data_bmse000295 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000295 _Entry.Title UTP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-13 _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/BMSE000295 _Entry.BMRB_internal_directory_name UTP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000295 2 Ian Lewis ? bmse000295 3 Mark Anderson E. bmse000295 4 John Markley L. bmse000295 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 bmse000295 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000295 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000295 '1H chemical shifts' 8 bmse000295 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' bmse000295 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000295 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000295 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000295 5 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000295 6 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000295 7 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000295 8 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000295 9 . . 2010-11-10 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000295 10 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000295 11 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000295 12 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000295 13 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000295 14 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000295 15 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000295 16 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000295 17 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000295 18 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165099 to database loop' bmse000295 19 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000295 20 . . 2012-11-13 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000295 21 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000295 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000295 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000295 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000295 _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. bmse000295 1 2 T. Barrett T. ? bmse000295 1 3 D. Benson D. A. bmse000295 1 4 S. Bryant S. H. bmse000295 1 5 K. Canese K. ? bmse000295 1 6 V. Chetvenin V. ? bmse000295 1 7 D. Church D. M. bmse000295 1 8 M. DiCuccio M. ? bmse000295 1 9 R. Edgar R. ? bmse000295 1 10 S. Federhen S. ? bmse000295 1 11 L. Geer L. Y. bmse000295 1 12 W. Helmberg W. ? bmse000295 1 13 Y. Kapustin Y. ? bmse000295 1 14 D. Kenton D. L. bmse000295 1 15 O. Khovayko O. ? bmse000295 1 16 D. Lipman D. J. bmse000295 1 17 T. Madden T. L. bmse000295 1 18 D. Maglott D. R. bmse000295 1 19 J. Ostell J. ? bmse000295 1 20 K. Pruitt K. D. bmse000295 1 21 G. Schuler G. D. bmse000295 1 22 L. Schriml L. M. bmse000295 1 23 E. Sequeira E. ? bmse000295 1 24 S. Sherry S. T. bmse000295 1 25 K. Sirotkin K. ? bmse000295 1 26 A. Souvorov A. ? bmse000295 1 27 G. Starchenko G. ? bmse000295 1 28 T. Suzek T. O. bmse000295 1 29 R. Tatusov R. ? bmse000295 1 30 T. Tatusova T. A. bmse000295 1 31 L. Bagner L. ? bmse000295 1 32 E. Yaschenko E. ? bmse000295 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000295 _Assembly.ID 1 _Assembly.Name UTP _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 UTP 1 $UTP yes native no no bmse000295 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UTP _Entity.Sf_category entity _Entity.Sf_framecode UTP _Entity.Entry_ID bmse000295 _Entity.ID 1 _Entity.Name UTP _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 bmse000295 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 bmse000295 _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 $UTP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000295 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 bmse000295 _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 $UTP 'chemical synthesis' bmse000295 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 bmse000295 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name UTP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H15 N2 O15 P3' _Chem_comp.Formula_weight 484.1410830000 _Chem_comp.Formula_mono_iso_wt_nat 483.968527353 _Chem_comp.Formula_mono_iso_wt_13C 492.998720894 _Chem_comp.Formula_mono_iso_wt_15N 485.96259714 _Chem_comp.Formula_mono_iso_wt_13C_15N 494.99279068 _Chem_comp.Image_file_name bmse000295.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000295.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 "URIDINE 5'-TRIPHOSPHATE" synonym bmse000295 1 'Uridine triphosphate' synonym bmse000295 1 "Uridine 5'-(tetrahydrogen triphosphate)" synonym bmse000295 1 "Uridine 5'-triphosphoric acid" synonym bmse000295 1 UTP synonym bmse000295 1 Uteplex synonym bmse000295 1 'BRN 0071520' synonym bmse000295 1 5'-UTP synonym bmse000295 1 "Uridine 5'-triphosphate" synonym bmse000295 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/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; INCHI na na bmse000295 1 InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHI ALATIS 3.003 bmse000295 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000295 1 ; [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000295 1 ; [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000295 1 ; [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000295 1 ; [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000295 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O bmse000295 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 P29 P 8.4732 -3.1217 1 bmse000295 1 P28 P 6.8909 -2.4172 2 bmse000295 1 P27 P 10.0555 -3.8262 3 bmse000295 1 O26 O 7.4787 -3.2262 4 bmse000295 1 O25 O 9.4677 -3.0171 5 bmse000295 1 O23 O 6.3031 -1.6082 6 bmse000295 1 O21 O 8.5778 -4.1162 7 bmse000295 1 O19 O 7.6999 -1.8294 8 bmse000295 1 O16 O 10.8645 -3.2384 9 bmse000295 1 O17 O 10.6433 -4.6352 10 bmse000295 1 O14 O 2.4607 0.3564 11 bmse000295 1 O13 O 3.1330 -1.7127 12 bmse000295 1 O24 O 5.0298 0.0474 13 bmse000295 1 O22 O 8.3687 -2.1271 14 bmse000295 1 O20 O 6.0819 -3.0050 15 bmse000295 1 O18 O 9.2465 -4.4139 16 bmse000295 1 O15 O 2.4888 1.6352 17 bmse000295 1 O12 O 4.2208 4.6352 18 bmse000295 1 N11 N 4.2208 1.6352 19 bmse000295 1 N10 N 3.3548 3.1352 20 bmse000295 1 C3 C 5.3086 -1.7127 21 bmse000295 1 C8 C 4.2208 0.6352 22 bmse000295 1 C4 C 4.7208 -0.9037 23 bmse000295 1 C7 C 3.4118 0.0474 24 bmse000295 1 C6 C 3.7208 -0.9037 25 bmse000295 1 C9 C 3.3548 2.1352 26 bmse000295 1 C5 C 4.2208 3.6352 27 bmse000295 1 C2 C 5.0868 2.1352 28 bmse000295 1 C1 C 5.0868 3.1352 29 bmse000295 1 H44 H 8.0762 -4.4806 30 bmse000295 1 H43 H 7.6351 -1.2128 31 bmse000295 1 H42 H 11.2599 -4.5704 32 bmse000295 1 H41 H 10.7997 -2.6218 33 bmse000295 1 H40 H 2.0000 -0.0585 34 bmse000295 1 H39 H 3.3852 -2.2791 35 bmse000295 1 H38 H 2.8179 3.4452 36 bmse000295 1 H32 H 4.7514 -1.9845 37 bmse000295 1 H33 H 5.4795 -2.3087 38 bmse000295 1 H37 H 3.6684 0.9166 39 bmse000295 1 H34 H 5.3332 -0.8067 40 bmse000295 1 H36 H 2.9734 -0.3910 41 bmse000295 1 H35 H 3.1085 -0.8067 42 bmse000295 1 H31 H 5.6238 1.8252 43 bmse000295 1 H30 H 5.6238 3.4452 44 bmse000295 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P29 P1 BMRB bmse000295 1 P28 P2 BMRB bmse000295 1 P27 P3 BMRB bmse000295 1 O26 O4 BMRB bmse000295 1 O25 O5 BMRB bmse000295 1 O23 O6 BMRB bmse000295 1 O21 O7 BMRB bmse000295 1 O19 O8 BMRB bmse000295 1 O16 O9 BMRB bmse000295 1 O17 O10 BMRB bmse000295 1 O14 O11 BMRB bmse000295 1 O13 O12 BMRB bmse000295 1 O24 O13 BMRB bmse000295 1 O22 O14 BMRB bmse000295 1 O20 O15 BMRB bmse000295 1 O18 O16 BMRB bmse000295 1 O15 O17 BMRB bmse000295 1 O12 O18 BMRB bmse000295 1 N11 N19 BMRB bmse000295 1 N10 N20 BMRB bmse000295 1 C3 C21 BMRB bmse000295 1 C8 C22 BMRB bmse000295 1 C4 C23 BMRB bmse000295 1 C7 C24 BMRB bmse000295 1 C6 C25 BMRB bmse000295 1 C9 C26 BMRB bmse000295 1 C5 C27 BMRB bmse000295 1 C2 C28 BMRB bmse000295 1 C1 C29 BMRB bmse000295 1 H44 H30 BMRB bmse000295 1 H43 H31 BMRB bmse000295 1 H42 H32 BMRB bmse000295 1 H41 H33 BMRB bmse000295 1 H40 H34 BMRB bmse000295 1 H39 H35 BMRB bmse000295 1 H38 H36 BMRB bmse000295 1 H32 H37 BMRB bmse000295 1 H33 H38 BMRB bmse000295 1 H37 H39 BMRB bmse000295 1 H34 H40 BMRB bmse000295 1 H36 H41 BMRB bmse000295 1 H35 H42 BMRB bmse000295 1 H31 H43 BMRB bmse000295 1 H30 H44 BMRB bmse000295 1 P29 P29 ALATIS bmse000295 1 P28 P28 ALATIS bmse000295 1 P27 P27 ALATIS bmse000295 1 O26 O26 ALATIS bmse000295 1 O25 O25 ALATIS bmse000295 1 O23 O23 ALATIS bmse000295 1 O21 O21 ALATIS bmse000295 1 O19 O19 ALATIS bmse000295 1 O16 O16 ALATIS bmse000295 1 O17 O17 ALATIS bmse000295 1 O14 O14 ALATIS bmse000295 1 O13 O13 ALATIS bmse000295 1 O24 O24 ALATIS bmse000295 1 O22 O22 ALATIS bmse000295 1 O20 O20 ALATIS bmse000295 1 O18 O18 ALATIS bmse000295 1 O15 O15 ALATIS bmse000295 1 O12 O12 ALATIS bmse000295 1 N11 N11 ALATIS bmse000295 1 N10 N10 ALATIS bmse000295 1 C3 C3 ALATIS bmse000295 1 C8 C8 ALATIS bmse000295 1 C4 C4 ALATIS bmse000295 1 C7 C7 ALATIS bmse000295 1 C6 C6 ALATIS bmse000295 1 C9 C9 ALATIS bmse000295 1 C5 C5 ALATIS bmse000295 1 C2 C2 ALATIS bmse000295 1 C1 C1 ALATIS bmse000295 1 H44 H44 ALATIS bmse000295 1 H43 H43 ALATIS bmse000295 1 H42 H42 ALATIS bmse000295 1 H41 H41 ALATIS bmse000295 1 H40 H40 ALATIS bmse000295 1 H39 H39 ALATIS bmse000295 1 H38 H38 ALATIS bmse000295 1 H32 H32 ALATIS bmse000295 1 H33 H33 ALATIS bmse000295 1 H37 H37 ALATIS bmse000295 1 H34 H34 ALATIS bmse000295 1 H36 H36 ALATIS bmse000295 1 H35 H35 ALATIS bmse000295 1 H31 H31 ALATIS bmse000295 1 H30 H30 ALATIS bmse000295 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 P29 O26 bmse000295 1 2 covalent SING P29 O25 bmse000295 1 3 covalent SING P29 O21 bmse000295 1 4 covalent DOUB P29 O22 bmse000295 1 5 covalent SING P28 O26 bmse000295 1 6 covalent SING P28 O23 bmse000295 1 7 covalent SING P28 O19 bmse000295 1 8 covalent DOUB P28 O20 bmse000295 1 9 covalent SING P27 O25 bmse000295 1 10 covalent SING P27 O16 bmse000295 1 11 covalent SING P27 O17 bmse000295 1 12 covalent DOUB P27 O18 bmse000295 1 13 covalent SING O23 C3 bmse000295 1 14 covalent SING O21 H44 bmse000295 1 15 covalent SING O19 H43 bmse000295 1 16 covalent SING O16 H41 bmse000295 1 17 covalent SING O17 H42 bmse000295 1 18 covalent SING C7 O14 bmse000295 1 19 covalent SING O14 H40 bmse000295 1 20 covalent SING C6 O13 bmse000295 1 21 covalent SING O13 H39 bmse000295 1 22 covalent SING O24 C8 bmse000295 1 23 covalent SING O24 C4 bmse000295 1 24 covalent DOUB O15 C9 bmse000295 1 25 covalent DOUB O12 C5 bmse000295 1 26 covalent SING C8 N11 bmse000295 1 27 covalent SING N11 C9 bmse000295 1 28 covalent SING N11 C2 bmse000295 1 29 covalent SING N10 C9 bmse000295 1 30 covalent SING N10 C5 bmse000295 1 31 covalent SING N10 H38 bmse000295 1 32 covalent SING C4 C3 bmse000295 1 33 covalent SING C3 H32 bmse000295 1 34 covalent SING C3 H33 bmse000295 1 35 covalent SING C8 C7 bmse000295 1 36 covalent SING C8 H37 bmse000295 1 37 covalent SING C4 C6 bmse000295 1 38 covalent SING C4 H34 bmse000295 1 39 covalent SING C7 C6 bmse000295 1 40 covalent SING C7 H36 bmse000295 1 41 covalent SING C6 H35 bmse000295 1 42 covalent SING C5 C1 bmse000295 1 43 covalent DOUB C2 C1 bmse000295 1 44 covalent SING C2 H31 bmse000295 1 45 covalent SING C1 H30 bmse000295 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 85165099 sid UTP 'matching entry' bmse000295 1 no PubChem 149028 sid UTP 'matching entry' bmse000295 1 no PubChem 3375 sid UTP 'matching entry' bmse000295 1 no PubChem 6133 cid UTP 'matching entry' bmse000295 1 no KEGG C00075 'compound ID' UTP 'matching entry' bmse000295 1 no ChemIDplus 000063398 ? UTP 'matching entry' bmse000295 1 no 'CAS Registry' 63-39-8 'registry number' UTP 'matching entry' bmse000295 1 no EINECS 200-558-7 ? UTP 'matching entry' bmse000295 1 no 'Beilstein Handbook Reference' 4-24-00-01222 ? UTP 'matching entry' bmse000295 1 no PDB UTP 'Chemical Component' UTP 'matching entry' bmse000295 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 bmse000295 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000295 _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 UTP 'natural abundance' 1 $UTP Solute 100 mM Sigma UTP bmse000295 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000295 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000295 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000295 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000295 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 bmse000295 _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 bmse000295 1 temperature 298 K bmse000295 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000295 _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' bmse000295 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000295 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000295 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000295 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000295 2 Processing bmse000295 2 'Data analysis' bmse000295 2 'Peak picking' bmse000295 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000295 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000295 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000295 3 'Peak picking' bmse000295 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 bmse000295 _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 bmse000295 _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 bmse000295 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000295 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000295 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000295 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000295 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000295 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' bmse000295 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000295 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000295 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000295 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000295 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000295 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000295 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000295 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000295 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000295 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000295 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000295 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000295 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000295 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000295 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000295 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000295 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000295 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 bmse000295 _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 bmse000295 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000295 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 bmse000295 _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 bmse000295 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000295 1 3 '1D 13C' 1 $sample_1 bmse000295 1 4 '1D DEPT90' 1 $sample_1 bmse000295 1 5 '1D DEPT135' 1 $sample_1 bmse000295 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000295 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_2 bmse000295 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 C3 C 13 67.49 1 C21 bmse000295 1 2 1 1 1 C8 C 13 90.98 1 C22 bmse000295 1 3 1 1 1 C4 C 13 86.035 1 C23 bmse000295 1 4 1 1 1 C7 C 13 76.464 1 C24 bmse000295 1 5 1 1 1 C6 C 13 72.165 1 C25 bmse000295 1 6 1 1 1 C9 C 13 154.631 1 C26 bmse000295 1 7 1 1 1 C5 C 13 169.052 1 C27 bmse000295 1 8 1 1 1 C2 C 13 144.468 1 C28 bmse000295 1 9 1 1 1 C1 C 13 105.355 1 C29 bmse000295 1 10 1 1 1 H32 H 1 4.26 1 H37 bmse000295 1 11 1 1 1 H33 H 1 4.26 1 H38 bmse000295 1 12 1 1 1 H37 H 1 5.977 1 H39 bmse000295 1 13 1 1 1 H34 H 1 4.26 1 H40 bmse000295 1 14 1 1 1 H36 H 1 4.403 1 H41 bmse000295 1 15 1 1 1 H35 H 1 4.446 1 H42 bmse000295 1 16 1 1 1 H31 H 1 7.975 1 H43 bmse000295 1 17 1 1 1 H30 H 1 5.977 1 H44 bmse000295 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 bmse000295 _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 bmse000295 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 bmse000295 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000295 1 2 bmse000295 1 3 bmse000295 1 4 bmse000295 1 5 bmse000295 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000295 1 2 0.5 integration bmse000295 1 3 0.5 integration bmse000295 1 4 0.5 integration bmse000295 1 5 0.5 integration bmse000295 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 7.975 d bmse000295 1 2 1 5.977 m bmse000295 1 3 1 4.446 t bmse000295 1 4 1 4.403 t bmse000295 1 5 1 4.26 m bmse000295 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 7.975 1 1 1 1 H31 bmse000295 1 2 1 5.977 1 1 1 1 H37 bmse000295 1 2 1 5.977 1 1 1 1 H30 bmse000295 1 3 1 4.446 1 1 1 1 H35 bmse000295 1 4 1 4.403 1 1 1 1 H36 bmse000295 1 5 1 4.26 1 1 1 1 H32 bmse000295 1 5 1 4.26 1 1 1 1 H33 bmse000295 1 5 1 4.26 1 1 1 1 H34 bmse000295 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000295 1 2 bmse000295 1 3 bmse000295 1 4 bmse000295 1 5 bmse000295 1 6 bmse000295 1 7 bmse000295 1 8 bmse000295 1 9 bmse000295 1 10 bmse000295 1 11 bmse000295 1 12 bmse000295 1 13 bmse000295 1 14 bmse000295 1 15 bmse000295 1 16 bmse000295 1 17 bmse000295 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 51972 Height bmse000295 1 2 53645 Height bmse000295 1 3 54359 Height bmse000295 1 4 106479 Height bmse000295 1 5 55537 Height bmse000295 1 6 19315 Height bmse000295 1 7 41721 Height bmse000295 1 8 37164 Height bmse000295 1 9 37919 Height bmse000295 1 10 49341 Height bmse000295 1 11 21757 Height bmse000295 1 12 33888 Height bmse000295 1 13 36066 Height bmse000295 1 14 32921 Height bmse000295 1 15 37174 Height bmse000295 1 16 46254 Height bmse000295 1 17 55390 Height bmse000295 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 7.988 bmse000295 1 2 1 7.967 bmse000295 1 3 1 5.990 bmse000295 1 4 1 5.977 bmse000295 1 5 1 5.957 bmse000295 1 6 1 4.459 bmse000295 1 7 1 4.446 bmse000295 1 8 1 4.435 bmse000295 1 9 1 4.416 bmse000295 1 10 1 4.403 bmse000295 1 11 1 4.390 bmse000295 1 12 1 4.282 bmse000295 1 13 1 4.277 bmse000295 1 14 1 4.272 bmse000295 1 15 1 4.260 bmse000295 1 16 1 4.254 bmse000295 1 17 1 4.246 bmse000295 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 bmse000295 _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 bmse000295 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 bmse000295 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000295 2 2 bmse000295 2 3 bmse000295 2 4 bmse000295 2 5 bmse000295 2 6 bmse000295 2 7 bmse000295 2 8 bmse000295 2 9 bmse000295 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000295 2 2 0.5 integration bmse000295 2 3 0.5 integration bmse000295 2 4 0.5 integration bmse000295 2 5 0.5 integration bmse000295 2 6 0.5 integration bmse000295 2 7 0.5 integration bmse000295 2 8 0.5 integration bmse000295 2 9 0.5 integration bmse000295 2 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 1 169.052 s bmse000295 2 2 1 154.631 s bmse000295 2 3 1 144.468 s bmse000295 2 4 1 105.355 s bmse000295 2 5 1 90.98 s bmse000295 2 6 1 86.035 d bmse000295 2 7 1 76.464 s bmse000295 2 8 1 72.165 s bmse000295 2 9 1 67.49 d bmse000295 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 1 169.052 1 1 1 1 C5 bmse000295 2 2 1 154.631 1 1 1 1 C9 bmse000295 2 3 1 144.468 1 1 1 1 C2 bmse000295 2 4 1 105.355 1 1 1 1 C1 bmse000295 2 5 1 90.98 1 1 1 1 C8 bmse000295 2 6 1 86.035 1 1 1 1 C4 bmse000295 2 7 1 76.464 1 1 1 1 C7 bmse000295 2 8 1 72.165 1 1 1 1 C6 bmse000295 2 9 1 67.49 1 1 1 1 C3 bmse000295 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000295 2 2 bmse000295 2 3 bmse000295 2 4 bmse000295 2 5 bmse000295 2 6 bmse000295 2 7 bmse000295 2 8 bmse000295 2 9 bmse000295 2 10 bmse000295 2 11 bmse000295 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 67830648 Height bmse000295 2 2 50471300 Height bmse000295 2 3 114609064 Height bmse000295 2 4 135113776 Height bmse000295 2 5 145782048 Height bmse000295 2 6 72560048 Height bmse000295 2 7 67760856 Height bmse000295 2 8 140760752 Height bmse000295 2 9 158470976 Height bmse000295 2 10 57483836 Height bmse000295 2 11 55350104 Height bmse000295 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 1 169.066 bmse000295 2 2 1 154.645 bmse000295 2 3 1 144.484 bmse000295 2 4 1 105.374 bmse000295 2 5 1 91.001 bmse000295 2 6 1 86.096 bmse000295 2 7 1 86.001 bmse000295 2 8 1 76.476 bmse000295 2 9 1 72.187 bmse000295 2 10 1 67.540 bmse000295 2 11 1 67.485 bmse000295 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 bmse000295 _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 bmse000295 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 bmse000295 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000295 3 2 bmse000295 3 3 bmse000295 3 4 bmse000295 3 5 bmse000295 3 6 bmse000295 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000295 3 2 0.5 integration bmse000295 3 3 0.5 integration bmse000295 3 4 0.5 integration bmse000295 3 5 0.5 integration bmse000295 3 6 0.5 integration bmse000295 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 1 144.473 s bmse000295 3 2 1 105.361 s bmse000295 3 3 1 90.983 s bmse000295 3 4 1 86.043 d bmse000295 3 5 1 76.468 s bmse000295 3 6 1 72.171 s bmse000295 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 1 144.473 1 1 1 1 C2 bmse000295 3 2 1 105.361 1 1 1 1 C1 bmse000295 3 3 1 90.983 1 1 1 1 C8 bmse000295 3 4 1 86.043 1 1 1 1 C4 bmse000295 3 5 1 76.468 1 1 1 1 C7 bmse000295 3 6 1 72.171 1 1 1 1 C6 bmse000295 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 bmse000295 _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 bmse000295 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 bmse000295 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000295 4 2 bmse000295 4 3 bmse000295 4 4 bmse000295 4 5 bmse000295 4 6 bmse000295 4 7 bmse000295 4 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 1 144.473 positive s bmse000295 4 2 1 105.361 positive s bmse000295 4 3 1 90.983 positive s bmse000295 4 4 1 86.043 positive d bmse000295 4 5 1 76.468 positive s bmse000295 4 6 1 72.171 positive s bmse000295 4 7 1 67.495 negative d bmse000295 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 1 144.473 1 1 1 1 C2 bmse000295 4 2 1 105.361 1 1 1 1 C1 bmse000295 4 3 1 90.983 1 1 1 1 C8 bmse000295 4 4 1 86.043 1 1 1 1 C4 bmse000295 4 5 1 76.468 1 1 1 1 C7 bmse000295 4 6 1 72.171 1 1 1 1 C6 bmse000295 4 7 1 67.495 1 1 1 1 C3 bmse000295 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 bmse000295 _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 bmse000295 5 2 C 13 'Full C' 11954.5726240287 bmse000295 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 bmse000295 5 3 $software_3 bmse000295 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000295 5 2 bmse000295 5 3 bmse000295 5 4 bmse000295 5 5 bmse000295 5 6 bmse000295 5 7 bmse000295 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 7.983 1JCH bmse000295 5 1 2 144.359 1JCH bmse000295 5 2 1 5.971 1JCH bmse000295 5 2 2 105.256 1JCH bmse000295 5 3 1 5.989 1JCH bmse000295 5 3 2 90.903 1JCH bmse000295 5 4 1 4.283 1JCH bmse000295 5 4 2 85.885 1JCH bmse000295 5 5 1 4.406 1JCH bmse000295 5 5 2 76.352 1JCH bmse000295 5 6 1 4.452 1JCH bmse000295 5 6 2 72.084 1JCH bmse000295 5 7 1 4.251 LR bmse000295 5 7 2 67.413 LR bmse000295 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.983 1 1 1 1 H31 ? bmse000295 5 1 2 144.359 1 1 1 1 C2 ? bmse000295 5 2 1 5.971 1 1 1 1 H37 ? bmse000295 5 2 1 5.971 1 1 1 1 H30 ? bmse000295 5 2 2 105.256 1 1 1 1 C1 ? bmse000295 5 3 1 5.989 1 1 1 1 H37 1 bmse000295 5 3 1 5.989 1 1 1 1 H30 1 bmse000295 5 3 2 90.903 1 1 1 1 C8 1 bmse000295 5 4 1 4.283 1 1 1 1 H34 ? bmse000295 5 4 2 85.885 1 1 1 1 C4 ? bmse000295 5 5 1 4.406 1 1 1 1 H36 ? bmse000295 5 5 2 76.352 1 1 1 1 C7 ? bmse000295 5 6 1 4.452 1 1 1 1 H35 ? bmse000295 5 6 2 72.084 1 1 1 1 C6 ? bmse000295 5 7 1 4.251 1 1 1 1 H32 ? bmse000295 5 7 1 4.251 1 1 1 1 H33 ? bmse000295 5 7 2 67.413 1 1 1 1 C3 ? bmse000295 5 stop_ save_