data_bmse000263 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000263 _Entry.Title NADP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-09 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000263 _Entry.BMRB_internal_directory_name NADP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000263 2 Ian Lewis ? bmse000263 3 Mark Anderson E. bmse000263 4 John Markley L. bmse000263 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 bmse000263 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000263 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 bmse000263 '1H chemical shifts' 49 bmse000263 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000263 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000263 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000263 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000263 5 . . 2008-03-27 2006-04-13 update BMRB 'Removed bad HH_tocsy data' bmse000263 6 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000263 7 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000263 8 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000263 9 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000263 10 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000263 11 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000263 12 . . 2011-01-31 2006-04-13 update BMRB ; Reset Formula, Formula_weight, Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C, Formula_mono_iso_wt_15N, Formula_mono_iso_wt_13C_15N ; bmse000263 13 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000263 14 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000263 15 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000263 16 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000263 17 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000263 18 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000263 19 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165069 to database loop' bmse000263 20 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000263 21 . . 2012-11-09 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000263 22 . . 2012-11-09 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000263 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000263 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000263 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000263 _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. bmse000263 1 2 T. Barrett T. ? bmse000263 1 3 D. Benson D. A. bmse000263 1 4 S. Bryant S. H. bmse000263 1 5 K. Canese K. ? bmse000263 1 6 V. Chetvenin V. ? bmse000263 1 7 D. Church D. M. bmse000263 1 8 M. DiCuccio M. ? bmse000263 1 9 R. Edgar R. ? bmse000263 1 10 S. Federhen S. ? bmse000263 1 11 L. Geer L. Y. bmse000263 1 12 W. Helmberg W. ? bmse000263 1 13 Y. Kapustin Y. ? bmse000263 1 14 D. Kenton D. L. bmse000263 1 15 O. Khovayko O. ? bmse000263 1 16 D. Lipman D. J. bmse000263 1 17 T. Madden T. L. bmse000263 1 18 D. Maglott D. R. bmse000263 1 19 J. Ostell J. ? bmse000263 1 20 K. Pruitt K. D. bmse000263 1 21 G. Schuler G. D. bmse000263 1 22 L. Schriml L. M. bmse000263 1 23 E. Sequeira E. ? bmse000263 1 24 S. Sherry S. T. bmse000263 1 25 K. Sirotkin K. ? bmse000263 1 26 A. Souvorov A. ? bmse000263 1 27 G. Starchenko G. ? bmse000263 1 28 T. Suzek T. O. bmse000263 1 29 R. Tatusov R. ? bmse000263 1 30 T. Tatusova T. A. bmse000263 1 31 L. Bagner L. ? bmse000263 1 32 E. Yaschenko E. ? bmse000263 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000263 _Assembly.ID 1 _Assembly.Name NADP+ _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 NADP 1 $NADP yes native no no bmse000263 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NADP _Entity.Sf_category entity _Entity.Sf_framecode NADP _Entity.Entry_ID bmse000263 _Entity.ID 1 _Entity.Name NADP+ _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 bmse000263 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 bmse000263 _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 $NADP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000263 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 bmse000263 _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 $NADP 'chemical synthesis' bmse000263 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 bmse000263 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NADP+ _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H29 N7 O17 P3 +' _Chem_comp.Formula_weight 744.412943 _Chem_comp.Formula_mono_iso_wt_nat 744.083277073 _Chem_comp.Formula_mono_iso_wt_13C 765.1537286668 _Chem_comp.Formula_mono_iso_wt_15N 751.0625213254 _Chem_comp.Formula_mono_iso_wt_13C_15N 772.1329729192 _Chem_comp.Image_file_name bmse000263.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000263.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 'beta-Nicotinamide adenine dinucleotide phosphate' synonym bmse000263 1 ; Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5',5'-ester with adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), inner salt ; synonym bmse000263 1 'Cozymase II' synonym bmse000263 1 'Nicotinamide adenine dinucleotide phosphate' synonym bmse000263 1 'NAD phosphate' synonym bmse000263 1 'Nadide phosphate' synonym bmse000263 1 'Codehydrase II' synonym bmse000263 1 ; Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt ; synonym bmse000263 1 ; Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'->'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt ; synonym bmse000263 1 NADP+ synonym bmse000263 1 'TPN (nucleotide)' synonym bmse000263 1 'Coenzyme II' synonym bmse000263 1 TPN synonym bmse000263 1 'Codehydrogenase II' synonym bmse000263 1 NADP synonym bmse000263 1 'Triphosphopyridine nucleotide' synonym bmse000263 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/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; INCHI na na bmse000263 1 InChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHI ALATIS 3.003 bmse000263 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,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid ; IUPAC bmse000263 1 ; [(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000263 1 ; [(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000263 1 ; [(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_CAS bmse000263 1 ; [(2R,3R,4S,5S)-5-[[[[(2S,3S,4R,5R)-5-(5-aminocarbonylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000263 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical ; C1=CC(=C[N+](=C1)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)C(=O)N ; bmse000263 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 P47 P 7.9770 1.0259 1 bmse000263 1 P48 P 9.2621 -0.1353 2 bmse000263 1 P46 P 13.5257 -3.7428 3 bmse000263 1 O45 O 8.9548 0.8163 4 bmse000263 1 O40 O 6.9992 1.2355 5 bmse000263 1 O41 O 9.5695 -1.0869 6 bmse000263 1 O44 O 12.6115 -4.1479 7 bmse000263 1 O36 O 8.1866 2.0037 8 bmse000263 1 O38 O 8.3106 -0.4427 9 bmse000263 1 O33 O 14.4400 -3.3376 10 bmse000263 1 O34 O 13.9309 -4.6570 11 bmse000263 1 O31 O 3.1903 1.8252 12 bmse000263 1 O29 O 5.0726 0.7341 13 bmse000263 1 O30 O 12.6152 -1.9724 14 bmse000263 1 O42 O 5.3089 3.3109 15 bmse000263 1 O43 O 10.2655 -3.0561 16 bmse000263 1 O37 O 7.7674 0.0481 17 bmse000263 1 O39 O 10.2137 0.1721 18 bmse000263 1 O35 O 13.1206 -2.8285 19 bmse000263 1 O32 O 4.5783 6.8040 20 bmse000263 1 N23 N 2.9320 7.3421 21 bmse000263 1 N22 N 8.7290 -7.6214 22 bmse000263 1 N27 N 3.6463 3.9524 23 bmse000263 1 N28 N 10.5412 -4.8167 24 bmse000263 1 N26 N 10.5412 -6.4261 25 bmse000263 1 N24 N 7.8629 -6.1214 26 bmse000263 1 N25 N 8.7290 -4.6214 27 bmse000263 1 C5 C 6.6918 2.1871 28 bmse000263 1 C6 C 10.5473 -1.2965 29 bmse000263 1 C20 C 4.3142 3.2081 30 bmse000263 1 C21 C 10.8519 -3.8661 31 bmse000263 1 C10 C 5.7140 2.3967 32 bmse000263 1 C11 C 10.8547 -2.2481 33 bmse000263 1 C15 C 4.1046 2.2303 34 bmse000263 1 C16 C 11.8035 -3.5588 35 bmse000263 1 C13 C 4.9697 1.7288 36 bmse000263 1 C14 C 11.8052 -2.5588 37 bmse000263 1 C18 C 3.5998 6.5978 38 bmse000263 1 C17 C 8.7290 -6.6214 39 bmse000263 1 C19 C 9.5950 -5.1214 40 bmse000263 1 C12 C 9.5950 -6.1214 41 bmse000263 1 C9 C 3.2892 5.6472 42 bmse000263 1 C8 C 11.1248 -5.6214 43 bmse000263 1 C7 C 7.8629 -5.1214 44 bmse000263 1 C4 C 3.9570 4.9029 45 bmse000263 1 C3 C 2.6678 3.7462 46 bmse000263 1 C2 C 2.3107 5.4410 47 bmse000263 1 C1 C 2.0000 4.4905 48 bmse000263 1 H76 H 8.7766 2.1942 49 bmse000263 1 H77 H 8.1806 -1.0489 50 bmse000263 1 H75 H 14.5474 -4.7229 51 bmse000263 1 H74 H 14.9409 -3.7029 52 bmse000263 1 H73 H 3.1245 1.2087 53 bmse000263 1 H71 H 4.5703 0.3706 54 bmse000263 1 H72 H 12.5515 -1.3557 55 bmse000263 1 H69 H 2.3253 7.2142 56 bmse000263 1 H70 H 3.1246 7.9314 57 bmse000263 1 H67 H 8.1920 -7.9314 58 bmse000263 1 H68 H 9.2659 -7.9314 59 bmse000263 1 H53 H 7.3060 2.2723 60 bmse000263 1 H54 H 6.7145 2.8067 61 bmse000263 1 H55 H 11.1614 -1.2113 62 bmse000263 1 H56 H 10.5700 -0.6769 63 bmse000263 1 H65 H 4.5374 3.7866 64 bmse000263 1 H66 H 11.2895 -4.3053 65 bmse000263 1 H59 H 6.1051 2.8778 66 bmse000263 1 H60 H 10.2425 -2.1501 67 bmse000263 1 H63 H 3.6234 2.6213 68 bmse000263 1 H64 H 11.7054 -4.1710 69 bmse000263 1 H61 H 5.5482 1.5056 70 bmse000263 1 H62 H 12.3571 -2.8412 71 bmse000263 1 H58 H 11.7448 -5.6214 72 bmse000263 1 H57 H 7.3260 -4.8114 73 bmse000263 1 H52 H 4.5637 5.0308 74 bmse000263 1 H51 H 2.4752 3.1569 75 bmse000263 1 H50 H 1.8966 5.9025 76 bmse000263 1 H49 H 1.3933 4.3626 77 bmse000263 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P47 P1 BMRB bmse000263 1 P48 P2 BMRB bmse000263 1 P46 P3 BMRB bmse000263 1 O45 O4 BMRB bmse000263 1 O40 O5 BMRB bmse000263 1 O41 O6 BMRB bmse000263 1 O44 O7 BMRB bmse000263 1 O36 O8 BMRB bmse000263 1 O38 O9 BMRB bmse000263 1 O33 O10 BMRB bmse000263 1 O34 O11 BMRB bmse000263 1 O31 O12 BMRB bmse000263 1 O29 O13 BMRB bmse000263 1 O30 O14 BMRB bmse000263 1 O42 O15 BMRB bmse000263 1 O43 O16 BMRB bmse000263 1 O37 O17 BMRB bmse000263 1 O39 O18 BMRB bmse000263 1 O35 O19 BMRB bmse000263 1 O32 O20 BMRB bmse000263 1 N23 N21 BMRB bmse000263 1 N22 N22 BMRB bmse000263 1 N27 N23 BMRB bmse000263 1 N28 N24 BMRB bmse000263 1 N26 N25 BMRB bmse000263 1 N24 N26 BMRB bmse000263 1 N25 N27 BMRB bmse000263 1 C5 C28 BMRB bmse000263 1 C6 C29 BMRB bmse000263 1 C20 C30 BMRB bmse000263 1 C21 C31 BMRB bmse000263 1 C10 C32 BMRB bmse000263 1 C11 C33 BMRB bmse000263 1 C15 C34 BMRB bmse000263 1 C16 C35 BMRB bmse000263 1 C13 C36 BMRB bmse000263 1 C14 C37 BMRB bmse000263 1 C18 C38 BMRB bmse000263 1 C17 C39 BMRB bmse000263 1 C19 C40 BMRB bmse000263 1 C12 C41 BMRB bmse000263 1 C9 C42 BMRB bmse000263 1 C8 C43 BMRB bmse000263 1 C7 C44 BMRB bmse000263 1 C4 C45 BMRB bmse000263 1 C3 C46 BMRB bmse000263 1 C2 C47 BMRB bmse000263 1 C1 C48 BMRB bmse000263 1 H76 H49 BMRB bmse000263 1 H77 H50 BMRB bmse000263 1 H75 H51 BMRB bmse000263 1 H74 H52 BMRB bmse000263 1 H73 H53 BMRB bmse000263 1 H71 H54 BMRB bmse000263 1 H72 H55 BMRB bmse000263 1 H69 H56 BMRB bmse000263 1 H70 H57 BMRB bmse000263 1 H67 H58 BMRB bmse000263 1 H68 H59 BMRB bmse000263 1 H53 H60 BMRB bmse000263 1 H54 H61 BMRB bmse000263 1 H55 H62 BMRB bmse000263 1 H56 H63 BMRB bmse000263 1 H65 H64 BMRB bmse000263 1 H66 H65 BMRB bmse000263 1 H59 H66 BMRB bmse000263 1 H60 H67 BMRB bmse000263 1 H63 H68 BMRB bmse000263 1 H64 H69 BMRB bmse000263 1 H61 H70 BMRB bmse000263 1 H62 H71 BMRB bmse000263 1 H58 H72 BMRB bmse000263 1 H57 H73 BMRB bmse000263 1 H52 H74 BMRB bmse000263 1 H51 H75 BMRB bmse000263 1 H50 H76 BMRB bmse000263 1 H49 H77 BMRB bmse000263 1 P47 P47 ALATIS bmse000263 1 P48 P48 ALATIS bmse000263 1 P46 P46 ALATIS bmse000263 1 O45 O45 ALATIS bmse000263 1 O40 O40 ALATIS bmse000263 1 O41 O41 ALATIS bmse000263 1 O44 O44 ALATIS bmse000263 1 O36 O36 ALATIS bmse000263 1 O38 O38 ALATIS bmse000263 1 O33 O33 ALATIS bmse000263 1 O34 O34 ALATIS bmse000263 1 O31 O31 ALATIS bmse000263 1 O29 O29 ALATIS bmse000263 1 O30 O30 ALATIS bmse000263 1 O42 O42 ALATIS bmse000263 1 O43 O43 ALATIS bmse000263 1 O37 O37 ALATIS bmse000263 1 O39 O39 ALATIS bmse000263 1 O35 O35 ALATIS bmse000263 1 O32 O32 ALATIS bmse000263 1 N23 N23 ALATIS bmse000263 1 N22 N22 ALATIS bmse000263 1 N27 N27 ALATIS bmse000263 1 N28 N28 ALATIS bmse000263 1 N26 N26 ALATIS bmse000263 1 N24 N24 ALATIS bmse000263 1 N25 N25 ALATIS bmse000263 1 C5 C5 ALATIS bmse000263 1 C6 C6 ALATIS bmse000263 1 C20 C20 ALATIS bmse000263 1 C21 C21 ALATIS bmse000263 1 C10 C10 ALATIS bmse000263 1 C11 C11 ALATIS bmse000263 1 C15 C15 ALATIS bmse000263 1 C16 C16 ALATIS bmse000263 1 C13 C13 ALATIS bmse000263 1 C14 C14 ALATIS bmse000263 1 C18 C18 ALATIS bmse000263 1 C17 C17 ALATIS bmse000263 1 C19 C19 ALATIS bmse000263 1 C12 C12 ALATIS bmse000263 1 C9 C9 ALATIS bmse000263 1 C8 C8 ALATIS bmse000263 1 C7 C7 ALATIS bmse000263 1 C4 C4 ALATIS bmse000263 1 C3 C3 ALATIS bmse000263 1 C2 C2 ALATIS bmse000263 1 C1 C1 ALATIS bmse000263 1 H76 H76 ALATIS bmse000263 1 H77 H77 ALATIS bmse000263 1 H75 H75 ALATIS bmse000263 1 H74 H74 ALATIS bmse000263 1 H73 H73 ALATIS bmse000263 1 H71 H71 ALATIS bmse000263 1 H72 H72 ALATIS bmse000263 1 H69 H69 ALATIS bmse000263 1 H70 H70 ALATIS bmse000263 1 H67 H67 ALATIS bmse000263 1 H68 H68 ALATIS bmse000263 1 H53 H53 ALATIS bmse000263 1 H54 H54 ALATIS bmse000263 1 H55 H55 ALATIS bmse000263 1 H56 H56 ALATIS bmse000263 1 H65 H65 ALATIS bmse000263 1 H66 H66 ALATIS bmse000263 1 H59 H59 ALATIS bmse000263 1 H60 H60 ALATIS bmse000263 1 H63 H63 ALATIS bmse000263 1 H64 H64 ALATIS bmse000263 1 H61 H61 ALATIS bmse000263 1 H62 H62 ALATIS bmse000263 1 H58 H58 ALATIS bmse000263 1 H57 H57 ALATIS bmse000263 1 H52 H52 ALATIS bmse000263 1 H51 H51 ALATIS bmse000263 1 H50 H50 ALATIS bmse000263 1 H49 H49 ALATIS bmse000263 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 P47 O45 bmse000263 1 2 covalent SING P47 O40 bmse000263 1 3 covalent SING P47 O36 bmse000263 1 4 covalent DOUB P47 O37 bmse000263 1 5 covalent SING P48 O45 bmse000263 1 6 covalent SING P48 O41 bmse000263 1 7 covalent SING P48 O38 bmse000263 1 8 covalent DOUB P48 O39 bmse000263 1 9 covalent SING P46 O44 bmse000263 1 10 covalent SING P46 O33 bmse000263 1 11 covalent SING P46 O34 bmse000263 1 12 covalent DOUB P46 O35 bmse000263 1 13 covalent SING O40 C5 bmse000263 1 14 covalent SING O41 C6 bmse000263 1 15 covalent SING C16 O44 bmse000263 1 16 covalent SING O36 H76 bmse000263 1 17 covalent SING O38 H77 bmse000263 1 18 covalent SING O33 H74 bmse000263 1 19 covalent SING O34 H75 bmse000263 1 20 covalent SING C15 O31 bmse000263 1 21 covalent SING O31 H73 bmse000263 1 22 covalent SING C13 O29 bmse000263 1 23 covalent SING O29 H71 bmse000263 1 24 covalent SING C14 O30 bmse000263 1 25 covalent SING O30 H72 bmse000263 1 26 covalent SING O42 C20 bmse000263 1 27 covalent SING O42 C10 bmse000263 1 28 covalent SING O43 C21 bmse000263 1 29 covalent SING O43 C11 bmse000263 1 30 covalent DOUB O32 C18 bmse000263 1 31 covalent SING N23 C18 bmse000263 1 32 covalent SING N23 H69 bmse000263 1 33 covalent SING N23 H70 bmse000263 1 34 covalent SING N22 C17 bmse000263 1 35 covalent SING N22 H67 bmse000263 1 36 covalent SING N22 H68 bmse000263 1 37 covalent SING C20 N27 bmse000263 1 38 covalent SING N27 C4 bmse000263 1 39 covalent DOUB N27 C3 bmse000263 1 40 covalent SING C21 N28 bmse000263 1 41 covalent SING N28 C19 bmse000263 1 42 covalent SING N28 C8 bmse000263 1 43 covalent SING N26 C12 bmse000263 1 44 covalent DOUB N26 C8 bmse000263 1 45 covalent SING N24 C17 bmse000263 1 46 covalent DOUB N24 C7 bmse000263 1 47 covalent DOUB N25 C19 bmse000263 1 48 covalent SING N25 C7 bmse000263 1 49 covalent SING C10 C5 bmse000263 1 50 covalent SING C5 H53 bmse000263 1 51 covalent SING C5 H54 bmse000263 1 52 covalent SING C11 C6 bmse000263 1 53 covalent SING C6 H55 bmse000263 1 54 covalent SING C6 H56 bmse000263 1 55 covalent SING C20 C15 bmse000263 1 56 covalent SING C20 H65 bmse000263 1 57 covalent SING C21 C16 bmse000263 1 58 covalent SING C21 H66 bmse000263 1 59 covalent SING C10 C13 bmse000263 1 60 covalent SING C10 H59 bmse000263 1 61 covalent SING C11 C14 bmse000263 1 62 covalent SING C11 H60 bmse000263 1 63 covalent SING C15 C13 bmse000263 1 64 covalent SING C15 H63 bmse000263 1 65 covalent SING C16 C14 bmse000263 1 66 covalent SING C16 H64 bmse000263 1 67 covalent SING C13 H61 bmse000263 1 68 covalent SING C14 H62 bmse000263 1 69 covalent SING C18 C9 bmse000263 1 70 covalent DOUB C17 C12 bmse000263 1 71 covalent SING C19 C12 bmse000263 1 72 covalent DOUB C9 C4 bmse000263 1 73 covalent SING C9 C2 bmse000263 1 74 covalent SING C8 H58 bmse000263 1 75 covalent SING C7 H57 bmse000263 1 76 covalent SING C4 H52 bmse000263 1 77 covalent SING C3 C1 bmse000263 1 78 covalent SING C3 H51 bmse000263 1 79 covalent DOUB C2 C1 bmse000263 1 80 covalent SING C2 H50 bmse000263 1 81 covalent SING C1 H49 bmse000263 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 85165069 sid NADP+ 'matching entry' bmse000263 1 no PubChem 148688 sid NADP+ 'matching entry' bmse000263 1 no PubChem 3308 sid NADP+ 'matching entry' bmse000263 1 no PubChem 5885 cid NADP+ 'matching entry' bmse000263 1 no KEGG C00006 'compound ID' NADP+ 'matching entry' bmse000263 1 no ChemIDplus 000053598 ? NADP+ 'matching entry' bmse000263 1 no 'CAS Registry' 53-59-8 'registry number' NADP+ 'matching entry' bmse000263 1 no 'CAS Registry' 27678-67-7 'registry number' NADP+ 'matching entry' bmse000263 1 no 'CAS Registry' 10213-33-9 'registry number' NADP+ 'matching entry' bmse000263 1 no 'CAS Registry' 162195-92-8 'registry number' NADP+ 'matching entry' bmse000263 1 no 'CAS Registry' 25158-33-2 'registry number' NADP+ 'matching entry' bmse000263 1 no EINECS 200-178-1 ? NADP+ 'matching entry' bmse000263 1 no 'Beilstein Handbook Reference' 4-26-00-03672 ? NADP+ 'matching entry' bmse000263 1 no PDB NAP 'Chemical Component' NADP+ 'matching entry' bmse000263 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 bmse000263 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000263 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NADP+ 'natural abundance' 1 $NADP Solute saturated mM Sigma NADP N-3886 bmse000263 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000263 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000263 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000263 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000263 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000263 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000263 1 temperature 298 K bmse000263 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000263 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000263 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000263 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000263 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000263 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000263 2 Processing bmse000263 2 'Data analysis' bmse000263 2 'Peak picking' bmse000263 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000263 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000263 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000263 3 Processing bmse000263 3 'Data analysis' bmse000263 3 'Peak picking' bmse000263 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000263 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000263 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000263 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000263 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000263 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000263 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000263 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000263 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/set01/ 'NMR experiment directory' bmse000263 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000263 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000263 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000263 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000263 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000263 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000263 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000263 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000263 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000263 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000263 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000263 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000263 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000263 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000263 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000263 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000263 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 bmse000263 _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 bmse000263 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000263 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 bmse000263 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000263 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000263 1 3 '1D 13C' 1 $sample_1 bmse000263 1 4 '1D DEPT90' 1 $sample_1 bmse000263 1 5 '1D DEPT135' 1 $sample_1 bmse000263 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000263 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_3 bmse000263 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 C5 C 13 68.219 4 C28 bmse000263 1 2 1 1 1 C5 C 13 67.675 4 C28 bmse000263 1 3 1 1 1 C6 C 13 68.219 4 C29 bmse000263 1 4 1 1 1 C6 C 13 67.675 4 C29 bmse000263 1 5 1 1 1 C20 C 13 89.822 4 C30 bmse000263 1 6 1 1 1 C20 C 13 89.734 4 C30 bmse000263 1 7 1 1 1 C20 C 13 89.254 4 C30 bmse000263 1 8 1 1 1 C20 C 13 89.172 4 C30 bmse000263 1 9 1 1 1 C20 C 13 85.747 4 C30 bmse000263 1 10 1 1 1 C20 C 13 85.658 4 C30 bmse000263 1 11 1 1 1 C20 C 13 80.322 4 C30 bmse000263 1 12 1 1 1 C20 C 13 78.764 4 C30 bmse000263 1 13 1 1 1 C20 C 13 78.722 4 C30 bmse000263 1 14 1 1 1 C20 C 13 73.373 4 C30 bmse000263 1 15 1 1 1 C20 C 13 72.734 4 C30 bmse000263 1 16 1 1 1 C20 C 13 102.729 4 C30 bmse000263 1 17 1 1 1 C21 C 13 89.822 4 C31 bmse000263 1 18 1 1 1 C21 C 13 89.734 4 C31 bmse000263 1 19 1 1 1 C21 C 13 89.254 4 C31 bmse000263 1 20 1 1 1 C21 C 13 89.172 4 C31 bmse000263 1 21 1 1 1 C21 C 13 85.747 4 C31 bmse000263 1 22 1 1 1 C21 C 13 85.658 4 C31 bmse000263 1 23 1 1 1 C21 C 13 80.322 4 C31 bmse000263 1 24 1 1 1 C21 C 13 78.764 4 C31 bmse000263 1 25 1 1 1 C21 C 13 78.722 4 C31 bmse000263 1 26 1 1 1 C21 C 13 73.373 4 C31 bmse000263 1 27 1 1 1 C21 C 13 72.734 4 C31 bmse000263 1 28 1 1 1 C21 C 13 102.729 4 C31 bmse000263 1 29 1 1 1 C10 C 13 89.822 4 C32 bmse000263 1 30 1 1 1 C10 C 13 89.734 4 C32 bmse000263 1 31 1 1 1 C10 C 13 89.254 4 C32 bmse000263 1 32 1 1 1 C10 C 13 89.172 4 C32 bmse000263 1 33 1 1 1 C10 C 13 85.747 4 C32 bmse000263 1 34 1 1 1 C10 C 13 85.658 4 C32 bmse000263 1 35 1 1 1 C10 C 13 80.322 4 C32 bmse000263 1 36 1 1 1 C10 C 13 78.764 4 C32 bmse000263 1 37 1 1 1 C10 C 13 78.722 4 C32 bmse000263 1 38 1 1 1 C10 C 13 73.373 4 C32 bmse000263 1 39 1 1 1 C10 C 13 72.734 4 C32 bmse000263 1 40 1 1 1 C11 C 13 89.822 4 C33 bmse000263 1 41 1 1 1 C11 C 13 89.734 4 C33 bmse000263 1 42 1 1 1 C11 C 13 89.254 4 C33 bmse000263 1 43 1 1 1 C11 C 13 89.172 4 C33 bmse000263 1 44 1 1 1 C11 C 13 85.747 4 C33 bmse000263 1 45 1 1 1 C11 C 13 85.658 4 C33 bmse000263 1 46 1 1 1 C11 C 13 80.322 4 C33 bmse000263 1 47 1 1 1 C11 C 13 78.764 4 C33 bmse000263 1 48 1 1 1 C11 C 13 78.722 4 C33 bmse000263 1 49 1 1 1 C11 C 13 73.373 4 C33 bmse000263 1 50 1 1 1 C11 C 13 72.734 4 C33 bmse000263 1 51 1 1 1 C15 C 13 89.822 4 C34 bmse000263 1 52 1 1 1 C15 C 13 89.734 4 C34 bmse000263 1 53 1 1 1 C15 C 13 89.254 4 C34 bmse000263 1 54 1 1 1 C15 C 13 89.172 4 C34 bmse000263 1 55 1 1 1 C15 C 13 85.747 4 C34 bmse000263 1 56 1 1 1 C15 C 13 85.658 4 C34 bmse000263 1 57 1 1 1 C15 C 13 80.322 4 C34 bmse000263 1 58 1 1 1 C15 C 13 78.764 4 C34 bmse000263 1 59 1 1 1 C15 C 13 78.722 4 C34 bmse000263 1 60 1 1 1 C15 C 13 73.373 4 C34 bmse000263 1 61 1 1 1 C15 C 13 72.734 4 C34 bmse000263 1 62 1 1 1 C16 C 13 89.822 4 C35 bmse000263 1 63 1 1 1 C16 C 13 89.734 4 C35 bmse000263 1 64 1 1 1 C16 C 13 89.254 4 C35 bmse000263 1 65 1 1 1 C16 C 13 89.172 4 C35 bmse000263 1 66 1 1 1 C16 C 13 85.747 4 C35 bmse000263 1 67 1 1 1 C16 C 13 85.658 4 C35 bmse000263 1 68 1 1 1 C16 C 13 80.322 4 C35 bmse000263 1 69 1 1 1 C16 C 13 78.764 4 C35 bmse000263 1 70 1 1 1 C16 C 13 78.722 4 C35 bmse000263 1 71 1 1 1 C16 C 13 73.373 4 C35 bmse000263 1 72 1 1 1 C16 C 13 72.734 4 C35 bmse000263 1 73 1 1 1 C13 C 13 89.822 4 C36 bmse000263 1 74 1 1 1 C13 C 13 89.734 4 C36 bmse000263 1 75 1 1 1 C13 C 13 89.254 4 C36 bmse000263 1 76 1 1 1 C13 C 13 89.172 4 C36 bmse000263 1 77 1 1 1 C13 C 13 85.747 4 C36 bmse000263 1 78 1 1 1 C13 C 13 85.658 4 C36 bmse000263 1 79 1 1 1 C13 C 13 80.322 4 C36 bmse000263 1 80 1 1 1 C13 C 13 78.764 4 C36 bmse000263 1 81 1 1 1 C13 C 13 78.722 4 C36 bmse000263 1 82 1 1 1 C13 C 13 73.373 4 C36 bmse000263 1 83 1 1 1 C13 C 13 72.734 4 C36 bmse000263 1 84 1 1 1 C14 C 13 89.822 4 C37 bmse000263 1 85 1 1 1 C14 C 13 89.734 4 C37 bmse000263 1 86 1 1 1 C14 C 13 89.254 4 C37 bmse000263 1 87 1 1 1 C14 C 13 89.172 4 C37 bmse000263 1 88 1 1 1 C14 C 13 85.747 4 C37 bmse000263 1 89 1 1 1 C14 C 13 85.658 4 C37 bmse000263 1 90 1 1 1 C14 C 13 80.322 4 C37 bmse000263 1 91 1 1 1 C14 C 13 78.764 4 C37 bmse000263 1 92 1 1 1 C14 C 13 78.722 4 C37 bmse000263 1 93 1 1 1 C14 C 13 73.373 4 C37 bmse000263 1 94 1 1 1 C14 C 13 72.734 4 C37 bmse000263 1 95 1 1 1 C18 C 13 167.850 1 C38 bmse000263 1 96 1 1 1 C17 C 13 158.115 1 C39 bmse000263 1 97 1 1 1 C19 C 13 151.676 1 C40 bmse000263 1 98 1 1 1 C12 C 13 121.161 1 C41 bmse000263 1 99 1 1 1 C9 C 13 136.304 1 C42 bmse000263 1 100 1 1 1 C8 C 13 142.889 4 C43 bmse000263 1 101 1 1 1 C8 C 13 142.548 4 C43 bmse000263 1 102 1 1 1 C7 C 13 155.428 1 C44 bmse000263 1 103 1 1 1 C4 C 13 142.889 4 C45 bmse000263 1 104 1 1 1 C4 C 13 142.548 4 C45 bmse000263 1 105 1 1 1 C3 C 13 148.375 4 C46 bmse000263 1 106 1 1 1 C3 C 13 145.017 4 C46 bmse000263 1 107 1 1 1 C2 C 13 148.375 4 C47 bmse000263 1 108 1 1 1 C2 C 13 145.017 4 C47 bmse000263 1 109 1 1 1 C1 C 13 131.345 1 C48 bmse000263 1 110 1 1 1 H53 H 1 4.297 4 H60 bmse000263 1 111 1 1 1 H53 H 1 4.208 4 H60 bmse000263 1 112 1 1 1 H54 H 1 4.297 4 H61 bmse000263 1 113 1 1 1 H54 H 1 4.208 4 H61 bmse000263 1 114 1 1 1 H55 H 1 4.297 4 H62 bmse000263 1 115 1 1 1 H55 H 1 4.208 4 H62 bmse000263 1 116 1 1 1 H56 H 1 4.297 4 H63 bmse000263 1 117 1 1 1 H56 H 1 4.208 4 H63 bmse000263 1 118 1 1 1 H65 H 1 6.019 4 H64 bmse000263 1 119 1 1 1 H66 H 1 4.958 4 H65 bmse000263 1 120 1 1 1 H66 H 1 4.603 4 H65 bmse000263 1 121 1 1 1 H66 H 1 4.468 4 H65 bmse000263 1 122 1 1 1 H66 H 1 4.380 4 H65 bmse000263 1 123 1 1 1 H66 H 1 6.087 4 H65 bmse000263 1 124 1 1 1 H66 H 1 6.019 4 H65 bmse000263 1 125 1 1 1 H59 H 1 4.958 4 H66 bmse000263 1 126 1 1 1 H59 H 1 4.603 4 H66 bmse000263 1 127 1 1 1 H59 H 1 4.468 4 H66 bmse000263 1 128 1 1 1 H59 H 1 4.380 4 H66 bmse000263 1 129 1 1 1 H60 H 1 4.958 4 H67 bmse000263 1 130 1 1 1 H60 H 1 4.603 4 H67 bmse000263 1 131 1 1 1 H60 H 1 4.468 4 H67 bmse000263 1 132 1 1 1 H60 H 1 4.380 4 H67 bmse000263 1 133 1 1 1 H63 H 1 4.958 4 H68 bmse000263 1 134 1 1 1 H63 H 1 4.603 4 H68 bmse000263 1 135 1 1 1 H63 H 1 4.468 4 H68 bmse000263 1 136 1 1 1 H63 H 1 4.380 4 H68 bmse000263 1 137 1 1 1 H64 H 1 4.958 4 H69 bmse000263 1 138 1 1 1 H64 H 1 4.603 4 H69 bmse000263 1 139 1 1 1 H64 H 1 4.468 4 H69 bmse000263 1 140 1 1 1 H64 H 1 4.380 4 H69 bmse000263 1 141 1 1 1 H61 H 1 4.958 4 H70 bmse000263 1 142 1 1 1 H61 H 1 4.603 4 H70 bmse000263 1 143 1 1 1 H61 H 1 4.468 4 H70 bmse000263 1 144 1 1 1 H61 H 1 4.380 4 H70 bmse000263 1 145 1 1 1 H62 H 1 4.958 4 H71 bmse000263 1 146 1 1 1 H62 H 1 4.603 4 H71 bmse000263 1 147 1 1 1 H62 H 1 4.468 4 H71 bmse000263 1 148 1 1 1 H62 H 1 4.380 4 H71 bmse000263 1 149 1 1 1 H58 H 1 9.281 4 H72 bmse000263 1 150 1 1 1 H58 H 1 8.406 4 H72 bmse000263 1 151 1 1 1 H57 H 1 8.125 1 H73 bmse000263 1 152 1 1 1 H52 H 1 9.281 4 H74 bmse000263 1 153 1 1 1 H52 H 1 8.406 4 H74 bmse000263 1 154 1 1 1 H51 H 1 9.093 4 H75 bmse000263 1 155 1 1 1 H51 H 1 8.802 4 H75 bmse000263 1 156 1 1 1 H50 H 1 9.093 4 H76 bmse000263 1 157 1 1 1 H50 H 1 8.802 4 H76 bmse000263 1 158 1 1 1 H49 H 1 8.171 1 H77 bmse000263 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000263 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000263 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000263 1 3 $software_3 bmse000263 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000263 1 2 bmse000263 1 3 bmse000263 1 4 bmse000263 1 5 bmse000263 1 6 bmse000263 1 7 bmse000263 1 8 bmse000263 1 9 bmse000263 1 10 bmse000263 1 11 bmse000263 1 12 bmse000263 1 13 bmse000263 1 14 bmse000263 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000263 1 2 1 0.5 integration bmse000263 1 3 1 0.5 integration bmse000263 1 4 1 0.5 integration bmse000263 1 5 1 0.5 integration bmse000263 1 6 1 0.5 integration bmse000263 1 7 1 0.5 integration bmse000263 1 8 1 0.5 integration bmse000263 1 9 1 0.5 integration bmse000263 1 10 1 0.5 integration bmse000263 1 11 3 0.5 integration bmse000263 1 12 3 0.5 integration bmse000263 1 13 3 0.5 integration bmse000263 1 14 3 0.5 integration bmse000263 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.281 s bmse000263 1 2 1 9.093 d bmse000263 1 3 1 8.802 d bmse000263 1 4 1 8.406 s bmse000263 1 5 1 8.171 t bmse000263 1 6 1 8.125 s bmse000263 1 7 1 6.087 d bmse000263 1 8 1 6.019 d bmse000263 1 9 1 4.958 q bmse000263 1 10 1 4.603 t bmse000263 1 11 1 4.468 m bmse000263 1 12 1 4.38 m bmse000263 1 13 1 4.297 m bmse000263 1 14 1 4.208 m bmse000263 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 9.281 1 1 1 1 H58 bmse000263 1 1 1 9.281 1 1 1 1 H52 bmse000263 1 2 1 9.093 1 1 1 1 H51 bmse000263 1 2 1 9.093 1 1 1 1 H50 bmse000263 1 3 1 8.802 1 1 1 1 H51 bmse000263 1 3 1 8.802 1 1 1 1 H50 bmse000263 1 4 1 8.406 1 1 1 1 H58 bmse000263 1 4 1 8.406 1 1 1 1 H52 bmse000263 1 5 1 8.171 1 1 1 1 H49 bmse000263 1 6 1 8.125 1 1 1 1 H57 bmse000263 1 7 1 6.087 1 1 1 1 H66 bmse000263 1 7 1 6.087 1 1 1 1 H59 bmse000263 1 7 1 6.087 1 1 1 1 H60 bmse000263 1 7 1 6.087 1 1 1 1 H63 bmse000263 1 7 1 6.087 1 1 1 1 H64 bmse000263 1 7 1 6.087 1 1 1 1 H61 bmse000263 1 7 1 6.087 1 1 1 1 H62 bmse000263 1 8 1 6.019 1 1 1 1 H65 bmse000263 1 8 1 6.019 1 1 1 1 H66 bmse000263 1 9 1 4.958 1 1 1 1 H59 bmse000263 1 9 1 4.958 1 1 1 1 H60 bmse000263 1 9 1 4.958 1 1 1 1 H63 bmse000263 1 9 1 4.958 1 1 1 1 H64 bmse000263 1 9 1 4.958 1 1 1 1 H61 bmse000263 1 9 1 4.958 1 1 1 1 H62 bmse000263 1 10 1 4.603 1 1 1 1 H59 bmse000263 1 10 1 4.603 1 1 1 1 H60 bmse000263 1 10 1 4.603 1 1 1 1 H63 bmse000263 1 10 1 4.603 1 1 1 1 H64 bmse000263 1 10 1 4.603 1 1 1 1 H61 bmse000263 1 10 1 4.603 1 1 1 1 H62 bmse000263 1 11 1 4.468 1 1 1 1 H59 bmse000263 1 11 1 4.468 1 1 1 1 H60 bmse000263 1 11 1 4.468 1 1 1 1 H63 bmse000263 1 11 1 4.468 1 1 1 1 H64 bmse000263 1 11 1 4.468 1 1 1 1 H61 bmse000263 1 11 1 4.468 1 1 1 1 H62 bmse000263 1 12 1 4.38 1 1 1 1 H59 bmse000263 1 12 1 4.38 1 1 1 1 H60 bmse000263 1 12 1 4.38 1 1 1 1 H63 bmse000263 1 12 1 4.38 1 1 1 1 H64 bmse000263 1 12 1 4.38 1 1 1 1 H61 bmse000263 1 12 1 4.38 1 1 1 1 H62 bmse000263 1 13 1 4.297 1 1 1 1 H53 bmse000263 1 13 1 4.297 1 1 1 1 H54 bmse000263 1 13 1 4.297 1 1 1 1 H55 bmse000263 1 13 1 4.297 1 1 1 1 H56 bmse000263 1 14 1 4.208 1 1 1 1 H53 bmse000263 1 14 1 4.208 1 1 1 1 H54 bmse000263 1 14 1 4.208 1 1 1 1 H55 bmse000263 1 14 1 4.208 1 1 1 1 H56 bmse000263 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000263 1 2 bmse000263 1 3 bmse000263 1 4 bmse000263 1 5 bmse000263 1 6 bmse000263 1 7 bmse000263 1 8 bmse000263 1 9 bmse000263 1 10 bmse000263 1 11 bmse000263 1 12 bmse000263 1 13 bmse000263 1 14 bmse000263 1 15 bmse000263 1 16 bmse000263 1 17 bmse000263 1 18 bmse000263 1 19 bmse000263 1 20 bmse000263 1 21 bmse000263 1 22 bmse000263 1 23 bmse000263 1 24 bmse000263 1 25 bmse000263 1 26 bmse000263 1 27 bmse000263 1 28 bmse000263 1 29 bmse000263 1 30 bmse000263 1 31 bmse000263 1 32 bmse000263 1 33 bmse000263 1 34 bmse000263 1 35 bmse000263 1 36 bmse000263 1 37 bmse000263 1 38 bmse000263 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 162922 Height bmse000263 1 2 92880 Height bmse000263 1 3 93957 Height bmse000263 1 4 83759 Height bmse000263 1 5 87215 Height bmse000263 1 6 223707 Height bmse000263 1 7 63228 Height bmse000263 1 8 86373 Height bmse000263 1 9 59069 Height bmse000263 1 10 208201 Height bmse000263 1 11 115359 Height bmse000263 1 12 115272 Height bmse000263 1 13 109469 Height bmse000263 1 14 110088 Height bmse000263 1 15 45400 Height bmse000263 1 16 80933 Height bmse000263 1 17 82699 Height bmse000263 1 18 50141 Height bmse000263 1 19 74319 Height bmse000263 1 20 119568 Height bmse000263 1 21 68338 Height bmse000263 1 22 111868 Height bmse000263 1 23 58060 Height bmse000263 1 24 115244 Height bmse000263 1 25 80399 Height bmse000263 1 26 100170 Height bmse000263 1 27 99888 Height bmse000263 1 28 88543 Height bmse000263 1 29 85274 Height bmse000263 1 30 53679 Height bmse000263 1 31 92917 Height bmse000263 1 32 85894 Height bmse000263 1 33 83055 Height bmse000263 1 34 92485 Height bmse000263 1 35 89887 Height bmse000263 1 36 73734 Height bmse000263 1 37 68048 Height bmse000263 1 38 53465 Height bmse000263 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 9.282 bmse000263 1 2 1 9.101 bmse000263 1 3 1 9.086 bmse000263 1 4 1 8.812 bmse000263 1 5 1 8.792 bmse000263 1 6 1 8.406 bmse000263 1 7 1 8.189 bmse000263 1 8 1 8.170 bmse000263 1 9 1 8.153 bmse000263 1 10 1 8.126 bmse000263 1 11 1 6.093 bmse000263 1 12 1 6.081 bmse000263 1 13 1 6.026 bmse000263 1 14 1 6.013 bmse000263 1 15 1 4.978 bmse000263 1 16 1 4.964 bmse000263 1 17 1 4.948 bmse000263 1 18 1 4.935 bmse000263 1 19 1 4.613 bmse000263 1 20 1 4.601 bmse000263 1 21 1 4.589 bmse000263 1 22 1 4.487 bmse000263 1 23 1 4.460 bmse000263 1 24 1 4.448 bmse000263 1 25 1 4.435 bmse000263 1 26 1 4.404 bmse000263 1 27 1 4.398 bmse000263 1 28 1 4.387 bmse000263 1 29 1 4.361 bmse000263 1 30 1 4.312 bmse000263 1 31 1 4.294 bmse000263 1 32 1 4.284 bmse000263 1 33 1 4.217 bmse000263 1 34 1 4.207 bmse000263 1 35 1 4.197 bmse000263 1 36 1 4.187 bmse000263 1 37 1 4.180 bmse000263 1 38 1 4.169 bmse000263 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000263 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000263 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000263 2 3 $software_3 bmse000263 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000263 2 2 bmse000263 2 3 bmse000263 2 4 bmse000263 2 5 bmse000263 2 6 bmse000263 2 7 bmse000263 2 8 bmse000263 2 9 bmse000263 2 10 bmse000263 2 11 bmse000263 2 12 bmse000263 2 13 bmse000263 2 14 bmse000263 2 15 bmse000263 2 16 bmse000263 2 17 bmse000263 2 18 bmse000263 2 19 bmse000263 2 20 bmse000263 2 21 bmse000263 2 22 bmse000263 2 23 bmse000263 2 24 bmse000263 2 25 bmse000263 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 167.850 bmse000263 2 2 1 158.115 bmse000263 2 3 1 155.428 bmse000263 2 4 1 151.676 bmse000263 2 5 1 148.375 bmse000263 2 6 1 145.017 bmse000263 2 7 1 142.889 bmse000263 2 8 1 142.548 bmse000263 2 9 1 136.304 bmse000263 2 10 1 131.345 bmse000263 2 11 1 121.161 bmse000263 2 12 1 102.729 bmse000263 2 13 1 89.822 bmse000263 2 14 1 89.734 bmse000263 2 15 1 89.254 bmse000263 2 16 1 89.172 bmse000263 2 17 1 85.747 bmse000263 2 18 1 85.658 bmse000263 2 19 1 80.322 bmse000263 2 20 1 78.764 bmse000263 2 21 1 78.722 bmse000263 2 22 1 73.373 bmse000263 2 23 1 72.734 bmse000263 2 24 1 68.219 bmse000263 2 25 1 67.675 bmse000263 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 167.850 1 1 1 1 C18 bmse000263 2 2 1 158.115 1 1 1 1 C17 bmse000263 2 3 1 155.428 1 1 1 1 C7 bmse000263 2 4 1 151.676 1 1 1 1 C19 bmse000263 2 5 1 148.375 1 1 1 1 C3 bmse000263 2 5 1 148.375 1 1 1 1 C2 bmse000263 2 6 1 145.017 1 1 1 1 C3 bmse000263 2 6 1 145.017 1 1 1 1 C2 bmse000263 2 7 1 142.889 1 1 1 1 C8 bmse000263 2 7 1 142.889 1 1 1 1 C4 bmse000263 2 8 1 142.548 1 1 1 1 C8 bmse000263 2 8 1 142.548 1 1 1 1 C4 bmse000263 2 9 1 136.304 1 1 1 1 C9 bmse000263 2 10 1 131.345 1 1 1 1 C1 bmse000263 2 11 1 121.161 1 1 1 1 C12 bmse000263 2 12 1 102.729 1 1 1 1 C20 bmse000263 2 12 1 102.729 1 1 1 1 C21 bmse000263 2 13 1 89.822 1 1 1 1 C20 bmse000263 2 13 1 89.822 1 1 1 1 C21 bmse000263 2 13 1 89.822 1 1 1 1 C10 bmse000263 2 13 1 89.822 1 1 1 1 C11 bmse000263 2 13 1 89.822 1 1 1 1 C15 bmse000263 2 13 1 89.822 1 1 1 1 C16 bmse000263 2 13 1 89.822 1 1 1 1 C13 bmse000263 2 13 1 89.822 1 1 1 1 C14 bmse000263 2 14 1 89.734 1 1 1 1 C20 bmse000263 2 14 1 89.734 1 1 1 1 C21 bmse000263 2 14 1 89.734 1 1 1 1 C10 bmse000263 2 14 1 89.734 1 1 1 1 C11 bmse000263 2 14 1 89.734 1 1 1 1 C15 bmse000263 2 14 1 89.734 1 1 1 1 C16 bmse000263 2 14 1 89.734 1 1 1 1 C13 bmse000263 2 14 1 89.734 1 1 1 1 C14 bmse000263 2 15 1 89.254 1 1 1 1 C20 bmse000263 2 15 1 89.254 1 1 1 1 C21 bmse000263 2 15 1 89.254 1 1 1 1 C10 bmse000263 2 15 1 89.254 1 1 1 1 C11 bmse000263 2 15 1 89.254 1 1 1 1 C15 bmse000263 2 15 1 89.254 1 1 1 1 C16 bmse000263 2 15 1 89.254 1 1 1 1 C13 bmse000263 2 15 1 89.254 1 1 1 1 C14 bmse000263 2 16 1 89.172 1 1 1 1 C20 bmse000263 2 16 1 89.172 1 1 1 1 C21 bmse000263 2 16 1 89.172 1 1 1 1 C10 bmse000263 2 16 1 89.172 1 1 1 1 C11 bmse000263 2 16 1 89.172 1 1 1 1 C15 bmse000263 2 16 1 89.172 1 1 1 1 C16 bmse000263 2 16 1 89.172 1 1 1 1 C13 bmse000263 2 16 1 89.172 1 1 1 1 C14 bmse000263 2 17 1 85.747 1 1 1 1 C20 bmse000263 2 17 1 85.747 1 1 1 1 C21 bmse000263 2 17 1 85.747 1 1 1 1 C10 bmse000263 2 17 1 85.747 1 1 1 1 C11 bmse000263 2 17 1 85.747 1 1 1 1 C15 bmse000263 2 17 1 85.747 1 1 1 1 C16 bmse000263 2 17 1 85.747 1 1 1 1 C13 bmse000263 2 17 1 85.747 1 1 1 1 C14 bmse000263 2 18 1 85.658 1 1 1 1 C20 bmse000263 2 18 1 85.658 1 1 1 1 C21 bmse000263 2 18 1 85.658 1 1 1 1 C10 bmse000263 2 18 1 85.658 1 1 1 1 C11 bmse000263 2 18 1 85.658 1 1 1 1 C15 bmse000263 2 18 1 85.658 1 1 1 1 C16 bmse000263 2 18 1 85.658 1 1 1 1 C13 bmse000263 2 18 1 85.658 1 1 1 1 C14 bmse000263 2 19 1 80.322 1 1 1 1 C20 bmse000263 2 19 1 80.322 1 1 1 1 C21 bmse000263 2 19 1 80.322 1 1 1 1 C10 bmse000263 2 19 1 80.322 1 1 1 1 C11 bmse000263 2 19 1 80.322 1 1 1 1 C15 bmse000263 2 19 1 80.322 1 1 1 1 C16 bmse000263 2 19 1 80.322 1 1 1 1 C13 bmse000263 2 19 1 80.322 1 1 1 1 C14 bmse000263 2 20 1 78.764 1 1 1 1 C20 bmse000263 2 20 1 78.764 1 1 1 1 C21 bmse000263 2 20 1 78.764 1 1 1 1 C10 bmse000263 2 20 1 78.764 1 1 1 1 C11 bmse000263 2 20 1 78.764 1 1 1 1 C15 bmse000263 2 20 1 78.764 1 1 1 1 C16 bmse000263 2 20 1 78.764 1 1 1 1 C13 bmse000263 2 20 1 78.764 1 1 1 1 C14 bmse000263 2 21 1 78.722 1 1 1 1 C20 bmse000263 2 21 1 78.722 1 1 1 1 C21 bmse000263 2 21 1 78.722 1 1 1 1 C10 bmse000263 2 21 1 78.722 1 1 1 1 C11 bmse000263 2 21 1 78.722 1 1 1 1 C15 bmse000263 2 21 1 78.722 1 1 1 1 C16 bmse000263 2 21 1 78.722 1 1 1 1 C13 bmse000263 2 21 1 78.722 1 1 1 1 C14 bmse000263 2 22 1 73.373 1 1 1 1 C20 bmse000263 2 22 1 73.373 1 1 1 1 C21 bmse000263 2 22 1 73.373 1 1 1 1 C10 bmse000263 2 22 1 73.373 1 1 1 1 C11 bmse000263 2 22 1 73.373 1 1 1 1 C15 bmse000263 2 22 1 73.373 1 1 1 1 C16 bmse000263 2 22 1 73.373 1 1 1 1 C13 bmse000263 2 22 1 73.373 1 1 1 1 C14 bmse000263 2 23 1 72.734 1 1 1 1 C20 bmse000263 2 23 1 72.734 1 1 1 1 C21 bmse000263 2 23 1 72.734 1 1 1 1 C10 bmse000263 2 23 1 72.734 1 1 1 1 C11 bmse000263 2 23 1 72.734 1 1 1 1 C15 bmse000263 2 23 1 72.734 1 1 1 1 C16 bmse000263 2 23 1 72.734 1 1 1 1 C13 bmse000263 2 23 1 72.734 1 1 1 1 C14 bmse000263 2 24 1 68.219 1 1 1 1 C5 bmse000263 2 24 1 68.219 1 1 1 1 C6 bmse000263 2 25 1 67.675 1 1 1 1 C5 bmse000263 2 25 1 67.675 1 1 1 1 C6 bmse000263 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000263 2 2 bmse000263 2 3 bmse000263 2 4 bmse000263 2 5 bmse000263 2 6 bmse000263 2 7 bmse000263 2 8 bmse000263 2 9 bmse000263 2 10 bmse000263 2 11 bmse000263 2 12 bmse000263 2 13 bmse000263 2 14 bmse000263 2 15 bmse000263 2 16 bmse000263 2 17 bmse000263 2 18 bmse000263 2 19 bmse000263 2 20 bmse000263 2 21 bmse000263 2 22 bmse000263 2 23 bmse000263 2 24 bmse000263 2 25 bmse000263 2 26 bmse000263 2 27 bmse000263 2 28 bmse000263 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 254541488 Height bmse000263 2 2 350143648 Height bmse000263 2 3 525107776 Height bmse000263 2 4 381856672 Height bmse000263 2 5 488939168 Height bmse000263 2 6 416902880 Height bmse000263 2 7 516040800 Height bmse000263 2 8 382349088 Height bmse000263 2 9 537593088 Height bmse000263 2 10 518332960 Height bmse000263 2 11 254312304 Height bmse000263 2 12 708524608 Height bmse000263 2 13 365536160 Height bmse000263 2 14 335386944 Height bmse000263 2 15 335727424 Height bmse000263 2 16 319927328 Height bmse000263 2 17 347042624 Height bmse000263 2 18 365225600 Height bmse000263 2 19 778399808 Height bmse000263 2 20 342914048 Height bmse000263 2 21 377873536 Height bmse000263 2 22 797870592 Height bmse000263 2 23 439004128 Height bmse000263 2 24 424510080 Height bmse000263 2 25 257285232 Height bmse000263 2 26 257157712 Height bmse000263 2 27 274144096 Height bmse000263 2 28 255954912 Height bmse000263 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 1 167.856 bmse000263 2 2 1 158.132 bmse000263 2 3 1 155.443 bmse000263 2 4 1 151.693 bmse000263 2 5 1 148.390 bmse000263 2 6 1 145.034 bmse000263 2 7 1 142.908 bmse000263 2 8 1 142.564 bmse000263 2 9 1 136.321 bmse000263 2 10 1 131.355 bmse000263 2 11 1 121.179 bmse000263 2 12 1 102.750 bmse000263 2 13 1 89.843 bmse000263 2 14 1 89.746 bmse000263 2 15 1 89.268 bmse000263 2 16 1 89.191 bmse000263 2 17 1 85.769 bmse000263 2 18 1 85.674 bmse000263 2 19 1 80.336 bmse000263 2 20 1 78.778 bmse000263 2 21 1 78.743 bmse000263 2 22 1 73.391 bmse000263 2 23 1 72.755 bmse000263 2 24 1 72.726 bmse000263 2 25 1 68.236 bmse000263 2 26 1 68.190 bmse000263 2 27 1 67.695 bmse000263 2 28 1 67.644 bmse000263 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000263 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000263 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000263 3 3 $software_3 bmse000263 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000263 3 2 bmse000263 3 3 bmse000263 3 4 bmse000263 3 5 bmse000263 3 6 bmse000263 3 7 bmse000263 3 8 bmse000263 3 9 bmse000263 3 10 bmse000263 3 11 bmse000263 3 12 bmse000263 3 13 bmse000263 3 14 bmse000263 3 15 bmse000263 3 16 bmse000263 3 17 bmse000263 3 18 bmse000263 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.430 bmse000263 3 2 1 148.378 bmse000263 3 3 1 145.017 bmse000263 3 4 1 142.891 bmse000263 3 5 1 142.546 bmse000263 3 6 1 131.347 bmse000263 3 7 1 102.731 bmse000263 3 8 1 89.824 bmse000263 3 9 1 89.735 bmse000263 3 10 1 89.257 bmse000263 3 11 1 89.175 bmse000263 3 12 1 85.748 bmse000263 3 13 1 85.659 bmse000263 3 14 1 80.323 bmse000263 3 15 1 78.767 bmse000263 3 16 1 78.724 bmse000263 3 17 1 73.375 bmse000263 3 18 1 72.714 bmse000263 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 1 155.430 1 1 1 1 C7 bmse000263 3 2 1 148.378 1 1 1 1 C3 bmse000263 3 2 1 148.378 1 1 1 1 C2 bmse000263 3 3 1 145.017 1 1 1 1 C3 bmse000263 3 3 1 145.017 1 1 1 1 C2 bmse000263 3 4 1 142.891 1 1 1 1 C8 bmse000263 3 4 1 142.891 1 1 1 1 C4 bmse000263 3 5 1 142.546 1 1 1 1 C8 bmse000263 3 5 1 142.546 1 1 1 1 C4 bmse000263 3 6 1 131.347 1 1 1 1 C1 bmse000263 3 7 1 102.731 1 1 1 1 C20 bmse000263 3 7 1 102.731 1 1 1 1 C21 bmse000263 3 8 1 89.824 1 1 1 1 C20 bmse000263 3 8 1 89.824 1 1 1 1 C21 bmse000263 3 8 1 89.824 1 1 1 1 C10 bmse000263 3 8 1 89.824 1 1 1 1 C11 bmse000263 3 8 1 89.824 1 1 1 1 C15 bmse000263 3 8 1 89.824 1 1 1 1 C16 bmse000263 3 8 1 89.824 1 1 1 1 C13 bmse000263 3 8 1 89.824 1 1 1 1 C14 bmse000263 3 9 1 89.735 1 1 1 1 C20 bmse000263 3 9 1 89.735 1 1 1 1 C21 bmse000263 3 9 1 89.735 1 1 1 1 C10 bmse000263 3 9 1 89.735 1 1 1 1 C11 bmse000263 3 9 1 89.735 1 1 1 1 C15 bmse000263 3 9 1 89.735 1 1 1 1 C16 bmse000263 3 9 1 89.735 1 1 1 1 C13 bmse000263 3 9 1 89.735 1 1 1 1 C14 bmse000263 3 10 1 89.257 1 1 1 1 C20 bmse000263 3 10 1 89.257 1 1 1 1 C21 bmse000263 3 10 1 89.257 1 1 1 1 C10 bmse000263 3 10 1 89.257 1 1 1 1 C11 bmse000263 3 10 1 89.257 1 1 1 1 C15 bmse000263 3 10 1 89.257 1 1 1 1 C16 bmse000263 3 10 1 89.257 1 1 1 1 C13 bmse000263 3 10 1 89.257 1 1 1 1 C14 bmse000263 3 11 1 89.175 1 1 1 1 C20 bmse000263 3 11 1 89.175 1 1 1 1 C21 bmse000263 3 11 1 89.175 1 1 1 1 C10 bmse000263 3 11 1 89.175 1 1 1 1 C11 bmse000263 3 11 1 89.175 1 1 1 1 C15 bmse000263 3 11 1 89.175 1 1 1 1 C16 bmse000263 3 11 1 89.175 1 1 1 1 C13 bmse000263 3 11 1 89.175 1 1 1 1 C14 bmse000263 3 12 1 85.748 1 1 1 1 C20 bmse000263 3 12 1 85.748 1 1 1 1 C21 bmse000263 3 12 1 85.748 1 1 1 1 C10 bmse000263 3 12 1 85.748 1 1 1 1 C11 bmse000263 3 12 1 85.748 1 1 1 1 C15 bmse000263 3 12 1 85.748 1 1 1 1 C16 bmse000263 3 12 1 85.748 1 1 1 1 C13 bmse000263 3 12 1 85.748 1 1 1 1 C14 bmse000263 3 13 1 85.659 1 1 1 1 C20 bmse000263 3 13 1 85.659 1 1 1 1 C21 bmse000263 3 13 1 85.659 1 1 1 1 C10 bmse000263 3 13 1 85.659 1 1 1 1 C11 bmse000263 3 13 1 85.659 1 1 1 1 C15 bmse000263 3 13 1 85.659 1 1 1 1 C16 bmse000263 3 13 1 85.659 1 1 1 1 C13 bmse000263 3 13 1 85.659 1 1 1 1 C14 bmse000263 3 14 1 80.323 1 1 1 1 C20 bmse000263 3 14 1 80.323 1 1 1 1 C21 bmse000263 3 14 1 80.323 1 1 1 1 C10 bmse000263 3 14 1 80.323 1 1 1 1 C11 bmse000263 3 14 1 80.323 1 1 1 1 C15 bmse000263 3 14 1 80.323 1 1 1 1 C16 bmse000263 3 14 1 80.323 1 1 1 1 C13 bmse000263 3 14 1 80.323 1 1 1 1 C14 bmse000263 3 15 1 78.767 1 1 1 1 C20 bmse000263 3 15 1 78.767 1 1 1 1 C21 bmse000263 3 15 1 78.767 1 1 1 1 C10 bmse000263 3 15 1 78.767 1 1 1 1 C11 bmse000263 3 15 1 78.767 1 1 1 1 C15 bmse000263 3 15 1 78.767 1 1 1 1 C16 bmse000263 3 15 1 78.767 1 1 1 1 C13 bmse000263 3 15 1 78.767 1 1 1 1 C14 bmse000263 3 16 1 78.724 1 1 1 1 C20 bmse000263 3 16 1 78.724 1 1 1 1 C21 bmse000263 3 16 1 78.724 1 1 1 1 C10 bmse000263 3 16 1 78.724 1 1 1 1 C11 bmse000263 3 16 1 78.724 1 1 1 1 C15 bmse000263 3 16 1 78.724 1 1 1 1 C16 bmse000263 3 16 1 78.724 1 1 1 1 C13 bmse000263 3 16 1 78.724 1 1 1 1 C14 bmse000263 3 17 1 73.375 1 1 1 1 C20 bmse000263 3 17 1 73.375 1 1 1 1 C21 bmse000263 3 17 1 73.375 1 1 1 1 C10 bmse000263 3 17 1 73.375 1 1 1 1 C11 bmse000263 3 17 1 73.375 1 1 1 1 C15 bmse000263 3 17 1 73.375 1 1 1 1 C16 bmse000263 3 17 1 73.375 1 1 1 1 C13 bmse000263 3 17 1 73.375 1 1 1 1 C14 bmse000263 3 18 1 72.714 1 1 1 1 C20 bmse000263 3 18 1 72.714 1 1 1 1 C21 bmse000263 3 18 1 72.714 1 1 1 1 C10 bmse000263 3 18 1 72.714 1 1 1 1 C11 bmse000263 3 18 1 72.714 1 1 1 1 C15 bmse000263 3 18 1 72.714 1 1 1 1 C16 bmse000263 3 18 1 72.714 1 1 1 1 C13 bmse000263 3 18 1 72.714 1 1 1 1 C14 bmse000263 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000263 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000263 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000263 4 3 $software_3 bmse000263 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000263 4 2 bmse000263 4 3 bmse000263 4 4 bmse000263 4 5 bmse000263 4 6 bmse000263 4 7 bmse000263 4 8 bmse000263 4 9 bmse000263 4 10 bmse000263 4 11 bmse000263 4 12 bmse000263 4 13 bmse000263 4 14 bmse000263 4 15 bmse000263 4 16 bmse000263 4 17 bmse000263 4 18 bmse000263 4 19 bmse000263 4 20 bmse000263 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.432 positive bmse000263 4 2 1 148.378 positive bmse000263 4 3 1 145.016 positive bmse000263 4 4 1 142.890 positive bmse000263 4 5 1 142.549 positive bmse000263 4 6 1 131.345 positive bmse000263 4 7 1 102.731 positive bmse000263 4 8 1 89.824 positive bmse000263 4 9 1 89.735 positive bmse000263 4 10 1 89.254 positive bmse000263 4 11 1 89.175 positive bmse000263 4 12 1 85.747 positive bmse000263 4 13 1 85.658 positive bmse000263 4 14 1 80.323 positive bmse000263 4 15 1 78.766 positive bmse000263 4 16 1 78.724 positive bmse000263 4 17 1 73.374 positive bmse000263 4 18 1 72.716 positive bmse000263 4 19 1 68.224 negative bmse000263 4 20 1 67.623 negative bmse000263 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 1 155.432 1 1 1 1 C7 bmse000263 4 2 1 148.378 1 1 1 1 C3 bmse000263 4 2 1 148.378 1 1 1 1 C2 bmse000263 4 3 1 145.016 1 1 1 1 C3 bmse000263 4 3 1 145.016 1 1 1 1 C2 bmse000263 4 4 1 142.890 1 1 1 1 C8 bmse000263 4 4 1 142.890 1 1 1 1 C4 bmse000263 4 5 1 142.549 1 1 1 1 C8 bmse000263 4 5 1 142.549 1 1 1 1 C4 bmse000263 4 6 1 131.345 1 1 1 1 C1 bmse000263 4 7 1 102.731 1 1 1 1 C20 bmse000263 4 7 1 102.731 1 1 1 1 C21 bmse000263 4 8 1 89.824 1 1 1 1 C20 bmse000263 4 8 1 89.824 1 1 1 1 C21 bmse000263 4 8 1 89.824 1 1 1 1 C10 bmse000263 4 8 1 89.824 1 1 1 1 C11 bmse000263 4 8 1 89.824 1 1 1 1 C15 bmse000263 4 8 1 89.824 1 1 1 1 C16 bmse000263 4 8 1 89.824 1 1 1 1 C13 bmse000263 4 8 1 89.824 1 1 1 1 C14 bmse000263 4 9 1 89.735 1 1 1 1 C20 bmse000263 4 9 1 89.735 1 1 1 1 C21 bmse000263 4 9 1 89.735 1 1 1 1 C10 bmse000263 4 9 1 89.735 1 1 1 1 C11 bmse000263 4 9 1 89.735 1 1 1 1 C15 bmse000263 4 9 1 89.735 1 1 1 1 C16 bmse000263 4 9 1 89.735 1 1 1 1 C13 bmse000263 4 9 1 89.735 1 1 1 1 C14 bmse000263 4 10 1 89.254 1 1 1 1 C20 bmse000263 4 10 1 89.254 1 1 1 1 C21 bmse000263 4 10 1 89.254 1 1 1 1 C10 bmse000263 4 10 1 89.254 1 1 1 1 C11 bmse000263 4 10 1 89.254 1 1 1 1 C15 bmse000263 4 10 1 89.254 1 1 1 1 C16 bmse000263 4 10 1 89.254 1 1 1 1 C13 bmse000263 4 10 1 89.254 1 1 1 1 C14 bmse000263 4 11 1 89.175 1 1 1 1 C20 bmse000263 4 11 1 89.175 1 1 1 1 C21 bmse000263 4 11 1 89.175 1 1 1 1 C10 bmse000263 4 11 1 89.175 1 1 1 1 C11 bmse000263 4 11 1 89.175 1 1 1 1 C15 bmse000263 4 11 1 89.175 1 1 1 1 C16 bmse000263 4 11 1 89.175 1 1 1 1 C13 bmse000263 4 11 1 89.175 1 1 1 1 C14 bmse000263 4 12 1 85.747 1 1 1 1 C20 bmse000263 4 12 1 85.747 1 1 1 1 C21 bmse000263 4 12 1 85.747 1 1 1 1 C10 bmse000263 4 12 1 85.747 1 1 1 1 C11 bmse000263 4 12 1 85.747 1 1 1 1 C15 bmse000263 4 12 1 85.747 1 1 1 1 C16 bmse000263 4 12 1 85.747 1 1 1 1 C13 bmse000263 4 12 1 85.747 1 1 1 1 C14 bmse000263 4 13 1 85.658 1 1 1 1 C20 bmse000263 4 13 1 85.658 1 1 1 1 C21 bmse000263 4 13 1 85.658 1 1 1 1 C10 bmse000263 4 13 1 85.658 1 1 1 1 C11 bmse000263 4 13 1 85.658 1 1 1 1 C15 bmse000263 4 13 1 85.658 1 1 1 1 C16 bmse000263 4 13 1 85.658 1 1 1 1 C13 bmse000263 4 13 1 85.658 1 1 1 1 C14 bmse000263 4 14 1 80.323 1 1 1 1 C20 bmse000263 4 14 1 80.323 1 1 1 1 C21 bmse000263 4 14 1 80.323 1 1 1 1 C10 bmse000263 4 14 1 80.323 1 1 1 1 C11 bmse000263 4 14 1 80.323 1 1 1 1 C15 bmse000263 4 14 1 80.323 1 1 1 1 C16 bmse000263 4 14 1 80.323 1 1 1 1 C13 bmse000263 4 14 1 80.323 1 1 1 1 C14 bmse000263 4 15 1 78.766 1 1 1 1 C20 bmse000263 4 15 1 78.766 1 1 1 1 C21 bmse000263 4 15 1 78.766 1 1 1 1 C10 bmse000263 4 15 1 78.766 1 1 1 1 C11 bmse000263 4 15 1 78.766 1 1 1 1 C15 bmse000263 4 15 1 78.766 1 1 1 1 C16 bmse000263 4 15 1 78.766 1 1 1 1 C13 bmse000263 4 15 1 78.766 1 1 1 1 C14 bmse000263 4 16 1 78.724 1 1 1 1 C20 bmse000263 4 16 1 78.724 1 1 1 1 C21 bmse000263 4 16 1 78.724 1 1 1 1 C10 bmse000263 4 16 1 78.724 1 1 1 1 C11 bmse000263 4 16 1 78.724 1 1 1 1 C15 bmse000263 4 16 1 78.724 1 1 1 1 C16 bmse000263 4 16 1 78.724 1 1 1 1 C13 bmse000263 4 16 1 78.724 1 1 1 1 C14 bmse000263 4 17 1 73.374 1 1 1 1 C20 bmse000263 4 17 1 73.374 1 1 1 1 C21 bmse000263 4 17 1 73.374 1 1 1 1 C10 bmse000263 4 17 1 73.374 1 1 1 1 C11 bmse000263 4 17 1 73.374 1 1 1 1 C15 bmse000263 4 17 1 73.374 1 1 1 1 C16 bmse000263 4 17 1 73.374 1 1 1 1 C13 bmse000263 4 17 1 73.374 1 1 1 1 C14 bmse000263 4 18 1 72.716 1 1 1 1 C20 bmse000263 4 18 1 72.716 1 1 1 1 C21 bmse000263 4 18 1 72.716 1 1 1 1 C10 bmse000263 4 18 1 72.716 1 1 1 1 C11 bmse000263 4 18 1 72.716 1 1 1 1 C15 bmse000263 4 18 1 72.716 1 1 1 1 C16 bmse000263 4 18 1 72.716 1 1 1 1 C13 bmse000263 4 18 1 72.716 1 1 1 1 C14 bmse000263 4 19 1 68.224 1 1 1 1 C5 bmse000263 4 19 1 68.224 1 1 1 1 C6 bmse000263 4 20 1 67.623 1 1 1 1 C5 bmse000263 4 20 1 67.623 1 1 1 1 C6 bmse000263 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000263 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000263 5 2 C 13 'Full C' 12726.6942411709 bmse000263 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 bmse000263 5 3 $software_3 bmse000263 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000263 5 2 bmse000263 5 3 bmse000263 5 4 bmse000263 5 5 bmse000263 5 6 bmse000263 5 7 bmse000263 5 8 bmse000263 5 9 bmse000263 5 10 bmse000263 5 11 bmse000263 5 12 bmse000263 5 13 bmse000263 5 14 bmse000263 5 15 bmse000263 5 16 bmse000263 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.131 1JCH bmse000263 5 1 2 155.458 1JCH bmse000263 5 2 1 8.803 1JCH bmse000263 5 2 2 148.384 1JCH bmse000263 5 3 1 9.093 1JCH bmse000263 5 3 2 145.005 1JCH bmse000263 5 4 1 8.404 1JCH bmse000263 5 4 2 142.916 1JCH bmse000263 5 5 1 9.281 1JCH bmse000263 5 5 2 142.516 1JCH bmse000263 5 6 1 8.168 1JCH bmse000263 5 6 2 131.358 1JCH bmse000263 5 7 1 6.022 1JCH bmse000263 5 7 2 102.738 1JCH bmse000263 5 8 1 4.487 1JCH bmse000263 5 8 2 89.890 1JCH bmse000263 5 9 1 6.087 1JCH bmse000263 5 9 2 89.230 1JCH bmse000263 5 10 1 4.362 1JCH bmse000263 5 10 2 85.711 1JCH bmse000263 5 11 1 4.444 1JCH bmse000263 5 11 2 80.274 1JCH bmse000263 5 12 1 4.956 1JCH bmse000263 5 12 2 78.748 1JCH bmse000263 5 13 1 4.397 1JCH bmse000263 5 13 2 73.435 1JCH bmse000263 5 14 1 4.601 1JCH bmse000263 5 14 2 72.702 1JCH bmse000263 5 15 1 4.298 1JCH bmse000263 5 15 2 68.000 1JCH bmse000263 5 16 1 4.203 1JCH bmse000263 5 16 2 67.877 1JCH bmse000263 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.131 1 1 1 1 H57 bmse000263 5 1 2 155.458 1 1 1 1 C7 bmse000263 5 2 1 8.803 1 1 1 1 H51 bmse000263 5 2 1 8.803 1 1 1 1 H50 bmse000263 5 2 2 148.384 1 1 1 1 C3 bmse000263 5 2 2 148.384 1 1 1 1 C2 bmse000263 5 3 1 9.093 1 1 1 1 H51 bmse000263 5 3 1 9.093 1 1 1 1 H50 bmse000263 5 3 2 145.005 1 1 1 1 C3 bmse000263 5 3 2 145.005 1 1 1 1 C2 bmse000263 5 4 1 8.404 1 1 1 1 H58 bmse000263 5 4 1 8.404 1 1 1 1 H52 bmse000263 5 4 2 142.916 1 1 1 1 C8 bmse000263 5 4 2 142.916 1 1 1 1 C4 bmse000263 5 5 1 9.281 1 1 1 1 H58 bmse000263 5 5 1 9.281 1 1 1 1 H52 bmse000263 5 5 2 142.516 1 1 1 1 C8 bmse000263 5 5 2 142.516 1 1 1 1 C4 bmse000263 5 6 1 8.168 1 1 1 1 H49 bmse000263 5 6 2 131.358 1 1 1 1 C1 bmse000263 5 7 1 6.022 1 1 1 1 H65 bmse000263 5 7 1 6.022 1 1 1 1 H66 bmse000263 5 7 2 102.738 1 1 1 1 C20 bmse000263 5 7 2 102.738 1 1 1 1 C21 bmse000263 5 8 1 4.487 1 1 1 1 H59 bmse000263 5 8 1 4.487 1 1 1 1 H60 bmse000263 5 8 1 4.487 1 1 1 1 H63 bmse000263 5 8 1 4.487 1 1 1 1 H64 bmse000263 5 8 1 4.487 1 1 1 1 H61 bmse000263 5 8 1 4.487 1 1 1 1 H62 bmse000263 5 8 2 89.890 1 1 1 1 C10 bmse000263 5 8 2 89.890 1 1 1 1 C11 bmse000263 5 8 2 89.890 1 1 1 1 C15 bmse000263 5 8 2 89.890 1 1 1 1 C16 bmse000263 5 8 2 89.890 1 1 1 1 C13 bmse000263 5 8 2 89.890 1 1 1 1 C14 bmse000263 5 9 1 6.087 1 1 1 1 H66 bmse000263 5 9 1 6.087 1 1 1 1 H59 bmse000263 5 9 1 6.087 1 1 1 1 H60 bmse000263 5 9 1 6.087 1 1 1 1 H63 bmse000263 5 9 1 6.087 1 1 1 1 H64 bmse000263 5 9 1 6.087 1 1 1 1 H61 bmse000263 5 9 1 6.087 1 1 1 1 H62 bmse000263 5 9 2 89.230 1 1 1 1 C20 bmse000263 5 9 2 89.230 1 1 1 1 C21 bmse000263 5 10 1 4.362 1 1 1 1 H59 bmse000263 5 10 1 4.362 1 1 1 1 H60 bmse000263 5 10 1 4.362 1 1 1 1 H63 bmse000263 5 10 1 4.362 1 1 1 1 H64 bmse000263 5 10 1 4.362 1 1 1 1 H61 bmse000263 5 10 1 4.362 1 1 1 1 H62 bmse000263 5 10 2 85.711 1 1 1 1 C10 bmse000263 5 10 2 85.711 1 1 1 1 C11 bmse000263 5 10 2 85.711 1 1 1 1 C15 bmse000263 5 10 2 85.711 1 1 1 1 C16 bmse000263 5 10 2 85.711 1 1 1 1 C13 bmse000263 5 10 2 85.711 1 1 1 1 C14 bmse000263 5 11 1 4.444 1 1 1 1 H59 bmse000263 5 11 1 4.444 1 1 1 1 H60 bmse000263 5 11 1 4.444 1 1 1 1 H63 bmse000263 5 11 1 4.444 1 1 1 1 H64 bmse000263 5 11 1 4.444 1 1 1 1 H61 bmse000263 5 11 1 4.444 1 1 1 1 H62 bmse000263 5 11 2 80.274 1 1 1 1 C10 bmse000263 5 11 2 80.274 1 1 1 1 C11 bmse000263 5 11 2 80.274 1 1 1 1 C15 bmse000263 5 11 2 80.274 1 1 1 1 C16 bmse000263 5 11 2 80.274 1 1 1 1 C13 bmse000263 5 11 2 80.274 1 1 1 1 C14 bmse000263 5 12 1 4.956 1 1 1 1 H59 bmse000263 5 12 1 4.956 1 1 1 1 H60 bmse000263 5 12 1 4.956 1 1 1 1 H63 bmse000263 5 12 1 4.956 1 1 1 1 H64 bmse000263 5 12 1 4.956 1 1 1 1 H61 bmse000263 5 12 1 4.956 1 1 1 1 H62 bmse000263 5 12 2 78.748 1 1 1 1 C10 bmse000263 5 12 2 78.748 1 1 1 1 C11 bmse000263 5 12 2 78.748 1 1 1 1 C15 bmse000263 5 12 2 78.748 1 1 1 1 C16 bmse000263 5 12 2 78.748 1 1 1 1 C13 bmse000263 5 12 2 78.748 1 1 1 1 C14 bmse000263 5 13 1 4.397 1 1 1 1 H59 bmse000263 5 13 1 4.397 1 1 1 1 H60 bmse000263 5 13 1 4.397 1 1 1 1 H63 bmse000263 5 13 1 4.397 1 1 1 1 H64 bmse000263 5 13 1 4.397 1 1 1 1 H61 bmse000263 5 13 1 4.397 1 1 1 1 H62 bmse000263 5 13 2 73.435 1 1 1 1 C10 bmse000263 5 13 2 73.435 1 1 1 1 C11 bmse000263 5 13 2 73.435 1 1 1 1 C15 bmse000263 5 13 2 73.435 1 1 1 1 C16 bmse000263 5 13 2 73.435 1 1 1 1 C13 bmse000263 5 13 2 73.435 1 1 1 1 C14 bmse000263 5 14 1 4.601 1 1 1 1 H59 bmse000263 5 14 1 4.601 1 1 1 1 H60 bmse000263 5 14 1 4.601 1 1 1 1 H63 bmse000263 5 14 1 4.601 1 1 1 1 H64 bmse000263 5 14 1 4.601 1 1 1 1 H61 bmse000263 5 14 1 4.601 1 1 1 1 H62 bmse000263 5 14 2 72.702 1 1 1 1 C10 bmse000263 5 14 2 72.702 1 1 1 1 C11 bmse000263 5 14 2 72.702 1 1 1 1 C15 bmse000263 5 14 2 72.702 1 1 1 1 C16 bmse000263 5 14 2 72.702 1 1 1 1 C13 bmse000263 5 14 2 72.702 1 1 1 1 C14 bmse000263 5 15 1 4.298 1 1 1 1 H53 bmse000263 5 15 1 4.298 1 1 1 1 H54 bmse000263 5 15 1 4.298 1 1 1 1 H55 bmse000263 5 15 1 4.298 1 1 1 1 H56 bmse000263 5 15 2 68.000 1 1 1 1 C5 bmse000263 5 15 2 68.000 1 1 1 1 C6 bmse000263 5 16 1 4.203 1 1 1 1 H53 bmse000263 5 16 1 4.203 1 1 1 1 H54 bmse000263 5 16 1 4.203 1 1 1 1 H55 bmse000263 5 16 1 4.203 1 1 1 1 H56 bmse000263 5 16 2 67.877 1 1 1 1 C5 bmse000263 5 16 2 67.877 1 1 1 1 C6 bmse000263 5 stop_ save_