data_bmse000055
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000055
_Entry.Title NADPH
_Entry.Version_type update
_Entry.Submission_date 2006-02-23
_Entry.Accession_date 2006-02-23
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2006-02-23
_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.Details ?
_Entry.BMRB_internal_directory_name NADPH
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 Francisca Jofre F. ? ? bmse000055
2 Mark Anderson M. E. ? bmse000055
3 John Markley J. L. ? bmse000055
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 bmse000055
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000055
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"13C chemical shifts" 35 bmse000055
"1H chemical shifts" 35 bmse000055
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000055
2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000055
3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000055
4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000055
5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000055
6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000055
7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000055
8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000055
9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000055
10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000055
11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000055
12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000055
13 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000055
14 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000055
15 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000055
16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000055
17 2011-05-18 2011-05-18 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000055
18 2011-05-18 2011-05-18 update BMRB "Replaced spectral data with new data and images" bmse000055
19 2011-05-20 2011-05-20 update BMRB "Removed previous peak lists" bmse000055
20 2011-05-20 2011-05-20 update BMRB "Replaced spectral data with new data and images" bmse000055
21 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000055
22 2011-10-11 2011-10-11 update BMRB "Added supplemental data at pH 7.4" bmse000055
23 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000055
24 2012-06-08 2012-06-08 update BMRB "Updating transitions; fixed peak description" bmse000055
25 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000055
26 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000055
27 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000055
28 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000055
29 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164903 to database loop" bmse000055
30 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000055
31 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000055
stop_
save_
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000055
_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
_Citation.Details ?
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 D. Wheeler D. L. ? bmse000055 1
2 T. Barrett T. ? ? bmse000055 1
3 D. Benson D. A. ? bmse000055 1
4 S. Bryant S. H. ? bmse000055 1
5 K. Canese K. ? ? bmse000055 1
6 V. Chetvenin V. ? ? bmse000055 1
7 D. Church D. M. ? bmse000055 1
8 M. DiCuccio M. ? ? bmse000055 1
9 R. Edgar R. ? ? bmse000055 1
10 S. Federhen S. ? ? bmse000055 1
11 L. Geer L. Y. ? bmse000055 1
12 W. Helmberg W. ? ? bmse000055 1
13 Y. Kapustin Y. ? ? bmse000055 1
14 D. Kenton D. L. ? bmse000055 1
15 O. Khovayko O. ? ? bmse000055 1
16 D. Lipman D. J. ? bmse000055 1
17 T. Madden T. L. ? bmse000055 1
18 D. Maglott D. R. ? bmse000055 1
19 J. Ostell J. ? ? bmse000055 1
20 K. Pruitt K. D. ? bmse000055 1
21 G. Schuler G. D. ? bmse000055 1
22 L. Schriml L. M. ? bmse000055 1
23 E. Sequeira E. ? ? bmse000055 1
24 S. Sherry S. T. ? bmse000055 1
25 K. Sirotkin K. ? ? bmse000055 1
26 A. Souvorov A. ? ? bmse000055 1
27 G. Starchenko G. ? ? bmse000055 1
28 T. Suzek T. O. ? bmse000055 1
29 R. Tatusov R. ? ? bmse000055 1
30 T. Tatusova T. A. ? bmse000055 1
31 L. Bagner L. ? ? bmse000055 1
32 E. Yaschenko E. ? ? bmse000055 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000055
_Assembly.ID 1
_Assembly.Name NADPH
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_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.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 NADPH 1 $NADPH yes native no no . . . bmse000055 1
stop_
save_
save_NADPH
_Entity.Sf_category entity
_Entity.Sf_framecode NADPH
_Entity.Entry_ID bmse000055
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name NADPH
_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 bmse000055 1
stop_
save_
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 bmse000055
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_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.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $NADPH . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000055 1
stop_
save_
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 bmse000055
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $NADPH . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000055 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse000055
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name NADPH
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code
;
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
;
_Chem_comp.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C21 H30 N7 O17 P3'
_Chem_comp.Formula_weight 745.4208830000
_Chem_comp.Formula_mono_iso_wt_nat 745.091102105
_Chem_comp.Formula_mono_iso_wt_13C 766.161553699
_Chem_comp.Formula_mono_iso_wt_15N 752.070346357
_Chem_comp.Formula_mono_iso_wt_13C_15N 773.1407979513
_Chem_comp.Image_file_name standards/NADPH/lit/3307.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/NADPH/lit/3307.mol
_Chem_comp.Struct_file_format mol
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
NADPH synonym bmse000055 1
;
Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide
;
synonym bmse000055 1
"Dihydronicotinamide-adenine dinucleotide phosphate" synonym bmse000055 1
"Nicotinamide adenine dinucleotide phosphate" synonym bmse000055 1
TPNH synonym bmse000055 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
;
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
;
IUPAC bmse000055 1
;
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_TRADITIONAL bmse000055 1
;
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_CAS bmse000055 1
;
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_OPENEYE bmse000055 1
;
[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
;
IUPAC_SYSTEMATIC bmse000055 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric
;
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O
;
bmse000055 1
canonical C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O bmse000055 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
H1 H ? ? ? ? 1.9623 -0.7451 bmse000055 1
H2 H ? ? ? ? 6.3811 -1.5551 bmse000055 1
H3 H ? ? ? ? 17.4021 4.0002 bmse000055 1
H4 H ? ? ? ? 15.8170 3.6661 bmse000055 1
H5 H ? ? ? ? 16.3956 0.9205 bmse000055 1
H6 H ? ? ? ? 18.4243 2.3745 bmse000055 1
H7 H ? ? ? ? 18.2599 3.1544 bmse000055 1
H8 H ? ? ? ? 4.8788 1.9162 bmse000055 1
H9 H ? ? ? ? 12.9406 1.4028 bmse000055 1
H10 H ? ? ? ? 4.6194 0.4582 bmse000055 1
H11 H ? ? ? ? 14.1950 0.6156 bmse000055 1
H12 H ? ? ? ? 6.9934 1.2251 bmse000055 1
H13 H ? ? ? ? 13.3016 2.8390 bmse000055 1
H14 H ? ? ? ? 5.9258 -0.2390 bmse000055 1
H15 H ? ? ? ? 15.3312 1.5654 bmse000055 1
H16 H ? ? ? ? 7.5991 2.6073 bmse000055 1
H17 H ? ? ? ? 6.8063 2.5254 bmse000055 1
H18 H ? ? ? ? 12.7677 3.1415 bmse000055 1
H19 H ? ? ? ? 11.9749 3.0596 bmse000055 1
H20 H ? ? ? ? 2.8283 -3.8651 bmse000055 1
H21 H ? ? ? ? 3.9022 -3.8651 bmse000055 1
H22 H ? ? ? ? 19.6271 0.7165 bmse000055 1
H23 H ? ? ? ? 19.4057 1.7673 bmse000055 1
H24 H ? ? ? ? 5.5993 3.2298 bmse000055 1
H25 H ? ? ? ? 13.0594 -0.0907 bmse000055 1
H26 H ? ? ? ? 14.7211 -0.2683 bmse000055 1
C27 C ? ? ? ? 2.4992 -1.0551 bmse000055 1
C28 C ? ? ? ? 5.7611 -1.5551 bmse000055 1
C29 C ? ? ? ? 4.2313 -2.0551 bmse000055 1
C30 C ? ? ? ? 4.2313 -1.0551 bmse000055 1
C31 C ? ? ? ? 3.3653 -2.5551 bmse000055 1
C32 C ? ? ? ? 17.2095 3.4108 bmse000055 1
C33 C ? ? ? ? 16.2310 3.2046 bmse000055 1
C34 C ? ? ? ? 16.5882 1.5098 bmse000055 1
C35 C ? ? ? ? 17.5667 1.7160 bmse000055 1
C36 C ? ? ? ? 18.2346 0.9717 bmse000055 1
C37 C ? ? ? ? 17.8774 2.6665 bmse000055 1
C38 C ? ? ? ? 5.4910 1.8182 bmse000055 1
C39 C ? ? ? ? 13.5392 1.2413 bmse000055 1
C40 C ? ? ? ? 4.9018 1.0102 bmse000055 1
C41 C ? ? ? ? 14.5335 1.1350 bmse000055 1
C42 C ? ? ? ? 6.4415 1.5075 bmse000055 1
C43 C ? ? ? ? 13.3330 2.2198 bmse000055 1
C44 C ? ? ? ? 5.4882 0.2002 bmse000055 1
C45 C ? ? ? ? 14.9419 2.0479 bmse000055 1
C46 C ? ? ? ? 7.2515 2.0939 bmse000055 1
C47 C ? ? ? ? 12.4201 2.6281 bmse000055 1
N48 N ? ? ? ? 3.3653 -0.5551 bmse000055 1
N49 N ? ? ? ? 2.4992 -2.0551 bmse000055 1
N50 N ? ? ? ? 5.1775 -2.3598 bmse000055 1
N51 N ? ? ? ? 5.1775 -0.7504 bmse000055 1
N52 N ? ? ? ? 15.9204 2.2541 bmse000055 1
N53 N ? ? ? ? 3.3653 -3.5551 bmse000055 1
N54 N ? ? ? ? 19.2131 1.1779 bmse000055 1
O55 O ? ? ? ? 2.9048 2.7457 bmse000055 1
O56 O ? ? ? ? 2.5364 1.3803 bmse000055 1
O57 O ? ? ? ? 9.5608 1.4619 bmse000055 1
O58 O ? ? ? ? 11.1056 3.3629 bmse000055 1
O59 O ? ? ? ? 17.9239 0.0212 bmse000055 1
O60 O ? ? ? ? 4.2702 2.3773 bmse000055 1
O61 O ? ? ? ? 8.3880 3.0820 bmse000055 1
O62 O ? ? ? ? 10.2890 1.5372 bmse000055 1
O63 O ? ? ? ? 6.4398 0.5075 bmse000055 1
O64 O ? ? ? ? 14.1999 2.7183 bmse000055 1
O65 O ? ? ? ? 5.1836 2.7698 bmse000055 1
O66 O ? ? ? ? 12.8688 0.4993 bmse000055 1
O67 O ? ? ? ? 15.0320 0.2681 bmse000055 1
O68 O ? ? ? ? 3.9018 1.0119 bmse000055 1
O69 O ? ? ? ? 8.1644 1.6856 bmse000055 1
O70 O ? ? ? ? 11.6101 2.0417 bmse000055 1
O71 O ? ? ? ? 9.7844 2.8584 bmse000055 1
P72 P ? ? ? ? 3.4033 1.8788 bmse000055 1
P73 P ? ? ? ? 8.9744 2.2720 bmse000055 1
P74 P ? ? ? ? 10.6973 2.4500 bmse000055 1
H75 H ? ? ? ? 2.2848 2.7468 bmse000055 1
H76 H ? ? ? ? 2.0000 1.6912 bmse000055 1
H77 H ? ? ? ? 9.3076 0.8960 bmse000055 1
H78 H ? ? ? ? 10.7420 3.8651 bmse000055 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
H1 H1 BMRB bmse000055 1
H2 H2 BMRB bmse000055 1
H3 H3 BMRB bmse000055 1
H4 H4 BMRB bmse000055 1
H5 H5 BMRB bmse000055 1
H6 H6 BMRB bmse000055 1
H7 H7 BMRB bmse000055 1
H8 H8 BMRB bmse000055 1
H9 H9 BMRB bmse000055 1
H10 H10 BMRB bmse000055 1
H11 H11 BMRB bmse000055 1
H12 H12 BMRB bmse000055 1
H13 H13 BMRB bmse000055 1
H14 H14 BMRB bmse000055 1
H15 H15 BMRB bmse000055 1
H16 H16 BMRB bmse000055 1
H17 H17 BMRB bmse000055 1
H18 H18 BMRB bmse000055 1
H19 H19 BMRB bmse000055 1
H20 H20 BMRB bmse000055 1
H21 H21 BMRB bmse000055 1
H22 H22 BMRB bmse000055 1
H23 H23 BMRB bmse000055 1
H24 H24 BMRB bmse000055 1
H25 H25 BMRB bmse000055 1
H26 H26 BMRB bmse000055 1
C27 C27 BMRB bmse000055 1
C28 C28 BMRB bmse000055 1
C29 C29 BMRB bmse000055 1
C30 C30 BMRB bmse000055 1
C31 C31 BMRB bmse000055 1
C32 C32 BMRB bmse000055 1
C33 C33 BMRB bmse000055 1
C34 C34 BMRB bmse000055 1
C35 C35 BMRB bmse000055 1
C36 C36 BMRB bmse000055 1
C37 C37 BMRB bmse000055 1
C38 C38 BMRB bmse000055 1
C39 C39 BMRB bmse000055 1
C40 C40 BMRB bmse000055 1
C41 C41 BMRB bmse000055 1
C42 C42 BMRB bmse000055 1
C43 C43 BMRB bmse000055 1
C44 C44 BMRB bmse000055 1
C45 C45 BMRB bmse000055 1
C46 C46 BMRB bmse000055 1
C47 C47 BMRB bmse000055 1
N48 N48 BMRB bmse000055 1
N49 N49 BMRB bmse000055 1
N50 N50 BMRB bmse000055 1
N51 N51 BMRB bmse000055 1
N52 N52 BMRB bmse000055 1
N53 N53 BMRB bmse000055 1
N54 N54 BMRB bmse000055 1
O55 O55 BMRB bmse000055 1
O56 O56 BMRB bmse000055 1
O57 O57 BMRB bmse000055 1
O58 O58 BMRB bmse000055 1
O59 O59 BMRB bmse000055 1
O60 O60 BMRB bmse000055 1
O61 O61 BMRB bmse000055 1
O62 O62 BMRB bmse000055 1
O63 O63 BMRB bmse000055 1
O64 O64 BMRB bmse000055 1
O65 O65 BMRB bmse000055 1
O66 O66 BMRB bmse000055 1
O67 O67 BMRB bmse000055 1
O68 O68 BMRB bmse000055 1
O69 O69 BMRB bmse000055 1
O70 O70 BMRB bmse000055 1
O71 O71 BMRB bmse000055 1
P72 P72 BMRB bmse000055 1
P73 P73 BMRB bmse000055 1
P74 P74 BMRB bmse000055 1
H75 H75 BMRB bmse000055 1
H76 H76 BMRB bmse000055 1
H77 H77 BMRB bmse000055 1
H78 H78 BMRB bmse000055 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.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING H1 C27 ? bmse000055 1
2 covalent SING H2 C28 ? bmse000055 1
3 covalent SING H3 C32 ? bmse000055 1
4 covalent SING H4 C33 ? bmse000055 1
5 covalent SING H5 C34 ? bmse000055 1
6 covalent SING H6 C37 ? bmse000055 1
7 covalent SING H7 C37 ? bmse000055 1
8 covalent SING H8 C38 ? bmse000055 1
9 covalent SING H9 C39 ? bmse000055 1
10 covalent SING H10 C40 ? bmse000055 1
11 covalent SING H11 C41 ? bmse000055 1
12 covalent SING H12 C42 ? bmse000055 1
13 covalent SING H13 C43 ? bmse000055 1
14 covalent SING H14 C44 ? bmse000055 1
15 covalent SING H15 C45 ? bmse000055 1
16 covalent SING H16 C46 ? bmse000055 1
17 covalent SING H17 C46 ? bmse000055 1
18 covalent SING H18 C47 ? bmse000055 1
19 covalent SING H19 C47 ? bmse000055 1
20 covalent SING H20 N53 ? bmse000055 1
21 covalent SING H21 N53 ? bmse000055 1
22 covalent SING H22 N54 ? bmse000055 1
23 covalent SING H23 N54 ? bmse000055 1
24 covalent SING H24 O65 ? bmse000055 1
25 covalent SING H25 O66 ? bmse000055 1
26 covalent SING H26 O67 ? bmse000055 1
27 covalent DOUB C27 N48 ? bmse000055 1
28 covalent SING C27 N49 ? bmse000055 1
29 covalent DOUB C28 N50 ? bmse000055 1
30 covalent SING C28 N51 ? bmse000055 1
31 covalent DOUB C29 C30 ? bmse000055 1
32 covalent SING C29 C31 ? bmse000055 1
33 covalent SING C29 N50 ? bmse000055 1
34 covalent SING C30 N48 ? bmse000055 1
35 covalent SING C30 N51 ? bmse000055 1
36 covalent DOUB C31 N49 ? bmse000055 1
37 covalent SING C31 N53 ? bmse000055 1
38 covalent DOUB C32 C33 ? bmse000055 1
39 covalent SING C32 C37 ? bmse000055 1
40 covalent SING C33 N52 ? bmse000055 1
41 covalent DOUB C34 C35 ? bmse000055 1
42 covalent SING C34 N52 ? bmse000055 1
43 covalent SING C35 C36 ? bmse000055 1
44 covalent SING C35 C37 ? bmse000055 1
45 covalent SING C36 N54 ? bmse000055 1
46 covalent DOUB C36 O59 ? bmse000055 1
47 covalent SING C38 C40 ? bmse000055 1
48 covalent SING C38 C42 ? bmse000055 1
49 covalent SING C38 O65 ? bmse000055 1
50 covalent SING C39 C41 ? bmse000055 1
51 covalent SING C39 C43 ? bmse000055 1
52 covalent SING C39 O66 ? bmse000055 1
53 covalent SING C40 C44 ? bmse000055 1
54 covalent SING C40 O68 ? bmse000055 1
55 covalent SING C41 C45 ? bmse000055 1
56 covalent SING C41 O67 ? bmse000055 1
57 covalent SING C42 C46 ? bmse000055 1
58 covalent SING C42 O63 ? bmse000055 1
59 covalent SING C43 C47 ? bmse000055 1
60 covalent SING C43 O64 ? bmse000055 1
61 covalent SING C44 N51 ? bmse000055 1
62 covalent SING C44 O63 ? bmse000055 1
63 covalent SING C45 N52 ? bmse000055 1
64 covalent SING C45 O64 ? bmse000055 1
65 covalent SING C46 O69 ? bmse000055 1
66 covalent SING C47 O70 ? bmse000055 1
67 covalent SING O55 P72 ? bmse000055 1
68 covalent SING O55 H75 ? bmse000055 1
69 covalent SING O56 P72 ? bmse000055 1
70 covalent SING O56 H76 ? bmse000055 1
71 covalent SING O57 P73 ? bmse000055 1
72 covalent SING O57 H77 ? bmse000055 1
73 covalent SING O58 P74 ? bmse000055 1
74 covalent SING O58 H78 ? bmse000055 1
75 covalent DOUB O60 P72 ? bmse000055 1
76 covalent DOUB O61 P73 ? bmse000055 1
77 covalent DOUB O62 P74 ? bmse000055 1
78 covalent SING O68 P72 ? bmse000055 1
79 covalent SING O69 P73 ? bmse000055 1
80 covalent SING O70 P74 ? bmse000055 1
81 covalent SING O71 P73 ? bmse000055 1
82 covalent SING O71 P74 ? bmse000055 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_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 85164903 sid ? NADPH ? "matching entry" ? bmse000055 1
no PubChem 148687 sid ? NADPH ? "matching entry" ? bmse000055 1
no PubChem 5884 cid ? NADPH ? "matching entry" ? bmse000055 1
no PubChem 3307 sid ? NADPH ? "matching entry" ? bmse000055 1
no KEGG C00005 "compound ID" ? NADPH ? "matching entry" ? bmse000055 1
no "CAS Registry" 22046-90-8 "registry number" ? NADPH ? "matching entry" ? bmse000055 1
no "CAS Registry" 3545-01-5 "registry number" ? NADPH ? "matching entry" ? bmse000055 1
no "CAS Registry" 53-57-6 "registry number" ? NADPH ? "matching entry" ? bmse000055 1
no CHEBI 16474 ? ? NADPH ? "matching entry" ? bmse000055 1
no EINECS 200-177-6 ? ? NADPH ? "matching entry" ? bmse000055 1
no PDB NDP "Chemical Component" ? NADPH ? "matching entry" ? bmse000055 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 bmse000055 1
stop_
save_
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000055
_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.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 NADPH "natural abundance" 1 $NADPH ? Solute 100 ? ? mM ? sigma "Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt" ? bmse000055 1
2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000055 1
3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000055 1
4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000055 1
5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000055 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID bmse000055
_Sample.ID 2
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 NADPH "natural abundance" 1 $NADPH ? Solute 0.5 ? ? mM ? sigma "Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt" ? bmse000055 2
2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000055 2
3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000055 2
4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000055 2
5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000055 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID bmse000055
_Sample.ID 3
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 NADPH "natural abundance" 1 $NADPH ? Solute 2.0 ? ? mM ? sigma "Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt" ? bmse000055 3
2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000055 3
3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000055 3
4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000055 3
5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000055 3
stop_
save_
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000055
_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 8.07 ? pH bmse000055 1
temperature 298 ? K bmse000055 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID bmse000055
_Sample_condition_list.ID 2
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 ? pH bmse000055 2
temperature 298 ? K bmse000055 2
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000055
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Bruker Biospin" ? ? bmse000055 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000055 1
Processing bmse000055 1
"Data analysis" bmse000055 1
"Peak picking" bmse000055 1
stop_
save_
save_Bruker_DMX_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_500
_NMR_spectrometer.Entry_ID bmse000055
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 500
save_
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000055
_Experiment_list.ID 1
_Experiment_list.Details ?
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_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.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 "1D 1H, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000055 1
12 "1D 1H" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1
13 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1
14 "1D 13C" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1
15 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1
16 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1
17 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1
18 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1
19 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000055 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 standards/NADPH/nmr/bmse000055/1H.5/* "Time-domain (raw spectral data)" ? bmse000055 1
1 standards/NADPH/nmr/bmse000055/spectra_png/1H.5/00.png "Spectral image" ? bmse000055 1
1 standards/NADPH/nmr/bmse000055/spectra_png/1H.5/01.png "Spectral image" ? bmse000055 1
1 standards/NADPH/nmr/bmse000055/spectra_png/1H.5/02.png "Spectral image" ? bmse000055 1
1 standards/NADPH/nmr/bmse000055/spectra_png/1H.5/03.png "Spectral image" ? bmse000055 1
2 standards/NADPH/nmr/bmse000055/1H_2/* "Time-domain (raw spectral data)" ? bmse000055 1
2 standards/NADPH/nmr/bmse000055/spectra_png/1H_2/00.png "Spectral image" ? bmse000055 1
2 standards/NADPH/nmr/bmse000055/spectra_png/1H_2/01.png "Spectral image" ? bmse000055 1
2 standards/NADPH/nmr/bmse000055/spectra_png/1H_2/02.png "Spectral image" ? bmse000055 1
2 standards/NADPH/nmr/bmse000055/spectra_png/1H_2/03.png "Spectral image" ? bmse000055 1
3 standards/NADPH/nmr/bmse000055/1H/* "Time-domain (raw spectral data)" ? bmse000055 1
3 standards/NADPH/nmr/bmse000055/spectra_png/1H/00.png "Spectral image" ? bmse000055 1
3 standards/NADPH/nmr/bmse000055/spectra_png/1H/01.png "Spectral image" ? bmse000055 1
3 standards/NADPH/nmr/bmse000055/spectra_png/1H/02.png "Spectral image" ? bmse000055 1
3 standards/NADPH/nmr/bmse000055/spectra_png/1H/03.png "Spectral image" ? bmse000055 1
4 standards/NADPH/nmr/bmse000055/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000055 1
4 standards/NADPH/nmr/bmse000055/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000055 1
4 standards/NADPH/nmr/bmse000055/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000055 1
5 standards/NADPH/nmr/bmse000055/13C/* "Time-domain (raw spectral data)" ? bmse000055 1
5 standards/NADPH/nmr/bmse000055/spectra_png/13C/00.png "Spectral image" ? bmse000055 1
5 standards/NADPH/nmr/bmse000055/spectra_png/13C/01.png "Spectral image" ? bmse000055 1
5 standards/NADPH/nmr/bmse000055/spectra_png/13C/02.png "Spectral image" ? bmse000055 1
6 standards/NADPH/nmr/bmse000055/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000055 1
6 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000055 1
6 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000055 1
7 standards/NADPH/nmr/bmse000055/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000055 1
7 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000055 1
7 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000055 1
7 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135/02.png "Spectral image" ? bmse000055 1
8 standards/NADPH/nmr/bmse000055/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000055 1
8 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000055 1
8 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000055 1
9 standards/NADPH/nmr/bmse000055/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000055 1
9 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000055 1
9 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000055 1
10 standards/NADPH/nmr/bmse000055/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000055 1
10 standards/NADPH/nmr/bmse000055/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000055 1
10 standards/NADPH/nmr/bmse000055/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000055 1
11 standards/NADPH/nmr/bmse000055/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000055 1
12 standards/NADPH/nmr/bmse000055/1H_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1
12 standards/NADPH/nmr/bmse000055/spectra_png/1H_alt_pH/00.png "Spectral image" ? bmse000055 1
12 standards/NADPH/nmr/bmse000055/spectra_png/1H_alt_pH/01.png "Spectral image" ? bmse000055 1
12 standards/NADPH/nmr/bmse000055/spectra_png/1H_alt_pH/03.png "Spectral image" ? bmse000055 1
13 standards/NADPH/nmr/bmse000055/HH_TOCSY_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1
13 standards/NADPH/nmr/bmse000055/spectra_png/HH_TOCSY_alt_pH/00.png "Spectral image" ? bmse000055 1
13 standards/NADPH/nmr/bmse000055/spectra_png/HH_TOCSY_alt_pH/01.png "Spectral image" ? bmse000055 1
14 standards/NADPH/nmr/bmse000055/13C_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1
14 standards/NADPH/nmr/bmse000055/spectra_png/13C_alt_pH/00.png "Spectral image" ? bmse000055 1
14 standards/NADPH/nmr/bmse000055/spectra_png/13C_alt_pH/01.png "Spectral image" ? bmse000055 1
14 standards/NADPH/nmr/bmse000055/spectra_png/13C_alt_pH/02.png "Spectral image" ? bmse000055 1
15 standards/NADPH/nmr/bmse000055/DEPT_90_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1
15 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_90_alt_pH/00.png "Spectral image" ? bmse000055 1
15 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_90_alt_pH/01.png "Spectral image" ? bmse000055 1
16 standards/NADPH/nmr/bmse000055/DEPT_135_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1
16 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135_alt_pH/00.png "Spectral image" ? bmse000055 1
16 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135_alt_pH/01.png "Spectral image" ? bmse000055 1
16 standards/NADPH/nmr/bmse000055/spectra_png/DEPT_135_alt_pH/02.png "Spectral image" ? bmse000055 1
17 standards/NADPH/nmr/bmse000055/1H_13C_HSQC_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1
17 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HSQC_alt_pH/00.png "Spectral image" ? bmse000055 1
17 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HSQC_alt_pH/01.png "Spectral image" ? bmse000055 1
18 standards/NADPH/nmr/bmse000055/1H_13C_HMBC_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1
18 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC_alt_pH/00.png "Spectral image" ? bmse000055 1
18 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC_alt_pH/01.png "Spectral image" ? bmse000055 1
18 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC_alt_pH/02.png "Spectral image" ? bmse000055 1
18 standards/NADPH/nmr/bmse000055/spectra_png/1H_13C_HMBC_alt_pH/03.png "Spectral image" ? bmse000055 1
19 standards/NADPH/nmr/bmse000055/HH_COSY_alt_pH/* "Time-domain (raw spectral data)" ? bmse000055 1
19 standards/NADPH/nmr/bmse000055/spectra_png/HH_COSY_alt_pH/00.png "Spectral image" ? bmse000055 1
19 standards/NADPH/nmr/bmse000055/spectra_png/HH_COSY_alt_pH/01.png "Spectral image" ? bmse000055 1
stop_
save_
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 bmse000055
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details ?
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.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000055 1
C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000055 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# Index Value Definition #
# #
# 1 Unique (geminal atoms and geminal methyl #
# groups with identical chemical shifts #
# are assumed to be assigned to #
# stereospecific atoms) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 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) #
# 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 bmse000055
_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
_Assigned_chem_shift_list.Error_derivation_method ?
_Assigned_chem_shift_list.Details ?
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 "1D 1H, 0.5 mM" 1 $sample_1 bmse000055 1
2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000055 1
3 "1D 1H" 1 $sample_1 bmse000055 1
4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000055 1
5 "1D 13C" 1 $sample_1 bmse000055 1
6 "1D DEPT90" 1 $sample_1 bmse000055 1
7 "1D DEPT135" 1 $sample_1 bmse000055 1
8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000055 1
9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000055 1
10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000055 1
11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000055 1
12 "1D 1H" 1 $sample_1 bmse000055 1
13 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000055 1
14 "1D 13C" 1 $sample_1 bmse000055 1
15 "1D DEPT90" 1 $sample_1 bmse000055 1
16 "1D DEPT135" 1 $sample_1 bmse000055 1
17 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000055 1
18 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000055 1
19 "2D [1H,1H]-COSY" 1 $sample_1 bmse000055 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 ? ? bmse000055 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.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 H1 H 1 8.2 ? ? 1 ? ? ? H1 ? bmse000055 1
2 1 1 1 H2 H 1 8.47 ? ? 1 ? ? ? H2 ? bmse000055 1
3 1 1 1 H3 H 1 4.77 ? ? 4 ? ? ? H3 ? bmse000055 1
4 1 1 1 H4 H 1 5.96 ? ? 1 ? ? ? H4 ? bmse000055 1
5 1 1 1 H5 H 1 6.92 ? ? 1 ? ? ? H5 ? bmse000055 1
6 1 1 1 H6 H 1 2.75 ? ? 1 ? ? ? H6 ? bmse000055 1
7 1 1 1 H7 H 1 2.75 ? ? 1 ? ? ? H7 ? bmse000055 1
8 1 1 1 H8 H 1 4.6 ? ? 1 ? ? ? H8 ? bmse000055 1
9 1 1 1 H9 H 1 4.395 ? ? 4 ? ? ? H9 ? bmse000055 1
10 1 1 1 H9 H 1 4.193 ? ? 4 ? ? ? H9 ? bmse000055 1
11 1 1 1 H9 H 1 4.054 ? ? 4 ? ? ? H9 ? bmse000055 1
12 1 1 1 H10 H 1 4.96 ? ? 1 ? ? ? H10 ? bmse000055 1
13 1 1 1 H11 H 1 4.395 ? ? 4 ? ? ? H11 ? bmse000055 1
14 1 1 1 H11 H 1 4.193 ? ? 4 ? ? ? H11 ? bmse000055 1
15 1 1 1 H11 H 1 4.054 ? ? 4 ? ? ? H11 ? bmse000055 1
16 1 1 1 H12 H 1 4.395 ? ? 4 ? ? ? H12 ? bmse000055 1
17 1 1 1 H12 H 1 4.193 ? ? 4 ? ? ? H12 ? bmse000055 1
18 1 1 1 H12 H 1 4.054 ? ? 4 ? ? ? H12 ? bmse000055 1
19 1 1 1 H13 H 1 4.395 ? ? 4 ? ? ? H13 ? bmse000055 1
20 1 1 1 H13 H 1 4.193 ? ? 4 ? ? ? H13 ? bmse000055 1
21 1 1 1 H13 H 1 4.054 ? ? 4 ? ? ? H13 ? bmse000055 1
22 1 1 1 H14 H 1 6.2 ? ? 1 ? ? ? H14 ? bmse000055 1
23 1 1 1 H15 H 1 4.77 ? ? 4 ? ? ? H15 ? bmse000055 1
24 1 1 1 H16 H 1 4.295 ? ? 4 ? ? ? H16 ? bmse000055 1
25 1 1 1 H16 H 1 4.193 ? ? 4 ? ? ? H16 ? bmse000055 1
26 1 1 1 H16 H 1 4.054 ? ? 4 ? ? ? H16 ? bmse000055 1
27 1 1 1 H17 H 1 4.295 ? ? 4 ? ? ? H17 ? bmse000055 1
28 1 1 1 H17 H 1 4.193 ? ? 4 ? ? ? H17 ? bmse000055 1
29 1 1 1 H17 H 1 4.054 ? ? 4 ? ? ? H17 ? bmse000055 1
30 1 1 1 H18 H 1 4.295 ? ? 4 ? ? ? H18 ? bmse000055 1
31 1 1 1 H18 H 1 4.193 ? ? 4 ? ? ? H18 ? bmse000055 1
32 1 1 1 H18 H 1 4.054 ? ? 4 ? ? ? H18 ? bmse000055 1
33 1 1 1 H19 H 1 4.295 ? ? 4 ? ? ? H19 ? bmse000055 1
34 1 1 1 H19 H 1 4.193 ? ? 4 ? ? ? H19 ? bmse000055 1
35 1 1 1 H19 H 1 4.054 ? ? 4 ? ? ? H19 ? bmse000055 1
36 1 1 1 C27 C 13 155.4 ? ? 1 ? ? ? C27 ? bmse000055 1
37 1 1 1 C28 C 13 142.74 ? ? 1 ? ? ? C28 ? bmse000055 1
38 1 1 1 C29 C 13 121.39 ? ? 1 ? ? ? C29 ? bmse000055 1
39 1 1 1 C30 C 13 151.65 ? ? 1 ? ? ? C30 ? bmse000055 1
40 1 1 1 C31 C 13 158.23 ? ? 1 ? ? ? C31 ? bmse000055 1
41 1 1 1 C32 C 13 108.07 ? ? 1 ? ? ? C32 ? bmse000055 1
42 1 1 1 C33 C 13 126.49 ? ? 1 ? ? ? C33 ? bmse000055 1
43 1 1 1 C34 C 13 141.09 ? ? 1 ? ? ? C34 ? bmse000055 1
44 1 1 1 C35 C 13 102.6 ? ? 1 ? ? ? C35 ? bmse000055 1
45 1 1 1 C36 C 13 175.43 ? ? 1 ? ? ? C36 ? bmse000055 1
46 1 1 1 C37 C 13 24.67 ? ? 1 ? ? ? C37 ? bmse000055 1
47 1 1 1 C38 C 13 72.85 ? ? 1 ? ? ? C38 ? bmse000055 1
48 1 1 1 C39 C 13 85.658 ? ? 4 ? ? ? C39 ? bmse000055 1
49 1 1 1 C39 C 13 85.126 ? ? 4 ? ? ? C39 ? bmse000055 1
50 1 1 1 C39 C 13 73.52 ? ? 4 ? ? ? C39 ? bmse000055 1
51 1 1 1 C39 C 13 73.346 ? ? 4 ? ? ? C39 ? bmse000055 1
52 1 1 1 C40 C 13 79.26 ? ? 1 ? ? ? C40 ? bmse000055 1
53 1 1 1 C41 C 13 85.658 ? ? 4 ? ? ? C41 ? bmse000055 1
54 1 1 1 C41 C 13 85.126 ? ? 4 ? ? ? C41 ? bmse000055 1
55 1 1 1 C41 C 13 73.52 ? ? 4 ? ? ? C41 ? bmse000055 1
56 1 1 1 C41 C 13 73.346 ? ? 4 ? ? ? C41 ? bmse000055 1
57 1 1 1 C42 C 13 85.658 ? ? 4 ? ? ? C42 ? bmse000055 1
58 1 1 1 C42 C 13 85.126 ? ? 4 ? ? ? C42 ? bmse000055 1
59 1 1 1 C42 C 13 73.52 ? ? 4 ? ? ? C42 ? bmse000055 1
60 1 1 1 C42 C 13 73.346 ? ? 4 ? ? ? C42 ? bmse000055 1
61 1 1 1 C43 C 13 85.658 ? ? 4 ? ? ? C43 ? bmse000055 1
62 1 1 1 C43 C 13 85.126 ? ? 4 ? ? ? C43 ? bmse000055 1
63 1 1 1 C43 C 13 73.52 ? ? 4 ? ? ? C43 ? bmse000055 1
64 1 1 1 C43 C 13 73.346 ? ? 4 ? ? ? C43 ? bmse000055 1
65 1 1 1 C44 C 13 89.53 ? ? 1 ? ? ? C44 ? bmse000055 1
66 1 1 1 C45 C 13 97.74 ? ? 1 ? ? ? C45 ? bmse000055 1
67 1 1 1 C46 C 13 68.596 ? ? 4 ? ? ? C46 ? bmse000055 1
68 1 1 1 C46 C 13 68.05 ? ? 4 ? ? ? C46 ? bmse000055 1
69 1 1 1 C47 C 13 68.596 ? ? 4 ? ? ? C47 ? bmse000055 1
70 1 1 1 C47 C 13 68.05 ? ? 4 ? ? ? C47 ? bmse000055 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 3 bmse000055 1
1 23 bmse000055 1
2 9 bmse000055 1
2 13 bmse000055 1
2 16 bmse000055 1
2 19 bmse000055 1
3 10 bmse000055 1
3 14 bmse000055 1
3 17 bmse000055 1
3 20 bmse000055 1
3 25 bmse000055 1
3 28 bmse000055 1
3 31 bmse000055 1
3 34 bmse000055 1
4 11 bmse000055 1
4 15 bmse000055 1
4 18 bmse000055 1
4 21 bmse000055 1
4 26 bmse000055 1
4 29 bmse000055 1
4 32 bmse000055 1
4 35 bmse000055 1
5 24 bmse000055 1
5 27 bmse000055 1
5 30 bmse000055 1
5 33 bmse000055 1
6 48 bmse000055 1
6 53 bmse000055 1
6 57 bmse000055 1
6 61 bmse000055 1
7 49 bmse000055 1
7 54 bmse000055 1
7 58 bmse000055 1
7 62 bmse000055 1
8 50 bmse000055 1
8 55 bmse000055 1
8 59 bmse000055 1
8 63 bmse000055 1
9 51 bmse000055 1
9 56 bmse000055 1
9 60 bmse000055 1
9 64 bmse000055 1
10 67 bmse000055 1
10 69 bmse000055 1
11 68 bmse000055 1
11 70 bmse000055 1
stop_
save_
save_spectral_peak_1Hp5
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1Hp5
_Spectral_peak_list.Entry_ID bmse000055
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000055 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000055 1
2 ? ? bmse000055 1
3 ? ? bmse000055 1
4 ? ? bmse000055 1
5 ? ? bmse000055 1
6 ? ? bmse000055 1
7 ? ? bmse000055 1
8 ? ? bmse000055 1
9 ? ? bmse000055 1
10 ? ? bmse000055 1
11 ? ? bmse000055 1
12 ? ? bmse000055 1
13 ? ? bmse000055 1
14 ? ? bmse000055 1
15 ? ? bmse000055 1
16 ? ? bmse000055 1
17 ? ? bmse000055 1
18 ? ? bmse000055 1
19 ? ? bmse000055 1
20 ? ? bmse000055 1
21 ? ? bmse000055 1
22 ? ? bmse000055 1
23 ? ? bmse000055 1
24 ? ? bmse000055 1
25 ? ? bmse000055 1
26 ? ? bmse000055 1
27 ? ? bmse000055 1
28 ? ? bmse000055 1
29 ? ? bmse000055 1
30 ? ? bmse000055 1
31 ? ? bmse000055 1
32 ? ? bmse000055 1
33 ? ? bmse000055 1
34 ? ? bmse000055 1
35 ? ? bmse000055 1
36 ? ? bmse000055 1
37 ? ? bmse000055 1
38 ? ? bmse000055 1
39 ? ? bmse000055 1
40 ? ? bmse000055 1
41 ? ? bmse000055 1
42 ? ? bmse000055 1
43 ? ? bmse000055 1
44 ? ? bmse000055 1
45 ? ? bmse000055 1
46 ? ? bmse000055 1
47 ? ? bmse000055 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 3.93 ? Height bmse000055 1
2 0.90 ? Height bmse000055 1
3 2.85 ? Height bmse000055 1
4 2.25 ? Height bmse000055 1
5 1.80 ? Height bmse000055 1
6 1.82 ? Height bmse000055 1
7 0.94 ? Height bmse000055 1
8 0.97 ? Height bmse000055 1
9 0.35 ? Height bmse000055 1
10 0.56 ? Height bmse000055 1
11 0.40 ? Height bmse000055 1
12 0.48 ? Height bmse000055 1
13 0.53 ? Height bmse000055 1
14 0.60 ? Height bmse000055 1
15 0.26 ? Height bmse000055 1
16 0.29 ? Height bmse000055 1
17 0.98 ? Height bmse000055 1
18 1.65 ? Height bmse000055 1
19 0.91 ? Height bmse000055 1
20 0.99 ? Height bmse000055 1
21 0.64 ? Height bmse000055 1
22 0.62 ? Height bmse000055 1
23 0.90 ? Height bmse000055 1
24 0.88 ? Height bmse000055 1
25 0.31 ? Height bmse000055 1
26 1.12 ? Height bmse000055 1
27 1.12 ? Height bmse000055 1
28 1.77 ? Height bmse000055 1
29 1.92 ? Height bmse000055 1
30 1.59 ? Height bmse000055 1
31 1.00 ? Height bmse000055 1
32 1.27 ? Height bmse000055 1
33 0.89 ? Height bmse000055 1
34 1.33 ? Height bmse000055 1
35 2.20 ? Height bmse000055 1
36 0.27 ? Height bmse000055 1
37 0.59 ? Height bmse000055 1
38 0.60 ? Height bmse000055 1
39 0.59 ? Height bmse000055 1
40 1.01 ? Height bmse000055 1
41 0.84 ? Height bmse000055 1
42 0.87 ? Height bmse000055 1
43 0.54 ? Height bmse000055 1
44 0.48 ? Height bmse000055 1
45 0.60 ? Height bmse000055 1
46 1.09 ? Height bmse000055 1
47 0.61 ? Height bmse000055 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 8.4687 ? bmse000055 1
2 1 8.4444 ? bmse000055 1
3 1 8.2284 ? bmse000055 1
4 1 6.9176 ? bmse000055 1
5 1 6.2097 ? bmse000055 1
6 1 6.2004 ? bmse000055 1
7 1 5.9556 ? bmse000055 1
8 1 5.9395 ? bmse000055 1
9 1 4.9520 ? bmse000055 1
10 1 4.9424 ? bmse000055 1
11 1 4.9328 ? bmse000055 1
12 1 4.9281 ? bmse000055 1
13 1 4.7591 ? bmse000055 1
14 1 4.7434 ? bmse000055 1
15 1 4.6168 ? bmse000055 1
16 1 4.6043 ? bmse000055 1
17 1 4.5943 ? bmse000055 1
18 1 4.5843 ? bmse000055 1
19 1 4.5742 ? bmse000055 1
20 1 4.3753 ? bmse000055 1
21 1 4.3073 ? bmse000055 1
22 1 4.3037 ? bmse000055 1
23 1 4.2845 ? bmse000055 1
24 1 4.2802 ? bmse000055 1
25 1 4.2427 ? bmse000055 1
26 1 4.2208 ? bmse000055 1
27 1 4.2177 ? bmse000055 1
28 1 4.2099 ? bmse000055 1
29 1 4.2068 ? bmse000055 1
30 1 4.1721 ? bmse000055 1
31 1 4.1610 ? bmse000055 1
32 1 4.1572 ? bmse000055 1
33 1 4.1465 ? bmse000055 1
34 1 4.0540 ? bmse000055 1
35 1 4.0362 ? bmse000055 1
36 1 3.6658 ? bmse000055 1
37 1 3.6521 ? bmse000055 1
38 1 3.6379 ? bmse000055 1
39 1 2.8369 ? bmse000055 1
40 1 2.8005 ? bmse000055 1
41 1 2.7324 ? bmse000055 1
42 1 2.7255 ? bmse000055 1
43 1 2.6961 ? bmse000055 1
44 1 2.6891 ? bmse000055 1
45 1 1.1872 ? bmse000055 1
46 1 1.1732 ? bmse000055 1
47 1 1.1590 ? bmse000055 1
stop_
save_
save_spectral_peak_1H_2
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_2
_Spectral_peak_list.Entry_ID bmse000055
_Spectral_peak_list.ID 2
_Spectral_peak_list.Sample_ID 3
_Spectral_peak_list.Sample_label $sample_3
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 2
_Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000055 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000055 2
2 ? ? bmse000055 2
3 ? ? bmse000055 2
4 ? ? bmse000055 2
5 ? ? bmse000055 2
6 ? ? bmse000055 2
7 ? ? bmse000055 2
8 ? ? bmse000055 2
9 ? ? bmse000055 2
10 ? ? bmse000055 2
11 ? ? bmse000055 2
12 ? ? bmse000055 2
13 ? ? bmse000055 2
14 ? ? bmse000055 2
15 ? ? bmse000055 2
16 ? ? bmse000055 2
17 ? ? bmse000055 2
18 ? ? bmse000055 2
19 ? ? bmse000055 2
20 ? ? bmse000055 2
21 ? ? bmse000055 2
22 ? ? bmse000055 2
23 ? ? bmse000055 2
24 ? ? bmse000055 2
25 ? ? bmse000055 2
26 ? ? bmse000055 2
27 ? ? bmse000055 2
28 ? ? bmse000055 2
29 ? ? bmse000055 2
30 ? ? bmse000055 2
31 ? ? bmse000055 2
32 ? ? bmse000055 2
33 ? ? bmse000055 2
34 ? ? bmse000055 2
35 ? ? bmse000055 2
36 ? ? bmse000055 2
37 ? ? bmse000055 2
38 ? ? bmse000055 2
39 ? ? bmse000055 2
40 ? ? bmse000055 2
41 ? ? bmse000055 2
42 ? ? bmse000055 2
43 ? ? bmse000055 2
44 ? ? bmse000055 2
45 ? ? bmse000055 2
46 ? ? bmse000055 2
47 ? ? bmse000055 2
48 ? ? bmse000055 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 15.00 ? Height bmse000055 2
2 1.45 ? Height bmse000055 2
3 11.47 ? Height bmse000055 2
4 9.89 ? Height bmse000055 2
5 7.33 ? Height bmse000055 2
6 7.30 ? Height bmse000055 2
7 3.93 ? Height bmse000055 2
8 4.03 ? Height bmse000055 2
9 1.12 ? Height bmse000055 2
10 1.93 ? Height bmse000055 2
11 1.68 ? Height bmse000055 2
12 0.84 ? Height bmse000055 2
13 2.01 ? Height bmse000055 2
14 2.24 ? Height bmse000055 2
15 0.83 ? Height bmse000055 2
16 1.03 ? Height bmse000055 2
17 3.89 ? Height bmse000055 2
18 6.39 ? Height bmse000055 2
19 3.40 ? Height bmse000055 2
20 0.73 ? Height bmse000055 2
21 4.20 ? Height bmse000055 2
22 4.26 ? Height bmse000055 2
23 2.38 ? Height bmse000055 2
24 2.44 ? Height bmse000055 2
25 3.64 ? Height bmse000055 2
26 3.57 ? Height bmse000055 2
27 0.93 ? Height bmse000055 2
28 4.56 ? Height bmse000055 2
29 4.76 ? Height bmse000055 2
30 8.30 ? Height bmse000055 2
31 6.44 ? Height bmse000055 2
32 4.14 ? Height bmse000055 2
33 5.08 ? Height bmse000055 2
34 3.29 ? Height bmse000055 2
35 5.85 ? Height bmse000055 2
36 9.80 ? Height bmse000055 2
37 1.76 ? Height bmse000055 2
38 1.82 ? Height bmse000055 2
39 0.63 ? Height bmse000055 2
40 2.05 ? Height bmse000055 2
41 4.01 ? Height bmse000055 2
42 3.30 ? Height bmse000055 2
43 3.46 ? Height bmse000055 2
44 1.75 ? Height bmse000055 2
45 1.69 ? Height bmse000055 2
46 1.96 ? Height bmse000055 2
47 3.78 ? Height bmse000055 2
48 1.94 ? Height bmse000055 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 8.4689 ? bmse000055 2
2 1 8.4446 ? bmse000055 2
3 1 8.2283 ? bmse000055 2
4 1 6.9175 ? bmse000055 2
5 1 6.2095 ? bmse000055 2
6 1 6.2004 ? bmse000055 2
7 1 5.9556 ? bmse000055 2
8 1 5.9392 ? bmse000055 2
9 1 4.9519 ? bmse000055 2
10 1 4.9425 ? bmse000055 2
11 1 4.9288 ? bmse000055 2
12 1 4.9189 ? bmse000055 2
13 1 4.7590 ? bmse000055 2
14 1 4.7438 ? bmse000055 2
15 1 4.6158 ? bmse000055 2
16 1 4.6046 ? bmse000055 2
17 1 4.5944 ? bmse000055 2
18 1 4.5844 ? bmse000055 2
19 1 4.5743 ? bmse000055 2
20 1 4.3999 ? bmse000055 2
21 1 4.3807 ? bmse000055 2
22 1 4.3755 ? bmse000055 2
23 1 4.3075 ? bmse000055 2
24 1 4.3036 ? bmse000055 2
25 1 4.2842 ? bmse000055 2
26 1 4.2801 ? bmse000055 2
27 1 4.2432 ? bmse000055 2
28 1 4.2206 ? bmse000055 2
29 1 4.2178 ? bmse000055 2
30 1 4.2070 ? bmse000055 2
31 1 4.1722 ? bmse000055 2
32 1 4.1608 ? bmse000055 2
33 1 4.1573 ? bmse000055 2
34 1 4.1463 ? bmse000055 2
35 1 4.0544 ? bmse000055 2
36 1 4.0362 ? bmse000055 2
37 1 3.6520 ? bmse000055 2
38 1 3.6378 ? bmse000055 2
39 1 3.6237 ? bmse000055 2
40 1 2.8367 ? bmse000055 2
41 1 2.8007 ? bmse000055 2
42 1 2.7321 ? bmse000055 2
43 1 2.7259 ? bmse000055 2
44 1 2.6963 ? bmse000055 2
45 1 2.6890 ? bmse000055 2
46 1 1.1875 ? bmse000055 2
47 1 1.1732 ? bmse000055 2
48 1 1.1590 ? bmse000055 2
stop_
save_
save_spectral_peak_1H
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H
_Spectral_peak_list.Entry_ID bmse000055
_Spectral_peak_list.ID 3
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000055 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 3
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000055 3
2 ? ? bmse000055 3
3 ? ? bmse000055 3
4 ? ? bmse000055 3
5 ? ? bmse000055 3
6 ? ? bmse000055 3
7 ? ? bmse000055 3
8 ? ? bmse000055 3
9 ? ? bmse000055 3
10 ? ? bmse000055 3
11 ? ? bmse000055 3
12 ? ? bmse000055 3
13 ? ? bmse000055 3
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Intensity_val_err
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 0.5 integration bmse000055 3
2 1 0.5 integration bmse000055 3
3 1 0.5 integration bmse000055 3
4 1 0.5 integration bmse000055 3
5 1 0.5 integration bmse000055 3
6 0.5 ? integration bmse000055 3
7 0.3 ? integration bmse000055 3
8 1 0.5 integration bmse000055 3
9 1 0.5 integration bmse000055 3
10 1 0.5 integration bmse000055 3
11 3.5 ? integration bmse000055 3
12 3 0.5 integration bmse000055 3
13 2 0.5 integration bmse000055 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 8.47 ? ? ? s bmse000055 3
2 1 8.2 ? ? ? s bmse000055 3
3 1 6.92 ? ? ? s bmse000055 3
4 1 6.2 ? ? ? d bmse000055 3
5 1 5.96 ? ? ? d bmse000055 3
6 1 4.96 ? ? ? m bmse000055 3
7 1 4.77 ? ? ? m bmse000055 3
8 1 4.6 ? ? ? m bmse000055 3
9 1 4.4 ? ? ? m bmse000055 3
10 1 4.3 ? ? ? m bmse000055 3
11 1 4.19 ? ? ? m bmse000055 3
12 1 4.05 ? ? ? m bmse000055 3
13 1 2.75 ? ? ? m bmse000055 3
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 8.47 ? ? ? 1 1 1 1 H2 ? bmse000055 3
2 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 3
3 1 ? ? 6.92 ? ? ? 1 1 1 1 H5 ? bmse000055 3
4 1 ? ? 6.2 ? ? ? 1 1 1 1 H14 ? bmse000055 3
5 1 ? ? 5.96 ? ? ? 1 1 1 1 H4 ? bmse000055 3
6 1 ? ? 4.96 ? ? ? 1 1 1 1 H10 ? bmse000055 3
7 1 ? ? 4.77 ? ? ? 1 1 1 1 H15 ? bmse000055 3
7 1 ? ? 4.77 ? ? ? 1 1 1 1 H3 ? bmse000055 3
8 1 ? ? 4.6 ? ? ? 1 1 1 1 H8 ? bmse000055 3
9 1 ? ? 4.4 ? ? ? 1 1 1 1 H11 ? bmse000055 3
9 1 ? ? 4.4 ? ? ? 1 1 1 1 H12 ? bmse000055 3
9 1 ? ? 4.4 ? ? ? 1 1 1 1 H13 ? bmse000055 3
9 1 ? ? 4.4 ? ? ? 1 1 1 1 H9 ? bmse000055 3
10 1 ? ? 4.3 ? ? ? 1 1 1 1 H16 ? bmse000055 3
10 1 ? ? 4.3 ? ? ? 1 1 1 1 H17 ? bmse000055 3
10 1 ? ? 4.3 ? ? ? 1 1 1 1 H18 ? bmse000055 3
10 1 ? ? 4.3 ? ? ? 1 1 1 1 H19 ? bmse000055 3
11 1 ? ? 4.19 ? ? ? 1 1 1 1 H11 ? bmse000055 3
11 1 ? ? 4.19 ? ? ? 1 1 1 1 H12 ? bmse000055 3
11 1 ? ? 4.19 ? ? ? 1 1 1 1 H13 ? bmse000055 3
11 1 ? ? 4.19 ? ? ? 1 1 1 1 H16 ? bmse000055 3
11 1 ? ? 4.19 ? ? ? 1 1 1 1 H17 ? bmse000055 3
11 1 ? ? 4.19 ? ? ? 1 1 1 1 H18 ? bmse000055 3
11 1 ? ? 4.19 ? ? ? 1 1 1 1 H19 ? bmse000055 3
11 1 ? ? 4.19 ? ? ? 1 1 1 1 H9 ? bmse000055 3
12 1 ? ? 4.05 ? ? ? 1 1 1 1 H11 ? bmse000055 3
12 1 ? ? 4.05 ? ? ? 1 1 1 1 H12 ? bmse000055 3
12 1 ? ? 4.05 ? ? ? 1 1 1 1 H13 ? bmse000055 3
12 1 ? ? 4.05 ? ? ? 1 1 1 1 H16 ? bmse000055 3
12 1 ? ? 4.05 ? ? ? 1 1 1 1 H17 ? bmse000055 3
12 1 ? ? 4.05 ? ? ? 1 1 1 1 H18 ? bmse000055 3
12 1 ? ? 4.05 ? ? ? 1 1 1 1 H19 ? bmse000055 3
12 1 ? ? 4.05 ? ? ? 1 1 1 1 H9 ? bmse000055 3
13 1 ? ? 2.75 ? ? ? 1 1 1 1 H6 ? bmse000055 3
13 1 ? ? 2.75 ? ? ? 1 1 1 1 H7 ? bmse000055 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000055 3
2 ? ? bmse000055 3
3 ? ? bmse000055 3
4 ? ? bmse000055 3
5 ? ? bmse000055 3
6 ? ? bmse000055 3
7 ? ? bmse000055 3
8 ? ? bmse000055 3
9 ? ? bmse000055 3
10 ? ? bmse000055 3
11 ? ? bmse000055 3
12 ? ? bmse000055 3
13 ? ? bmse000055 3
14 ? ? bmse000055 3
15 ? ? bmse000055 3
16 ? ? bmse000055 3
17 ? ? bmse000055 3
18 ? ? bmse000055 3
19 ? ? bmse000055 3
20 ? ? bmse000055 3
21 ? ? bmse000055 3
22 ? ? bmse000055 3
23 ? ? bmse000055 3
24 ? ? bmse000055 3
25 ? ? bmse000055 3
26 ? ? bmse000055 3
27 ? ? bmse000055 3
28 ? ? bmse000055 3
29 ? ? bmse000055 3
30 ? ? bmse000055 3
31 ? ? bmse000055 3
32 ? ? bmse000055 3
33 ? ? bmse000055 3
34 ? ? bmse000055 3
35 ? ? bmse000055 3
36 ? ? bmse000055 3
37 ? ? bmse000055 3
38 ? ? bmse000055 3
39 ? ? bmse000055 3
40 ? ? bmse000055 3
41 ? ? bmse000055 3
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 66580284 ? Height bmse000055 3
2 56239868 ? Height bmse000055 3
3 53572592 ? Height bmse000055 3
4 38124436 ? Height bmse000055 3
5 36999732 ? Height bmse000055 3
6 21999436 ? Height bmse000055 3
7 23220888 ? Height bmse000055 3
8 5352126 ? Height bmse000055 3
9 9289655 ? Height bmse000055 3
10 8381622 ? Height bmse000055 3
11 3506570 ? Height bmse000055 3
12 10078691 ? Height bmse000055 3
13 9987116 ? Height bmse000055 3
14 18864430 ? Height bmse000055 3
15 31432298 ? Height bmse000055 3
16 16522323 ? Height bmse000055 3
17 27679880 ? Height bmse000055 3
18 27613014 ? Height bmse000055 3
19 14398716 ? Height bmse000055 3
20 22316590 ? Height bmse000055 3
21 36707324 ? Height bmse000055 3
22 54781856 ? Height bmse000055 3
23 17768706 ? Height bmse000055 3
24 31500156 ? Height bmse000055 3
25 28243770 ? Height bmse000055 3
26 17240482 ? Height bmse000055 3
27 35391284 ? Height bmse000055 3
28 58878708 ? Height bmse000055 3
29 1788550 ? Height bmse000055 3
30 6721452 ? Height bmse000055 3
31 6990754 ? Height bmse000055 3
32 1884180 ? Height bmse000055 3
33 10671858 ? Height bmse000055 3
34 23628626 ? Height bmse000055 3
35 19544898 ? Height bmse000055 3
36 20903614 ? Height bmse000055 3
37 9394493 ? Height bmse000055 3
38 8971507 ? Height bmse000055 3
39 7429835 ? Height bmse000055 3
40 15349043 ? Height bmse000055 3
41 7604031 ? Height bmse000055 3
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 8.472 ? bmse000055 3
2 1 8.202 ? bmse000055 3
3 1 6.921 ? bmse000055 3
4 1 6.208 ? bmse000055 3
5 1 6.198 ? bmse000055 3
6 1 5.966 ? bmse000055 3
7 1 5.949 ? bmse000055 3
8 1 4.967 ? bmse000055 3
9 1 4.957 ? bmse000055 3
10 1 4.945 ? bmse000055 3
11 1 4.935 ? bmse000055 3
12 1 4.774 ? bmse000055 3
13 1 4.760 ? bmse000055 3
14 1 4.609 ? bmse000055 3
15 1 4.600 ? bmse000055 3
16 1 4.590 ? bmse000055 3
17 1 4.396 ? bmse000055 3
18 1 4.393 ? bmse000055 3
19 1 4.311 ? bmse000055 3
20 1 4.288 ? bmse000055 3
21 1 4.223 ? bmse000055 3
22 1 4.214 ? bmse000055 3
23 1 4.191 ? bmse000055 3
24 1 4.180 ? bmse000055 3
25 1 4.166 ? bmse000055 3
26 1 4.155 ? bmse000055 3
27 1 4.062 ? bmse000055 3
28 1 4.043 ? bmse000055 3
29 1 3.669 ? bmse000055 3
30 1 3.655 ? bmse000055 3
31 1 3.640 ? bmse000055 3
32 1 3.626 ? bmse000055 3
33 1 2.828 ? bmse000055 3
34 1 2.792 ? bmse000055 3
35 1 2.736 ? bmse000055 3
36 1 2.730 ? bmse000055 3
37 1 2.699 ? bmse000055 3
38 1 2.693 ? bmse000055 3
39 1 1.190 ? bmse000055 3
40 1 1.176 ? bmse000055 3
41 1 1.162 ? bmse000055 3
stop_
save_
save_spectral_peak_13C
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_13C
_Spectral_peak_list.Entry_ID bmse000055
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000055 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 4
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000055 4
2 ? ? bmse000055 4
3 ? ? bmse000055 4
4 ? ? bmse000055 4
5 ? ? bmse000055 4
6 ? ? bmse000055 4
7 ? ? bmse000055 4
8 ? ? bmse000055 4
9 ? ? bmse000055 4
10 ? ? bmse000055 4
11 ? ? bmse000055 4
12 ? ? bmse000055 4
13 ? ? bmse000055 4
14 ? ? bmse000055 4
15 ? ? bmse000055 4
16 ? ? bmse000055 4
17 ? ? bmse000055 4
18 ? ? bmse000055 4
19 ? ? bmse000055 4
20 ? ? bmse000055 4
21 ? ? bmse000055 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 175.43 ? ? ? ? bmse000055 4
2 1 158.23 ? ? ? ? bmse000055 4
3 1 155.4 ? ? ? ? bmse000055 4
4 1 151.65 ? ? ? ? bmse000055 4
5 1 142.74 ? ? ? ? bmse000055 4
6 1 141.09 ? ? ? ? bmse000055 4
7 1 126.49 ? ? ? ? bmse000055 4
8 1 121.39 ? ? ? ? bmse000055 4
9 1 108.07 ? ? ? ? bmse000055 4
10 1 102.6 ? ? ? ? bmse000055 4
11 1 97.74 ? ? ? ? bmse000055 4
12 1 89.53 ? ? ? d bmse000055 4
13 1 85.66 ? ? ? t bmse000055 4
14 1 85.13 ? ? ? t bmse000055 4
15 1 79.26 ? ? ? d bmse000055 4
16 1 73.52 ? ? ? ? bmse000055 4
17 1 73.35 ? ? ? ? bmse000055 4
18 1 72.85 ? ? ? ? bmse000055 4
19 1 68.6 ? ? ? ? bmse000055 4
20 1 68.05 ? ? ? ? bmse000055 4
21 1 24.67 ? ? ? ? bmse000055 4
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 175.43 ? ? ? 1 1 1 1 C36 ? bmse000055 4
2 1 ? ? 158.23 ? ? ? 1 1 1 1 C31 ? bmse000055 4
3 1 ? ? 155.4 ? ? ? 1 1 1 1 C27 ? bmse000055 4
4 1 ? ? 151.65 ? ? ? 1 1 1 1 C30 ? bmse000055 4
5 1 ? ? 142.74 ? ? ? 1 1 1 1 C28 ? bmse000055 4
6 1 ? ? 141.09 ? ? ? 1 1 1 1 C34 ? bmse000055 4
7 1 ? ? 126.49 ? ? ? 1 1 1 1 C33 ? bmse000055 4
8 1 ? ? 121.39 ? ? ? 1 1 1 1 C29 ? bmse000055 4
9 1 ? ? 108.07 ? ? ? 1 1 1 1 C32 ? bmse000055 4
10 1 ? ? 102.6 ? ? ? 1 1 1 1 C35 ? bmse000055 4
11 1 ? ? 97.74 ? ? ? 1 1 1 1 C45 ? bmse000055 4
12 1 ? ? 89.53 ? ? ? 1 1 1 1 C44 ? bmse000055 4
13 1 ? ? 85.66 ? ? ? 1 1 1 1 C39 ? bmse000055 4
13 1 ? ? 85.66 ? ? ? 1 1 1 1 C41 ? bmse000055 4
13 1 ? ? 85.66 ? ? ? 1 1 1 1 C42 ? bmse000055 4
13 1 ? ? 85.66 ? ? ? 1 1 1 1 C43 ? bmse000055 4
14 1 ? ? 85.13 ? ? ? 1 1 1 1 C39 ? bmse000055 4
14 1 ? ? 85.13 ? ? ? 1 1 1 1 C41 ? bmse000055 4
14 1 ? ? 85.13 ? ? ? 1 1 1 1 C42 ? bmse000055 4
14 1 ? ? 85.13 ? ? ? 1 1 1 1 C43 ? bmse000055 4
15 1 ? ? 79.26 ? ? ? 1 1 1 1 C40 ? bmse000055 4
16 1 ? ? 73.52 ? ? ? 1 1 1 1 C39 ? bmse000055 4
16 1 ? ? 73.52 ? ? ? 1 1 1 1 C41 ? bmse000055 4
16 1 ? ? 73.52 ? ? ? 1 1 1 1 C42 ? bmse000055 4
16 1 ? ? 73.52 ? ? ? 1 1 1 1 C43 ? bmse000055 4
17 1 ? ? 73.35 ? ? ? 1 1 1 1 C39 ? bmse000055 4
17 1 ? ? 73.35 ? ? ? 1 1 1 1 C41 ? bmse000055 4
17 1 ? ? 73.35 ? ? ? 1 1 1 1 C42 ? bmse000055 4
17 1 ? ? 73.35 ? ? ? 1 1 1 1 C43 ? bmse000055 4
18 1 ? ? 72.85 ? ? ? 1 1 1 1 C38 ? bmse000055 4
19 1 ? ? 68.6 ? ? ? 1 1 1 1 C46 ? bmse000055 4
19 1 ? ? 68.6 ? ? ? 1 1 1 1 C47 ? bmse000055 4
20 1 ? ? 68.05 ? ? ? 1 1 1 1 C46 ? bmse000055 4
20 1 ? ? 68.05 ? ? ? 1 1 1 1 C47 ? bmse000055 4
21 1 ? ? 24.67 ? ? ? 1 1 1 1 C37 ? bmse000055 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 ? ? bmse000055 4
2 ? ? bmse000055 4
3 ? ? bmse000055 4
4 ? ? bmse000055 4
5 ? ? bmse000055 4
6 ? ? bmse000055 4
7 ? ? bmse000055 4
8 ? ? bmse000055 4
9 ? ? bmse000055 4
10 ? ? bmse000055 4
11 ? ? bmse000055 4
12 ? ? bmse000055 4
13 ? ? bmse000055 4
14 ? ? bmse000055 4
15 ? ? bmse000055 4
16 ? ? bmse000055 4
17 ? ? bmse000055 4
18 ? ? bmse000055 4
19 ? ? bmse000055 4
20 ? ? bmse000055 4
21 ? ? bmse000055 4
22 ? ? bmse000055 4
23 ? ? bmse000055 4
24 ? ? bmse000055 4
25 ? ? bmse000055 4
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 35971844 ? Height bmse000055 4
2 41347560 ? Height bmse000055 4
3 50484684 ? Height bmse000055 4
4 32854530 ? Height bmse000055 4
5 36648264 ? Height bmse000055 4
6 54825924 ? Height bmse000055 4
7 45936164 ? Height bmse000055 4
8 34742012 ? Height bmse000055 4
9 56335788 ? Height bmse000055 4
10 56841672 ? Height bmse000055 4
11 68384600 ? Height bmse000055 4
12 26027690 ? Height bmse000055 4
13 27264086 ? Height bmse000055 4
14 18807388 ? Height bmse000055 4
15 25572886 ? Height bmse000055 4
16 23110776 ? Height bmse000055 4
17 32160370 ? Height bmse000055 4
18 31725704 ? Height bmse000055 4
19 62485464 ? Height bmse000055 4
20 56910480 ? Height bmse000055 4
21 46162384 ? Height bmse000055 4
22 26208480 ? Height bmse000055 4
23 26106950 ? Height bmse000055 4
24 43186928 ? Height bmse000055 4
25 30309900 ? Height bmse000055 4
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 175.446 ? bmse000055 4
2 1 158.245 ? bmse000055 4
3 1 155.424 ? bmse000055 4
4 1 151.666 ? bmse000055 4
5 1 142.765 ? bmse000055 4
6 1 141.113 ? bmse000055 4
7 1 126.508 ? bmse000055 4
8 1 121.411 ? bmse000055 4
9 1 108.086 ? bmse000055 4
10 1 102.615 ? bmse000055 4
11 1 97.758 ? bmse000055 4
12 1 89.574 ? bmse000055 4
13 1 89.509 ? bmse000055 4
14 1 85.710 ? bmse000055 4
15 1 85.674 ? bmse000055 4
16 1 85.145 ? bmse000055 4
17 1 79.294 ? bmse000055 4
18 1 79.256 ? bmse000055 4
19 1 73.538 ? bmse000055 4
20 1 73.364 ? bmse000055 4
21 1 72.858 ? bmse000055 4
22 1 68.612 ? bmse000055 4
23 1 68.067 ? bmse000055 4
24 1 24.678 ? bmse000055 4
25 1 19.572 ? bmse000055 4
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 bmse000055
_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 '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000055 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 5
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000055 5
2 ? ? bmse000055 5
3 ? ? bmse000055 5
4 ? ? bmse000055 5
5 ? ? bmse000055 5
6 ? ? bmse000055 5
7 ? ? bmse000055 5
8 ? ? bmse000055 5
9 ? ? bmse000055 5
10 ? ? bmse000055 5
11 ? ? bmse000055 5
12 ? ? bmse000055 5
13 ? ? bmse000055 5
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 155.4 ? ? ? ? bmse000055 5
2 1 142.74 ? ? ? ? bmse000055 5
3 1 141.09 ? ? ? ? bmse000055 5
4 1 126.48 ? ? ? ? bmse000055 5
5 1 108.07 ? ? ? ? bmse000055 5
6 1 97.74 ? ? ? ? bmse000055 5
7 1 89.53 ? ? ? d bmse000055 5
8 1 85.66 ? ? ? ? bmse000055 5
9 1 85.13 ? ? ? ? bmse000055 5
10 1 79.26 ? ? ? d bmse000055 5
11 1 73.52 ? ? ? ? bmse000055 5
12 1 73.35 ? ? ? ? bmse000055 5
13 1 72.85 ? ? ? ? bmse000055 5
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 155.4 ? ? ? 1 1 1 1 C27 ? bmse000055 5
2 1 ? ? 142.74 ? ? ? 1 1 1 1 C28 ? bmse000055 5
3 1 ? ? 141.09 ? ? ? 1 1 1 1 C34 ? bmse000055 5
4 1 ? ? 126.48 ? ? ? 1 1 1 1 C33 ? bmse000055 5
5 1 ? ? 108.07 ? ? ? 1 1 1 1 C32 ? bmse000055 5
6 1 ? ? 97.74 ? ? ? 1 1 1 1 C45 ? bmse000055 5
7 1 ? ? 89.53 ? ? ? 1 1 1 1 C44 ? bmse000055 5
8 1 ? ? 85.66 ? ? ? 1 1 1 1 C39 ? bmse000055 5
8 1 ? ? 85.66 ? ? ? 1 1 1 1 C41 ? bmse000055 5
8 1 ? ? 85.66 ? ? ? 1 1 1 1 C42 ? bmse000055 5
8 1 ? ? 85.66 ? ? ? 1 1 1 1 C43 ? bmse000055 5
9 1 ? ? 85.13 ? ? ? 1 1 1 1 C39 ? bmse000055 5
9 1 ? ? 85.13 ? ? ? 1 1 1 1 C41 ? bmse000055 5
9 1 ? ? 85.13 ? ? ? 1 1 1 1 C42 ? bmse000055 5
9 1 ? ? 85.13 ? ? ? 1 1 1 1 C43 ? bmse000055 5
10 1 ? ? 79.26 ? ? ? 1 1 1 1 C40 ? bmse000055 5
11 1 ? ? 73.52 ? ? ? 1 1 1 1 C39 ? bmse000055 5
11 1 ? ? 73.52 ? ? ? 1 1 1 1 C41 ? bmse000055 5
11 1 ? ? 73.52 ? ? ? 1 1 1 1 C42 ? bmse000055 5
11 1 ? ? 73.52 ? ? ? 1 1 1 1 C43 ? bmse000055 5
12 1 ? ? 73.35 ? ? ? 1 1 1 1 C39 ? bmse000055 5
12 1 ? ? 73.35 ? ? ? 1 1 1 1 C41 ? bmse000055 5
12 1 ? ? 73.35 ? ? ? 1 1 1 1 C42 ? bmse000055 5
12 1 ? ? 73.35 ? ? ? 1 1 1 1 C43 ? bmse000055 5
13 1 ? ? 72.85 ? ? ? 1 1 1 1 C38 ? bmse000055 5
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 bmse000055
_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 7
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000055 6
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 6
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000055 6
2 ? ? bmse000055 6
3 ? ? bmse000055 6
4 ? ? bmse000055 6
5 ? ? bmse000055 6
6 ? ? bmse000055 6
7 ? ? bmse000055 6
8 ? ? bmse000055 6
9 ? ? bmse000055 6
10 ? ? bmse000055 6
11 ? ? bmse000055 6
12 ? ? bmse000055 6
13 ? ? bmse000055 6
14 ? ? bmse000055 6
15 ? ? bmse000055 6
16 ? ? bmse000055 6
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 155.4 ? positive ? ? bmse000055 6
2 1 142.74 ? positive ? ? bmse000055 6
3 1 141.09 ? positive ? ? bmse000055 6
4 1 126.48 ? positive ? ? bmse000055 6
5 1 108.06 ? positive ? ? bmse000055 6
6 1 97.73 ? positive ? ? bmse000055 6
7 1 89.52 ? positive ? d bmse000055 6
8 1 85.65 ? positive ? t bmse000055 6
9 1 85.12 ? positive ? t bmse000055 6
10 1 79.25 ? positive ? d bmse000055 6
11 1 73.51 ? positive ? ? bmse000055 6
12 1 73.34 ? positive ? ? bmse000055 6
13 1 72.84 ? positive ? ? bmse000055 6
14 1 68.59 ? negative ? ? bmse000055 6
15 1 68.04 ? negative ? ? bmse000055 6
16 1 24.66 ? negative ? ? bmse000055 6
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 155.4 ? ? ? 1 1 1 1 C27 ? bmse000055 6
2 1 ? ? 142.74 ? ? ? 1 1 1 1 C28 ? bmse000055 6
3 1 ? ? 141.09 ? ? ? 1 1 1 1 C34 ? bmse000055 6
4 1 ? ? 126.48 ? ? ? 1 1 1 1 C33 ? bmse000055 6
5 1 ? ? 108.06 ? ? ? 1 1 1 1 C32 ? bmse000055 6
6 1 ? ? 97.73 ? ? ? 1 1 1 1 C45 ? bmse000055 6
7 1 ? ? 89.52 ? ? ? 1 1 1 1 C44 ? bmse000055 6
8 1 ? ? 85.65 ? ? ? 1 1 1 1 C39 ? bmse000055 6
8 1 ? ? 85.65 ? ? ? 1 1 1 1 C41 ? bmse000055 6
8 1 ? ? 85.65 ? ? ? 1 1 1 1 C42 ? bmse000055 6
8 1 ? ? 85.65 ? ? ? 1 1 1 1 C43 ? bmse000055 6
9 1 ? ? 85.12 ? ? ? 1 1 1 1 C39 ? bmse000055 6
9 1 ? ? 85.12 ? ? ? 1 1 1 1 C41 ? bmse000055 6
9 1 ? ? 85.12 ? ? ? 1 1 1 1 C42 ? bmse000055 6
9 1 ? ? 85.12 ? ? ? 1 1 1 1 C43 ? bmse000055 6
10 1 ? ? 79.25 ? ? ? 1 1 1 1 C40 ? bmse000055 6
11 1 ? ? 73.51 ? ? ? 1 1 1 1 C39 ? bmse000055 6
11 1 ? ? 73.51 ? ? ? 1 1 1 1 C41 ? bmse000055 6
11 1 ? ? 73.51 ? ? ? 1 1 1 1 C42 ? bmse000055 6
11 1 ? ? 73.51 ? ? ? 1 1 1 1 C43 ? bmse000055 6
12 1 ? ? 73.34 ? ? ? 1 1 1 1 C39 ? bmse000055 6
12 1 ? ? 73.34 ? ? ? 1 1 1 1 C41 ? bmse000055 6
12 1 ? ? 73.34 ? ? ? 1 1 1 1 C42 ? bmse000055 6
12 1 ? ? 73.34 ? ? ? 1 1 1 1 C43 ? bmse000055 6
13 1 ? ? 72.84 ? ? ? 1 1 1 1 C38 ? bmse000055 6
14 1 ? ? 68.59 ? ? ? 1 1 1 1 C46 ? bmse000055 6
14 1 ? ? 68.59 ? ? ? 1 1 1 1 C47 ? bmse000055 6
15 1 ? ? 68.04 ? ? ? 1 1 1 1 C46 ? bmse000055 6
15 1 ? ? 68.04 ? ? ? 1 1 1 1 C47 ? bmse000055 6
16 1 ? ? 24.66 ? ? ? 1 1 1 1 C37 ? bmse000055 6
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 bmse000055
_Spectral_peak_list.ID 7
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 8
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000055 7
2 C 13 "Full C" ? 18854.521209369 ? ? bmse000055 7
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 7
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000055 7
2 ? ? bmse000055 7
3 ? ? bmse000055 7
4 ? ? bmse000055 7
5 ? ? bmse000055 7
6 ? ? bmse000055 7
7 ? ? bmse000055 7
8 ? ? bmse000055 7
9 ? ? bmse000055 7
10 ? ? bmse000055 7
11 ? ? bmse000055 7
12 ? ? bmse000055 7
13 ? ? bmse000055 7
14 ? ? bmse000055 7
15 ? ? bmse000055 7
16 ? ? bmse000055 7
17 ? ? bmse000055 7
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 8.2 ? ? ? 1JCH bmse000055 7
1 2 155.4 ? ? ? 1JCH bmse000055 7
2 1 8.47 ? ? ? 1JCH bmse000055 7
2 2 142.75 ? ? ? 1JCH bmse000055 7
3 1 6.92 ? ? ? 1JCH bmse000055 7
3 2 141.1 ? ? ? 1JCH bmse000055 7
4 1 5.96 ? ? ? 1JCH bmse000055 7
4 2 126.49 ? ? ? 1JCH bmse000055 7
5 1 4.79 ? ? ? 1JCH bmse000055 7
5 2 108.06 ? ? ? 1JCH bmse000055 7
6 1 4.77 ? ? ? 1JCH bmse000055 7
6 2 97.76 ? ? ? 1JCH bmse000055 7
7 1 6.2 ? ? ? 1JCH bmse000055 7
7 2 89.55 ? ? ? 1JCH bmse000055 7
8 1 4.4 ? ? ? 1JCH bmse000055 7
8 2 85.72 ? ? ? 1JCH bmse000055 7
9 1 4.07 ? ? ? 1JCH bmse000055 7
9 2 85.18 ? ? ? 1JCH bmse000055 7
10 1 4.96 ? ? ? 1JCH bmse000055 7
10 2 79.27 ? ? ? 1JCH bmse000055 7
11 1 4.17 ? ? ? 1JCH bmse000055 7
11 2 73.54 ? ? ? 1JCH bmse000055 7
12 1 4.22 ? ? ? 1JCH bmse000055 7
12 2 73.37 ? ? ? 1JCH bmse000055 7
13 1 4.61 ? ? ? 1JCH bmse000055 7
13 2 72.89 ? ? ? 1JCH bmse000055 7
14 1 4.04 ? ? ? 1JCH bmse000055 7
14 2 68.62 ? ? ? 1JCH bmse000055 7
15 1 4.21 ? ? ? 1JCH bmse000055 7
15 2 68.07 ? ? ? 1JCH bmse000055 7
16 1 4.29 ? ? ? 1JCH bmse000055 7
16 2 68.04 ? ? ? 1JCH bmse000055 7
17 1 2.76 ? ? ? 1JCH bmse000055 7
17 2 24.7 ? ? ? 1JCH bmse000055 7
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 7
1 2 ? ? 155.4 ? ? ? 1 1 1 1 C27 ? bmse000055 7
2 1 ? ? 8.47 ? ? ? 1 1 1 1 H2 ? bmse000055 7
2 2 ? ? 142.75 ? ? ? 1 1 1 1 C28 ? bmse000055 7
3 1 ? ? 6.92 ? ? ? 1 1 1 1 H5 ? bmse000055 7
3 2 ? ? 141.1 ? ? ? 1 1 1 1 C34 ? bmse000055 7
4 1 ? ? 5.96 ? ? ? 1 1 1 1 H4 ? bmse000055 7
4 2 ? ? 126.49 ? ? ? 1 1 1 1 C33 ? bmse000055 7
5 1 ? ? 4.79 ? ? ? 1 1 1 1 H3 ? bmse000055 7
5 2 ? ? 108.06 ? ? ? 1 1 1 1 C32 ? bmse000055 7
6 1 ? ? 4.77 ? ? ? 1 1 1 1 H15 ? bmse000055 7
6 2 ? ? 97.76 ? ? ? 1 1 1 1 C45 ? bmse000055 7
7 1 ? ? 6.2 ? ? ? 1 1 1 1 H14 ? bmse000055 7
7 2 ? ? 89.55 ? ? ? 1 1 1 1 C44 ? bmse000055 7
8 1 ? ? 4.4 ? ? ? 1 1 1 1 H11 ? bmse000055 7
8 1 ? ? 4.4 ? ? ? 1 1 1 1 H12 ? bmse000055 7
8 1 ? ? 4.4 ? ? ? 1 1 1 1 H13 ? bmse000055 7
8 1 ? ? 4.4 ? ? ? 1 1 1 1 H9 ? bmse000055 7
8 2 ? ? 85.72 ? ? ? 1 1 1 1 C39 ? bmse000055 7
8 2 ? ? 85.72 ? ? ? 1 1 1 1 C41 ? bmse000055 7
8 2 ? ? 85.72 ? ? ? 1 1 1 1 C42 ? bmse000055 7
8 2 ? ? 85.72 ? ? ? 1 1 1 1 C43 ? bmse000055 7
9 1 ? ? 4.07 ? ? ? 1 1 1 1 H11 ? bmse000055 7
9 1 ? ? 4.07 ? ? ? 1 1 1 1 H12 ? bmse000055 7
9 1 ? ? 4.07 ? ? ? 1 1 1 1 H13 ? bmse000055 7
9 1 ? ? 4.07 ? ? ? 1 1 1 1 H9 ? bmse000055 7
9 2 ? ? 85.18 ? ? ? 1 1 1 1 C39 ? bmse000055 7
9 2 ? ? 85.18 ? ? ? 1 1 1 1 C41 ? bmse000055 7
9 2 ? ? 85.18 ? ? ? 1 1 1 1 C42 ? bmse000055 7
9 2 ? ? 85.18 ? ? ? 1 1 1 1 C43 ? bmse000055 7
10 1 ? ? 4.96 ? ? ? 1 1 1 1 H10 ? bmse000055 7
10 2 ? ? 79.27 ? ? ? 1 1 1 1 C40 ? bmse000055 7
11 1 ? ? 4.17 ? ? ? 1 1 1 1 H11 ? bmse000055 7
11 1 ? ? 4.17 ? ? ? 1 1 1 1 H12 ? bmse000055 7
11 1 ? ? 4.17 ? ? ? 1 1 1 1 H13 ? bmse000055 7
11 1 ? ? 4.17 ? ? ? 1 1 1 1 H9 ? bmse000055 7
11 2 ? ? 73.54 ? ? ? 1 1 1 1 C39 ? bmse000055 7
11 2 ? ? 73.54 ? ? ? 1 1 1 1 C41 ? bmse000055 7
11 2 ? ? 73.54 ? ? ? 1 1 1 1 C42 ? bmse000055 7
11 2 ? ? 73.54 ? ? ? 1 1 1 1 C43 ? bmse000055 7
12 1 ? ? 4.22 ? ? ? 1 1 1 1 H11 ? bmse000055 7
12 1 ? ? 4.22 ? ? ? 1 1 1 1 H12 ? bmse000055 7
12 1 ? ? 4.22 ? ? ? 1 1 1 1 H13 ? bmse000055 7
12 1 ? ? 4.22 ? ? ? 1 1 1 1 H9 ? bmse000055 7
12 2 ? ? 73.37 ? ? ? 1 1 1 1 C39 ? bmse000055 7
12 2 ? ? 73.37 ? ? ? 1 1 1 1 C41 ? bmse000055 7
12 2 ? ? 73.37 ? ? ? 1 1 1 1 C42 ? bmse000055 7
12 2 ? ? 73.37 ? ? ? 1 1 1 1 C43 ? bmse000055 7
13 1 ? ? 4.61 ? ? ? 1 1 1 1 H8 ? bmse000055 7
13 2 ? ? 72.89 ? ? ? 1 1 1 1 C38 ? bmse000055 7
14 1 ? ? 4.04 ? ? ? 1 1 1 1 H16 ? bmse000055 7
14 1 ? ? 4.04 ? ? ? 1 1 1 1 H17 ? bmse000055 7
14 1 ? ? 4.04 ? ? ? 1 1 1 1 H18 ? bmse000055 7
14 1 ? ? 4.04 ? ? ? 1 1 1 1 H19 ? bmse000055 7
14 2 ? ? 68.62 ? ? ? 1 1 1 1 C46 ? bmse000055 7
14 2 ? ? 68.62 ? ? ? 1 1 1 1 C47 ? bmse000055 7
15 1 ? ? 4.21 ? ? ? 1 1 1 1 H16 ? bmse000055 7
15 1 ? ? 4.21 ? ? ? 1 1 1 1 H17 ? bmse000055 7
15 1 ? ? 4.21 ? ? ? 1 1 1 1 H18 ? bmse000055 7
15 1 ? ? 4.21 ? ? ? 1 1 1 1 H19 ? bmse000055 7
15 2 ? ? 68.07 ? ? ? 1 1 1 1 C46 ? bmse000055 7
15 2 ? ? 68.07 ? ? ? 1 1 1 1 C47 ? bmse000055 7
16 1 ? ? 4.29 ? ? ? 1 1 1 1 H16 ? bmse000055 7
16 1 ? ? 4.29 ? ? ? 1 1 1 1 H17 ? bmse000055 7
16 1 ? ? 4.29 ? ? ? 1 1 1 1 H18 ? bmse000055 7
16 1 ? ? 4.29 ? ? ? 1 1 1 1 H19 ? bmse000055 7
16 2 ? ? 68.04 ? ? ? 1 1 1 1 C46 ? bmse000055 7
16 2 ? ? 68.04 ? ? ? 1 1 1 1 C47 ? bmse000055 7
17 1 ? ? 2.76 ? ? ? 1 1 1 1 H6 ? bmse000055 7
17 1 ? ? 2.76 ? ? ? 1 1 1 1 H7 ? bmse000055 7
17 2 ? ? 24.7 ? ? ? 1 1 1 1 C37 ? bmse000055 7
stop_
save_
save_spectral_peak_HMBC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_HMBC
_Spectral_peak_list.Entry_ID bmse000055
_Spectral_peak_list.ID 8
_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 9
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000055 8
2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000055 8
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 8
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000055 8
2 ? ? bmse000055 8
3 ? ? bmse000055 8
4 ? ? bmse000055 8
5 ? ? bmse000055 8
6 ? ? bmse000055 8
7 ? ? bmse000055 8
8 ? ? bmse000055 8
9 ? ? bmse000055 8
10 ? ? bmse000055 8
11 ? ? bmse000055 8
12 ? ? bmse000055 8
13 ? ? bmse000055 8
14 ? ? bmse000055 8
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 8.47 ? ? ? LR bmse000055 8
1 2 151.72 ? ? ? LR bmse000055 8
2 1 8.2 ? ? ? LR bmse000055 8
2 2 158.28 ? ? ? LR bmse000055 8
3 1 8.2 ? ? ? LR bmse000055 8
3 2 151.72 ? ? ? LR bmse000055 8
4 1 8.48 ? ? ? LR bmse000055 8
4 2 121.4 ? ? ? LR bmse000055 8
5 1 8.2 ? ? ? LR bmse000055 8
5 2 121.4 ? ? ? LR bmse000055 8
6 1 6.92 ? ? ? LR bmse000055 8
6 2 175.41 ? ? ? LR bmse000055 8
7 1 6.92 ? ? ? LR bmse000055 8
7 2 102.53 ? ? ? LR bmse000055 8
8 1 6.2 ? ? ? LR bmse000055 8
8 2 151.65 ? ? ? LR bmse000055 8
9 1 6.2 ? ? ? LR bmse000055 8
9 2 142.8 ? ? ? LR bmse000055 8
10 1 5.96 ? ? ? LR bmse000055 8
10 2 141.06 ? ? ? LR bmse000055 8
11 1 4.77 ? ? ? LR bmse000055 8
11 2 141.17 ? ? ? LR bmse000055 8
12 1 4.79 ? ? ? LR bmse000055 8
12 2 102.61 ? ? ? LR bmse000055 8
13 1 2.77 ? ? ? LR bmse000055 8
13 2 141.04 ? ? ? LR bmse000055 8
14 1 2.76 ? ? ? LR bmse000055 8
14 2 102.61 ? ? ? LR bmse000055 8
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 8.47 ? ? ? 1 1 1 1 H2 ? bmse000055 8
1 2 ? ? 151.72 ? ? ? 1 1 1 1 C30 ? bmse000055 8
2 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 8
2 2 ? ? 158.28 ? ? ? 1 1 1 1 C31 ? bmse000055 8
3 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 8
3 2 ? ? 151.72 ? ? ? 1 1 1 1 C30 ? bmse000055 8
4 1 ? ? 8.48 ? ? ? 1 1 1 1 H2 ? bmse000055 8
4 2 ? ? 121.4 ? ? ? 1 1 1 1 C29 ? bmse000055 8
5 1 ? ? 8.2 ? ? ? 1 1 1 1 H1 ? bmse000055 8
5 2 ? ? 121.4 ? ? ? 1 1 1 1 C29 ? bmse000055 8
6 1 ? ? 6.92 ? ? ? 1 1 1 1 H5 ? bmse000055 8
6 2 ? ? 175.41 ? ? ? 1 1 1 1 C36 ? bmse000055 8
7 1 ? ? 6.92 ? ? ? 1 1 1 1 H5 ? bmse000055 8
7 2 ? ? 102.53 ? ? ? 1 1 1 1 C35 ? bmse000055 8
8 1 ? ? 6.2 ? ? ? 1 1 1 1 H14 ? bmse000055 8
8 2 ? ? 151.65 ? ? ? 1 1 1 1 C30 ? bmse000055 8
9 1 ? ? 6.2 ? ? ? 1 1 1 1 H14 ? bmse000055 8
9 2 ? ? 142.8 ? ? ? 1 1 1 1 C28 ? bmse000055 8
10 1 ? ? 5.96 ? ? ? 1 1 1 1 H4 ? bmse000055 8
10 2 ? ? 141.06 ? ? ? 1 1 1 1 C34 ? bmse000055 8
11 1 ? ? 4.77 ? ? ? 1 1 1 1 H15 ? bmse000055 8
11 2 ? ? 141.17 ? ? ? 1 1 1 1 C34 ? bmse000055 8
12 1 ? ? 4.79 ? ? ? 1 1 1 1 H3 ? bmse000055 8
12 2 ? ? 102.61 ? ? ? 1 1 1 1 C35 ? bmse000055 8
13 1 ? ? 2.77 ? ? ? 1 1 1 1 H6 ? bmse000055 8
13 1 ? ? 2.77 ? ? ? 1 1 1 1 H7 ? bmse000055 8
13 2 ? ? 141.04 ? ? ? 1 1 1 1 C34 ? bmse000055 8
14 1 ? ? 2.76 ? ? ? 1 1 1 1 H6 ? bmse000055 8
14 1 ? ? 2.76 ? ? ? 1 1 1 1 H7 ? bmse000055 8
14 2 ? ? 102.61 ? ? ? 1 1 1 1 C35 ? bmse000055 8
stop_
save_
save_spectral_peak_COSY
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_COSY
_Spectral_peak_list.Entry_ID bmse000055
_Spectral_peak_list.ID 9
_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 10
_Spectral_peak_list.Experiment_name '2D [1H,1H]-COSY'
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details ?
loop_
_Spectral_dim.ID
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Sweep_width
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_source_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000055 9
2 H 1 "Full H" ? 6493.50194331569 ? ? bmse000055 9
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_1 ? ? bmse000055 9
stop_
loop_
_Peak.ID
_Peak.Figure_of_merit
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 ? ? bmse000055 9
2 ? ? bmse000055 9
3 ? ? bmse000055 9
4 ? ? bmse000055 9
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Chem_shift_val_err
_Peak_char.Phase_val
_Peak_char.Phase_val_err
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 6.21 ? ? ? ? bmse000055 9
1 2 4.95 ? ? ? ? bmse000055 9
2 1 4.95 ? ? ? ? bmse000055 9
2 2 4.6 ? ? ? ? bmse000055 9
3 1 4.6 ? ? ? ? bmse000055 9
3 2 4.38 ? ? ? ? bmse000055 9
4 1 4.77 ? ? ? ? bmse000055 9
4 2 4.17 ? ? ? ? bmse000055 9
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Set_ID
_Assigned_peak_chem_shift.Magnetization_linkage_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Figure_of_merit
_Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
_Assigned_peak_chem_shift.Atom_chem_shift_ID
_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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 ? ? 6.21 ? ? ? 1 1 1 1 H14 ? bmse000055 9
1 2 ? ? 4.95 ? ? ? 1 1 1 1 H10 ? bmse000055 9
2 1 ? ? 4.95 ? ? ? 1 1 1 1 H10 ? bmse000055 9
2 2 ? ? 4.6 ? ? ? 1 1 1 1 H8 ? bmse000055 9
3 1 ? ? 4.6 ? ? ? 1 1 1 1 H8 ? bmse000055 9
3 2 ? ? 4.38 ? ? ? 1 1 1 1 H11 ? bmse000055 9
3 2 ? ? 4.38 ? ? ? 1 1 1 1 H12 ? bmse000055 9
3 2 ? ? 4.38 ? ? ? 1 1 1 1 H13 ? bmse000055 9
3 2 ? ? 4.38 ? ? ? 1 1 1 1 H9 ? bmse000055 9
4 1 ? ? 4.77 ? ? ? 1 1 1 1 H15 ? bmse000055 9
4 2 ? ? 4.17 ? ? ? 1 1 1 1 H11 ? bmse000055 9
4 2 ? ? 4.17 ? ? ? 1 1 1 1 H12 ? bmse000055 9
4 2 ? ? 4.17 ? ? ? 1 1 1 1 H13 ? bmse000055 9
4 2 ? ? 4.17 ? ? ? 1 1 1 1 H16 ? bmse000055 9
4 2 ? ? 4.17 ? ? ? 1 1 1 1 H17 ? bmse000055 9
4 2 ? ? 4.17 ? ? ? 1 1 1 1 H18 ? bmse000055 9
4 2 ? ? 4.17 ? ? ? 1 1 1 1 H19 ? bmse000055 9
4 2 ? ? 4.17 ? ? ? 1 1 1 1 H9 ? bmse000055 9
stop_
save_