data_bmse000277 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000277 _Entry.Title CTP _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/BMSE000277 _Entry.BMRB_internal_directory_name CTP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000277 2 Ian Lewis ? bmse000277 3 Gareth Westler ? bmse000277 4 Mark Anderson E. bmse000277 5 John Markley L. bmse000277 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 bmse000277 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000277 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000277 '1H chemical shifts' 8 bmse000277 stop_ loop_ _Release.Release_number _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' bmse000277 2 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000277 3 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000277 4 2007-10-03 2006-04-13 update Author 'Transitions and assignments provided by Gareth Westler' bmse000277 5 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000277 6 2008-04-24 2006-04-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000277 7 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000277 8 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000277 9 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000277 10 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000277 11 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000277 12 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000277 13 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000277 14 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000277 15 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000277 16 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000277 17 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000277 18 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165082 to database loop' bmse000277 19 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000277 20 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000277 21 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000277 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000277 _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. bmse000277 1 2 T. Barrett T. ? bmse000277 1 3 D. Benson D. A. bmse000277 1 4 S. Bryant S. H. bmse000277 1 5 K. Canese K. ? bmse000277 1 6 V. Chetvenin V. ? bmse000277 1 7 D. Church D. M. bmse000277 1 8 M. DiCuccio M. ? bmse000277 1 9 R. Edgar R. ? bmse000277 1 10 S. Federhen S. ? bmse000277 1 11 L. Geer L. Y. bmse000277 1 12 W. Helmberg W. ? bmse000277 1 13 Y. Kapustin Y. ? bmse000277 1 14 D. Kenton D. L. bmse000277 1 15 O. Khovayko O. ? bmse000277 1 16 D. Lipman D. J. bmse000277 1 17 T. Madden T. L. bmse000277 1 18 D. Maglott D. R. bmse000277 1 19 J. Ostell J. ? bmse000277 1 20 K. Pruitt K. D. bmse000277 1 21 G. Schuler G. D. bmse000277 1 22 L. Schriml L. M. bmse000277 1 23 E. Sequeira E. ? bmse000277 1 24 S. Sherry S. T. bmse000277 1 25 K. Sirotkin K. ? bmse000277 1 26 A. Souvorov A. ? bmse000277 1 27 G. Starchenko G. ? bmse000277 1 28 T. Suzek T. O. bmse000277 1 29 R. Tatusov R. ? bmse000277 1 30 T. Tatusova T. A. bmse000277 1 31 L. Bagner L. ? bmse000277 1 32 E. Yaschenko E. ? bmse000277 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000277 _Assembly.ID 1 _Assembly.Name CTP _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 CTP 1 $CTP yes native no no bmse000277 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CTP _Entity.Sf_category entity _Entity.Sf_framecode CTP _Entity.Entry_ID bmse000277 _Entity.ID 1 _Entity.Name CTP _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 bmse000277 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 bmse000277 _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 $CTP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000277 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 bmse000277 _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 $CTP 'chemical synthesis' bmse000277 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 bmse000277 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name CTP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(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 H16 N3 O14 P3' _Chem_comp.Formula_weight 483.1563230000 _Chem_comp.Formula_mono_iso_wt_nat 482.984511769 _Chem_comp.Formula_mono_iso_wt_13C 492.014705309 _Chem_comp.Formula_mono_iso_wt_15N 485.975616448 _Chem_comp.Formula_mono_iso_wt_13C_15N 495.0058099884 _Chem_comp.Image_file_name bmse000277.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000277.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'-triphosphate synonym bmse000277 1 5'-CTP synonym bmse000277 1 "Cytidine 5'-triphosphoric acid" synonym bmse000277 1 "Cytidine 3'-triphosphate" synonym bmse000277 1 'Cytidine triphosphate' synonym bmse000277 1 "Cytidine 5'-(tetrahydrogen triphosphate)" synonym bmse000277 1 CTP synonym bmse000277 1 "CYTIDINE, 5'-(TETRAHYDROGEN TRIPHOSPHATE)" synonym bmse000277 1 "Cytidine 5'-triphosphate" synonym bmse000277 1 'Deoxycytosine triphosphate' synonym bmse000277 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/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; INCHI na na bmse000277 1 InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHI ALATIS 3.003 bmse000277 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]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000277 1 ; [[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000277 1 ; [[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000277 1 ; [[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000277 1 ; [[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000277 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)OP(=O)(O)O)O)O bmse000277 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 -3.2767 1 bmse000277 1 P28 P 6.8909 -2.5722 2 bmse000277 1 P27 P 10.0555 -3.9812 3 bmse000277 1 O26 O 7.4787 -3.3812 4 bmse000277 1 O25 O 9.4677 -3.1721 5 bmse000277 1 O23 O 6.3031 -1.7632 6 bmse000277 1 O21 O 8.5778 -4.2712 7 bmse000277 1 O19 O 7.6999 -1.9844 8 bmse000277 1 O16 O 10.6433 -4.7902 9 bmse000277 1 O17 O 10.8645 -3.3934 10 bmse000277 1 O14 O 2.4607 0.2014 11 bmse000277 1 O13 O 3.1330 -1.8677 12 bmse000277 1 O24 O 5.0298 -0.1076 13 bmse000277 1 O22 O 8.3687 -2.2821 14 bmse000277 1 O20 O 6.0819 -3.1600 15 bmse000277 1 O18 O 9.2465 -4.5689 16 bmse000277 1 O15 O 2.4888 1.4802 17 bmse000277 1 N10 N 4.2208 4.4802 18 bmse000277 1 N12 N 4.2208 1.4802 19 bmse000277 1 N11 N 3.3548 2.9802 20 bmse000277 1 C3 C 5.3086 -1.8677 21 bmse000277 1 C8 C 4.2208 0.4802 22 bmse000277 1 C4 C 4.7208 -1.0587 23 bmse000277 1 C7 C 3.4118 -0.1076 24 bmse000277 1 C6 C 3.7208 -1.0587 25 bmse000277 1 C9 C 3.3548 1.9802 26 bmse000277 1 C5 C 4.2208 3.4802 27 bmse000277 1 C2 C 5.0868 1.9802 28 bmse000277 1 C1 C 5.0868 2.9802 29 bmse000277 1 H45 H 8.0762 -4.6356 30 bmse000277 1 H44 H 7.6351 -1.3678 31 bmse000277 1 H42 H 11.2599 -4.7254 32 bmse000277 1 H43 H 10.7997 -2.7768 33 bmse000277 1 H41 H 2.0000 -0.2135 34 bmse000277 1 H40 H 3.3852 -2.4341 35 bmse000277 1 H38 H 4.7578 4.7902 36 bmse000277 1 H39 H 3.6839 4.7902 37 bmse000277 1 H32 H 4.7514 -2.1395 38 bmse000277 1 H33 H 5.4795 -2.4637 39 bmse000277 1 H37 H 3.6684 0.7616 40 bmse000277 1 H34 H 5.3332 -0.9617 41 bmse000277 1 H36 H 3.3148 0.5048 42 bmse000277 1 H35 H 3.1085 -0.9617 43 bmse000277 1 H31 H 5.6238 1.6702 44 bmse000277 1 H30 H 5.6238 3.2902 45 bmse000277 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 bmse000277 1 P28 P2 BMRB bmse000277 1 P27 P3 BMRB bmse000277 1 O26 O4 BMRB bmse000277 1 O25 O5 BMRB bmse000277 1 O23 O6 BMRB bmse000277 1 O21 O7 BMRB bmse000277 1 O19 O8 BMRB bmse000277 1 O16 O9 BMRB bmse000277 1 O17 O10 BMRB bmse000277 1 O14 O11 BMRB bmse000277 1 O13 O12 BMRB bmse000277 1 O24 O13 BMRB bmse000277 1 O22 O14 BMRB bmse000277 1 O20 O15 BMRB bmse000277 1 O18 O16 BMRB bmse000277 1 O15 O17 BMRB bmse000277 1 N10 N18 BMRB bmse000277 1 N12 N19 BMRB bmse000277 1 N11 N20 BMRB bmse000277 1 C3 C21 BMRB bmse000277 1 C8 C22 BMRB bmse000277 1 C4 C23 BMRB bmse000277 1 C7 C24 BMRB bmse000277 1 C6 C25 BMRB bmse000277 1 C9 C26 BMRB bmse000277 1 C5 C27 BMRB bmse000277 1 C2 C28 BMRB bmse000277 1 C1 C29 BMRB bmse000277 1 H45 H30 BMRB bmse000277 1 H44 H31 BMRB bmse000277 1 H42 H32 BMRB bmse000277 1 H43 H33 BMRB bmse000277 1 H41 H34 BMRB bmse000277 1 H40 H35 BMRB bmse000277 1 H38 H36 BMRB bmse000277 1 H39 H37 BMRB bmse000277 1 H32 H38 BMRB bmse000277 1 H33 H39 BMRB bmse000277 1 H37 H40 BMRB bmse000277 1 H34 H41 BMRB bmse000277 1 H36 H42 BMRB bmse000277 1 H35 H43 BMRB bmse000277 1 H31 H44 BMRB bmse000277 1 H30 H45 BMRB bmse000277 1 P29 P29 ALATIS bmse000277 1 P28 P28 ALATIS bmse000277 1 P27 P27 ALATIS bmse000277 1 O26 O26 ALATIS bmse000277 1 O25 O25 ALATIS bmse000277 1 O23 O23 ALATIS bmse000277 1 O21 O21 ALATIS bmse000277 1 O19 O19 ALATIS bmse000277 1 O16 O16 ALATIS bmse000277 1 O17 O17 ALATIS bmse000277 1 O14 O14 ALATIS bmse000277 1 O13 O13 ALATIS bmse000277 1 O24 O24 ALATIS bmse000277 1 O22 O22 ALATIS bmse000277 1 O20 O20 ALATIS bmse000277 1 O18 O18 ALATIS bmse000277 1 O15 O15 ALATIS bmse000277 1 N10 N10 ALATIS bmse000277 1 N12 N12 ALATIS bmse000277 1 N11 N11 ALATIS bmse000277 1 C3 C3 ALATIS bmse000277 1 C8 C8 ALATIS bmse000277 1 C4 C4 ALATIS bmse000277 1 C7 C7 ALATIS bmse000277 1 C6 C6 ALATIS bmse000277 1 C9 C9 ALATIS bmse000277 1 C5 C5 ALATIS bmse000277 1 C2 C2 ALATIS bmse000277 1 C1 C1 ALATIS bmse000277 1 H45 H45 ALATIS bmse000277 1 H44 H44 ALATIS bmse000277 1 H42 H42 ALATIS bmse000277 1 H43 H43 ALATIS bmse000277 1 H41 H41 ALATIS bmse000277 1 H40 H40 ALATIS bmse000277 1 H38 H38 ALATIS bmse000277 1 H39 H39 ALATIS bmse000277 1 H32 H32 ALATIS bmse000277 1 H33 H33 ALATIS bmse000277 1 H37 H37 ALATIS bmse000277 1 H34 H34 ALATIS bmse000277 1 H36 H36 ALATIS bmse000277 1 H35 H35 ALATIS bmse000277 1 H31 H31 ALATIS bmse000277 1 H30 H30 ALATIS bmse000277 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 bmse000277 1 2 covalent SING P29 O25 bmse000277 1 3 covalent SING P29 O21 bmse000277 1 4 covalent DOUB P29 O22 bmse000277 1 5 covalent SING P28 O26 bmse000277 1 6 covalent SING P28 O23 bmse000277 1 7 covalent SING P28 O19 bmse000277 1 8 covalent DOUB P28 O20 bmse000277 1 9 covalent SING P27 O25 bmse000277 1 10 covalent SING P27 O16 bmse000277 1 11 covalent SING P27 O17 bmse000277 1 12 covalent DOUB P27 O18 bmse000277 1 13 covalent SING O23 C3 bmse000277 1 14 covalent SING O21 H45 bmse000277 1 15 covalent SING O19 H44 bmse000277 1 16 covalent SING O16 H42 bmse000277 1 17 covalent SING O17 H43 bmse000277 1 18 covalent SING C7 O14 bmse000277 1 19 covalent SING O14 H41 bmse000277 1 20 covalent SING C6 O13 bmse000277 1 21 covalent SING O13 H40 bmse000277 1 22 covalent SING O24 C8 bmse000277 1 23 covalent SING O24 C4 bmse000277 1 24 covalent DOUB O15 C9 bmse000277 1 25 covalent SING N10 C5 bmse000277 1 26 covalent SING N10 H38 bmse000277 1 27 covalent SING N10 H39 bmse000277 1 28 covalent SING C8 N12 bmse000277 1 29 covalent SING N12 C9 bmse000277 1 30 covalent SING N12 C2 bmse000277 1 31 covalent SING N11 C9 bmse000277 1 32 covalent DOUB N11 C5 bmse000277 1 33 covalent SING C4 C3 bmse000277 1 34 covalent SING C3 H32 bmse000277 1 35 covalent SING C3 H33 bmse000277 1 36 covalent SING C8 C7 bmse000277 1 37 covalent SING C8 H37 bmse000277 1 38 covalent SING C4 C6 bmse000277 1 39 covalent SING C4 H34 bmse000277 1 40 covalent SING C7 C6 bmse000277 1 41 covalent SING C7 H36 bmse000277 1 42 covalent SING C6 H35 bmse000277 1 43 covalent SING C5 C1 bmse000277 1 44 covalent DOUB C2 C1 bmse000277 1 45 covalent SING C2 H31 bmse000277 1 46 covalent SING C1 H30 bmse000277 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 85165082 sid CTP 'matching entry' bmse000277 1 no PubChem 149079 sid CTP 'matching entry' bmse000277 1 no PubChem 3363 sid CTP 'matching entry' bmse000277 1 no PubChem 6176 cid CTP 'matching entry' bmse000277 1 no KEGG C00063 'compound ID' CTP 'matching entry' bmse000277 1 no ChemIDplus 000065474 ? CTP 'matching entry' bmse000277 1 no 'CAS Registry' 65-47-4 'registry number' CTP 'matching entry' bmse000277 1 no EINECS 200-611-4 ? CTP 'matching entry' bmse000277 1 no 'Beilstein Handbook Reference' 4-25-00-03676 ? CTP 'matching entry' bmse000277 1 no PDB CTP 'Chemical Component' CTP 'matching entry' bmse000277 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 bmse000277 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000277 _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 CTP 'natural abundance' 1 $CTP Solute saturation mM Sigma CTP C1546 bmse000277 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000277 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000277 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000277 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000277 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 bmse000277 _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 bmse000277 1 temperature 298 K bmse000277 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000277 _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' bmse000277 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000277 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000277 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000277 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000277 2 Processing bmse000277 2 'Data analysis' bmse000277 2 'Peak picking' bmse000277 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000277 _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' bmse000277 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000277 3 'Peak picking' bmse000277 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000277 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000277 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000277 4 'Peak picking' bmse000277 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 bmse000277 _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 bmse000277 _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 bmse000277 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000277 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000277 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000277 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000277 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000277 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' bmse000277 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000277 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000277 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000277 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000277 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000277 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000277 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000277 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000277 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000277 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000277 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000277 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000277 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000277 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000277 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000277 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000277 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000277 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 bmse000277 _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 bmse000277 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000277 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 bmse000277 _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 bmse000277 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000277 1 3 '1D 13C' 1 $sample_1 bmse000277 1 4 '1D DEPT90' 1 $sample_1 bmse000277 1 5 '1D DEPT135' 1 $sample_1 bmse000277 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000277 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 bmse000277 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 67.241 1 C21 ? bmse000277 1 2 1 1 1 C8 C 13 85.452 1 C22 ? bmse000277 1 3 1 1 1 C4 C 13 91.807 1 C23 ? bmse000277 1 4 1 1 1 C7 C 13 71.791 1 C24 ? bmse000277 1 5 1 1 1 C6 C 13 76.9 1 C25 ? bmse000277 1 6 1 1 1 C9 C 13 160.521 1 C26 'Theoretical calculations used for assignment' bmse000277 1 7 1 1 1 C5 C 13 168.899 1 C27 'Theoretical calculations used for assignment' bmse000277 1 8 1 1 1 C2 C 13 144.23 1 C28 'Theoretical calculations used for assignment' bmse000277 1 9 1 1 1 C1 C 13 99.352 1 C29 'Theoretical calculations used for assignment' bmse000277 1 10 1 1 1 H32 H 1 4.262 1 H38 ? bmse000277 1 11 1 1 1 H33 H 1 4.262 1 H39 ? bmse000277 1 12 1 1 1 H37 H 1 4.262 1 H40 ? bmse000277 1 13 1 1 1 H34 H 1 5.994 1 H41 ? bmse000277 1 14 1 1 1 H36 H 1 4.42 1 H42 ? bmse000277 1 15 1 1 1 H35 H 1 4.334 1 H43 ? bmse000277 1 16 1 1 1 H31 H 1 7.973 1 H44 ? bmse000277 1 17 1 1 1 H30 H 1 6.128 1 H45 ? bmse000277 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 bmse000277 _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 bmse000277 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 bmse000277 1 2 $software_4 bmse000277 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000277 1 2 bmse000277 1 3 bmse000277 1 4 bmse000277 1 5 bmse000277 1 6 bmse000277 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 bmse000277 1 2 1 volume bmse000277 1 3 1 volume bmse000277 1 4 1 volume bmse000277 1 5 1 volume bmse000277 1 6 3 volume bmse000277 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 7.973 d bmse000277 1 2 1 6.128 d bmse000277 1 3 1 5.994 d bmse000277 1 4 1 4.42 t bmse000277 1 5 1 4.334 t bmse000277 1 6 1 4.262 d bmse000277 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 7.973 1 1 1 H31 bmse000277 1 2 1 6.128 1 1 1 H30 bmse000277 1 3 1 5.994 1 1 1 H34 bmse000277 1 4 1 4.42 1 1 1 H36 bmse000277 1 5 1 4.334 1 1 1 H35 bmse000277 1 6 1 4.262 1 1 1 H32 bmse000277 1 6 1 4.262 1 1 1 H33 bmse000277 1 6 1 4.262 1 1 1 H37 bmse000277 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000277 1 2 bmse000277 1 3 bmse000277 1 4 bmse000277 1 5 bmse000277 1 6 bmse000277 1 7 bmse000277 1 8 bmse000277 1 9 bmse000277 1 10 bmse000277 1 11 bmse000277 1 12 bmse000277 1 13 bmse000277 1 14 bmse000277 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 0.765 Height bmse000277 1 2 0.836 Height bmse000277 1 3 0.826 Height bmse000277 1 4 0.815 Height bmse000277 1 5 0.788 Height bmse000277 1 6 0.811 Height bmse000277 1 7 0.266 Height bmse000277 1 8 0.568 Height bmse000277 1 9 0.424 Height bmse000277 1 10 0.520 Height bmse000277 1 11 0.739 Height bmse000277 1 12 0.417 Height bmse000277 1 13 1.466 Height bmse000277 1 14 1.509 Height bmse000277 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 7.982 bmse000277 1 2 1 7.962 bmse000277 1 3 1 6.137 bmse000277 1 4 1 6.118 bmse000277 1 5 1 5.999 bmse000277 1 6 1 5.988 bmse000277 1 7 1 4.431 bmse000277 1 8 1 4.419 bmse000277 1 9 1 4.406 bmse000277 1 10 1 4.345 bmse000277 1 11 1 4.333 bmse000277 1 12 1 4.322 bmse000277 1 13 1 4.268 bmse000277 1 14 1 4.256 bmse000277 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 bmse000277 _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 bmse000277 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 bmse000277 2 2 $software_4 bmse000277 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000277 2 2 bmse000277 2 3 bmse000277 2 4 bmse000277 2 5 bmse000277 2 6 bmse000277 2 7 bmse000277 2 8 bmse000277 2 9 bmse000277 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 1 168.899 s bmse000277 2 2 1 160.521 s bmse000277 2 3 1 144.23 s bmse000277 2 4 1 99.352 s bmse000277 2 5 1 91.807 s bmse000277 2 6 1 85.452 d bmse000277 2 7 1 76.9 s bmse000277 2 8 1 71.791 s bmse000277 2 9 1 67.241 d bmse000277 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 168.899 1 1 1 C5 bmse000277 2 2 1 160.521 1 1 1 C9 bmse000277 2 3 1 144.23 1 1 1 C2 bmse000277 2 4 1 99.352 1 1 1 C1 bmse000277 2 5 1 91.807 1 1 1 C4 bmse000277 2 6 1 85.452 1 1 1 C8 bmse000277 2 7 1 76.9 1 1 1 C6 bmse000277 2 8 1 71.791 1 1 1 C7 bmse000277 2 9 1 67.241 1 1 1 C3 bmse000277 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000277 2 2 bmse000277 2 3 bmse000277 2 4 bmse000277 2 5 bmse000277 2 6 bmse000277 2 7 bmse000277 2 8 bmse000277 2 9 bmse000277 2 10 bmse000277 2 11 bmse000277 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 44.065 Height bmse000277 2 2 38.349 Height bmse000277 2 3 68.569 Height bmse000277 2 4 70.503 Height bmse000277 2 5 92.619 Height bmse000277 2 6 44.638 Height bmse000277 2 7 39.884 Height bmse000277 2 8 107.324 Height bmse000277 2 9 101.105 Height bmse000277 2 10 31.447 Height bmse000277 2 11 35.179 Height bmse000277 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 1 168.924 bmse000277 2 2 1 160.547 bmse000277 2 3 1 144.257 bmse000277 2 4 1 99.367 bmse000277 2 5 1 91.831 bmse000277 2 6 1 85.517 bmse000277 2 7 1 85.432 bmse000277 2 8 1 76.922 bmse000277 2 9 1 71.813 bmse000277 2 10 1 67.286 bmse000277 2 11 1 67.234 bmse000277 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 bmse000277 _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 bmse000277 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 bmse000277 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000277 3 2 bmse000277 3 3 bmse000277 3 4 bmse000277 3 5 bmse000277 3 6 bmse000277 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 1 144.235 s bmse000277 3 2 1 99256 s bmse000277 3 3 1 91.811 s bmse000277 3 4 1 85.459 d bmse000277 3 5 1 76.901 s bmse000277 3 6 1 71.796 s bmse000277 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 1 144.235 1 1 1 C2 bmse000277 3 2 1 99.256 1 1 1 C1 bmse000277 3 3 1 91.811 1 1 1 C4 bmse000277 3 4 1 85.459 1 1 1 C8 bmse000277 3 5 1 76.901 1 1 1 C6 bmse000277 3 6 1 71.796 1 1 1 C7 bmse000277 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 bmse000277 _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 bmse000277 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 bmse000277 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000277 4 2 bmse000277 4 3 bmse000277 4 4 bmse000277 4 5 bmse000277 4 6 bmse000277 4 7 bmse000277 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 1 144.235 positive s bmse000277 4 2 1 99.353 positive s bmse000277 4 3 1 91.811 positive s bmse000277 4 4 1 84.451 positive d bmse000277 4 5 1 76.901 positive s bmse000277 4 6 1 71.796 positive s bmse000277 4 7 1 67.249 negative s bmse000277 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 1 144.235 1 1 1 C2 bmse000277 4 2 1 99.353 1 1 1 C1 bmse000277 4 3 1 91.811 1 1 1 C4 bmse000277 4 4 1 84.451 1 1 1 C8 bmse000277 4 5 1 76.901 1 1 1 C6 bmse000277 4 6 1 71.796 1 1 1 C7 bmse000277 4 7 1 67.249 1 1 1 C3 bmse000277 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 bmse000277 _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 bmse000277 5 2 C 13 'Full C' 12172.8545343883 bmse000277 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 bmse000277 5 3 $software_3 bmse000277 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000277 5 2 '1 bond' bmse000277 5 3 '1 bond' bmse000277 5 4 '1 bond' bmse000277 5 5 '1 bond' bmse000277 5 6 '1 bond' bmse000277 5 7 '1 bond' bmse000277 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 7.98 bmse000277 5 1 2 144.14 bmse000277 5 2 1 6.133 bmse000277 5 2 2 99.179 bmse000277 5 3 1 5.999 bmse000277 5 3 2 91.623 bmse000277 5 4 1 4.269 bmse000277 5 4 2 85.357 bmse000277 5 5 1 4.341 bmse000277 5 5 2 76.837 bmse000277 5 6 1 4.424 bmse000277 5 6 2 71.644 bmse000277 5 7 1 4.269 bmse000277 5 7 2 67.129 bmse000277 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 7.98 1 1 1 H31 'Long range coupling with peak(s) 2' bmse000277 5 1 2 144.14 1 1 1 C2 ? bmse000277 5 2 1 6.133 1 1 1 H30 'Long range coupling with peak(s) 1' bmse000277 5 2 2 99.179 1 1 1 C1 ? bmse000277 5 3 1 5.999 1 1 1 H34 'Long range coupling with peak(s) 5' bmse000277 5 3 2 91.623 1 1 1 C4 ? bmse000277 5 4 1 4.269 1 1 1 H37 'Long range coupling with peak(s) 6' bmse000277 5 4 2 85.357 1 1 1 C8 ? bmse000277 5 5 1 4.341 1 1 1 H35 'Long range coupling with peak(s) 3, 6' bmse000277 5 5 2 76.837 1 1 1 C6 ? bmse000277 5 6 1 4.424 1 1 1 H36 'Long range coupling with peak(s) 4, 5' bmse000277 5 6 2 71.644 1 1 1 C7 ? bmse000277 5 7 1 4.269 1 1 1 H32 ? bmse000277 5 7 1 4.269 1 1 1 H33 ? bmse000277 5 7 2 67.129 1 1 1 C3 ? bmse000277 5 stop_ save_