data_bmse000272 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000272 _Entry.Title CDP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _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/BMSE000272 _Entry.BMRB_internal_directory_name CDP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000272 2 Ian Lewis ? bmse000272 3 Gareth Westler ? bmse000272 4 Mark Anderson E. bmse000272 5 John Markley L. bmse000272 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 bmse000272 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000272 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000272 '1H chemical shifts' 8 bmse000272 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' bmse000272 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000272 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000272 4 . . 2007-10-03 2006-04-13 update Author 'Transitions and assignments provided by Gareth Westler' bmse000272 5 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000272 6 . . 2008-04-24 2006-04-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000272 7 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000272 8 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000272 9 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000272 10 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000272 11 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000272 12 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000272 13 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000272 14 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000272 15 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000272 16 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000272 17 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000272 18 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165077 to database loop' bmse000272 19 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000272 20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000272 21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000272 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000272 _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. bmse000272 1 2 T. Barrett T. ? bmse000272 1 3 D. Benson D. A. bmse000272 1 4 S. Bryant S. H. bmse000272 1 5 K. Canese K. ? bmse000272 1 6 V. Chetvenin V. ? bmse000272 1 7 D. Church D. M. bmse000272 1 8 M. DiCuccio M. ? bmse000272 1 9 R. Edgar R. ? bmse000272 1 10 S. Federhen S. ? bmse000272 1 11 L. Geer L. Y. bmse000272 1 12 W. Helmberg W. ? bmse000272 1 13 Y. Kapustin Y. ? bmse000272 1 14 D. Kenton D. L. bmse000272 1 15 O. Khovayko O. ? bmse000272 1 16 D. Lipman D. J. bmse000272 1 17 T. Madden T. L. bmse000272 1 18 D. Maglott D. R. bmse000272 1 19 J. Ostell J. ? bmse000272 1 20 K. Pruitt K. D. bmse000272 1 21 G. Schuler G. D. bmse000272 1 22 L. Schriml L. M. bmse000272 1 23 E. Sequeira E. ? bmse000272 1 24 S. Sherry S. T. bmse000272 1 25 K. Sirotkin K. ? bmse000272 1 26 A. Souvorov A. ? bmse000272 1 27 G. Starchenko G. ? bmse000272 1 28 T. Suzek T. O. bmse000272 1 29 R. Tatusov R. ? bmse000272 1 30 T. Tatusova T. A. bmse000272 1 31 L. Bagner L. ? bmse000272 1 32 E. Yaschenko E. ? bmse000272 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000272 _Assembly.ID 1 _Assembly.Name CDP _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 CDP 1 $CDP yes native no no bmse000272 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CDP _Entity.Sf_category entity _Entity.Sf_framecode CDP _Entity.Entry_ID bmse000272 _Entity.ID 1 _Entity.Name CDP _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 bmse000272 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 bmse000272 _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 $CDP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000272 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 bmse000272 _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 $CDP 'chemical synthesis' bmse000272 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 bmse000272 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name CDP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H15 N3 O11 P2' _Chem_comp.Formula_weight 403.1764220000 _Chem_comp.Formula_mono_iso_wt_nat 403.01818136 _Chem_comp.Formula_mono_iso_wt_13C 412.0483749 _Chem_comp.Formula_mono_iso_wt_15N 406.00928604 _Chem_comp.Formula_mono_iso_wt_13C_15N 415.03947958 _Chem_comp.Image_file_name bmse000272.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000272.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 "Cytidine 5'-diphosphate" synonym bmse000272 1 'Cytidine coenzyme' synonym bmse000272 1 CDP synonym bmse000272 1 "Cytidine 5'-diphosphoric acid" synonym bmse000272 1 "Cytidine 5'-pyrophosphoric acid" synonym bmse000272 1 5'-CDP synonym bmse000272 1 "CYTIDINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)" synonym bmse000272 1 Cytidine-5'-diphosphate synonym bmse000272 1 'Cytidine diphosphate' synonym bmse000272 1 "Cytidine 5'-(trihydrogen diphosphate)" synonym bmse000272 1 "Cytidine 5'-pyrophosphate" synonym bmse000272 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/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; INCHI na na bmse000272 1 InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHI ALATIS 3.003 bmse000272 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-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000272 1 ; [[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000272 1 ; [[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000272 1 ; [[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000272 1 ; [[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000272 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)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O bmse000272 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 P25 P 6.8909 -2.6495 1 bmse000272 1 P24 P 8.4732 -3.3539 2 bmse000272 1 O23 O 7.4787 -3.4585 3 bmse000272 1 O21 O 6.3031 -1.8404 4 bmse000272 1 O19 O 7.6999 -2.0617 5 bmse000272 1 O16 O 9.4677 -3.2494 6 bmse000272 1 O17 O 8.5778 -4.3485 7 bmse000272 1 O14 O 2.4607 0.1241 8 bmse000272 1 O13 O 3.1330 -1.9450 9 bmse000272 1 O22 O 5.0298 -0.1849 10 bmse000272 1 O20 O 6.0819 -3.2372 11 bmse000272 1 O18 O 8.3687 -2.3594 12 bmse000272 1 O15 O 2.4888 1.4029 13 bmse000272 1 N10 N 4.2208 4.4029 14 bmse000272 1 N12 N 4.2208 1.4029 15 bmse000272 1 N11 N 3.3548 2.9029 16 bmse000272 1 C3 C 5.3086 -1.9450 17 bmse000272 1 C8 C 4.2208 0.4029 18 bmse000272 1 C4 C 4.7208 -1.1359 19 bmse000272 1 C7 C 3.4118 -0.1849 20 bmse000272 1 C6 C 3.7208 -1.1359 21 bmse000272 1 C9 C 3.3548 1.9029 22 bmse000272 1 C5 C 4.2208 3.4029 23 bmse000272 1 C2 C 5.0868 1.9029 24 bmse000272 1 C1 C 5.0868 2.9029 25 bmse000272 1 H40 H 7.6351 -1.4451 26 bmse000272 1 H38 H 9.8322 -3.7510 27 bmse000272 1 H39 H 8.0762 -4.7129 28 bmse000272 1 H37 H 2.0000 -0.2907 29 bmse000272 1 H36 H 3.3852 -2.5114 30 bmse000272 1 H34 H 4.7578 4.7129 31 bmse000272 1 H35 H 3.6839 4.7129 32 bmse000272 1 H28 H 4.7514 -2.2168 33 bmse000272 1 H29 H 5.4795 -2.5409 34 bmse000272 1 H33 H 3.6684 0.6844 35 bmse000272 1 H30 H 5.3332 -1.0390 36 bmse000272 1 H32 H 2.9734 -0.6233 37 bmse000272 1 H31 H 3.1085 -1.0390 38 bmse000272 1 H27 H 5.6238 1.5929 39 bmse000272 1 H26 H 5.6238 3.2129 40 bmse000272 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P25 P1 BMRB bmse000272 1 P24 P2 BMRB bmse000272 1 O23 O3 BMRB bmse000272 1 O21 O4 BMRB bmse000272 1 O19 O5 BMRB bmse000272 1 O16 O6 BMRB bmse000272 1 O17 O7 BMRB bmse000272 1 O14 O8 BMRB bmse000272 1 O13 O9 BMRB bmse000272 1 O22 O10 BMRB bmse000272 1 O20 O11 BMRB bmse000272 1 O18 O12 BMRB bmse000272 1 O15 O13 BMRB bmse000272 1 N10 N14 BMRB bmse000272 1 N12 N15 BMRB bmse000272 1 N11 N16 BMRB bmse000272 1 C3 C17 BMRB bmse000272 1 C8 C18 BMRB bmse000272 1 C4 C19 BMRB bmse000272 1 C7 C20 BMRB bmse000272 1 C6 C21 BMRB bmse000272 1 C9 C22 BMRB bmse000272 1 C5 C23 BMRB bmse000272 1 C2 C24 BMRB bmse000272 1 C1 C25 BMRB bmse000272 1 H40 H26 BMRB bmse000272 1 H38 H27 BMRB bmse000272 1 H39 H28 BMRB bmse000272 1 H37 H29 BMRB bmse000272 1 H36 H30 BMRB bmse000272 1 H34 H31 BMRB bmse000272 1 H35 H32 BMRB bmse000272 1 H28 H33 BMRB bmse000272 1 H29 H34 BMRB bmse000272 1 H33 H35 BMRB bmse000272 1 H30 H36 BMRB bmse000272 1 H32 H37 BMRB bmse000272 1 H31 H38 BMRB bmse000272 1 H27 H39 BMRB bmse000272 1 H26 H40 BMRB bmse000272 1 P25 P25 ALATIS bmse000272 1 P24 P24 ALATIS bmse000272 1 O23 O23 ALATIS bmse000272 1 O21 O21 ALATIS bmse000272 1 O19 O19 ALATIS bmse000272 1 O16 O16 ALATIS bmse000272 1 O17 O17 ALATIS bmse000272 1 O14 O14 ALATIS bmse000272 1 O13 O13 ALATIS bmse000272 1 O22 O22 ALATIS bmse000272 1 O20 O20 ALATIS bmse000272 1 O18 O18 ALATIS bmse000272 1 O15 O15 ALATIS bmse000272 1 N10 N10 ALATIS bmse000272 1 N12 N12 ALATIS bmse000272 1 N11 N11 ALATIS bmse000272 1 C3 C3 ALATIS bmse000272 1 C8 C8 ALATIS bmse000272 1 C4 C4 ALATIS bmse000272 1 C7 C7 ALATIS bmse000272 1 C6 C6 ALATIS bmse000272 1 C9 C9 ALATIS bmse000272 1 C5 C5 ALATIS bmse000272 1 C2 C2 ALATIS bmse000272 1 C1 C1 ALATIS bmse000272 1 H40 H40 ALATIS bmse000272 1 H38 H38 ALATIS bmse000272 1 H39 H39 ALATIS bmse000272 1 H37 H37 ALATIS bmse000272 1 H36 H36 ALATIS bmse000272 1 H34 H34 ALATIS bmse000272 1 H35 H35 ALATIS bmse000272 1 H28 H28 ALATIS bmse000272 1 H29 H29 ALATIS bmse000272 1 H33 H33 ALATIS bmse000272 1 H30 H30 ALATIS bmse000272 1 H32 H32 ALATIS bmse000272 1 H31 H31 ALATIS bmse000272 1 H27 H27 ALATIS bmse000272 1 H26 H26 ALATIS bmse000272 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 P25 O23 bmse000272 1 2 covalent SING P25 O21 bmse000272 1 3 covalent SING P25 O19 bmse000272 1 4 covalent DOUB P25 O20 bmse000272 1 5 covalent SING P24 O23 bmse000272 1 6 covalent SING P24 O16 bmse000272 1 7 covalent SING P24 O17 bmse000272 1 8 covalent DOUB P24 O18 bmse000272 1 9 covalent SING O21 C3 bmse000272 1 10 covalent SING O19 H40 bmse000272 1 11 covalent SING O16 H38 bmse000272 1 12 covalent SING O17 H39 bmse000272 1 13 covalent SING C7 O14 bmse000272 1 14 covalent SING O14 H37 bmse000272 1 15 covalent SING C6 O13 bmse000272 1 16 covalent SING O13 H36 bmse000272 1 17 covalent SING O22 C8 bmse000272 1 18 covalent SING O22 C4 bmse000272 1 19 covalent DOUB O15 C9 bmse000272 1 20 covalent SING N10 C5 bmse000272 1 21 covalent SING N10 H34 bmse000272 1 22 covalent SING N10 H35 bmse000272 1 23 covalent SING C8 N12 bmse000272 1 24 covalent SING N12 C9 bmse000272 1 25 covalent SING N12 C2 bmse000272 1 26 covalent SING N11 C9 bmse000272 1 27 covalent DOUB N11 C5 bmse000272 1 28 covalent SING C4 C3 bmse000272 1 29 covalent SING C3 H28 bmse000272 1 30 covalent SING C3 H29 bmse000272 1 31 covalent SING C8 C7 bmse000272 1 32 covalent SING C8 H33 bmse000272 1 33 covalent SING C4 C6 bmse000272 1 34 covalent SING C4 H30 bmse000272 1 35 covalent SING C7 C6 bmse000272 1 36 covalent SING C7 H32 bmse000272 1 37 covalent SING C6 H31 bmse000272 1 38 covalent SING C5 C1 bmse000272 1 39 covalent DOUB C2 C1 bmse000272 1 40 covalent SING C2 H27 bmse000272 1 41 covalent SING C1 H26 bmse000272 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 85165077 sid CDP 'matching entry' bmse000272 1 no PubChem 149027 sid CDP 'matching entry' bmse000272 1 no PubChem 3412 sid CDP 'matching entry' bmse000272 1 no PubChem 6132 cid CDP 'matching entry' bmse000272 1 no KEGG C00112 'compound ID' CDP 'matching entry' bmse000272 1 no ChemIDplus 000063387 ? CDP 'matching entry' bmse000272 1 no 'CAS Registry' 63-38-7 'registry number' CDP 'matching entry' bmse000272 1 no EINECS 200-557-1 ? CDP 'matching entry' bmse000272 1 no 'Beilstein Handbook Reference' 4-25-00-03675 ? CDP 'matching entry' bmse000272 1 no PDB CDP 'Chemical Component' CDP 'matching entry' bmse000272 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 bmse000272 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000272 _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 CDP 'natural abundance' 1 $CDP Solute saturation mM 'P-L Biochemicals' 'CDP sodium salt' 213001 bmse000272 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000272 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000272 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000272 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000272 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 bmse000272 _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 bmse000272 1 temperature 298 K bmse000272 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000272 _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' bmse000272 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000272 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000272 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000272 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000272 2 Processing bmse000272 2 'Data analysis' bmse000272 2 'Peak picking' bmse000272 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000272 _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' bmse000272 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000272 3 'Peak picking' bmse000272 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000272 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000272 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000272 4 'Peak picking' bmse000272 4 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 bmse000272 _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 bmse000272 _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 bmse000272 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000272 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000272 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000272 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000272 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000272 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' bmse000272 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000272 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000272 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000272 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000272 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000272 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000272 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000272 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000272 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000272 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000272 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000272 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000272 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000272 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000272 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000272 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000272 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000272 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 bmse000272 _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 bmse000272 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000272 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 bmse000272 _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 bmse000272 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000272 1 3 '1D 13C' 1 $sample_1 bmse000272 1 4 '1D DEPT90' 1 $sample_1 bmse000272 1 5 '1D DEPT135' 1 $sample_1 bmse000272 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000272 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 bmse000272 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 66.61 1 C17 ? bmse000272 1 2 1 1 1 C8 C 13 85.299 1 C18 ? bmse000272 1 3 1 1 1 C4 C 13 92.228 1 C19 ? bmse000272 1 4 1 1 1 C7 C 13 71.486 1 C20 ? bmse000272 1 5 1 1 1 C6 C 13 77.009 1 C21 ? bmse000272 1 6 1 1 1 C9 C 13 160.399 1 C22 'Theoretical calculations used for assignment' bmse000272 1 7 1 1 1 C5 C 13 168.875 1 C23 'Theoretical calculations used for assignment' bmse000272 1 8 1 1 1 C2 C 13 144.264 1 C24 'Theoretical calculations used for assignment' bmse000272 1 9 1 1 1 C1 C 13 99.226 1 C25 'Theoretical calculations used for assignment' bmse000272 1 10 1 1 1 H28 H 1 4.241 1 H33 'Same shift as 34' bmse000272 1 11 1 1 1 H29 H 1 4.241 1 H34 'Same shift as 33' bmse000272 1 12 1 1 1 H33 H 1 4.241 1 H35 ? bmse000272 1 13 1 1 1 H30 H 1 5.965 1 H36 ? bmse000272 1 14 1 1 1 H32 H 1 4.406 1 H37 ? bmse000272 1 15 1 1 1 H31 H 1 4.317 1 H38 ? bmse000272 1 16 1 1 1 H27 H 1 7.983 1 H39 ? bmse000272 1 17 1 1 1 H26 H 1 6.112 1 H40 ? bmse000272 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 bmse000272 _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 bmse000272 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 bmse000272 1 2 $software_4 bmse000272 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000272 1 2 bmse000272 1 3 bmse000272 1 4 bmse000272 1 5 bmse000272 1 6 bmse000272 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 volume bmse000272 1 2 1 volume bmse000272 1 3 1 volume bmse000272 1 4 1 volume bmse000272 1 5 1 volume bmse000272 1 6 3 volume bmse000272 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 7.983 d bmse000272 1 2 1 6.112 d bmse000272 1 3 1 5.965 d bmse000272 1 4 1 4.406 t bmse000272 1 5 1 4.317 t bmse000272 1 6 1 4.241 d bmse000272 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_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 7.983 1 1 1 H27 bmse000272 1 2 1 6.112 1 1 1 H26 bmse000272 1 3 1 5.965 1 1 1 H30 bmse000272 1 4 1 4.406 1 1 1 H32 bmse000272 1 5 1 4.317 1 1 1 H31 bmse000272 1 6 1 4.241 1 1 1 H28 bmse000272 1 6 1 4.241 1 1 1 H29 bmse000272 1 6 1 4.241 1 1 1 H33 bmse000272 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000272 1 2 bmse000272 1 3 bmse000272 1 4 bmse000272 1 5 bmse000272 1 6 bmse000272 1 7 bmse000272 1 8 bmse000272 1 9 bmse000272 1 10 bmse000272 1 11 bmse000272 1 12 bmse000272 1 13 bmse000272 1 14 bmse000272 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.161 Height bmse000272 1 2 1.232 Height bmse000272 1 3 1.256 Height bmse000272 1 4 1.225 Height bmse000272 1 5 1.194 Height bmse000272 1 6 1.229 Height bmse000272 1 7 0.456 Height bmse000272 1 8 0.923 Height bmse000272 1 9 0.620 Height bmse000272 1 10 0.840 Height bmse000272 1 11 0.967 Height bmse000272 1 12 0.573 Height bmse000272 1 13 2.341 Height bmse000272 1 14 1.884 Height bmse000272 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 7.986 bmse000272 1 2 1 7.967 bmse000272 1 3 1 6.122 bmse000272 1 4 1 6.104 bmse000272 1 5 1 5.968 bmse000272 1 6 1 5.959 bmse000272 1 7 1 4.419 bmse000272 1 8 1 4.406 bmse000272 1 9 1 4.393 bmse000272 1 10 1 4.326 bmse000272 1 11 1 4.316 bmse000272 1 12 1 4.304 bmse000272 1 13 1 4.246 bmse000272 1 14 1 4.235 bmse000272 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 bmse000272 _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 bmse000272 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 bmse000272 2 2 $software_4 bmse000272 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000272 2 2 bmse000272 2 3 bmse000272 2 4 bmse000272 2 5 bmse000272 2 6 bmse000272 2 7 bmse000272 2 8 bmse000272 2 9 bmse000272 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 1 168.875 s bmse000272 2 2 1 160.399 s bmse000272 2 3 1 144.264 s bmse000272 2 4 1 99.226 s bmse000272 2 5 1 92.228 s bmse000272 2 6 1 85.299 d bmse000272 2 7 1 77.009 s bmse000272 2 8 1 71.486 s bmse000272 2 9 1 66.61 d bmse000272 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_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 1 168.875 1 1 1 C5 'Theoretical calculations used for assignment' bmse000272 2 2 1 160.399 1 1 1 C9 'Theoretical calculations used for assignment' bmse000272 2 3 1 144.264 1 1 1 C2 'Theoretical calculations used for assignment' bmse000272 2 4 1 99.226 1 1 1 C1 'Theoretical calculations used for assignment' bmse000272 2 5 1 92.228 1 1 1 C4 ? bmse000272 2 6 1 85.299 1 1 1 C8 ? bmse000272 2 7 1 77.009 1 1 1 C6 ? bmse000272 2 8 1 71.486 1 1 1 C7 ? bmse000272 2 9 1 66.61 1 1 1 C3 ? bmse000272 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000272 2 2 bmse000272 2 3 bmse000272 2 4 bmse000272 2 5 bmse000272 2 6 bmse000272 2 7 bmse000272 2 8 bmse000272 2 9 bmse000272 2 10 bmse000272 2 11 bmse000272 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 42.619 Height bmse000272 2 2 40.056 Height bmse000272 2 3 74.019 Height bmse000272 2 4 82.476 Height bmse000272 2 5 96.174 Height bmse000272 2 6 49.026 Height bmse000272 2 7 45.629 Height bmse000272 2 8 109.301 Height bmse000272 2 9 102.350 Height bmse000272 2 10 37.981 Height bmse000272 2 11 38.285 Height bmse000272 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 1 168.901 bmse000272 2 2 1 160.424 bmse000272 2 3 1 144.291 bmse000272 2 4 1 99.247 bmse000272 2 5 1 92.253 bmse000272 2 6 1 85.357 bmse000272 2 7 1 85.273 bmse000272 2 8 1 77.026 bmse000272 2 9 1 71.510 bmse000272 2 10 1 66.660 bmse000272 2 11 1 66.604 bmse000272 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 bmse000272 _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 bmse000272 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 bmse000272 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000272 3 2 bmse000272 3 3 bmse000272 3 4 bmse000272 3 5 bmse000272 3 6 bmse000272 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 1 144.27 s bmse000272 3 2 1 99.228 s bmse000272 3 3 1 92.233 s bmse000272 3 4 1 85.307 d bmse000272 3 5 1 77.009 s bmse000272 3 6 1 71.49 s bmse000272 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_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 1 144.27 1 1 1 C2 bmse000272 3 2 1 99.228 1 1 1 C1 bmse000272 3 3 1 92.233 1 1 1 C4 bmse000272 3 4 1 85.307 1 1 1 C8 bmse000272 3 5 1 77.009 1 1 1 C6 bmse000272 3 6 1 71.49 1 1 1 C7 bmse000272 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 bmse000272 _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 bmse000272 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 bmse000272 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000272 4 2 bmse000272 4 3 bmse000272 4 4 bmse000272 4 5 bmse000272 4 6 bmse000272 4 7 bmse000272 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 1 144.27 positive s bmse000272 4 2 1 99.225 positive s bmse000272 4 3 1 92.233 positive s bmse000272 4 4 1 85.299 positive d bmse000272 4 5 1 77.009 positive s bmse000272 4 6 1 71.49 positive s bmse000272 4 7 1 66.616 negative d bmse000272 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_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 1 144.27 1 1 1 C2 bmse000272 4 2 1 99.225 1 1 1 C1 bmse000272 4 3 1 92.233 1 1 1 C4 bmse000272 4 4 1 85.299 1 1 1 C8 bmse000272 4 5 1 77.009 1 1 1 C6 bmse000272 4 6 1 71.49 1 1 1 C7 bmse000272 4 7 1 66.616 1 1 1 C3 bmse000272 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000272 _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 bmse000272 5 2 C 13 'Full C' 12172.8545343883 bmse000272 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 bmse000272 5 3 $software_3 bmse000272 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000272 5 2 '1 bond' bmse000272 5 3 '1 bond' bmse000272 5 4 '1 bond' bmse000272 5 5 '1 bond' bmse000272 5 6 '1 bond' bmse000272 5 7 '1 bond' bmse000272 5 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 7.983 bmse000272 5 1 2 144.271 bmse000272 5 2 1 6.124 bmse000272 5 2 2 99.15 bmse000272 5 3 1 5.971 bmse000272 5 3 2 92.222 bmse000272 5 4 1 4.261 bmse000272 5 4 2 85.243 bmse000272 5 5 1 4.328 bmse000272 5 5 2 76.971 bmse000272 5 6 1 4.416 bmse000272 5 6 2 71.37 bmse000272 5 7 1 4.249 bmse000272 5 7 2 66.502 bmse000272 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_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 H27 'Long range coupling with peak(s) 2' bmse000272 5 1 2 144.271 1 1 1 C2 ? bmse000272 5 2 1 6.124 1 1 1 H26 'Long range coupling with peak(s) 1' bmse000272 5 2 2 99.15 1 1 1 C1 ? bmse000272 5 3 1 5.971 1 1 1 H30 'Long range coupling with peak(s) 5' bmse000272 5 3 2 92.222 1 1 1 C4 ? bmse000272 5 4 1 4.261 1 1 1 H33 'Long range coupling with peak(s) 6' bmse000272 5 4 2 85.243 1 1 1 C8 ? bmse000272 5 5 1 4.328 1 1 1 H31 'Long range coupling with peak(s) 3, 6' bmse000272 5 5 2 76.971 1 1 1 C6 ? bmse000272 5 6 1 4.416 1 1 1 H32 'Long range coupling with peak(s) 4, 5' bmse000272 5 6 2 71.37 1 1 1 C7 ? bmse000272 5 7 1 4.249 1 1 1 H28 ? bmse000272 5 7 1 4.249 1 1 1 H29 ? bmse000272 5 7 2 66.502 1 1 1 C3 ? bmse000272 5 stop_ save_