data_bmse000055 ####################### # Entry information # ####################### 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 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000055 _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.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.Format_type _Release.Format_version _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 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000055 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000055 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000055 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000055 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000055 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000055 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000055 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000055 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000055 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000055 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000055 13 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000055 14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000055 15 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000055 16 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000055 17 . . 2011-05-18 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000055 18 . . 2011-05-18 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000055 19 . . 2011-05-20 2006-02-23 update BMRB 'Removed previous peak lists' bmse000055 20 . . 2011-05-20 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000055 21 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000055 22 . . 2011-10-11 2006-02-23 update BMRB 'Added supplemental data at pH 7.4' bmse000055 23 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000055 24 . . 2012-06-08 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000055 25 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000055 26 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000055 27 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000055 28 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000055 29 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164903 to database loop' bmse000055 30 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000055 31 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000055 32 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000055 33 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000055 34 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000055 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NADPH 1 $NADPH yes native no no bmse000055 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NADPH _Entity.Sf_category entity _Entity.Sf_framecode NADPH _Entity.Entry_ID bmse000055 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NADPH n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000055 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NADPH 'chemical synthesis' bmse000055 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000055 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NADPH _Chem_comp.Type non-polymer _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.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 bmse000055.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000055.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse000055 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID H58 H 1.9623 -0.7451 1 bmse000055 1 H59 H 6.3811 -1.5551 2 bmse000055 1 H49 H 17.4021 4.0002 3 bmse000055 1 H52 H 15.8170 3.6661 4 bmse000055 1 H53 H 16.3956 0.9205 5 bmse000055 1 H50 H 18.4243 2.3745 6 bmse000055 1 H51 H 18.2599 3.1544 7 bmse000055 1 H63 H 4.8788 1.9162 8 bmse000055 1 H62 H 12.9406 1.4028 9 bmse000055 1 H65 H 4.6194 0.4582 10 bmse000055 1 H64 H 14.1950 0.6156 11 bmse000055 1 H61 H 6.9934 1.2251 12 bmse000055 1 H60 H 13.3016 2.8390 13 bmse000055 1 H67 H 5.9258 -0.2390 14 bmse000055 1 H66 H 15.3312 1.5654 15 bmse000055 1 H56 H 7.5991 2.6073 16 bmse000055 1 H57 H 6.8063 2.5254 17 bmse000055 1 H54 H 12.7677 3.1415 18 bmse000055 1 H55 H 11.9749 3.0596 19 bmse000055 1 H68 H 2.8283 -3.8651 20 bmse000055 1 H69 H 3.9022 -3.8651 21 bmse000055 1 H70 H 19.6271 0.7165 22 bmse000055 1 H71 H 19.4057 1.7673 23 bmse000055 1 H73 H 5.5993 3.2298 24 bmse000055 1 H72 H 13.0594 -0.0907 25 bmse000055 1 H74 H 14.7211 -0.2683 26 bmse000055 1 C7 C 2.4992 -1.0551 27 bmse000055 1 C8 C 5.7611 -1.5551 28 bmse000055 1 C12 C 4.2313 -2.0551 29 bmse000055 1 C19 C 4.2313 -1.0551 30 bmse000055 1 C17 C 3.3653 -2.5551 31 bmse000055 1 C1 C 17.2095 3.4108 32 bmse000055 1 C3 C 16.2310 3.2046 33 bmse000055 1 C4 C 16.5882 1.5098 34 bmse000055 1 C9 C 17.5667 1.7160 35 bmse000055 1 C18 C 18.2346 0.9717 36 bmse000055 1 C2 C 17.8774 2.6665 37 bmse000055 1 C14 C 5.4910 1.8182 38 bmse000055 1 C13 C 13.5392 1.2413 39 bmse000055 1 C16 C 4.9018 1.0102 40 bmse000055 1 C15 C 14.5335 1.1350 41 bmse000055 1 C11 C 6.4415 1.5075 42 bmse000055 1 C10 C 13.3330 2.2198 43 bmse000055 1 C21 C 5.4882 0.2002 44 bmse000055 1 C20 C 14.9419 2.0479 45 bmse000055 1 C6 C 7.2515 2.0939 46 bmse000055 1 C5 C 12.4201 2.6281 47 bmse000055 1 N25 N 3.3653 -0.5551 48 bmse000055 1 N24 N 2.4992 -2.0551 49 bmse000055 1 N26 N 5.1775 -2.3598 50 bmse000055 1 N28 N 5.1775 -0.7504 51 bmse000055 1 N27 N 15.9204 2.2541 52 bmse000055 1 N22 N 3.3653 -3.5551 53 bmse000055 1 N23 N 19.2131 1.1779 54 bmse000055 1 O33 O 2.9048 2.7457 55 bmse000055 1 O34 O 2.5364 1.3803 56 bmse000055 1 O38 O 9.5608 1.4619 57 bmse000055 1 O36 O 11.1056 3.3629 58 bmse000055 1 O32 O 17.9239 0.0212 59 bmse000055 1 O35 O 4.2702 2.3773 60 bmse000055 1 O39 O 8.3880 3.0820 61 bmse000055 1 O37 O 10.2890 1.5372 62 bmse000055 1 O43 O 6.4398 0.5075 63 bmse000055 1 O42 O 14.1999 2.7183 64 bmse000055 1 O30 O 5.1836 2.7698 65 bmse000055 1 O29 O 12.8688 0.4993 66 bmse000055 1 O31 O 15.0320 0.2681 67 bmse000055 1 O44 O 3.9018 1.0119 68 bmse000055 1 O41 O 8.1644 1.6856 69 bmse000055 1 O40 O 11.6101 2.0417 70 bmse000055 1 O45 O 9.7844 2.8584 71 bmse000055 1 P46 P 3.4033 1.8788 72 bmse000055 1 P48 P 8.9744 2.2720 73 bmse000055 1 P47 P 10.6973 2.4500 74 bmse000055 1 H75 H 2.2848 2.7468 75 bmse000055 1 H76 H 2.0000 1.6912 76 bmse000055 1 H78 H 9.3076 0.8960 77 bmse000055 1 H77 H 10.7420 3.8651 78 bmse000055 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H58 H1 BMRB bmse000055 1 H59 H2 BMRB bmse000055 1 H49 H3 BMRB bmse000055 1 H52 H4 BMRB bmse000055 1 H53 H5 BMRB bmse000055 1 H50 H6 BMRB bmse000055 1 H51 H7 BMRB bmse000055 1 H63 H8 BMRB bmse000055 1 H62 H9 BMRB bmse000055 1 H65 H10 BMRB bmse000055 1 H64 H11 BMRB bmse000055 1 H61 H12 BMRB bmse000055 1 H60 H13 BMRB bmse000055 1 H67 H14 BMRB bmse000055 1 H66 H15 BMRB bmse000055 1 H56 H16 BMRB bmse000055 1 H57 H17 BMRB bmse000055 1 H54 H18 BMRB bmse000055 1 H55 H19 BMRB bmse000055 1 H68 H20 BMRB bmse000055 1 H69 H21 BMRB bmse000055 1 H70 H22 BMRB bmse000055 1 H71 H23 BMRB bmse000055 1 H73 H24 BMRB bmse000055 1 H72 H25 BMRB bmse000055 1 H74 H26 BMRB bmse000055 1 C7 C27 BMRB bmse000055 1 C8 C28 BMRB bmse000055 1 C12 C29 BMRB bmse000055 1 C19 C30 BMRB bmse000055 1 C17 C31 BMRB bmse000055 1 C1 C32 BMRB bmse000055 1 C3 C33 BMRB bmse000055 1 C4 C34 BMRB bmse000055 1 C9 C35 BMRB bmse000055 1 C18 C36 BMRB bmse000055 1 C2 C37 BMRB bmse000055 1 C14 C38 BMRB bmse000055 1 C13 C39 BMRB bmse000055 1 C16 C40 BMRB bmse000055 1 C15 C41 BMRB bmse000055 1 C11 C42 BMRB bmse000055 1 C10 C43 BMRB bmse000055 1 C21 C44 BMRB bmse000055 1 C20 C45 BMRB bmse000055 1 C6 C46 BMRB bmse000055 1 C5 C47 BMRB bmse000055 1 N25 N48 BMRB bmse000055 1 N24 N49 BMRB bmse000055 1 N26 N50 BMRB bmse000055 1 N28 N51 BMRB bmse000055 1 N27 N52 BMRB bmse000055 1 N22 N53 BMRB bmse000055 1 N23 N54 BMRB bmse000055 1 O33 O55 BMRB bmse000055 1 O34 O56 BMRB bmse000055 1 O38 O57 BMRB bmse000055 1 O36 O58 BMRB bmse000055 1 O32 O59 BMRB bmse000055 1 O35 O60 BMRB bmse000055 1 O39 O61 BMRB bmse000055 1 O37 O62 BMRB bmse000055 1 O43 O63 BMRB bmse000055 1 O42 O64 BMRB bmse000055 1 O30 O65 BMRB bmse000055 1 O29 O66 BMRB bmse000055 1 O31 O67 BMRB bmse000055 1 O44 O68 BMRB bmse000055 1 O41 O69 BMRB bmse000055 1 O40 O70 BMRB bmse000055 1 O45 O71 BMRB bmse000055 1 P46 P72 BMRB bmse000055 1 P48 P73 BMRB bmse000055 1 P47 P74 BMRB bmse000055 1 H75 H75 BMRB bmse000055 1 H76 H76 BMRB bmse000055 1 H78 H77 BMRB bmse000055 1 H77 H78 BMRB bmse000055 1 H58 H58 ALATIS bmse000055 1 H59 H59 ALATIS bmse000055 1 H49 H49 ALATIS bmse000055 1 H52 H52 ALATIS bmse000055 1 H53 H53 ALATIS bmse000055 1 H50 H50 ALATIS bmse000055 1 H51 H51 ALATIS bmse000055 1 H63 H63 ALATIS bmse000055 1 H62 H62 ALATIS bmse000055 1 H65 H65 ALATIS bmse000055 1 H64 H64 ALATIS bmse000055 1 H61 H61 ALATIS bmse000055 1 H60 H60 ALATIS bmse000055 1 H67 H67 ALATIS bmse000055 1 H66 H66 ALATIS bmse000055 1 H56 H56 ALATIS bmse000055 1 H57 H57 ALATIS bmse000055 1 H54 H54 ALATIS bmse000055 1 H55 H55 ALATIS bmse000055 1 H68 H68 ALATIS bmse000055 1 H69 H69 ALATIS bmse000055 1 H70 H70 ALATIS bmse000055 1 H71 H71 ALATIS bmse000055 1 H73 H73 ALATIS bmse000055 1 H72 H72 ALATIS bmse000055 1 H74 H74 ALATIS bmse000055 1 C7 C7 ALATIS bmse000055 1 C8 C8 ALATIS bmse000055 1 C12 C12 ALATIS bmse000055 1 C19 C19 ALATIS bmse000055 1 C17 C17 ALATIS bmse000055 1 C1 C1 ALATIS bmse000055 1 C3 C3 ALATIS bmse000055 1 C4 C4 ALATIS bmse000055 1 C9 C9 ALATIS bmse000055 1 C18 C18 ALATIS bmse000055 1 C2 C2 ALATIS bmse000055 1 C14 C14 ALATIS bmse000055 1 C13 C13 ALATIS bmse000055 1 C16 C16 ALATIS bmse000055 1 C15 C15 ALATIS bmse000055 1 C11 C11 ALATIS bmse000055 1 C10 C10 ALATIS bmse000055 1 C21 C21 ALATIS bmse000055 1 C20 C20 ALATIS bmse000055 1 C6 C6 ALATIS bmse000055 1 C5 C5 ALATIS bmse000055 1 N25 N25 ALATIS bmse000055 1 N24 N24 ALATIS bmse000055 1 N26 N26 ALATIS bmse000055 1 N28 N28 ALATIS bmse000055 1 N27 N27 ALATIS bmse000055 1 N22 N22 ALATIS bmse000055 1 N23 N23 ALATIS bmse000055 1 O33 O33 ALATIS bmse000055 1 O34 O34 ALATIS bmse000055 1 O38 O38 ALATIS bmse000055 1 O36 O36 ALATIS bmse000055 1 O32 O32 ALATIS bmse000055 1 O35 O35 ALATIS bmse000055 1 O39 O39 ALATIS bmse000055 1 O37 O37 ALATIS bmse000055 1 O43 O43 ALATIS bmse000055 1 O42 O42 ALATIS bmse000055 1 O30 O30 ALATIS bmse000055 1 O29 O29 ALATIS bmse000055 1 O31 O31 ALATIS bmse000055 1 O44 O44 ALATIS bmse000055 1 O41 O41 ALATIS bmse000055 1 O40 O40 ALATIS bmse000055 1 O45 O45 ALATIS bmse000055 1 P46 P46 ALATIS bmse000055 1 P48 P48 ALATIS bmse000055 1 P47 P47 ALATIS bmse000055 1 H75 H75 ALATIS bmse000055 1 H76 H76 ALATIS bmse000055 1 H78 H78 ALATIS bmse000055 1 H77 H77 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING H58 C7 bmse000055 1 2 covalent SING H59 C8 bmse000055 1 3 covalent SING H49 C1 bmse000055 1 4 covalent SING H52 C3 bmse000055 1 5 covalent SING H53 C4 bmse000055 1 6 covalent SING H50 C2 bmse000055 1 7 covalent SING H51 C2 bmse000055 1 8 covalent SING H63 C14 bmse000055 1 9 covalent SING H62 C13 bmse000055 1 10 covalent SING H65 C16 bmse000055 1 11 covalent SING H64 C15 bmse000055 1 12 covalent SING H61 C11 bmse000055 1 13 covalent SING H60 C10 bmse000055 1 14 covalent SING H67 C21 bmse000055 1 15 covalent SING H66 C20 bmse000055 1 16 covalent SING H56 C6 bmse000055 1 17 covalent SING H57 C6 bmse000055 1 18 covalent SING H54 C5 bmse000055 1 19 covalent SING H55 C5 bmse000055 1 20 covalent SING H68 N22 bmse000055 1 21 covalent SING H69 N22 bmse000055 1 22 covalent SING H70 N23 bmse000055 1 23 covalent SING H71 N23 bmse000055 1 24 covalent SING H73 O30 bmse000055 1 25 covalent SING H72 O29 bmse000055 1 26 covalent SING H74 O31 bmse000055 1 27 covalent DOUB C7 N25 bmse000055 1 28 covalent SING C7 N24 bmse000055 1 29 covalent DOUB C8 N26 bmse000055 1 30 covalent SING C8 N28 bmse000055 1 31 covalent DOUB C12 C19 bmse000055 1 32 covalent SING C12 C17 bmse000055 1 33 covalent SING C12 N26 bmse000055 1 34 covalent SING C19 N25 bmse000055 1 35 covalent SING C19 N28 bmse000055 1 36 covalent DOUB C17 N24 bmse000055 1 37 covalent SING C17 N22 bmse000055 1 38 covalent DOUB C1 C3 bmse000055 1 39 covalent SING C1 C2 bmse000055 1 40 covalent SING C3 N27 bmse000055 1 41 covalent DOUB C4 C9 bmse000055 1 42 covalent SING C4 N27 bmse000055 1 43 covalent SING C9 C18 bmse000055 1 44 covalent SING C9 C2 bmse000055 1 45 covalent SING C18 N23 bmse000055 1 46 covalent DOUB C18 O32 bmse000055 1 47 covalent SING C14 C16 bmse000055 1 48 covalent SING C14 C11 bmse000055 1 49 covalent SING C14 O30 bmse000055 1 50 covalent SING C13 C15 bmse000055 1 51 covalent SING C13 C10 bmse000055 1 52 covalent SING C13 O29 bmse000055 1 53 covalent SING C16 C21 bmse000055 1 54 covalent SING C16 O44 bmse000055 1 55 covalent SING C15 C20 bmse000055 1 56 covalent SING C15 O31 bmse000055 1 57 covalent SING C11 C6 bmse000055 1 58 covalent SING C11 O43 bmse000055 1 59 covalent SING C10 C5 bmse000055 1 60 covalent SING C10 O42 bmse000055 1 61 covalent SING C21 N28 bmse000055 1 62 covalent SING C21 O43 bmse000055 1 63 covalent SING C20 N27 bmse000055 1 64 covalent SING C20 O42 bmse000055 1 65 covalent SING C6 O41 bmse000055 1 66 covalent SING C5 O40 bmse000055 1 67 covalent SING O33 P46 bmse000055 1 68 covalent SING O33 H75 bmse000055 1 69 covalent SING O34 P46 bmse000055 1 70 covalent SING O34 H76 bmse000055 1 71 covalent SING O38 P48 bmse000055 1 72 covalent SING O38 H78 bmse000055 1 73 covalent SING O36 P47 bmse000055 1 74 covalent SING O36 H77 bmse000055 1 75 covalent DOUB O35 P46 bmse000055 1 76 covalent DOUB O39 P48 bmse000055 1 77 covalent DOUB O37 P47 bmse000055 1 78 covalent SING O44 P46 bmse000055 1 79 covalent SING O41 P48 bmse000055 1 80 covalent SING O40 P47 bmse000055 1 81 covalent SING O45 P48 bmse000055 1 82 covalent SING O45 P47 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000055 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 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_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_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000055 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000055 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000055 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 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 2 $Bruker_DMX_400 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000055 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000055 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000055 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000055 1 1 03.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000055 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000055 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000055 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000055 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000055 1 2 03.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000055 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000055 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000055 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000055 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000055 1 3 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000055 1 3 bmse000055_1h.txt text/plain nmr/set01/transitions/1H 'Peak list' bmse000055 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000055 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000055 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000055 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000055 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000055 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000055 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000055 1 3 bmse000055_13c.txt text/plain nmr/set01/transitions/13C 'Peak list' bmse000055 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000055 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000055 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000055 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000055 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000055 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000055 1 7 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000055 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000055 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000055 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000055 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000055 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000055 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000055 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000055 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000055 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000055 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000055 1 12 1 text/directory nmr/set05/ 'NMR experiment directory' bmse000055 1 12 00.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000055 1 12 01.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000055 1 12 03.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000055 1 13 2 text/directory nmr/set05/ 'NMR experiment directory' bmse000055 1 13 00.png image/png nmr/set05/spectra/HH_TOCSY 'Spectral image' bmse000055 1 13 01.png image/png nmr/set05/spectra/HH_TOCSY 'Spectral image' bmse000055 1 14 3 text/directory nmr/set05/ 'NMR experiment directory' bmse000055 1 14 00.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000055 1 14 01.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000055 1 14 02.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000055 1 15 4 text/directory nmr/set05/ 'NMR experiment directory' bmse000055 1 15 00.png image/png nmr/set05/spectra/DEPT_90 'Spectral image' bmse000055 1 15 01.png image/png nmr/set05/spectra/DEPT_90 'Spectral image' bmse000055 1 16 5 text/directory nmr/set05/ 'NMR experiment directory' bmse000055 1 16 00.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000055 1 16 01.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000055 1 16 02.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000055 1 17 6 text/directory nmr/set05/ 'NMR experiment directory' bmse000055 1 17 00.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000055 1 17 01.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000055 1 18 7 text/directory nmr/set05/ 'NMR experiment directory' bmse000055 1 18 00.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000055 1 18 01.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000055 1 18 02.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000055 1 18 03.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000055 1 19 8 text/directory nmr/set05/ 'NMR experiment directory' bmse000055 1 19 00.png image/png nmr/set05/spectra/HH_COSY 'Spectral image' bmse000055 1 19 01.png image/png nmr/set05/spectra/HH_COSY 'Spectral image' bmse000055 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000055 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 H58 H 1 8.2 1 H1 bmse000055 1 2 1 1 1 H59 H 1 8.47 1 H2 bmse000055 1 3 1 1 1 H49 H 1 4.77 4 H3 bmse000055 1 4 1 1 1 H52 H 1 5.96 1 H4 bmse000055 1 5 1 1 1 H53 H 1 6.92 1 H5 bmse000055 1 6 1 1 1 H50 H 1 2.75 1 H6 bmse000055 1 7 1 1 1 H51 H 1 2.75 1 H7 bmse000055 1 8 1 1 1 H63 H 1 4.6 1 H8 bmse000055 1 9 1 1 1 H62 H 1 4.395 4 H9 bmse000055 1 10 1 1 1 H62 H 1 4.193 4 H9 bmse000055 1 11 1 1 1 H62 H 1 4.054 4 H9 bmse000055 1 12 1 1 1 H65 H 1 4.96 1 H10 bmse000055 1 13 1 1 1 H64 H 1 4.395 4 H11 bmse000055 1 14 1 1 1 H64 H 1 4.193 4 H11 bmse000055 1 15 1 1 1 H64 H 1 4.054 4 H11 bmse000055 1 16 1 1 1 H61 H 1 4.395 4 H12 bmse000055 1 17 1 1 1 H61 H 1 4.193 4 H12 bmse000055 1 18 1 1 1 H61 H 1 4.054 4 H12 bmse000055 1 19 1 1 1 H60 H 1 4.395 4 H13 bmse000055 1 20 1 1 1 H60 H 1 4.193 4 H13 bmse000055 1 21 1 1 1 H60 H 1 4.054 4 H13 bmse000055 1 22 1 1 1 H67 H 1 6.2 1 H14 bmse000055 1 23 1 1 1 H66 H 1 4.77 4 H15 bmse000055 1 24 1 1 1 H56 H 1 4.295 4 H16 bmse000055 1 25 1 1 1 H56 H 1 4.193 4 H16 bmse000055 1 26 1 1 1 H56 H 1 4.054 4 H16 bmse000055 1 27 1 1 1 H57 H 1 4.295 4 H17 bmse000055 1 28 1 1 1 H57 H 1 4.193 4 H17 bmse000055 1 29 1 1 1 H57 H 1 4.054 4 H17 bmse000055 1 30 1 1 1 H54 H 1 4.295 4 H18 bmse000055 1 31 1 1 1 H54 H 1 4.193 4 H18 bmse000055 1 32 1 1 1 H54 H 1 4.054 4 H18 bmse000055 1 33 1 1 1 H55 H 1 4.295 4 H19 bmse000055 1 34 1 1 1 H55 H 1 4.193 4 H19 bmse000055 1 35 1 1 1 H55 H 1 4.054 4 H19 bmse000055 1 36 1 1 1 C7 C 13 155.4 1 C27 bmse000055 1 37 1 1 1 C8 C 13 142.74 1 C28 bmse000055 1 38 1 1 1 C12 C 13 121.39 1 C29 bmse000055 1 39 1 1 1 C19 C 13 151.65 1 C30 bmse000055 1 40 1 1 1 C17 C 13 158.23 1 C31 bmse000055 1 41 1 1 1 C1 C 13 108.07 1 C32 bmse000055 1 42 1 1 1 C3 C 13 126.49 1 C33 bmse000055 1 43 1 1 1 C4 C 13 141.09 1 C34 bmse000055 1 44 1 1 1 C9 C 13 102.6 1 C35 bmse000055 1 45 1 1 1 C18 C 13 175.43 1 C36 bmse000055 1 46 1 1 1 C2 C 13 24.67 1 C37 bmse000055 1 47 1 1 1 C14 C 13 72.85 1 C38 bmse000055 1 48 1 1 1 C13 C 13 85.658 4 C39 bmse000055 1 49 1 1 1 C13 C 13 85.126 4 C39 bmse000055 1 50 1 1 1 C13 C 13 73.52 4 C39 bmse000055 1 51 1 1 1 C13 C 13 73.346 4 C39 bmse000055 1 52 1 1 1 C16 C 13 79.26 1 C40 bmse000055 1 53 1 1 1 C15 C 13 85.658 4 C41 bmse000055 1 54 1 1 1 C15 C 13 85.126 4 C41 bmse000055 1 55 1 1 1 C15 C 13 73.52 4 C41 bmse000055 1 56 1 1 1 C15 C 13 73.346 4 C41 bmse000055 1 57 1 1 1 C11 C 13 85.658 4 C42 bmse000055 1 58 1 1 1 C11 C 13 85.126 4 C42 bmse000055 1 59 1 1 1 C11 C 13 73.52 4 C42 bmse000055 1 60 1 1 1 C11 C 13 73.346 4 C42 bmse000055 1 61 1 1 1 C10 C 13 85.658 4 C43 bmse000055 1 62 1 1 1 C10 C 13 85.126 4 C43 bmse000055 1 63 1 1 1 C10 C 13 73.52 4 C43 bmse000055 1 64 1 1 1 C10 C 13 73.346 4 C43 bmse000055 1 65 1 1 1 C21 C 13 89.53 1 C44 bmse000055 1 66 1 1 1 C20 C 13 97.74 1 C45 bmse000055 1 67 1 1 1 C6 C 13 68.596 4 C46 bmse000055 1 68 1 1 1 C6 C 13 68.05 4 C46 bmse000055 1 69 1 1 1 C5 C 13 68.596 4 C47 bmse000055 1 70 1 1 1 C5 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_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000055 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000055 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000055 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.47 1 1 1 1 H59 bmse000055 3 2 1 8.2 1 1 1 1 H58 bmse000055 3 3 1 6.92 1 1 1 1 H53 bmse000055 3 4 1 6.2 1 1 1 1 H67 bmse000055 3 5 1 5.96 1 1 1 1 H52 bmse000055 3 6 1 4.96 1 1 1 1 H65 bmse000055 3 7 1 4.77 1 1 1 1 H66 bmse000055 3 7 1 4.77 1 1 1 1 H49 bmse000055 3 8 1 4.6 1 1 1 1 H63 bmse000055 3 9 1 4.4 1 1 1 1 H64 bmse000055 3 9 1 4.4 1 1 1 1 H61 bmse000055 3 9 1 4.4 1 1 1 1 H60 bmse000055 3 9 1 4.4 1 1 1 1 H62 bmse000055 3 10 1 4.3 1 1 1 1 H56 bmse000055 3 10 1 4.3 1 1 1 1 H57 bmse000055 3 10 1 4.3 1 1 1 1 H54 bmse000055 3 10 1 4.3 1 1 1 1 H55 bmse000055 3 11 1 4.19 1 1 1 1 H64 bmse000055 3 11 1 4.19 1 1 1 1 H61 bmse000055 3 11 1 4.19 1 1 1 1 H60 bmse000055 3 11 1 4.19 1 1 1 1 H56 bmse000055 3 11 1 4.19 1 1 1 1 H57 bmse000055 3 11 1 4.19 1 1 1 1 H54 bmse000055 3 11 1 4.19 1 1 1 1 H55 bmse000055 3 11 1 4.19 1 1 1 1 H62 bmse000055 3 12 1 4.05 1 1 1 1 H64 bmse000055 3 12 1 4.05 1 1 1 1 H61 bmse000055 3 12 1 4.05 1 1 1 1 H60 bmse000055 3 12 1 4.05 1 1 1 1 H56 bmse000055 3 12 1 4.05 1 1 1 1 H57 bmse000055 3 12 1 4.05 1 1 1 1 H54 bmse000055 3 12 1 4.05 1 1 1 1 H55 bmse000055 3 12 1 4.05 1 1 1 1 H62 bmse000055 3 13 1 2.75 1 1 1 1 H50 bmse000055 3 13 1 2.75 1 1 1 1 H51 bmse000055 3 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000055 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 4 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 175.43 1 1 1 1 C18 bmse000055 4 2 1 158.23 1 1 1 1 C17 bmse000055 4 3 1 155.4 1 1 1 1 C7 bmse000055 4 4 1 151.65 1 1 1 1 C19 bmse000055 4 5 1 142.74 1 1 1 1 C8 bmse000055 4 6 1 141.09 1 1 1 1 C4 bmse000055 4 7 1 126.49 1 1 1 1 C3 bmse000055 4 8 1 121.39 1 1 1 1 C12 bmse000055 4 9 1 108.07 1 1 1 1 C1 bmse000055 4 10 1 102.6 1 1 1 1 C9 bmse000055 4 11 1 97.74 1 1 1 1 C20 bmse000055 4 12 1 89.53 1 1 1 1 C21 bmse000055 4 13 1 85.66 1 1 1 1 C13 bmse000055 4 13 1 85.66 1 1 1 1 C15 bmse000055 4 13 1 85.66 1 1 1 1 C11 bmse000055 4 13 1 85.66 1 1 1 1 C10 bmse000055 4 14 1 85.13 1 1 1 1 C13 bmse000055 4 14 1 85.13 1 1 1 1 C15 bmse000055 4 14 1 85.13 1 1 1 1 C11 bmse000055 4 14 1 85.13 1 1 1 1 C10 bmse000055 4 15 1 79.26 1 1 1 1 C16 bmse000055 4 16 1 73.52 1 1 1 1 C13 bmse000055 4 16 1 73.52 1 1 1 1 C15 bmse000055 4 16 1 73.52 1 1 1 1 C11 bmse000055 4 16 1 73.52 1 1 1 1 C10 bmse000055 4 17 1 73.35 1 1 1 1 C13 bmse000055 4 17 1 73.35 1 1 1 1 C15 bmse000055 4 17 1 73.35 1 1 1 1 C11 bmse000055 4 17 1 73.35 1 1 1 1 C10 bmse000055 4 18 1 72.85 1 1 1 1 C14 bmse000055 4 19 1 68.6 1 1 1 1 C6 bmse000055 4 19 1 68.6 1 1 1 1 C5 bmse000055 4 20 1 68.05 1 1 1 1 C6 bmse000055 4 20 1 68.05 1 1 1 1 C5 bmse000055 4 21 1 24.67 1 1 1 1 C2 bmse000055 4 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000055 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.4 1 1 1 1 C7 bmse000055 5 2 1 142.74 1 1 1 1 C8 bmse000055 5 3 1 141.09 1 1 1 1 C4 bmse000055 5 4 1 126.48 1 1 1 1 C3 bmse000055 5 5 1 108.07 1 1 1 1 C1 bmse000055 5 6 1 97.74 1 1 1 1 C20 bmse000055 5 7 1 89.53 1 1 1 1 C21 bmse000055 5 8 1 85.66 1 1 1 1 C13 bmse000055 5 8 1 85.66 1 1 1 1 C15 bmse000055 5 8 1 85.66 1 1 1 1 C11 bmse000055 5 8 1 85.66 1 1 1 1 C10 bmse000055 5 9 1 85.13 1 1 1 1 C13 bmse000055 5 9 1 85.13 1 1 1 1 C15 bmse000055 5 9 1 85.13 1 1 1 1 C11 bmse000055 5 9 1 85.13 1 1 1 1 C10 bmse000055 5 10 1 79.26 1 1 1 1 C16 bmse000055 5 11 1 73.52 1 1 1 1 C13 bmse000055 5 11 1 73.52 1 1 1 1 C15 bmse000055 5 11 1 73.52 1 1 1 1 C11 bmse000055 5 11 1 73.52 1 1 1 1 C10 bmse000055 5 12 1 73.35 1 1 1 1 C13 bmse000055 5 12 1 73.35 1 1 1 1 C15 bmse000055 5 12 1 73.35 1 1 1 1 C11 bmse000055 5 12 1 73.35 1 1 1 1 C10 bmse000055 5 13 1 72.85 1 1 1 1 C14 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000055 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 6 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.4 1 1 1 1 C7 bmse000055 6 2 1 142.74 1 1 1 1 C8 bmse000055 6 3 1 141.09 1 1 1 1 C4 bmse000055 6 4 1 126.48 1 1 1 1 C3 bmse000055 6 5 1 108.06 1 1 1 1 C1 bmse000055 6 6 1 97.73 1 1 1 1 C20 bmse000055 6 7 1 89.52 1 1 1 1 C21 bmse000055 6 8 1 85.65 1 1 1 1 C13 bmse000055 6 8 1 85.65 1 1 1 1 C15 bmse000055 6 8 1 85.65 1 1 1 1 C11 bmse000055 6 8 1 85.65 1 1 1 1 C10 bmse000055 6 9 1 85.12 1 1 1 1 C13 bmse000055 6 9 1 85.12 1 1 1 1 C15 bmse000055 6 9 1 85.12 1 1 1 1 C11 bmse000055 6 9 1 85.12 1 1 1 1 C10 bmse000055 6 10 1 79.25 1 1 1 1 C16 bmse000055 6 11 1 73.51 1 1 1 1 C13 bmse000055 6 11 1 73.51 1 1 1 1 C15 bmse000055 6 11 1 73.51 1 1 1 1 C11 bmse000055 6 11 1 73.51 1 1 1 1 C10 bmse000055 6 12 1 73.34 1 1 1 1 C13 bmse000055 6 12 1 73.34 1 1 1 1 C15 bmse000055 6 12 1 73.34 1 1 1 1 C11 bmse000055 6 12 1 73.34 1 1 1 1 C10 bmse000055 6 13 1 72.84 1 1 1 1 C14 bmse000055 6 14 1 68.59 1 1 1 1 C6 bmse000055 6 14 1 68.59 1 1 1 1 C5 bmse000055 6 15 1 68.04 1 1 1 1 C6 bmse000055 6 15 1 68.04 1 1 1 1 C5 bmse000055 6 16 1 24.66 1 1 1 1 C2 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 7 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.2 1 1 1 1 H58 bmse000055 7 1 2 155.4 1 1 1 1 C7 bmse000055 7 2 1 8.47 1 1 1 1 H59 bmse000055 7 2 2 142.75 1 1 1 1 C8 bmse000055 7 3 1 6.92 1 1 1 1 H53 bmse000055 7 3 2 141.1 1 1 1 1 C4 bmse000055 7 4 1 5.96 1 1 1 1 H52 bmse000055 7 4 2 126.49 1 1 1 1 C3 bmse000055 7 5 1 4.79 1 1 1 1 H49 bmse000055 7 5 2 108.06 1 1 1 1 C1 bmse000055 7 6 1 4.77 1 1 1 1 H66 bmse000055 7 6 2 97.76 1 1 1 1 C20 bmse000055 7 7 1 6.2 1 1 1 1 H67 bmse000055 7 7 2 89.55 1 1 1 1 C21 bmse000055 7 8 1 4.4 1 1 1 1 H64 bmse000055 7 8 1 4.4 1 1 1 1 H61 bmse000055 7 8 1 4.4 1 1 1 1 H60 bmse000055 7 8 1 4.4 1 1 1 1 H62 bmse000055 7 8 2 85.72 1 1 1 1 C13 bmse000055 7 8 2 85.72 1 1 1 1 C15 bmse000055 7 8 2 85.72 1 1 1 1 C11 bmse000055 7 8 2 85.72 1 1 1 1 C10 bmse000055 7 9 1 4.07 1 1 1 1 H64 bmse000055 7 9 1 4.07 1 1 1 1 H61 bmse000055 7 9 1 4.07 1 1 1 1 H60 bmse000055 7 9 1 4.07 1 1 1 1 H62 bmse000055 7 9 2 85.18 1 1 1 1 C13 bmse000055 7 9 2 85.18 1 1 1 1 C15 bmse000055 7 9 2 85.18 1 1 1 1 C11 bmse000055 7 9 2 85.18 1 1 1 1 C10 bmse000055 7 10 1 4.96 1 1 1 1 H65 bmse000055 7 10 2 79.27 1 1 1 1 C16 bmse000055 7 11 1 4.17 1 1 1 1 H64 bmse000055 7 11 1 4.17 1 1 1 1 H61 bmse000055 7 11 1 4.17 1 1 1 1 H60 bmse000055 7 11 1 4.17 1 1 1 1 H62 bmse000055 7 11 2 73.54 1 1 1 1 C13 bmse000055 7 11 2 73.54 1 1 1 1 C15 bmse000055 7 11 2 73.54 1 1 1 1 C11 bmse000055 7 11 2 73.54 1 1 1 1 C10 bmse000055 7 12 1 4.22 1 1 1 1 H64 bmse000055 7 12 1 4.22 1 1 1 1 H61 bmse000055 7 12 1 4.22 1 1 1 1 H60 bmse000055 7 12 1 4.22 1 1 1 1 H62 bmse000055 7 12 2 73.37 1 1 1 1 C13 bmse000055 7 12 2 73.37 1 1 1 1 C15 bmse000055 7 12 2 73.37 1 1 1 1 C11 bmse000055 7 12 2 73.37 1 1 1 1 C10 bmse000055 7 13 1 4.61 1 1 1 1 H63 bmse000055 7 13 2 72.89 1 1 1 1 C14 bmse000055 7 14 1 4.04 1 1 1 1 H56 bmse000055 7 14 1 4.04 1 1 1 1 H57 bmse000055 7 14 1 4.04 1 1 1 1 H54 bmse000055 7 14 1 4.04 1 1 1 1 H55 bmse000055 7 14 2 68.62 1 1 1 1 C6 bmse000055 7 14 2 68.62 1 1 1 1 C5 bmse000055 7 15 1 4.21 1 1 1 1 H56 bmse000055 7 15 1 4.21 1 1 1 1 H57 bmse000055 7 15 1 4.21 1 1 1 1 H54 bmse000055 7 15 1 4.21 1 1 1 1 H55 bmse000055 7 15 2 68.07 1 1 1 1 C6 bmse000055 7 15 2 68.07 1 1 1 1 C5 bmse000055 7 16 1 4.29 1 1 1 1 H56 bmse000055 7 16 1 4.29 1 1 1 1 H57 bmse000055 7 16 1 4.29 1 1 1 1 H54 bmse000055 7 16 1 4.29 1 1 1 1 H55 bmse000055 7 16 2 68.04 1 1 1 1 C6 bmse000055 7 16 2 68.04 1 1 1 1 C5 bmse000055 7 17 1 2.76 1 1 1 1 H50 bmse000055 7 17 1 2.76 1 1 1 1 H51 bmse000055 7 17 2 24.7 1 1 1 1 C2 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 8 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.47 1 1 1 1 H59 bmse000055 8 1 2 151.72 1 1 1 1 C19 bmse000055 8 2 1 8.2 1 1 1 1 H58 bmse000055 8 2 2 158.28 1 1 1 1 C17 bmse000055 8 3 1 8.2 1 1 1 1 H58 bmse000055 8 3 2 151.72 1 1 1 1 C19 bmse000055 8 4 1 8.48 1 1 1 1 H59 bmse000055 8 4 2 121.4 1 1 1 1 C12 bmse000055 8 5 1 8.2 1 1 1 1 H58 bmse000055 8 5 2 121.4 1 1 1 1 C12 bmse000055 8 6 1 6.92 1 1 1 1 H53 bmse000055 8 6 2 175.41 1 1 1 1 C18 bmse000055 8 7 1 6.92 1 1 1 1 H53 bmse000055 8 7 2 102.53 1 1 1 1 C9 bmse000055 8 8 1 6.2 1 1 1 1 H67 bmse000055 8 8 2 151.65 1 1 1 1 C19 bmse000055 8 9 1 6.2 1 1 1 1 H67 bmse000055 8 9 2 142.8 1 1 1 1 C8 bmse000055 8 10 1 5.96 1 1 1 1 H52 bmse000055 8 10 2 141.06 1 1 1 1 C4 bmse000055 8 11 1 4.77 1 1 1 1 H66 bmse000055 8 11 2 141.17 1 1 1 1 C4 bmse000055 8 12 1 4.79 1 1 1 1 H49 bmse000055 8 12 2 102.61 1 1 1 1 C9 bmse000055 8 13 1 2.77 1 1 1 1 H50 bmse000055 8 13 1 2.77 1 1 1 1 H51 bmse000055 8 13 2 141.04 1 1 1 1 C4 bmse000055 8 14 1 2.76 1 1 1 1 H50 bmse000055 8 14 1 2.76 1 1 1 1 H51 bmse000055 8 14 2 102.61 1 1 1 1 C9 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000055 9 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.21 1 1 1 1 H67 bmse000055 9 1 2 4.95 1 1 1 1 H65 bmse000055 9 2 1 4.95 1 1 1 1 H65 bmse000055 9 2 2 4.6 1 1 1 1 H63 bmse000055 9 3 1 4.6 1 1 1 1 H63 bmse000055 9 3 2 4.38 1 1 1 1 H64 bmse000055 9 3 2 4.38 1 1 1 1 H61 bmse000055 9 3 2 4.38 1 1 1 1 H60 bmse000055 9 3 2 4.38 1 1 1 1 H62 bmse000055 9 4 1 4.77 1 1 1 1 H66 bmse000055 9 4 2 4.17 1 1 1 1 H64 bmse000055 9 4 2 4.17 1 1 1 1 H61 bmse000055 9 4 2 4.17 1 1 1 1 H60 bmse000055 9 4 2 4.17 1 1 1 1 H56 bmse000055 9 4 2 4.17 1 1 1 1 H57 bmse000055 9 4 2 4.17 1 1 1 1 H54 bmse000055 9 4 2 4.17 1 1 1 1 H55 bmse000055 9 4 2 4.17 1 1 1 1 H62 bmse000055 9 stop_ save_