data_bmse000281
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000281
_Entry.Title Nicotinamide
_Entry.Version_type update
_Entry.Submission_date 2006-04-13
_Entry.Accession_date 2006-04-13
_Entry.Last_release_date 2012-11-19
_Entry.Original_release_date 2006-04-13
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000281
_Entry.BMRB_internal_directory_name Nicotinamide
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Qiu Cui ? bmse000281
2 Ian Lewis ? bmse000281
3 Mark Anderson E. bmse000281
4 John Markley L. bmse000281
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 bmse000281
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000281
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 6 bmse000281
'1H chemical shifts' 4 bmse000281
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 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000281
2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000281
3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000281
4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000281
5 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000281
6 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000281
7 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000281
8 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000281
9 . . 2010-11-10 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000281
10 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000281
11 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000281
12 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000281
13 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000281
14 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000281
15 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000281
16 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000281
17 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000281
18 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165085 to database loop' bmse000281
19 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000281
20 . . 2012-11-13 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000281
21 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000281
22 . . 2012-11-13 2006-04-13 update BMRB 'removed existing assignments, existing spectral peaks' bmse000281
23 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000281
24 . . 2012-11-19 2006-04-13 update BMRB 'removed existing assignments, existing spectral peaks' bmse000281
25 . . 2012-11-19 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000281
26 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000281
27 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000281
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000281
_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. bmse000281 1
2 T. Barrett T. ? bmse000281 1
3 D. Benson D. A. bmse000281 1
4 S. Bryant S. H. bmse000281 1
5 K. Canese K. ? bmse000281 1
6 V. Chetvenin V. ? bmse000281 1
7 D. Church D. M. bmse000281 1
8 M. DiCuccio M. ? bmse000281 1
9 R. Edgar R. ? bmse000281 1
10 S. Federhen S. ? bmse000281 1
11 L. Geer L. Y. bmse000281 1
12 W. Helmberg W. ? bmse000281 1
13 Y. Kapustin Y. ? bmse000281 1
14 D. Kenton D. L. bmse000281 1
15 O. Khovayko O. ? bmse000281 1
16 D. Lipman D. J. bmse000281 1
17 T. Madden T. L. bmse000281 1
18 D. Maglott D. R. bmse000281 1
19 J. Ostell J. ? bmse000281 1
20 K. Pruitt K. D. bmse000281 1
21 G. Schuler G. D. bmse000281 1
22 L. Schriml L. M. bmse000281 1
23 E. Sequeira E. ? bmse000281 1
24 S. Sherry S. T. bmse000281 1
25 K. Sirotkin K. ? bmse000281 1
26 A. Souvorov A. ? bmse000281 1
27 G. Starchenko G. ? bmse000281 1
28 T. Suzek T. O. bmse000281 1
29 R. Tatusov R. ? bmse000281 1
30 T. Tatusova T. A. bmse000281 1
31 L. Bagner L. ? bmse000281 1
32 E. Yaschenko E. ? bmse000281 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000281
_Assembly.ID 1
_Assembly.Name Nicotinamide
_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 Nicotinamide 1 $Nicotinamide yes native no no bmse000281 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Nicotinamide
_Entity.Sf_category entity
_Entity.Sf_framecode Nicotinamide
_Entity.Entry_ID bmse000281
_Entity.ID 1
_Entity.Name Nicotinamide
_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 bmse000281 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 bmse000281
_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 $Nicotinamide n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000281 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 bmse000281
_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 $Nicotinamide 'chemical synthesis' bmse000281 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 bmse000281
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name Nicotinamide
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C6 H6 N2 O'
_Chem_comp.Formula_weight 122.1246400000
_Chem_comp.Formula_mono_iso_wt_nat 122.048012825
_Chem_comp.Formula_mono_iso_wt_13C 128.068141852
_Chem_comp.Formula_mono_iso_wt_15N 124.042082611
_Chem_comp.Formula_mono_iso_wt_13C_15N 130.0622116383
_Chem_comp.Image_file_name bmse000281.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000281.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
Nicozymin synonym bmse000281 1
Nicovit synonym bmse000281 1
Nicofort synonym bmse000281 1
'Nikotinsaeureamid [German]' synonym bmse000281 1
'Vitamin B' synonym bmse000281 1
Nicomidol synonym bmse000281 1
Amixicotyn synonym bmse000281 1
'Vitamin PP' synonym bmse000281 1
Endobion synonym bmse000281 1
'Pelonin amide' synonym bmse000281 1
'Nicotinamidum [INN-Latin]' synonym bmse000281 1
'Vitamin B3' synonym bmse000281 1
Nicotililamido synonym bmse000281 1
Nikotinamid synonym bmse000281 1
Nicasir synonym bmse000281 1
NAM synonym bmse000281 1
Dipegyl synonym bmse000281 1
'Nicotinsaureamid [German]' synonym bmse000281 1
Nicogen synonym bmse000281 1
Nicotinamide synonym bmse000281 1
Niocinamide synonym bmse000281 1
Nicovitol synonym bmse000281 1
'Inovitan PP' synonym bmse000281 1
Nicamina synonym bmse000281 1
Niacinamide synonym bmse000281 1
3-Pyridinecarboxamide synonym bmse000281 1
'Nicosan 2' synonym bmse000281 1
'Nicotine acid amide' synonym bmse000281 1
Niamide synonym bmse000281 1
Pelmine synonym bmse000281 1
'Austrovit PP' synonym bmse000281 1
Nicobion synonym bmse000281 1
Hansamid synonym bmse000281 1
'Amid kyseliny nikotinove [Czech]' synonym bmse000281 1
Savacotyl synonym bmse000281 1
Nicotamide synonym bmse000281 1
Niko-Tamin synonym bmse000281 1
'Nicotine amide' synonym bmse000281 1
Niacevit synonym bmse000281 1
m-(Aminocarbonyl)pyridine synonym bmse000281 1
'Pyridine, 3-carbamoyl-' synonym bmse000281 1
Nicotylamidum synonym bmse000281 1
Nicamindon synonym bmse000281 1
Nicosylamide synonym bmse000281 1
Nandervit-N synonym bmse000281 1
Amnicotin synonym bmse000281 1
Nicotylamide synonym bmse000281 1
Niozymin synonym bmse000281 1
Papulex synonym bmse000281 1
beta-Pyridinecarboxamide synonym bmse000281 1
'Niavit PP' synonym bmse000281 1
Nicovitina synonym bmse000281 1
Nicotilamide synonym bmse000281 1
'Nicotinic acid amide' synonym bmse000281 1
3-Carbamoylpyridine synonym bmse000281 1
'3-Pyridinecarboxylic acid amide' synonym bmse000281 1
Aminicotin synonym bmse000281 1
Benicot synonym bmse000281 1
'Pyridine-3-carboxylic acid amide' synonym bmse000281 1
Mediatric synonym bmse000281 1
'Nicotinic amide' synonym bmse000281 1
VI-Nicotyl synonym bmse000281 1
'Nicotinamida [INN-Spanish]' synonym bmse000281 1
Nicota synonym bmse000281 1
'Vitamin B (VAN)' synonym bmse000281 1
'Delonin amide' synonym bmse000281 1
Nicotol synonym bmse000281 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/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHI na na bmse000281 1
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHI ALATIS 3.003 bmse000281 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
pyridine-3-carboxamide IUPAC bmse000281 1
nicotinamide IUPAC_TRADITIONAL bmse000281 1
pyridine-3-carboxamide IUPAC_OPENEYE bmse000281 1
pyridine-3-carboxamide IUPAC_CAS bmse000281 1
pyridine-3-carboxamide IUPAC_SYSTEMATIC bmse000281 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1=CC(=CN=C1)C(=O)N bmse000281 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
O9 O 2.0000 1.4400 1 bmse000281 1
N7 N 3.7321 1.4400 2 bmse000281 1
N8 N 2.0000 -1.5600 3 bmse000281 1
C6 C 2.8660 0.9400 4 bmse000281 1
C5 C 2.8660 -0.0600 5 bmse000281 1
C4 C 2.0000 -0.5600 6 bmse000281 1
C3 C 2.8660 -2.0600 7 bmse000281 1
C2 C 3.7321 -0.5600 8 bmse000281 1
C1 C 3.7321 -1.5600 9 bmse000281 1
H14 H 3.7321 2.0600 10 bmse000281 1
H15 H 4.2690 1.1300 11 bmse000281 1
H13 H 1.4631 -0.2500 12 bmse000281 1
H12 H 2.8660 -2.6800 13 bmse000281 1
H11 H 4.2690 -0.2500 14 bmse000281 1
H10 H 4.2690 -1.8700 15 bmse000281 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O9 O1 BMRB bmse000281 1
N7 N2 BMRB bmse000281 1
N8 N3 BMRB bmse000281 1
C6 C4 BMRB bmse000281 1
C5 C5 BMRB bmse000281 1
C4 C6 BMRB bmse000281 1
C3 C7 BMRB bmse000281 1
C2 C8 BMRB bmse000281 1
C1 C9 BMRB bmse000281 1
H14 H10 BMRB bmse000281 1
H15 H11 BMRB bmse000281 1
H13 H12 BMRB bmse000281 1
H12 H13 BMRB bmse000281 1
H11 H14 BMRB bmse000281 1
H10 H15 BMRB bmse000281 1
O9 O9 ALATIS bmse000281 1
N7 N7 ALATIS bmse000281 1
N8 N8 ALATIS bmse000281 1
C6 C6 ALATIS bmse000281 1
C5 C5 ALATIS bmse000281 1
C4 C4 ALATIS bmse000281 1
C3 C3 ALATIS bmse000281 1
C2 C2 ALATIS bmse000281 1
C1 C1 ALATIS bmse000281 1
H14 H14 ALATIS bmse000281 1
H15 H15 ALATIS bmse000281 1
H13 H13 ALATIS bmse000281 1
H12 H12 ALATIS bmse000281 1
H11 H11 ALATIS bmse000281 1
H10 H10 ALATIS bmse000281 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 O9 C6 bmse000281 1
2 covalent SING N7 C6 bmse000281 1
3 covalent SING N7 H14 bmse000281 1
4 covalent SING N7 H15 bmse000281 1
5 covalent SING N8 C4 bmse000281 1
6 covalent DOUB N8 C3 bmse000281 1
7 covalent SING C6 C5 bmse000281 1
8 covalent DOUB C5 C4 bmse000281 1
9 covalent SING C5 C2 bmse000281 1
10 covalent SING C4 H13 bmse000281 1
11 covalent SING C3 C1 bmse000281 1
12 covalent SING C3 H12 bmse000281 1
13 covalent DOUB C2 C1 bmse000281 1
14 covalent SING C2 H11 bmse000281 1
15 covalent SING C1 H10 bmse000281 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 85165085 sid Nicotinamide 'matching entry' bmse000281 1
no PubChem 150480 sid Nicotinamide 'matching entry' bmse000281 1
no PubChem 3453 sid Nicotinamide 'matching entry' bmse000281 1
no PubChem 936 cid Nicotinamide 'matching entry' bmse000281 1
no KEGG C00153 'compound ID' Nicotinamide 'matching entry' bmse000281 1
no ChemIDplus 000098920 ? Nicotinamide 'matching entry' bmse000281 1
no 'CAS Registry' 37321-14-5 'registry number' Nicotinamide 'matching entry' bmse000281 1
no 'CAS Registry' 123574-63-0 'registry number' Nicotinamide 'matching entry' bmse000281 1
no 'CAS Registry' 78731-47-2 'registry number' Nicotinamide 'matching entry' bmse000281 1
no 'CAS Registry' 98-92-0 'registry number' Nicotinamide 'matching entry' bmse000281 1
no EINECS 202-713-4 ? Nicotinamide 'matching entry' bmse000281 1
no CCRIS 1901 ? Nicotinamide 'matching entry' bmse000281 1
no HSDB 1237 ? Nicotinamide 'matching entry' bmse000281 1
no PDB NCA 'Chemical Component' Nicotinamide 'matching entry' bmse000281 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 bmse000281 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000281
_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 Nicotinamide 'natural abundance' 1 $Nicotinamide Solute 100 mM Aldrich Nicotinamide 24,020-6 bmse000281 1
2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000281 1
3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000281 1
4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000281 1
5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000281 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 bmse000281
_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 bmse000281 1
temperature 298 K bmse000281 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000281
_Software.ID 1
_Software.Name NMRPipe
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000281 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000281 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000281
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000281 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000281 2
Processing bmse000281 2
'Data analysis' bmse000281 2
'Peak picking' bmse000281 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000281
_Software.ID 3
_Software.Name NMRDraw
_Software.Version 2.3
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000281 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000281 3
'Peak picking' bmse000281 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_400
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_400
_NMR_spectrometer.Entry_ID bmse000281
_NMR_spectrometer.ID 1
_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 bmse000281
_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_400 bmse000281 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000281 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000281 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000281 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000281 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000281 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' bmse000281 1
1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000281 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000281 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000281 1
2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000281 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000281 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000281 1
3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000281 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000281 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000281 1
4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000281 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000281 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000281 1
5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000281 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000281 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000281 1
6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000281 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000281 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 bmse000281
_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 bmse000281 1
C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000281 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 bmse000281
_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 bmse000281 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000281 1
3 '1D 13C' 1 $sample_1 bmse000281 1
4 '1D DEPT90' 1 $sample_1 bmse000281 1
5 '1D DEPT135' 1 $sample_1 bmse000281 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000281 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 bmse000281 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 C6 C 13 173.377 1 C4 bmse000281 1
2 1 1 1 C5 C 13 131.938 1 C5 bmse000281 1
3 1 1 1 C4 C 13 150.342 1 C6 bmse000281 1
4 1 1 1 C3 C 13 154.525 1 C7 bmse000281 1
5 1 1 1 C2 C 13 139.152 1 C8 bmse000281 1
6 1 1 1 C1 C 13 126.922 1 C9 bmse000281 1
7 1 1 1 H13 H 1 8.894 1 H12 bmse000281 1
8 1 1 1 H12 H 1 8.686 1 H13 bmse000281 1
9 1 1 1 H11 H 1 8.211 1 H14 bmse000281 1
10 1 1 1 H10 H 1 7.567 1 H15 bmse000281 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 bmse000281
_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' 4807.69230769231 bmse000281 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
2 $software_2 bmse000281 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000281 1
2 bmse000281 1
3 bmse000281 1
4 bmse000281 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 1 0.5 integration bmse000281 1
2 1 0.5 integration bmse000281 1
3 1 0.5 integration bmse000281 1
4 1 0.5 integration bmse000281 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 8.894 s bmse000281 1
2 1 8.686 d bmse000281 1
3 1 8.211 d bmse000281 1
4 1 7.567 dd bmse000281 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 8.894 1 1 1 1 H13 bmse000281 1
2 1 8.686 1 1 1 1 H12 bmse000281 1
3 1 8.211 1 1 1 1 H11 bmse000281 1
4 1 7.567 1 1 1 1 H10 bmse000281 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000281 1
2 bmse000281 1
3 bmse000281 1
4 bmse000281 1
5 bmse000281 1
6 bmse000281 1
7 bmse000281 1
8 bmse000281 1
9 bmse000281 1
10 bmse000281 1
11 bmse000281 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 126386 Height bmse000281 1
2 127217 Height bmse000281 1
3 82343 Height bmse000281 1
4 83458 Height bmse000281 1
5 87156 Height bmse000281 1
6 71247 Height bmse000281 1
7 76051 Height bmse000281 1
8 60836 Height bmse000281 1
9 64337 Height bmse000281 1
10 63603 Height bmse000281 1
11 55665 Height bmse000281 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 8.896 bmse000281 1
2 1 8.892 bmse000281 1
3 1 8.692 bmse000281 1
4 1 8.690 bmse000281 1
5 1 8.681 bmse000281 1
6 1 8.221 bmse000281 1
7 1 8.200 bmse000281 1
8 1 7.583 bmse000281 1
9 1 7.570 bmse000281 1
10 1 7.564 bmse000281 1
11 1 7.550 bmse000281 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 bmse000281
_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' 25062.656641604 bmse000281 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
2 $software_2 bmse000281 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000281 2
2 bmse000281 2
3 bmse000281 2
4 bmse000281 2
5 bmse000281 2
6 bmse000281 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 1 173.377 bmse000281 2
2 1 154.525 bmse000281 2
3 1 150.342 bmse000281 2
4 1 139.152 bmse000281 2
5 1 131.938 bmse000281 2
6 1 126.922 bmse000281 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 1 173.377 1 1 1 1 C6 bmse000281 2
2 1 154.525 1 1 1 1 C3 bmse000281 2
3 1 150.342 1 1 1 1 C4 bmse000281 2
4 1 139.152 1 1 1 1 C2 bmse000281 2
5 1 131.938 1 1 1 1 C5 bmse000281 2
6 1 126.922 1 1 1 1 C1 bmse000281 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000281 2
2 bmse000281 2
3 bmse000281 2
4 bmse000281 2
5 bmse000281 2
6 bmse000281 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 29304136 Height bmse000281 2
2 387557120 Height bmse000281 2
3 337245856 Height bmse000281 2
4 338540320 Height bmse000281 2
5 52999300 Height bmse000281 2
6 332775040 Height bmse000281 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 1 173.390 bmse000281 2
2 1 154.540 bmse000281 2
3 1 150.358 bmse000281 2
4 1 139.169 bmse000281 2
5 1 131.955 bmse000281 2
6 1 126.940 bmse000281 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 bmse000281
_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' 18115.9420289855 bmse000281 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
2 $software_2 bmse000281 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000281 3
2 bmse000281 3
3 bmse000281 3
4 bmse000281 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 1 154.529 bmse000281 3
2 1 150.346 bmse000281 3
3 1 139.156 bmse000281 3
4 1 126.925 bmse000281 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 1 154.529 1 1 1 1 C3 bmse000281 3
2 1 150.346 1 1 1 1 C4 bmse000281 3
3 1 139.156 1 1 1 1 C2 bmse000281 3
4 1 126.925 1 1 1 1 C1 bmse000281 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 bmse000281
_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' 18115.9420289855 bmse000281 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
2 $software_2 bmse000281 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000281 4
2 bmse000281 4
3 bmse000281 4
4 bmse000281 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 1 154.529 bmse000281 4
2 1 150.346 bmse000281 4
3 1 139.156 bmse000281 4
4 1 126.925 bmse000281 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 1 154.529 1 1 1 1 C3 bmse000281 4
2 1 150.346 1 1 1 1 C4 bmse000281 4
3 1 139.156 1 1 1 1 C2 bmse000281 4
4 1 126.925 1 1 1 1 C1 bmse000281 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 bmse000281
_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' 4807.69230769231 bmse000281 5
2 C 13 'Full C' 4205.65660813795 bmse000281 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 bmse000281 5
3 $software_3 bmse000281 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000281 5
2 bmse000281 5
3 bmse000281 5
4 bmse000281 5
5 bmse000281 5
6 bmse000281 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 8.689 1JCH bmse000281 5
1 2 154.501 1JCH bmse000281 5
2 1 8.895 1JCH bmse000281 5
2 2 150.315 1JCH bmse000281 5
3 1 8.216 1JCH bmse000281 5
3 2 139.208 1JCH bmse000281 5
4 1 7.566 1JCH bmse000281 5
4 2 126.928 1JCH bmse000281 5
5 1 7.569 1JCH bmse000281 5
5 2 139.136 1JCH bmse000281 5
6 1 8.213 1JCH bmse000281 5
6 2 126.916 1JCH bmse000281 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 8.689 1 1 1 1 H12 bmse000281 5
1 2 154.501 1 1 1 1 C3 bmse000281 5
2 1 8.895 1 1 1 1 H13 bmse000281 5
2 2 150.315 1 1 1 1 C4 bmse000281 5
3 1 8.216 1 1 1 1 H11 bmse000281 5
3 2 139.208 1 1 1 1 C2 bmse000281 5
4 1 7.566 1 1 1 1 H10 bmse000281 5
4 2 126.928 1 1 1 1 C1 bmse000281 5
5 1 7.569 1 1 1 1 H10 bmse000281 5
5 2 139.136 1 1 1 1 C2 bmse000281 5
6 1 8.213 1 1 1 1 H11 bmse000281 5
6 2 126.916 1 1 1 1 C1 bmse000281 5
stop_
save_