data_bmse001015
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse001015
_Entry.Title L_histidine
_Entry.Version_type update
_Entry.Submission_date 2011-12-23
_Entry.Accession_date 2011-12-23
_Entry.Last_release_date 2013-03-06
_Entry.Original_release_date 2011-12-23
_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/BMSE001015
_Entry.BMRB_internal_directory_name L_histidine
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Entry_ID
1 Dan Bearden D. bmse001015
stop_
loop_
_Entry_src.ID
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse001015
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2012-12-21 2011-12-23 original BMRB 'Original spectra from Birmingham' bmse001015
2 2013-03-06 2011-12-23 update BMRB 'Added PubChem SID 160963334 to database loop' bmse001015
3 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001015
4 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001015
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse001015
_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. bmse001015 1
2 T. Barrett T. ? bmse001015 1
3 D. Benson D. A. bmse001015 1
4 S. Bryant S. H. bmse001015 1
5 K. Canese K. ? bmse001015 1
6 V. Chetvenin V. ? bmse001015 1
7 D. Church D. M. bmse001015 1
8 M. DiCuccio M. ? bmse001015 1
9 R. Edgar R. ? bmse001015 1
10 S. Federhen S. ? bmse001015 1
11 L. Geer L. Y. bmse001015 1
12 W. Helmberg W. ? bmse001015 1
13 Y. Kapustin Y. ? bmse001015 1
14 D. Kenton D. L. bmse001015 1
15 O. Khovayko O. ? bmse001015 1
16 D. Lipman D. J. bmse001015 1
17 T. Madden T. L. bmse001015 1
18 D. Maglott D. R. bmse001015 1
19 J. Ostell J. ? bmse001015 1
20 K. Pruitt K. D. bmse001015 1
21 G. Schuler G. D. bmse001015 1
22 L. Schriml L. M. bmse001015 1
23 E. Sequeira E. ? bmse001015 1
24 S. Sherry S. T. bmse001015 1
25 K. Sirotkin K. ? bmse001015 1
26 A. Souvorov A. ? bmse001015 1
27 G. Starchenko G. ? bmse001015 1
28 T. Suzek T. O. bmse001015 1
29 R. Tatusov R. ? bmse001015 1
30 T. Tatusova T. A. bmse001015 1
31 L. Bagner L. ? bmse001015 1
32 E. Yaschenko E. ? bmse001015 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse001015
_Assembly.ID 1
_Assembly.Name L-Histidine
_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 L_histidine 1 $L_histidine yes native no no bmse001015 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_L_histidine
_Entity.Sf_category entity
_Entity.Sf_framecode L_histidine
_Entity.Entry_ID bmse001015
_Entity.ID 1
_Entity.Name L-histidine
_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 bmse001015 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 bmse001015
_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 $L_histidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse001015 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 bmse001015
_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 $L_histidine 'chemical synthesis' bmse001015 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 bmse001015
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name L-Histidine
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C6 H9 N3 O2'
_Chem_comp.Formula_weight 155.1545600000
_Chem_comp.Formula_mono_iso_wt_nat 155.069476549
_Chem_comp.Formula_mono_iso_wt_13C 161.089605576
_Chem_comp.Formula_mono_iso_wt_15N 158.060581228
_Chem_comp.Formula_mono_iso_wt_13C_15N 164.0807102551
_Chem_comp.Image_file_name bmse001015.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse001015.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
(S)-4-(2-Amino-2-carboxyethyl)imidazole synonym bmse001015 1
'1H-Imidazole-4-alanine, (S)-' synonym bmse001015 1
L-beta-(4-Imidazolyl)alanin synonym bmse001015 1
Histidine synonym bmse001015 1
Glyoxaline-5-alanine synonym bmse001015 1
S-Histidine synonym bmse001015 1
'HISTIDINE, L-' synonym bmse001015 1
'alpha-Amino-1H-imidazole-4-propionic acid, (S)-' synonym bmse001015 1
(L)-Histidine synonym bmse001015 1
'L-Alanine, 3-(1H-imidazol-4-yl)-' synonym bmse001015 1
'(S)-alpha-Amino-1H-imidazole-4-propionic acid' synonym bmse001015 1
L-beta-(4-Imidazolyl)-alpha-alanin synonym bmse001015 1
Istidina synonym bmse001015 1
'1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-' synonym bmse001015 1
4-(2-Amino-2-carboxyethyl)imidazole synonym bmse001015 1
L-Histidine synonym bmse001015 1
'alpha-Amino-4(or 5)-imidazolepropionic acid' synonym bmse001015 1
HIS synonym bmse001015 1
(S)-2-Amino-3-(4-imidazolyl)propionsaeure synonym bmse001015 1
Anti-rheuma synonym bmse001015 1
'Histidinum [INN-Latin]' synonym bmse001015 1
'Histidina [INN-Spanish]' synonym bmse001015 1
'(S)-alpha-Amino-1H-imidazole-4-propanoic acid' synonym bmse001015 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/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
;
INCHI na na bmse001015 1
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHI ALATIS 3.003 bmse001015 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-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC bmse001015 1
'(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC_TRADITIONAL bmse001015 1
'(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC_CAS bmse001015 1
'(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC_OPENEYE bmse001015 1
'(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC_SYSTEMATIC bmse001015 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C1=C(NC=N1)C[C@@H](C(=O)O)N bmse001015 1
canonical C1=C(NC=N1)CC(C(=O)O)N bmse001015 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
C2 C 3.3090 0.6784 1 bmse001015 1
C3 C 2.0000 -0.2727 2 bmse001015 1
C1 C 4.5691 -0.5817 3 bmse001015 1
C4 C 3.6180 -0.2727 4 bmse001015 1
C5 C 5.3122 0.0874 5 bmse001015 1
C6 C 6.2633 -0.2216 6 bmse001015 1
N7 N 5.1043 1.0656 7 bmse001015 1
N9 N 2.8090 -0.8605 8 bmse001015 1
N8 N 2.3090 0.6784 9 bmse001015 1
O10 O 7.0064 0.4476 10 bmse001015 1
O11 O 6.4712 -1.1997 11 bmse001015 1
H14 H 3.6734 1.1800 12 bmse001015 1
H15 H 1.4103 -0.4643 13 bmse001015 1
H12 H 4.2780 -1.1291 14 bmse001015 1
H13 H 5.0577 -0.9634 15 bmse001015 1
H16 H 4.7226 0.2790 16 bmse001015 1
H17 H 5.5651 1.4805 17 bmse001015 1
H18 H 4.5147 1.2572 18 bmse001015 1
H19 H 2.8090 -1.4805 19 bmse001015 1
H20 H 7.5961 0.2560 20 bmse001015 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C2 C1 BMRB bmse001015 1
C3 C2 BMRB bmse001015 1
C1 C3 BMRB bmse001015 1
C4 C4 BMRB bmse001015 1
C5 C5 BMRB bmse001015 1
C6 C6 BMRB bmse001015 1
N7 N7 BMRB bmse001015 1
N9 N8 BMRB bmse001015 1
N8 N9 BMRB bmse001015 1
O10 O10 BMRB bmse001015 1
O11 O11 BMRB bmse001015 1
H14 H12 BMRB bmse001015 1
H15 H13 BMRB bmse001015 1
H12 H14 BMRB bmse001015 1
H13 H15 BMRB bmse001015 1
H16 H16 BMRB bmse001015 1
H17 H17 BMRB bmse001015 1
H18 H18 BMRB bmse001015 1
H19 H19 BMRB bmse001015 1
H20 H20 BMRB bmse001015 1
C2 C2 ALATIS bmse001015 1
C3 C3 ALATIS bmse001015 1
C1 C1 ALATIS bmse001015 1
C4 C4 ALATIS bmse001015 1
C5 C5 ALATIS bmse001015 1
C6 C6 ALATIS bmse001015 1
N7 N7 ALATIS bmse001015 1
N9 N9 ALATIS bmse001015 1
N8 N8 ALATIS bmse001015 1
O10 O10 ALATIS bmse001015 1
O11 O11 ALATIS bmse001015 1
H14 H14 ALATIS bmse001015 1
H15 H15 ALATIS bmse001015 1
H12 H12 ALATIS bmse001015 1
H13 H13 ALATIS bmse001015 1
H16 H16 ALATIS bmse001015 1
H17 H17 ALATIS bmse001015 1
H18 H18 ALATIS bmse001015 1
H19 H19 ALATIS bmse001015 1
H20 H20 ALATIS bmse001015 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 C2 C4 bmse001015 1
2 covalent SING C2 N8 bmse001015 1
3 covalent SING C2 H14 bmse001015 1
4 covalent SING C3 N9 bmse001015 1
5 covalent DOUB C3 N8 bmse001015 1
6 covalent SING C3 H15 bmse001015 1
7 covalent SING C1 C4 bmse001015 1
8 covalent SING C1 C5 bmse001015 1
9 covalent SING C1 H12 bmse001015 1
10 covalent SING C1 H13 bmse001015 1
11 covalent SING C4 N9 bmse001015 1
12 covalent SING C5 C6 bmse001015 1
13 covalent SING C5 N7 bmse001015 1
14 covalent SING C5 H16 bmse001015 1
15 covalent SING C6 O10 bmse001015 1
16 covalent DOUB C6 O11 bmse001015 1
17 covalent SING N7 H17 bmse001015 1
18 covalent SING N7 H18 bmse001015 1
19 covalent SING N9 H19 bmse001015 1
20 covalent SING O10 H20 bmse001015 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 160963334 sid L-Histidine 'matching entry' bmse001015 1
no PubChem 85164887 sid L-Histidine 'matching entry' bmse001015 1
no PubChem 149204 sid L-Histidine 'matching entry' bmse001015 1
no PubChem 6274 cid L-Histidine 'matching entry' bmse001015 1
no PubChem 3435 sid L-Histidine 'matching entry' bmse001015 1
no KEGG C00135 'compound ID' L-Histidine 'matching entry' bmse001015 1
no 'CAS Registry' 150-35-6 'registry number' L-Histidine 'matching entry' bmse001015 1
no 'CAS Registry' 155304-24-8 'registry number' L-Histidine 'matching entry' bmse001015 1
no 'CAS Registry' 35479-49-3 'registry number' L-Histidine 'matching entry' bmse001015 1
no 'CAS Registry' 35558-59-9 'registry number' L-Histidine 'matching entry' bmse001015 1
no 'CAS Registry' 45955-20-2 'registry number' L-Histidine 'matching entry' bmse001015 1
no 'CAS Registry' 54166-13-1 'registry number' L-Histidine 'matching entry' bmse001015 1
no 'CAS Registry' 7006-35-1 'registry number' L-Histidine 'matching entry' bmse001015 1
no 'CAS Registry' 71-00-1 'registry number' L-Histidine 'matching entry' bmse001015 1
no CHEBI 15971 ? L-Histidine 'matching entry' bmse001015 1
no 'FEMA No.' 3694 ? L-Histidine 'matching entry' bmse001015 1
no EINECS 200-745-3 ? L-Histidine 'matching entry' bmse001015 1
no NSC 137773 ? L-Histidine 'matching entry' bmse001015 1
no HSDB 1810 ? L-Histidine 'matching entry' bmse001015 1
no PDB HIS 'Chemical Component' L-Histidine 'matching entry' bmse001015 1
no PDB HIS_LFOH 'Chemical Component' L-Histidine 'matching entry' bmse001015 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 bmse001015 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse001015
_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 L-Histidine 'natural abundance' 1 $L_histidine Solute 20 mM sigma/aldrich L-Histidine bmse001015 1
2 D2O ? ? ? Solvent 100 % ? ? bmse001015 1
3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse001015 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse001015 1
5 DSS ? ? ? Reference 1 % ? ? bmse001015 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 bmse001015
_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 bmse001015 1
temperature 298 K bmse001015 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse001015
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse001015 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse001015 1
Processing bmse001015 1
'Data analysis' bmse001015 1
'Peak picking' bmse001015 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_700
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_700
_NMR_spectrometer.Entry_ID bmse001015
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance II'
_NMR_spectrometer.Field_strength 700
save_
save_TCI_cryoprobe
_NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe
_NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe
_NMR_spectrometer_probe.Entry_ID bmse001015
_NMR_spectrometer_probe.ID 1
_NMR_spectrometer_probe.Details 'single z-axis gradient'
_NMR_spectrometer_probe.Manufacturer Bruker
_NMR_spectrometer_probe.Model 'TCI CryoProbe'
_NMR_spectrometer_probe.Diameter 5
loop_
_NMR_probe.Type
_NMR_probe.Entry_ID
_NMR_probe.NMR_spectrometer_probe_ID
Cryoprobe bmse001015 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse001015
_Experiment_list.ID 1
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001015 1
2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001015 1
3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001015 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Directory_path
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 1H_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse001015 1
1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse001015 1
1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse001015 1
2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001015 1
2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001015 1
2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001015 1
3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse001015 1
3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse001015 1
3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse001015 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 bmse001015
_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 bmse001015 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001015 1
stop_
save_