data_bmse001130
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse001130
_Entry.Title
;
Spectinomycin Hydrochloride
;
_Entry.Type 'metabolite/natural product'
_Entry.Version_type original
_Entry.Submission_date 2016-02-16
_Entry.Accession_date 2016-02-17
_Entry.Last_release_date 2016-02-17
_Entry.Original_release_date 2016-02-17
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.92
_Entry.Original_NMR_STAR_version 3.1.1.92
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE001130
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Maria Nesterova M. . . bmse001130
2 Lawrence Clos L. J. II bmse001130
3 Christopher Stancic C. . . bmse001130
4 Mark Anderson M. E. . bmse001130
5 John Markley J. L. . bmse001130
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001130
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse001130
spectral_peak_list 5 bmse001130
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 14 bmse001130
'1H chemical shifts' 19 bmse001130
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2016-02-17 . original BMRB . bmse001130
2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001130
3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001130
stop_
save_
###############
# Citations #
###############
save_citation_pubchem
_Citation.Sf_category citations
_Citation.Sf_framecode citation_pubchem
_Citation.Entry_ID bmse001130
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.DOI 10.1093/nar/gkl1031
_Citation.PubMed_ID 17170002
_Citation.Title
;
Database resources of the National Center for Biotechnology Information
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic Acids Research'
_Citation.Journal_volume 35
_Citation.Journal_issue 'Database issue'
_Citation.Journal_ISSN 0305-1048
_Citation.Page_first D1
_Citation.Page_last D2
_Citation.Year 2007
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 David Wheeler D. L. bmse001130 1
2 Tanya Barrett T. . bmse001130 1
3 Dennis Benson D. A. bmse001130 1
4 Stephen Bryant S. H. bmse001130 1
5 Kathi Canese K. . bmse001130 1
6 Vyacheslav Chetvenin V. . bmse001130 1
7 Deanna Church D. M. bmse001130 1
8 Michael DiCuccio M. . bmse001130 1
9 Ron Edgar R. . bmse001130 1
10 Scott Federhen S. . bmse001130 1
11 Lewis Geer L. Y. bmse001130 1
13 Yuri Kapustin Y. . bmse001130 1
14 Oleg Khovayko O. . bmse001130 1
15 David Landsman D. . bmse001130 1
16 David Lipman D. J. bmse001130 1
17 Thomas Madden T. L. bmse001130 1
18 Donna Maglott D. R. bmse001130 1
19 James Ostell J. . bmse001130 1
20 Vadim Miller V. . bmse001130 1
21 Kim Pruitt K. D. bmse001130 1
22 Gregory Schuler G. D. bmse001130 1
23 Edwin Sequeira E. . bmse001130 1
24 Steven Sherry S. T. bmse001130 1
25 Karl Sirotkin K. . bmse001130 1
26 Alexandre Souvorov A. . bmse001130 1
27 Grigory Starchenko G. . bmse001130 1
28 Roman Tatusov R. L. bmse001130 1
29 Tatiana Tatusova T. A. bmse001130 1
30 Lukas Wagner L. . bmse001130 1
31 Eugene Yaschenko E. . bmse001130 1
stop_
save_
save_citation_nmrbot
_Citation.Sf_category citations
_Citation.Sf_framecode citation_nmrbot
_Citation.Entry_ID bmse001130
_Citation.ID 2
_Citation.Class 'reference citation'
_Citation.DOI 10.1007/s11306-012-0490-9
_Citation.PubMed_ID PMC3651530
_Citation.Title
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Metabolomics
_Citation.Journal_name_full Metabolomics
_Citation.Journal_volume 9
_Citation.Journal_issue 3
_Citation.Journal_ISSN 1573-3882
_Citation.Page_first 558
_Citation.Page_last 563
_Citation.Year 2013
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Lawrence Clos L. J. II bmse001130 2
2 M Jofre M. F. . bmse001130 2
3 James Ellinger J. J. . bmse001130 2
4 William Westler W. M. . bmse001130 2
5 John Markley J. L. . bmse001130 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID bmse001130
_Assembly.ID 1
_Assembly.Name 'Spectinomycin Hydrochloride'
_Assembly.Number_of_components 1
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
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 'Spectinomycin Hydrochloride' 1 $entity_1 yes native no no bmse001130 1
stop_
loop_
_Atom.Assembly_atom_ID
_Atom.Entity_assembly_ID
_Atom.Entity_ID
_Atom.Comp_index_ID
_Atom.Seq_ID
_Atom.Comp_ID
_Atom.Atom_ID
_Atom.Type_symbol
_Atom.Entry_ID
_Atom.Assembly_ID
1 1 1 1 1 BMET001130 O23 O bmse001130 1
2 1 1 1 1 BMET001130 O22 O bmse001130 1
3 1 1 1 1 BMET001130 O21 O bmse001130 1
4 1 1 1 1 BMET001130 O19 O bmse001130 1
5 1 1 1 1 BMET001130 O18 O bmse001130 1
6 1 1 1 1 BMET001130 O20 O bmse001130 1
7 1 1 1 1 BMET001130 O17 O bmse001130 1
8 1 1 1 1 BMET001130 N16 N bmse001130 1
9 1 1 1 1 BMET001130 N15 N bmse001130 1
10 1 1 1 1 BMET001130 C11 C bmse001130 1
11 1 1 1 1 BMET001130 C12 C bmse001130 1
12 1 1 1 1 BMET001130 C8 C bmse001130 1
13 1 1 1 1 BMET001130 C10 C bmse001130 1
14 1 1 1 1 BMET001130 C7 C bmse001130 1
15 1 1 1 1 BMET001130 C9 C bmse001130 1
16 1 1 1 1 BMET001130 C14 C bmse001130 1
17 1 1 1 1 BMET001130 C13 C bmse001130 1
18 1 1 1 1 BMET001130 C6 C bmse001130 1
19 1 1 1 1 BMET001130 C5 C bmse001130 1
20 1 1 1 1 BMET001130 C4 C bmse001130 1
21 1 1 1 1 BMET001130 C3 C bmse001130 1
22 1 1 1 1 BMET001130 C2 C bmse001130 1
23 1 1 1 1 BMET001130 C1 C bmse001130 1
24 1 1 1 1 BMET001130 H46 H bmse001130 1
25 1 1 1 1 BMET001130 H45 H bmse001130 1
26 1 1 1 1 BMET001130 H47 H bmse001130 1
27 1 1 1 1 BMET001130 H44 H bmse001130 1
28 1 1 1 1 BMET001130 H43 H bmse001130 1
29 1 1 1 1 BMET001130 H40 H bmse001130 1
30 1 1 1 1 BMET001130 H41 H bmse001130 1
31 1 1 1 1 BMET001130 H37 H bmse001130 1
32 1 1 1 1 BMET001130 H39 H bmse001130 1
33 1 1 1 1 BMET001130 H36 H bmse001130 1
34 1 1 1 1 BMET001130 H38 H bmse001130 1
35 1 1 1 1 BMET001130 H42 H bmse001130 1
36 1 1 1 1 BMET001130 H35 H bmse001130 1
37 1 1 1 1 BMET001130 H33 H bmse001130 1
38 1 1 1 1 BMET001130 H34 H bmse001130 1
39 1 1 1 1 BMET001130 H30 H bmse001130 1
40 1 1 1 1 BMET001130 H31 H bmse001130 1
41 1 1 1 1 BMET001130 H32 H bmse001130 1
42 1 1 1 1 BMET001130 H29 H bmse001130 1
43 1 1 1 1 BMET001130 H28 H bmse001130 1
44 1 1 1 1 BMET001130 H27 H bmse001130 1
45 1 1 1 1 BMET001130 H26 H bmse001130 1
46 1 1 1 1 BMET001130 H24 H bmse001130 1
47 1 1 1 1 BMET001130 H25 H bmse001130 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID bmse001130
_Entity.ID 1
_Entity.Name 'Spectinomycin Hydrochloride'
_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.Nonpolymer_comp_ID BMET001130
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Formula_weight 332.34956
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 BMET001130 $chem_comp_1 bmse001130 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 bmse001130
_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.Genus
_Entity_natural_src.Species
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001130 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 bmse001130
_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 $entity_1 'chemical synthesis' bmse001130 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 bmse001130
_Chem_comp.ID BMET001130
_Chem_comp.Provenance BMRB
_Chem_comp.Name 'Spectinomycin Hydrochloride'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code BMET001130
_Chem_comp.Initial_date 2016-02-16
_Chem_comp.Number_atoms_all 47
_Chem_comp.Number_atoms_nh 23
_Chem_comp.InChI_code InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula C14H24N2O7
_Chem_comp.Formula_weight 332.34956
_Chem_comp.Formula_mono_iso_wt_nat 332.158351118001
_Chem_comp.Formula_mono_iso_wt_13C 346.205318850001
_Chem_comp.Formula_mono_iso_wt_15N 334.152420904001
_Chem_comp.Formula_mono_iso_wt_13C_15N 348.199388636001
_Chem_comp.Image_file_name bmse001130.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse001130.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
'Spectinomycin Hydrochloride' name bmse001130 BMET001130
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
CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001130 BMET001130
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O SMILES_CANONICAL RDKit 2015.09.2 bmse001130 BMET001130
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 SMILES_ISOMERIC RDKit 2015.09.2 bmse001130 BMET001130
CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O SMILES OpenBabel 2.3.2 bmse001130 BMET001130
CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001130 BMET001130
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001130 BMET001130
;
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
;
INCHI OpenBabel 2.3.2 bmse001130 BMET001130
;
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
;
INCHI PUBCHEM_IUPAC na bmse001130 BMET001130
;
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
;
INCHI RDKit 2015.09.2 bmse001130 BMET001130
O1C2C(OC3OC(C)CC(=O)C13O)C(O)C(NC)C(O)C2NC SMILES RDKit 2015.09.2 bmse001130 BMET001130
UNFWWIHTNXNPBV-WXKVUWSESA-N INCHI_KEY OpenBabel 2.3.2 bmse001130 BMET001130
UNFWWIHTNXNPBV-WXKVUWSESA-N INCHI_KEY PUBCHEM_IUPAC na bmse001130 BMET001130
UNFWWIHTNXNPBV-WXKVUWSESA-N INCHI_KEY RDKit 2015.09.2 bmse001130 BMET001130
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 INCHI ALATIS 1.0 bmse001130 BMET001130
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
SPECTINOMYCIN 'SYSTEMATIC NAME' na na bmse001130 BMET001130
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Aromatic_flag
_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
O23 O N 0 no 6.3981 0.8969 1 bmse001130 BMET001130
O22 O N 0 no 6.3981 -1.1031 2 bmse001130 BMET001130
O21 O N 0 no 8.158 -1.1378 3 bmse001130 BMET001130
O19 O N 0 no 4.6497 -2.1377 4 bmse001130 BMET001130
O18 O N 0 no 2.868 0.921 5 bmse001130 BMET001130
O20 O N 0 no 7.2641 1.3969 6 bmse001130 BMET001130
O17 O N 0 no 8.1465 1.9315 7 bmse001130 BMET001130
N16 N N 0 no 4.6497 1.9315 8 bmse001130 BMET001130
N15 N N 0 no 2.868 -1.1272 9 bmse001130 BMET001130
C11 C R 0 no 5.532 0.3969 10 bmse001130 BMET001130
C12 C R 0 no 5.532 -0.6031 11 bmse001130 BMET001130
C8 C S 0 no 4.6381 0.9316 12 bmse001130 BMET001130
C10 C S 0 no 4.6381 -1.1378 13 bmse001130 BMET001130
C7 C R 0 no 3.732 -0.6239 14 bmse001130 BMET001130
C9 C S 0 no 3.732 0.4177 15 bmse001130 BMET001130
C14 C R 0 no 7.2641 0.3969 16 bmse001130 BMET001130
C13 C S 0 no 7.2641 -0.6031 17 bmse001130 BMET001130
C6 C N 0 no 8.158 0.9316 18 bmse001130 BMET001130
C5 C R 0 no 9.0641 -0.6239 19 bmse001130 BMET001130
C4 C N 0 no 9.0641 0.4177 20 bmse001130 BMET001130
C3 C N 0 no 3.7895 2.4415 21 bmse001130 BMET001130
C2 C N 0 no 2.0 -0.6306 22 bmse001130 BMET001130
C1 C N 0 no 9.9282 -1.1272 23 bmse001130 BMET001130
H46 H N 0 no 5.5386 1.2469 24 bmse001130 BMET001130
H45 H N 0 no 5.5386 -1.4531 25 bmse001130 BMET001130
H47 H N 0 no 4.1042 1.2467 26 bmse001130 BMET001130
H44 H N 0 no 5.1792 -1.4405 27 bmse001130 BMET001130
H43 H N 0 no 3.7356 -1.2439 28 bmse001130 BMET001130
H40 H N 0 no 3.7356 1.0377 29 bmse001130 BMET001130
H41 H N 0 no 7.2575 -1.4531 30 bmse001130 BMET001130
H37 H N 0 no 5.1902 2.2353 31 bmse001130 BMET001130
H39 H N 0 no 2.8703 -1.7472 32 bmse001130 BMET001130
H36 H N 0 no 9.0605 -1.2439 33 bmse001130 BMET001130
H38 H N 0 no 9.675 0.3116 34 bmse001130 BMET001130
H42 H N 0 no 9.2732 1.0014 35 bmse001130 BMET001130
H35 H N 0 no 5.1902 -2.4415 36 bmse001130 BMET001130
H33 H N 0 no 2.3298 0.6131 37 bmse001130 BMET001130
H34 H N 0 no 6.7272 1.7069 38 bmse001130 BMET001130
H30 H N 0 no 4.1057 2.9748 39 bmse001130 BMET001130
H31 H N 0 no 3.2562 2.7577 40 bmse001130 BMET001130
H32 H N 0 no 3.4733 1.9082 41 bmse001130 BMET001130
H29 H N 0 no 2.3079 -0.0925 42 bmse001130 BMET001130
H28 H N 0 no 1.4619 -0.3227 43 bmse001130 BMET001130
H27 H N 0 no 1.6921 -1.1687 44 bmse001130 BMET001130
H26 H N 0 no 9.6161 -1.663 45 bmse001130 BMET001130
H24 H N 0 no 10.4639 -1.4393 46 bmse001130 BMET001130
H25 H N 0 no 10.2403 -0.5915 47 bmse001130 BMET001130
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.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING O23 C11 no N 1 bmse001130 BMET001130
2 covalent SING O23 C14 no N 2 bmse001130 BMET001130
3 covalent SING O22 C12 no N 3 bmse001130 BMET001130
4 covalent SING O22 C13 no N 4 bmse001130 BMET001130
5 covalent SING O21 C13 no N 5 bmse001130 BMET001130
6 covalent SING O21 C5 no N 6 bmse001130 BMET001130
7 covalent SING C10 O19 no N 7 bmse001130 BMET001130
8 covalent SING O19 H35 no N 8 bmse001130 BMET001130
9 covalent SING C9 O18 no N 9 bmse001130 BMET001130
10 covalent SING O18 H33 no N 10 bmse001130 BMET001130
11 covalent SING C14 O20 no N 11 bmse001130 BMET001130
12 covalent SING O20 H34 no N 12 bmse001130 BMET001130
13 carbonyl DOUB O17 C6 no N 13 bmse001130 BMET001130
14 covalent SING C8 N16 no N 14 bmse001130 BMET001130
15 covalent SING N16 C3 no N 15 bmse001130 BMET001130
16 covalent SING N16 H37 no N 16 bmse001130 BMET001130
17 covalent SING C7 N15 no N 17 bmse001130 BMET001130
18 covalent SING N15 C2 no N 18 bmse001130 BMET001130
19 covalent SING N15 H39 no N 19 bmse001130 BMET001130
20 covalent SING C11 C12 no N 20 bmse001130 BMET001130
21 covalent SING C11 C8 no N 21 bmse001130 BMET001130
22 covalent SING C11 H46 no N 22 bmse001130 BMET001130
23 covalent SING C12 C10 no N 23 bmse001130 BMET001130
24 covalent SING C12 H45 no N 24 bmse001130 BMET001130
25 covalent SING C8 C9 no N 25 bmse001130 BMET001130
26 covalent SING C8 H47 no N 26 bmse001130 BMET001130
27 covalent SING C10 C7 no N 27 bmse001130 BMET001130
28 covalent SING C10 H44 no N 28 bmse001130 BMET001130
29 covalent SING C7 C9 no N 29 bmse001130 BMET001130
30 covalent SING C7 H43 no N 30 bmse001130 BMET001130
31 covalent SING C9 H40 no N 31 bmse001130 BMET001130
32 covalent SING C14 C13 no N 32 bmse001130 BMET001130
33 covalent SING C14 C6 no N 33 bmse001130 BMET001130
34 covalent SING C13 H41 no N 34 bmse001130 BMET001130
35 covalent SING C6 C4 no N 35 bmse001130 BMET001130
36 covalent SING C5 C4 no N 36 bmse001130 BMET001130
37 covalent SING C5 C1 no N 37 bmse001130 BMET001130
38 covalent SING C5 H36 no N 38 bmse001130 BMET001130
39 covalent SING C4 H38 no N 39 bmse001130 BMET001130
40 covalent SING C4 H42 no N 40 bmse001130 BMET001130
41 covalent SING C3 H30 no N 41 bmse001130 BMET001130
42 covalent SING C3 H31 no N 42 bmse001130 BMET001130
43 covalent SING C3 H32 no N 43 bmse001130 BMET001130
44 covalent SING C2 H29 no N 44 bmse001130 BMET001130
45 covalent SING C2 H28 no N 45 bmse001130 BMET001130
46 covalent SING C2 H27 no N 46 bmse001130 BMET001130
47 covalent SING C1 H26 no N 47 bmse001130 BMET001130
48 covalent SING C1 H24 no N 48 bmse001130 BMET001130
49 covalent SING C1 H25 no N 49 bmse001130 BMET001130
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_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
yes MMCD cq_01316 . . bmse001130 BMET001130
yes PDB SCM comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001130 BMET001130
yes PubChem 15541 cid . bmse001130 BMET001130
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citation_pubchem bmse001130 BMET001130
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse001130
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_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 'Spectinomycin Hydrochloride' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Spectinomycin Hydrochloride' 'PHR1426 Sigma-Aldrich' bmse001130 1
2 D2O . . . . . solvent 100.0 % . . . bmse001130 1
3 DSS . . . . . reference 0.01 mg/mL . . . bmse001130 1
4 'sodium phosphate' . . . . . buffer 50 mM . . . bmse001130 1
5 'sodium azide' . . . . . cytocide 500 uM . . . bmse001130 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 bmse001130
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.4 0.37 pH bmse001130 1
pressure 1 . atm bmse001130 1
temperature 298 0.1 K bmse001130 1
stop_
save_
############################
# Computer software used #
############################
save_software_topspin
_Software.Sf_category software
_Software.Sf_framecode software_topspin
_Software.Entry_ID bmse001130
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001130 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection bmse001130 1
'data analysis' bmse001130 1
'peak picking' bmse001130 1
processing bmse001130 1
stop_
save_
save_software_nmrbot
_Software.Sf_category software
_Software.Sf_framecode software_nmrbot
_Software.Entry_ID bmse001130
_Software.ID 2
_Software.Name NMRbot
_Software.Version 20140226
loop_
_Vendor.Name
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001130 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection bmse001130 2
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $citation_nmrbot bmse001130 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_kerry
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode kerry
_NMR_spectrometer.Entry_ID bmse001130
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'equipped with SampleJet automated sample changer'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance III'
_NMR_spectrometer.Field_strength 500
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse001130
_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 $kerry bmse001130 1
2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1
6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1
7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1
8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1
9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001130 1
1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001130 1
1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001130 1
2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001130 1
2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001130 1
3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001130 1
3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001130 1
3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001130 1
4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001130 1
4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001130 1
4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001130 1
5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001130 1
5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001130 1
5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001130 1
6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001130 1
6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001130 1
6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001130 1
7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001130 1
8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001130 1
8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001130 1
9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001130 1
9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001130 1
10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001130 1
10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001130 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_ref_set01
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_ref_set01
_Chem_shift_reference.Entry_ID bmse001130
_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
C 13 DSS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001130 1
H 1 DSS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001130 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_chem_shift_set01
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_set01
_Assigned_chem_shift_list.Entry_ID bmse001130
_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_ref_set01
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 bmse001130 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001130 1
3 '1D 13C' 1 $sample_1 bmse001130 1
4 '1D DEPT90' 1 $sample_1 bmse001130 1
5 '1D DEPT135' 1 $sample_1 bmse001130 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001130 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001130 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001130 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001130 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_topspin bmse001130 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 10 1 1 1 BMET001130 C11 C 13 61.5215 4 bmse001130 1
2 11 1 1 1 BMET001130 C12 C 13 62.8138 4 bmse001130 1
3 12 1 1 1 BMET001130 C8 C 13 64.4753 4 bmse001130 1
4 13 1 1 1 BMET001130 C10 C 13 68.6615 4 bmse001130 1
5 14 1 1 1 BMET001130 C7 C 13 69.0811 4 bmse001130 1
6 15 1 1 1 BMET001130 C9 C 13 72.8039 4 bmse001130 1
7 16 1 1 1 BMET001130 C14 C 13 94.4729 1 bmse001130 1
8 17 1 1 1 BMET001130 C13 C 13 96.2956 1 bmse001130 1
9 18 1 1 1 BMET001130 C6 C 13 96.2404 1 bmse001130 1
10 19 1 1 1 BMET001130 C5 C 13 71.2336 1 bmse001130 1
11 20 1 1 1 BMET001130 C4 C 13 44.244 1 bmse001130 1
12 21 1 1 1 BMET001130 C3 C 13 33.2728 4 bmse001130 1
13 22 1 1 1 BMET001130 C2 C 13 33.7055 4 bmse001130 1
14 23 1 1 1 BMET001130 C1 C 13 22.3576 1 bmse001130 1
15 24 1 1 1 BMET001130 H46 H 1 3.2033 4 bmse001130 1
16 25 1 1 1 BMET001130 H45 H 1 3.4237 4 bmse001130 1
17 26 1 1 1 BMET001130 H47 H 1 3.9768 4 bmse001130 1
18 27 1 1 1 BMET001130 H44 H 1 4.0131 4 bmse001130 1
19 28 1 1 1 BMET001130 H43 H 1 4.3231 4 bmse001130 1
20 29 1 1 1 BMET001130 H40 H 1 4.737 4 bmse001130 1
21 30 1 1 1 BMET001130 H41 H 1 4.8483 1 bmse001130 1
22 33 1 1 1 BMET001130 H36 H 1 3.978 1 bmse001130 1
23 34 1 1 1 BMET001130 H38 H 1 1.85 1 bmse001130 1
24 35 1 1 1 BMET001130 H42 H 1 1.85 1 bmse001130 1
25 39 1 1 1 BMET001130 H30 H 1 2.7806 4 bmse001130 1
26 40 1 1 1 BMET001130 H31 H 1 2.7806 4 bmse001130 1
27 41 1 1 1 BMET001130 H32 H 1 2.7806 4 bmse001130 1
28 42 1 1 1 BMET001130 H29 H 1 2.8064 4 bmse001130 1
29 43 1 1 1 BMET001130 H28 H 1 2.8064 4 bmse001130 1
30 44 1 1 1 BMET001130 H27 H 1 2.8064 4 bmse001130 1
31 45 1 1 1 BMET001130 H26 H 1 1.2448 1 bmse001130 1
32 46 1 1 1 BMET001130 H24 H 1 1.2448 1 bmse001130 1
33 47 1 1 1 BMET001130 H25 H 1 1.2448 1 bmse001130 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 1 bmse001130 1
1 2 bmse001130 1
1 3 bmse001130 1
1 4 bmse001130 1
1 5 bmse001130 1
1 6 bmse001130 1
2 12 bmse001130 1
2 13 bmse001130 1
3 15 bmse001130 1
3 16 bmse001130 1
3 17 bmse001130 1
3 18 bmse001130 1
3 19 bmse001130 1
3 20 bmse001130 1
4 25 bmse001130 1
4 26 bmse001130 1
4 27 bmse001130 1
4 28 bmse001130 1
4 29 bmse001130 1
4 30 bmse001130 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_1H_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01
_Spectral_peak_list.Entry_ID bmse001130
_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
_Spectral_peak_list.Details 'F1: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 'Full H' 16.03 ppm bmse001130 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_topspin bmse001130 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001130 1
2 bmse001130 1
3 bmse001130 1
4 bmse001130 1
5 bmse001130 1
6 bmse001130 1
7 bmse001130 1
8 bmse001130 1
9 bmse001130 1
10 bmse001130 1
11 bmse001130 1
12 bmse001130 1
13 bmse001130 1
14 bmse001130 1
15 bmse001130 1
16 bmse001130 1
17 bmse001130 1
18 bmse001130 1
19 bmse001130 1
20 bmse001130 1
21 bmse001130 1
22 bmse001130 1
23 bmse001130 1
24 bmse001130 1
25 bmse001130 1
26 bmse001130 1
27 bmse001130 1
28 bmse001130 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 1.29 'relative height' bmse001130 1
2 1.19 'relative height' bmse001130 1
3 0.98 'relative height' bmse001130 1
4 1.84 'relative height' bmse001130 1
5 1.16 'relative height' bmse001130 1
6 0.91 'relative height' bmse001130 1
7 2.27 'relative height' bmse001130 1
8 1.92 'relative height' bmse001130 1
9 1.99 'relative height' bmse001130 1
10 3.00 'relative height' bmse001130 1
11 0.96 'relative height' bmse001130 1
12 1.43 'relative height' bmse001130 1
13 1.42 'relative height' bmse001130 1
14 1.41 'relative height' bmse001130 1
15 1.39 'relative height' bmse001130 1
16 1.39 'relative height' bmse001130 1
17 1.39 'relative height' bmse001130 1
18 1.29 'relative height' bmse001130 1
19 1.28 'relative height' bmse001130 1
20 15.00 'relative height' bmse001130 1
21 1.39 'relative height' bmse001130 1
22 13.37 'relative height' bmse001130 1
23 2.11 'relative height' bmse001130 1
24 2.10 'relative height' bmse001130 1
25 3.59 'relative height' bmse001130 1
26 0.48 'relative height' bmse001130 1
27 6.47 'relative height' bmse001130 1
28 6.45 'relative height' bmse001130 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 4.8558 bmse001130 1
2 1 4.7446 bmse001130 1
3 1 4.3520 bmse001130 1
4 1 4.3313 bmse001130 1
5 1 4.3107 bmse001130 1
6 1 4.0517 bmse001130 1
7 1 4.0321 bmse001130 1
8 1 4.0124 bmse001130 1
9 1 4.0022 bmse001130 1
10 1 3.9824 bmse001130 1
11 1 3.9630 bmse001130 1
12 1 3.4397 bmse001130 1
13 1 3.4350 bmse001130 1
14 1 3.4177 bmse001130 1
15 1 3.4129 bmse001130 1
16 1 3.2184 bmse001130 1
17 1 3.2138 bmse001130 1
18 1 3.1986 bmse001130 1
19 1 3.1939 bmse001130 1
20 1 2.8223 bmse001130 1
21 1 2.8056 bmse001130 1
22 1 2.7923 bmse001130 1
23 1 1.8633 bmse001130 1
24 1 1.8588 bmse001130 1
25 1 1.8476 bmse001130 1
26 1 1.2720 bmse001130 1
27 1 1.2569 bmse001130 1
28 1 1.2445 bmse001130 1
stop_
save_
save_spectral_peaks_1D_13C_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01
_Spectral_peak_list.Entry_ID bmse001130
_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 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 248.61 ppm bmse001130 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_topspin bmse001130 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001130 3
2 bmse001130 3
3 bmse001130 3
4 bmse001130 3
5 bmse001130 3
6 bmse001130 3
7 bmse001130 3
8 bmse001130 3
9 bmse001130 3
10 bmse001130 3
11 bmse001130 3
12 bmse001130 3
13 bmse001130 3
14 bmse001130 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 7.03 'relative height' bmse001130 3
2 8.49 'relative height' bmse001130 3
3 12.07 'relative height' bmse001130 3
4 7.61 'relative height' bmse001130 3
5 7.64 'relative height' bmse001130 3
6 8.78 'relative height' bmse001130 3
7 8.93 'relative height' bmse001130 3
8 6.65 'relative height' bmse001130 3
9 7.85 'relative height' bmse001130 3
10 8.45 'relative height' bmse001130 3
11 4.74 'relative height' bmse001130 3
12 15.00 'relative height' bmse001130 3
13 14.15 'relative height' bmse001130 3
14 13.70 'relative height' bmse001130 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 96.2956 bmse001130 3
2 1 96.2404 bmse001130 3
3 1 94.4729 bmse001130 3
4 1 72.7548 bmse001130 3
5 1 71.0787 bmse001130 3
6 1 68.9398 bmse001130 3
7 1 68.5676 bmse001130 3
8 1 64.4348 bmse001130 3
9 1 62.7781 bmse001130 3
10 1 61.4349 bmse001130 3
11 1 44.1708 bmse001130 3
12 1 33.7470 bmse001130 3
13 1 33.2918 bmse001130 3
14 1 22.3576 bmse001130 3
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_ID
_Assigned_spectral_transition.Assembly_atom_ID
_Assigned_spectral_transition.Val
_Assigned_spectral_transition.Assigned_chem_shift_list_ID
_Assigned_spectral_transition.Atom_chem_shift_ID
_Assigned_spectral_transition.Entity_assembly_ID
_Assigned_spectral_transition.Entity_ID
_Assigned_spectral_transition.Comp_index_ID
_Assigned_spectral_transition.Comp_ID
_Assigned_spectral_transition.Atom_ID
_Assigned_spectral_transition.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 17 96.2956 1 8 1 1 1 BMET001130 C13 bmse001130 3
11 1 20 44.1708 1 11 1 1 1 BMET001130 C4 bmse001130 3
14 1 23 22.3576 1 14 1 1 1 BMET001130 C1 bmse001130 3
2 1 18 96.2404 1 9 1 1 1 BMET001130 C6 bmse001130 3
3 1 16 94.4729 1 7 1 1 1 BMET001130 C14 bmse001130 3
5 1 19 71.0787 1 10 1 1 1 BMET001130 C5 bmse001130 3
stop_
save_
save_spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Entry_ID bmse001130
_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 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001130 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_topspin bmse001130 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001130 4
2 bmse001130 4
3 bmse001130 4
4 bmse001130 4
5 bmse001130 4
6 bmse001130 4
7 bmse001130 4
8 bmse001130 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 15.00 'relative height' bmse001130 4
2 14.29 'relative height' bmse001130 4
3 10.95 'relative height' bmse001130 4
4 12.24 'relative height' bmse001130 4
5 11.79 'relative height' bmse001130 4
6 12.79 'relative height' bmse001130 4
7 12.98 'relative height' bmse001130 4
8 12.36 'relative height' bmse001130 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 96.3024 bmse001130 4
2 1 72.7585 bmse001130 4
3 1 71.0859 bmse001130 4
4 1 68.9442 bmse001130 4
5 1 68.5727 bmse001130 4
6 1 64.4399 bmse001130 4
7 1 62.7781 bmse001130 4
8 1 61.4406 bmse001130 4
stop_
save_
save_spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Entry_ID bmse001130
_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 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 236.77 ppm bmse001130 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_topspin bmse001130 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001130 5
2 bmse001130 5
3 bmse001130 5
4 bmse001130 5
5 bmse001130 5
6 bmse001130 5
7 bmse001130 5
8 bmse001130 5
9 bmse001130 5
10 bmse001130 5
11 bmse001130 5
12 bmse001130 5
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 9.78 'relative height' bmse001130 5
2 9.54 'relative height' bmse001130 5
3 7.23 'relative height' bmse001130 5
4 8.49 'relative height' bmse001130 5
5 7.34 'relative height' bmse001130 5
6 7.95 'relative height' bmse001130 5
7 8.13 'relative height' bmse001130 5
8 7.60 'relative height' bmse001130 5
9 -5.68 'relative height' bmse001130 5
10 13.83 'relative height' bmse001130 5
11 15.00 'relative height' bmse001130 5
12 7.56 'relative height' bmse001130 5
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 96.3031 bmse001130 5
2 1 72.7589 bmse001130 5
3 1 71.0863 bmse001130 5
4 1 68.9445 bmse001130 5
5 1 68.5728 bmse001130 5
6 1 64.4400 bmse001130 5
7 1 62.7781 bmse001130 5
8 1 61.4405 bmse001130 5
9 1 44.1770 bmse001130 5
10 1 33.7501 bmse001130 5
11 1 33.2950 bmse001130 5
12 1 22.3621 bmse001130 5
stop_
save_
save_spectral_peaks_2D_1H_13C_HSQC_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01
_Spectral_peak_list.Entry_ID bmse001130
_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 6
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 'Full C' 165.64 ppm bmse001130 6
2 H 1 'Full H' 12.99 ppm bmse001130 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_topspin bmse001130 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001130 6
2 bmse001130 6
3 bmse001130 6
4 bmse001130 6
5 bmse001130 6
6 bmse001130 6
7 bmse001130 6
8 bmse001130 6
9 bmse001130 6
10 bmse001130 6
11 bmse001130 6
12 bmse001130 6
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 181357.89 'absolute height' bmse001130 6
2 108307.44 'absolute height' bmse001130 6
3 120209.83 'absolute height' bmse001130 6
4 90399.68 'absolute height' bmse001130 6
5 125337.99 'absolute height' bmse001130 6
6 140193.64 'absolute height' bmse001130 6
7 186741.01 'absolute height' bmse001130 6
8 126432.37 'absolute height' bmse001130 6
9 199513.77 'absolute height' bmse001130 6
10 557927.13 'absolute height' bmse001130 6
11 447283.19 'absolute height' bmse001130 6
12 424101.32 'absolute height' bmse001130 6
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 96.3538 bmse001130 6
1 2 4.8483 bmse001130 6
2 1 72.8039 bmse001130 6
2 2 4.0131 bmse001130 6
3 1 71.2336 bmse001130 6
3 2 3.9780 bmse001130 6
4 1 69.0811 bmse001130 6
4 2 3.9768 bmse001130 6
5 1 68.6615 bmse001130 6
5 2 4.3231 bmse001130 6
6 1 64.4753 bmse001130 6
6 2 3.2033 bmse001130 6
7 1 62.8138 bmse001130 6
7 2 4.7370 bmse001130 6
8 1 61.5215 bmse001130 6
8 2 3.4237 bmse001130 6
9 1 44.2440 bmse001130 6
9 2 1.8500 bmse001130 6
10 1 33.7055 bmse001130 6
10 2 2.8064 bmse001130 6
11 1 33.2728 bmse001130 6
11 2 2.7806 bmse001130 6
12 1 22.3082 bmse001130 6
12 2 1.2448 bmse001130 6
stop_
save_