bmse000078 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 C4 N7 bmse000078 1
2 covalent DOUB C4 N5 bmse000078 1
3 covalent SING C4 N6 bmse000078 1
4 covalent SING N7 C2 bmse000078 1
5 covalent SING N7 C1 bmse000078 1
6 covalent SING N5 H15 bmse000078 1
7 covalent SING C3 C2 bmse000078 1
8 covalent DOUB C3 O8 bmse000078 1
9 covalent SING C3 O9 bmse000078 1
10 covalent SING C2 H13 bmse000078 1
11 covalent SING C2 H14 bmse000078 1
12 covalent SING N6 H16 bmse000078 1
13 covalent SING N6 H17 bmse000078 1
14 covalent SING O9 H18 bmse000078 1
15 covalent SING C1 H10 bmse000078 1
16 covalent SING C1 H11 bmse000078 1
17 covalent SING C1 H12 bmse000078 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 85164924 sid Creatine 'matching entry' bmse000078 1
no PubChem 148804 sid Creatine 'matching entry' bmse000078 1
no PubChem 586 cid Creatine 'matching entry' bmse000078 1
no PubChem 3594 sid Creatine 'matching entry' bmse000078 1
no KEGG C00300 'compound ID' Creatine 'matching entry' bmse000078 1
no 'CAS Registry' 57-00-1 'registry number' Creatine 'matching entry' bmse000078 1
no CHEBI 16919 ? Creatine 'matching entry' bmse000078 1
no EINECS 200-306-6 ? Creatine 'matching entry' bmse000078 1
no NSC 8752 ? Creatine 'matching entry' bmse000078 1
no PDB CRN 'Chemical Component' Creatine 'matching entry' bmse000078 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 bmse000078 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000078
_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 Creatine 'natural abundance' 1 $creatine Solute 100 mM sigma/aldrich Creatine bmse000078 1
2 D2O ? ? ? Solvent 100 % ? ? bmse000078 1
3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000078 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000078 1
5 DSS ? ? ? Reference 500 uM ? ? bmse000078 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse000078
_Sample.ID 2
_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 Creatine 'natural abundance' 1 $creatine Solute 0.5 mM sigma/aldrich Creatine bmse000078 2
2 D2O ? ? ? Solvent 100 % ? ? bmse000078 2
3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000078 2
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000078 2
5 DSS ? ? ? Reference 2.5 uM ? ? bmse000078 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID bmse000078
_Sample.ID 3
_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 Creatine 'natural abundance' 1 $creatine Solute 2.0 mM sigma/aldrich Creatine bmse000078 3
2 D2O ? ? ? Solvent 100 % ? ? bmse000078 3
3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000078 3
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000078 3
5 DSS ? ? ? Reference 10 uM ? ? bmse000078 3
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 bmse000078
_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 bmse000078 1
temperature 298 K bmse000078 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000078
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000078 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000078 1
Processing bmse000078 1
'Data analysis' bmse000078 1
'Peak picking' bmse000078 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000078
_Software.ID 2
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000078 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000078 2
'Peak picking' bmse000078 2
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 bmse000078
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
save_Bruker_DMX_400
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_400
_NMR_spectrometer.Entry_ID bmse000078
_NMR_spectrometer.ID 2
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 400
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000078
_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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000078 1
11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000078 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.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000078 1
1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000078 1
2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000078 1
2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000078 1
3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000078 1
3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000078 1
4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000078 1
4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000078 1
5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000078 1
5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000078 1
6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000078 1
7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000078 1
7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000078 1
8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000078 1
8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000078 1
9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000078 1
9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000078 1
10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000078 1
10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000078 1
10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000078 1
11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000078 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 bmse000078
_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 bmse000078 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000078 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 bmse000078
_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, 0.5 mM' 1 $sample_1 bmse000078 1
2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000078 1
3 '1D 1H' 1 $sample_1 bmse000078 1
4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000078 1
5 '1D 13C' 1 $sample_1 bmse000078 1
6 '1D DEPT90' 1 $sample_1 bmse000078 1
7 '1D DEPT135' 1 $sample_1 bmse000078 1
8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000078 1
9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000078 1
10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000078 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 bmse000078 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 C4 C 13 159.820 1 C1 bmse000078 1
2 1 1 1 C3 C 13 177.426 1 C4 bmse000078 1
3 1 1 1 C2 C 13 56.555 1 C5 bmse000078 1
4 1 1 1 C1 C 13 39.653 1 C9 bmse000078 1
5 1 1 1 H13 H 1 3.920 1 H11 bmse000078 1
6 1 1 1 H14 H 1 3.920 1 H12 bmse000078 1
7 1 1 1 H10 H 1 3.024 1 H16 bmse000078 1
8 1 1 1 H11 H 1 3.024 1 H17 bmse000078 1
9 1 1 1 H12 H 1 3.024 1 H18 bmse000078 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_1Hp5
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1Hp5
_Spectral_peak_list.Entry_ID bmse000078
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_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, 0.5 mM'
_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' 6493.50649350649 bmse000078 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 bmse000078 1
2 $software_2 bmse000078 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000078 1
2 bmse000078 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 0.68 Height bmse000078 1
2 1.05 Height bmse000078 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 3.9206 bmse000078 1
2 1 3.0204 bmse000078 1
stop_
save_
save_spectral_peak_1H_2
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_2
_Spectral_peak_list.Entry_ID bmse000078
_Spectral_peak_list.ID 2
_Spectral_peak_list.Sample_ID 3
_Spectral_peak_list.Sample_label $sample_3
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 2
_Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM'
_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' 6493.50649350649 bmse000078 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 bmse000078 2
2 $software_2 bmse000078 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000078 2
2 bmse000078 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 6.13 Height bmse000078 2
2 10.07 Height bmse000078 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 3.9203 bmse000078 2
2 1 3.0203 bmse000078 2
stop_
save_
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 bmse000078
_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 3
_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' 6493.50649350649 bmse000078 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 bmse000078 3
2 $software_2 bmse000078 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000078 3
2 bmse000078 3
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 2 0.5 integration bmse000078 3
2 3 0.5 integration bmse000078 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 3.920 s bmse000078 3
2 1 3.024 s bmse000078 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 3.920 1 1 1 1 H13 bmse000078 3
1 1 3.920 1 1 1 1 H14 bmse000078 3
2 1 3.024 1 1 1 1 H10 bmse000078 3
2 1 3.024 1 1 1 1 H11 bmse000078 3
2 1 3.024 1 1 1 1 H12 bmse000078 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000078 3
2 bmse000078 3
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 260992336 Height bmse000078 3
2 349758848 Height bmse000078 3
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 3.920 bmse000078 3
2 1 3.023 bmse000078 3
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 bmse000078
_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 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 bmse000078 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 bmse000078 4
2 $software_2 bmse000078 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000078 4
2 bmse000078 4
3 bmse000078 4
4 bmse000078 4
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 1 177.426 bmse000078 4
2 1 159.820 bmse000078 4
3 1 56.555 bmse000078 4
4 1 39.653 bmse000078 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 1 177.426 1 1 1 1 C3 bmse000078 4
2 1 159.820 1 1 1 1 C4 bmse000078 4
3 1 56.555 1 1 1 1 C2 bmse000078 4
4 1 39.653 1 1 1 1 C1 bmse000078 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000078 4
2 bmse000078 4
3 bmse000078 4
4 bmse000078 4
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 95452480 Height bmse000078 4
2 35968692 Height bmse000078 4
3 191395504 Height bmse000078 4
4 189631648 Height bmse000078 4
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 1 177.449 bmse000078 4
2 1 159.843 bmse000078 4
3 1 56.575 bmse000078 4
4 1 39.671 bmse000078 4
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 bmse000078
_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 7
_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 bmse000078 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 bmse000078 5
2 $software_2 bmse000078 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000078 5
2 bmse000078 5
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 56.555 negative bmse000078 5
2 1 39.654 positive bmse000078 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 56.555 1 1 1 1 C2 bmse000078 5
2 1 39.654 1 1 1 1 C1 bmse000078 5
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 bmse000078
_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 8
_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 bmse000078 6
2 C 13 'Full C' 18854.049891114 bmse000078 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 bmse000078 6
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000078 6
2 bmse000078 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 3.925 1JCH bmse000078 6
1 2 56.738 1JCH bmse000078 6
2 1 3.033 1JCH bmse000078 6
2 2 39.724 1JCH bmse000078 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 3.925 1 1 1 1 H13 bmse000078 6
1 1 3.925 1 1 1 1 H14 bmse000078 6
1 2 56.738 1 1 1 1 C2 bmse000078 6
2 1 3.033 1 1 1 1 H10 bmse000078 6
2 1 3.033 1 1 1 1 H11 bmse000078 6
2 1 3.033 1 1 1 1 H12 bmse000078 6
2 2 39.724 1 1 1 1 C1 bmse000078 6
stop_
save_