data_bmse000255 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000255 _Entry.Title ITP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-09 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000255 _Entry.BMRB_internal_directory_name ITP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000255 2 Ian Lewis ? bmse000255 3 Mark Anderson E. bmse000255 4 John Markley L. bmse000255 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 bmse000255 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000255 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000255 '1H chemical shifts' 8 bmse000255 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' bmse000255 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000255 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000255 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000255 5 . . 2008-03-27 2006-04-13 update BMRB 'Removed bad HH_tocsy data' bmse000255 6 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000255 7 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000255 8 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000255 9 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000255 10 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000255 11 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000255 12 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000255 13 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000255 14 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000255 15 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000255 16 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000255 17 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000255 18 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000255 19 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165062 to database loop' bmse000255 20 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000255 21 . . 2012-11-09 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000255 22 . . 2012-11-09 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000255 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000255 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000255 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000255 _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. bmse000255 1 2 T. Barrett T. ? bmse000255 1 3 D. Benson D. A. bmse000255 1 4 S. Bryant S. H. bmse000255 1 5 K. Canese K. ? bmse000255 1 6 V. Chetvenin V. ? bmse000255 1 7 D. Church D. M. bmse000255 1 8 M. DiCuccio M. ? bmse000255 1 9 R. Edgar R. ? bmse000255 1 10 S. Federhen S. ? bmse000255 1 11 L. Geer L. Y. bmse000255 1 12 W. Helmberg W. ? bmse000255 1 13 Y. Kapustin Y. ? bmse000255 1 14 D. Kenton D. L. bmse000255 1 15 O. Khovayko O. ? bmse000255 1 16 D. Lipman D. J. bmse000255 1 17 T. Madden T. L. bmse000255 1 18 D. Maglott D. R. bmse000255 1 19 J. Ostell J. ? bmse000255 1 20 K. Pruitt K. D. bmse000255 1 21 G. Schuler G. D. bmse000255 1 22 L. Schriml L. M. bmse000255 1 23 E. Sequeira E. ? bmse000255 1 24 S. Sherry S. T. bmse000255 1 25 K. Sirotkin K. ? bmse000255 1 26 A. Souvorov A. ? bmse000255 1 27 G. Starchenko G. ? bmse000255 1 28 T. Suzek T. O. bmse000255 1 29 R. Tatusov R. ? bmse000255 1 30 T. Tatusova T. A. bmse000255 1 31 L. Bagner L. ? bmse000255 1 32 E. Yaschenko E. ? bmse000255 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000255 _Assembly.ID 1 _Assembly.Name ITP _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 ITP 1 $ITP yes native no no bmse000255 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ITP _Entity.Sf_category entity _Entity.Sf_framecode ITP _Entity.Entry_ID bmse000255 _Entity.ID 1 _Entity.Name ITP _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 bmse000255 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 bmse000255 _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 $ITP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000255 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 bmse000255 _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 $ITP 'chemical synthesis' bmse000255 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 bmse000255 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name ITP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N4 O14 P3' _Chem_comp.Formula_weight 508.1657830000 _Chem_comp.Formula_mono_iso_wt_nat 507.979760742 _Chem_comp.Formula_mono_iso_wt_13C 518.01330912 _Chem_comp.Formula_mono_iso_wt_15N 511.967900314 _Chem_comp.Formula_mono_iso_wt_13C_15N 522.0014486925 _Chem_comp.Image_file_name bmse000255.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000255.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 'Inosine tripolyphosphate' synonym bmse000255 1 'Inosine triphosphate' synonym bmse000255 1 'INOSINE TRIPHOSPHATE' synonym bmse000255 1 "Inosine 5'-(tetrahydrogen triphosphate)" synonym bmse000255 1 ITP synonym bmse000255 1 "Inosine 5'-triphosphate" synonym bmse000255 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/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000255 1 InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000255 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)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000255 1 ; [[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000255 1 ; [[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000255 1 ; [[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000255 1 ; [[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000255 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O bmse000255 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 P31 P 5.4105 3.3034 1 bmse000255 1 P30 P 5.0474 1.6098 2 bmse000255 1 P29 P 5.7735 4.9970 3 bmse000255 1 O28 O 4.7400 2.5614 4 bmse000255 1 O27 O 6.0809 4.0454 5 bmse000255 1 O25 O 5.3548 0.6582 6 bmse000255 1 O23 O 4.6685 3.9738 7 bmse000255 1 O21 O 5.9990 1.9172 8 bmse000255 1 O18 O 6.7251 5.3044 9 bmse000255 1 O19 O 5.4661 5.9486 10 bmse000255 1 O16 O 6.7485 -2.9352 11 bmse000255 1 O15 O 6.7523 -0.7596 12 bmse000255 1 O26 O 4.4025 -1.8433 13 bmse000255 1 O24 O 6.1524 2.6330 14 bmse000255 1 O22 O 4.0958 1.3025 15 bmse000255 1 O20 O 4.8219 4.6896 16 bmse000255 1 O17 O 2.8660 -6.4086 17 bmse000255 1 N14 N 4.6783 -3.6039 18 bmse000255 1 N11 N 2.8660 -3.4086 19 bmse000255 1 N12 N 2.0000 -4.9086 20 bmse000255 1 N13 N 4.6783 -5.2133 21 bmse000255 1 C1 C 4.6844 -0.0837 22 bmse000255 1 C10 C 4.9889 -2.6534 23 bmse000255 1 C4 C 4.9917 -1.0353 24 bmse000255 1 C7 C 5.9405 -2.3460 25 bmse000255 1 C6 C 5.9423 -1.3460 26 bmse000255 1 C8 C 3.7321 -3.9086 27 bmse000255 1 C9 C 2.8660 -5.4086 28 bmse000255 1 C5 C 3.7321 -4.9086 29 bmse000255 1 C2 C 2.0000 -3.9086 30 bmse000255 1 C3 C 5.2619 -4.4086 31 bmse000255 1 H46 H 4.0785 3.7833 32 bmse000255 1 H45 H 6.4590 1.5016 33 bmse000255 1 H44 H 5.8818 6.4086 34 bmse000255 1 H43 H 7.1851 4.8887 35 bmse000255 1 H42 H 7.3154 -2.6840 36 bmse000255 1 H41 H 7.3182 -1.0128 37 bmse000255 1 H40 H 2.8660 -2.7886 38 bmse000255 1 H32 H 4.3035 0.4055 39 bmse000255 1 H33 H 4.1364 -0.3739 40 bmse000255 1 H39 H 5.4266 -3.0925 41 bmse000255 1 H36 H 4.3795 -0.9373 42 bmse000255 1 H38 H 6.4934 -2.0655 43 bmse000255 1 H37 H 6.4942 -1.6284 44 bmse000255 1 H34 H 1.4631 -3.5986 45 bmse000255 1 H35 H 5.8819 -4.4086 46 bmse000255 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P31 P1 BMRB bmse000255 1 P30 P2 BMRB bmse000255 1 P29 P3 BMRB bmse000255 1 O28 O4 BMRB bmse000255 1 O27 O5 BMRB bmse000255 1 O25 O6 BMRB bmse000255 1 O23 O7 BMRB bmse000255 1 O21 O8 BMRB bmse000255 1 O18 O9 BMRB bmse000255 1 O19 O10 BMRB bmse000255 1 O16 O11 BMRB bmse000255 1 O15 O12 BMRB bmse000255 1 O26 O13 BMRB bmse000255 1 O24 O14 BMRB bmse000255 1 O22 O15 BMRB bmse000255 1 O20 O16 BMRB bmse000255 1 O17 O17 BMRB bmse000255 1 N14 N18 BMRB bmse000255 1 N11 N19 BMRB bmse000255 1 N12 N20 BMRB bmse000255 1 N13 N21 BMRB bmse000255 1 C1 C22 BMRB bmse000255 1 C10 C23 BMRB bmse000255 1 C4 C24 BMRB bmse000255 1 C7 C25 BMRB bmse000255 1 C6 C26 BMRB bmse000255 1 C8 C27 BMRB bmse000255 1 C9 C28 BMRB bmse000255 1 C5 C29 BMRB bmse000255 1 C2 C30 BMRB bmse000255 1 C3 C31 BMRB bmse000255 1 H46 H32 BMRB bmse000255 1 H45 H33 BMRB bmse000255 1 H44 H34 BMRB bmse000255 1 H43 H35 BMRB bmse000255 1 H42 H36 BMRB bmse000255 1 H41 H37 BMRB bmse000255 1 H40 H38 BMRB bmse000255 1 H32 H39 BMRB bmse000255 1 H33 H40 BMRB bmse000255 1 H39 H41 BMRB bmse000255 1 H36 H42 BMRB bmse000255 1 H38 H43 BMRB bmse000255 1 H37 H44 BMRB bmse000255 1 H34 H45 BMRB bmse000255 1 H35 H46 BMRB bmse000255 1 P31 P31 ALATIS bmse000255 1 P30 P30 ALATIS bmse000255 1 P29 P29 ALATIS bmse000255 1 O28 O28 ALATIS bmse000255 1 O27 O27 ALATIS bmse000255 1 O25 O25 ALATIS bmse000255 1 O23 O23 ALATIS bmse000255 1 O21 O21 ALATIS bmse000255 1 O18 O18 ALATIS bmse000255 1 O19 O19 ALATIS bmse000255 1 O16 O16 ALATIS bmse000255 1 O15 O15 ALATIS bmse000255 1 O26 O26 ALATIS bmse000255 1 O24 O24 ALATIS bmse000255 1 O22 O22 ALATIS bmse000255 1 O20 O20 ALATIS bmse000255 1 O17 O17 ALATIS bmse000255 1 N14 N14 ALATIS bmse000255 1 N11 N11 ALATIS bmse000255 1 N12 N12 ALATIS bmse000255 1 N13 N13 ALATIS bmse000255 1 C1 C1 ALATIS bmse000255 1 C10 C10 ALATIS bmse000255 1 C4 C4 ALATIS bmse000255 1 C7 C7 ALATIS bmse000255 1 C6 C6 ALATIS bmse000255 1 C8 C8 ALATIS bmse000255 1 C9 C9 ALATIS bmse000255 1 C5 C5 ALATIS bmse000255 1 C2 C2 ALATIS bmse000255 1 C3 C3 ALATIS bmse000255 1 H46 H46 ALATIS bmse000255 1 H45 H45 ALATIS bmse000255 1 H44 H44 ALATIS bmse000255 1 H43 H43 ALATIS bmse000255 1 H42 H42 ALATIS bmse000255 1 H41 H41 ALATIS bmse000255 1 H40 H40 ALATIS bmse000255 1 H32 H32 ALATIS bmse000255 1 H33 H33 ALATIS bmse000255 1 H39 H39 ALATIS bmse000255 1 H36 H36 ALATIS bmse000255 1 H38 H38 ALATIS bmse000255 1 H37 H37 ALATIS bmse000255 1 H34 H34 ALATIS bmse000255 1 H35 H35 ALATIS bmse000255 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 P31 O28 bmse000255 1 2 covalent SING P31 O27 bmse000255 1 3 covalent SING P31 O23 bmse000255 1 4 covalent DOUB P31 O24 bmse000255 1 5 covalent SING P30 O28 bmse000255 1 6 covalent SING P30 O25 bmse000255 1 7 covalent SING P30 O21 bmse000255 1 8 covalent DOUB P30 O22 bmse000255 1 9 covalent SING P29 O27 bmse000255 1 10 covalent SING P29 O18 bmse000255 1 11 covalent SING P29 O19 bmse000255 1 12 covalent DOUB P29 O20 bmse000255 1 13 covalent SING O25 C1 bmse000255 1 14 covalent SING O23 H46 bmse000255 1 15 covalent SING O21 H45 bmse000255 1 16 covalent SING O18 H43 bmse000255 1 17 covalent SING O19 H44 bmse000255 1 18 covalent SING C7 O16 bmse000255 1 19 covalent SING O16 H42 bmse000255 1 20 covalent SING C6 O15 bmse000255 1 21 covalent SING O15 H41 bmse000255 1 22 covalent SING O26 C10 bmse000255 1 23 covalent SING O26 C4 bmse000255 1 24 covalent DOUB O17 C9 bmse000255 1 25 covalent SING C10 N14 bmse000255 1 26 covalent SING N14 C8 bmse000255 1 27 covalent SING N14 C3 bmse000255 1 28 covalent SING N11 C8 bmse000255 1 29 covalent SING N11 C2 bmse000255 1 30 covalent SING N11 H40 bmse000255 1 31 covalent SING N12 C9 bmse000255 1 32 covalent DOUB N12 C2 bmse000255 1 33 covalent SING N13 C5 bmse000255 1 34 covalent DOUB N13 C3 bmse000255 1 35 covalent SING C4 C1 bmse000255 1 36 covalent SING C1 H32 bmse000255 1 37 covalent SING C1 H33 bmse000255 1 38 covalent SING C10 C7 bmse000255 1 39 covalent SING C10 H39 bmse000255 1 40 covalent SING C4 C6 bmse000255 1 41 covalent SING C4 H36 bmse000255 1 42 covalent SING C7 C6 bmse000255 1 43 covalent SING C7 H38 bmse000255 1 44 covalent SING C6 H37 bmse000255 1 45 covalent DOUB C8 C5 bmse000255 1 46 covalent SING C9 C5 bmse000255 1 47 covalent SING C2 H34 bmse000255 1 48 covalent SING C3 H35 bmse000255 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 85165062 sid ITP 'matching entry' bmse000255 1 no PubChem 151739 sid ITP 'matching entry' bmse000255 1 no PubChem 3381 sid ITP 'matching entry' bmse000255 1 no PubChem 8583 cid ITP 'matching entry' bmse000255 1 no KEGG C00081 'compound ID' ITP 'matching entry' bmse000255 1 no ChemIDplus 000132069 ? ITP 'matching entry' bmse000255 1 no 'CAS Registry' 132-06-9 'registry number' ITP 'matching entry' bmse000255 1 no EINECS 205-046-7 ? ITP 'matching entry' bmse000255 1 no PDB ITT 'Chemical Component' ITP 'matching entry' bmse000255 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 bmse000255 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000255 _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 ITP 'natural abundance' 1 $ITP Solute 100 mM 'P-L Biochemicals' 'ITP Sodium salt' 526001 bmse000255 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000255 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000255 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000255 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000255 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 bmse000255 _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 bmse000255 1 temperature 298 K bmse000255 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000255 _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' bmse000255 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000255 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000255 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000255 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000255 2 Processing bmse000255 2 'Data analysis' bmse000255 2 'Peak picking' bmse000255 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000255 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000255 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000255 3 Processing bmse000255 3 'Data analysis' bmse000255 3 'Peak picking' bmse000255 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 bmse000255 _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 bmse000255 _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 bmse000255 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000255 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000255 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000255 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000255 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000255 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000255 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000255 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000255 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000255 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000255 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000255 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000255 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000255 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000255 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000255 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000255 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000255 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000255 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000255 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000255 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000255 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000255 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 bmse000255 _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 bmse000255 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000255 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 bmse000255 _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 bmse000255 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000255 1 3 '1D 13C' 1 $sample_1 bmse000255 1 4 '1D DEPT90' 1 $sample_1 bmse000255 1 5 '1D DEPT135' 1 $sample_1 bmse000255 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000255 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_3 bmse000255 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 C1 C 13 67.748 1 C22 bmse000255 1 2 1 1 1 C1 C 13 67.695 1 C22 bmse000255 1 3 1 1 1 C10 C 13 89.931 1 C23 bmse000255 1 4 1 1 1 C4 C 13 86.831 1 C24 bmse000255 1 5 1 1 1 C4 C 13 86.742 1 C24 bmse000255 1 6 1 1 1 C7 C 13 77.225 4 C25 bmse000255 1 7 1 1 1 C7 C 13 77.127 4 C25 bmse000255 1 8 1 1 1 C7 C 13 72.860 4 C25 bmse000255 1 9 1 1 1 C7 C 13 72.524 4 C25 bmse000255 1 10 1 1 1 C6 C 13 77.225 4 C26 bmse000255 1 11 1 1 1 C6 C 13 77.127 4 C26 bmse000255 1 12 1 1 1 C6 C 13 72.860 4 C26 bmse000255 1 13 1 1 1 C6 C 13 72.524 4 C26 bmse000255 1 14 1 1 1 C8 C 13 151.594 1 C27 bmse000255 1 15 1 1 1 C9 C 13 161.440 1 C28 bmse000255 1 16 1 1 1 C5 C 13 126.356 1 C29 bmse000255 1 17 1 1 1 C2 C 13 149.020 1 C30 bmse000255 1 18 1 1 1 C3 C 13 142.523 1 C31 bmse000255 1 19 1 1 1 H32 H 1 4.271 1 H39 bmse000255 1 20 1 1 1 H33 H 1 4.271 1 H40 bmse000255 1 21 1 1 1 H39 H 1 6.131 1 H41 bmse000255 1 22 1 1 1 H36 H 1 4.405 1 H42 bmse000255 1 23 1 1 1 H38 H 1 4.626 4 H43 bmse000255 1 24 1 1 1 H37 H 1 4.626 4 H44 bmse000255 1 25 1 1 1 H34 H 1 8.210 1 H45 bmse000255 1 26 1 1 1 H35 H 1 8.495 1 H46 bmse000255 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 bmse000255 _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 bmse000255 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 bmse000255 1 3 $software_3 bmse000255 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000255 1 2 bmse000255 1 3 bmse000255 1 4 bmse000255 1 5 bmse000255 1 6 bmse000255 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 bmse000255 1 2 0.5 integration bmse000255 1 3 0.5 integration bmse000255 1 4 0.5 integration bmse000255 1 5 0.5 integration bmse000255 1 6 0.5 integration bmse000255 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 8.495 s bmse000255 1 2 1 8.210 s bmse000255 1 3 1 6.131 d bmse000255 1 4 1 4.626 t bmse000255 1 5 1 4.405 s bmse000255 1 6 1 4.271 m bmse000255 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.495 1 1 1 1 H35 1 bmse000255 1 2 1 8.210 1 1 1 1 H34 1 bmse000255 1 3 1 6.131 1 1 1 1 H39 1 bmse000255 1 4 1 4.626 1 1 1 1 H38 1 bmse000255 1 4 1 4.626 1 1 1 1 H37 1 bmse000255 1 5 1 4.405 1 1 1 1 H36 1 bmse000255 1 6 1 4.271 1 1 1 1 H32 2 bmse000255 1 6 1 4.271 1 1 1 1 H33 2 bmse000255 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000255 1 2 bmse000255 1 3 bmse000255 1 4 bmse000255 1 5 bmse000255 1 6 bmse000255 1 7 bmse000255 1 8 bmse000255 1 9 bmse000255 1 10 bmse000255 1 11 bmse000255 1 12 bmse000255 1 13 bmse000255 1 14 bmse000255 1 15 bmse000255 1 16 bmse000255 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 46038 Height bmse000255 1 2 60221 Height bmse000255 1 3 35556 Height bmse000255 1 4 35775 Height bmse000255 1 5 9550 Height bmse000255 1 6 9536 Height bmse000255 1 7 6427 Height bmse000255 1 8 17869 Height bmse000255 1 9 28187 Height bmse000255 1 10 21029 Height bmse000255 1 11 23205 Height bmse000255 1 12 13075 Height bmse000255 1 13 13172 Height bmse000255 1 14 14222 Height bmse000255 1 15 18783 Height bmse000255 1 16 8986 Height bmse000255 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.495 bmse000255 1 2 1 8.210 bmse000255 1 3 1 6.138 bmse000255 1 4 1 6.124 bmse000255 1 5 1 4.753 bmse000255 1 6 1 4.741 bmse000255 1 7 1 4.728 bmse000255 1 8 1 4.635 bmse000255 1 9 1 4.625 bmse000255 1 10 1 4.614 bmse000255 1 11 1 4.403 bmse000255 1 12 1 4.294 bmse000255 1 13 1 4.289 bmse000255 1 14 1 4.279 bmse000255 1 15 1 4.248 bmse000255 1 16 1 4.222 bmse000255 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 bmse000255 _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 bmse000255 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 bmse000255 2 3 $software_3 bmse000255 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000255 2 2 bmse000255 2 3 bmse000255 2 4 bmse000255 2 5 bmse000255 2 6 bmse000255 2 7 bmse000255 2 8 bmse000255 2 9 bmse000255 2 10 bmse000255 2 11 bmse000255 2 12 bmse000255 2 13 bmse000255 2 14 bmse000255 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 161.440 bmse000255 2 2 1 151.594 bmse000255 2 3 1 149.020 bmse000255 2 4 1 142.523 bmse000255 2 5 1 126.356 bmse000255 2 6 1 89.931 bmse000255 2 7 1 86.831 bmse000255 2 8 1 86.742 bmse000255 2 9 1 77.225 bmse000255 2 10 1 77.127 bmse000255 2 11 1 72.860 bmse000255 2 12 1 72.524 bmse000255 2 13 1 67.748 bmse000255 2 14 1 67.695 bmse000255 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 1 161.440 1 1 1 1 C9 bmse000255 2 2 1 151.594 1 1 1 1 C8 bmse000255 2 3 1 149.020 1 1 1 1 C2 bmse000255 2 4 1 142.523 1 1 1 1 C3 bmse000255 2 5 1 126.356 1 1 1 1 C5 bmse000255 2 6 1 89.931 1 1 1 1 C10 bmse000255 2 7 1 86.831 1 1 1 1 C4 bmse000255 2 8 1 86.742 1 1 1 1 C4 bmse000255 2 9 1 77.225 1 1 1 1 C7 bmse000255 2 9 1 77.225 1 1 1 1 C6 bmse000255 2 10 1 77.127 1 1 1 1 C7 bmse000255 2 10 1 77.127 1 1 1 1 C6 bmse000255 2 11 1 72.860 1 1 1 1 C7 bmse000255 2 11 1 72.860 1 1 1 1 C6 bmse000255 2 12 1 72.524 1 1 1 1 C7 bmse000255 2 12 1 72.524 1 1 1 1 C6 bmse000255 2 13 1 67.748 1 1 1 1 C1 bmse000255 2 14 1 67.695 1 1 1 1 C1 bmse000255 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000255 2 2 bmse000255 2 3 bmse000255 2 4 bmse000255 2 5 bmse000255 2 6 bmse000255 2 7 bmse000255 2 8 bmse000255 2 9 bmse000255 2 10 bmse000255 2 11 bmse000255 2 12 bmse000255 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 61227264 Height bmse000255 2 2 37224944 Height bmse000255 2 3 144429040 Height bmse000255 2 4 84161432 Height bmse000255 2 5 32250496 Height bmse000255 2 6 158636736 Height bmse000255 2 7 87514136 Height bmse000255 2 8 82189688 Height bmse000255 2 9 188263728 Height bmse000255 2 10 178209824 Height bmse000255 2 11 66509664 Height bmse000255 2 12 60124852 Height bmse000255 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 1 161.453 bmse000255 2 2 1 151.609 bmse000255 2 3 1 149.037 bmse000255 2 4 1 142.534 bmse000255 2 5 1 126.373 bmse000255 2 6 1 89.953 bmse000255 2 7 1 86.851 bmse000255 2 8 1 86.755 bmse000255 2 9 1 77.148 bmse000255 2 10 1 72.877 bmse000255 2 11 1 67.771 bmse000255 2 12 1 67.718 bmse000255 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 bmse000255 _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 bmse000255 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 bmse000255 3 3 $software_3 bmse000255 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000255 3 2 bmse000255 3 3 bmse000255 3 4 bmse000255 3 5 bmse000255 3 6 bmse000255 3 7 bmse000255 3 8 bmse000255 3 9 bmse000255 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 149.024 bmse000255 3 2 1 142.527 bmse000255 3 3 1 89.934 bmse000255 3 4 1 86.833 bmse000255 3 5 1 86.745 bmse000255 3 6 1 77.226 bmse000255 3 7 1 77.129 bmse000255 3 8 1 72.862 bmse000255 3 9 1 72.528 bmse000255 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 1 149.024 1 1 1 1 C2 bmse000255 3 2 1 142.527 1 1 1 1 C3 bmse000255 3 3 1 89.934 1 1 1 1 C10 bmse000255 3 4 1 86.833 1 1 1 1 C4 bmse000255 3 5 1 86.745 1 1 1 1 C4 bmse000255 3 6 1 77.226 1 1 1 1 C7 bmse000255 3 6 1 77.226 1 1 1 1 C6 bmse000255 3 7 1 77.129 1 1 1 1 C7 bmse000255 3 7 1 77.129 1 1 1 1 C6 bmse000255 3 8 1 72.862 1 1 1 1 C7 bmse000255 3 8 1 72.862 1 1 1 1 C6 bmse000255 3 9 1 72.528 1 1 1 1 C7 bmse000255 3 9 1 72.528 1 1 1 1 C6 bmse000255 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 bmse000255 _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 bmse000255 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 bmse000255 4 3 $software_3 bmse000255 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000255 4 2 bmse000255 4 3 bmse000255 4 4 bmse000255 4 5 bmse000255 4 6 bmse000255 4 7 bmse000255 4 8 bmse000255 4 9 bmse000255 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 149.024 positive bmse000255 4 2 1 142.533 positive bmse000255 4 3 1 89.934 positive bmse000255 4 4 1 86.835 positive bmse000255 4 5 1 86.745 positive bmse000255 4 6 1 77.129 positive bmse000255 4 7 1 72.862 positive bmse000255 4 8 1 67.752 negative bmse000255 4 9 1 67.697 negative bmse000255 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 1 149.024 1 1 1 1 C2 bmse000255 4 2 1 142.533 1 1 1 1 C3 bmse000255 4 3 1 89.934 1 1 1 1 C10 bmse000255 4 4 1 86.835 1 1 1 1 C4 bmse000255 4 5 1 86.745 1 1 1 1 C4 bmse000255 4 6 1 77.129 1 1 1 1 C7 bmse000255 4 6 1 77.129 1 1 1 1 C6 bmse000255 4 7 1 72.862 1 1 1 1 C7 bmse000255 4 7 1 72.862 1 1 1 1 C6 bmse000255 4 8 1 67.752 1 1 1 1 C1 bmse000255 4 9 1 67.697 1 1 1 1 C1 bmse000255 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 bmse000255 _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 bmse000255 5 2 C 13 'Full C' 9407.33772342427 bmse000255 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 bmse000255 5 3 $software_3 bmse000255 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000255 5 2 bmse000255 5 3 bmse000255 5 4 bmse000255 5 5 bmse000255 5 6 bmse000255 5 7 bmse000255 5 8 bmse000255 5 9 bmse000255 5 10 bmse000255 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.210 1JCH bmse000255 5 1 2 149.056 1JCH bmse000255 5 2 1 8.491 1JCH bmse000255 5 2 2 142.556 1JCH bmse000255 5 3 1 6.127 1JCH bmse000255 5 3 2 90.019 1JCH bmse000255 5 4 1 4.403 1JCH bmse000255 5 4 2 86.826 1JCH bmse000255 5 5 1 4.796 1JCH bmse000255 5 5 2 77.131 1JCH bmse000255 5 6 1 4.624 1JCH bmse000255 5 6 2 72.887 1JCH bmse000255 5 7 1 4.286 1JCH bmse000255 5 7 2 67.745 1JCH bmse000255 5 8 1 4.252 1JCH bmse000255 5 8 2 67.745 1JCH bmse000255 5 9 1 4.624 LR bmse000255 5 9 2 77.117 LR bmse000255 5 10 1 6.134 LR bmse000255 5 10 2 77.226 LR bmse000255 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.210 1 1 1 1 H34 bmse000255 5 1 2 149.056 1 1 1 1 C2 bmse000255 5 2 1 8.491 1 1 1 1 H35 bmse000255 5 2 2 142.556 1 1 1 1 C3 bmse000255 5 3 1 6.127 1 1 1 1 H39 bmse000255 5 3 2 90.019 1 1 1 1 C10 bmse000255 5 4 1 4.403 1 1 1 1 H36 bmse000255 5 4 2 86.826 1 1 1 1 C4 bmse000255 5 5 1 4.796 1 1 1 1 H38 bmse000255 5 5 1 4.796 1 1 1 1 H37 bmse000255 5 5 2 77.131 1 1 1 1 C7 bmse000255 5 5 2 77.131 1 1 1 1 C6 bmse000255 5 6 1 4.624 1 1 1 1 H38 bmse000255 5 6 1 4.624 1 1 1 1 H37 bmse000255 5 6 2 72.887 1 1 1 1 C7 bmse000255 5 6 2 72.887 1 1 1 1 C6 bmse000255 5 7 1 4.286 1 1 1 1 H32 bmse000255 5 7 1 4.286 1 1 1 1 H33 bmse000255 5 7 2 67.745 1 1 1 1 C1 bmse000255 5 8 1 4.252 1 1 1 1 H32 bmse000255 5 8 1 4.252 1 1 1 1 H33 bmse000255 5 8 2 67.745 1 1 1 1 C1 bmse000255 5 9 1 4.624 1 1 1 1 H38 bmse000255 5 9 1 4.624 1 1 1 1 H37 bmse000255 5 9 2 77.117 1 1 1 1 C7 bmse000255 5 9 2 77.117 1 1 1 1 C6 bmse000255 5 10 1 6.134 1 1 1 1 H39 bmse000255 5 10 2 77.226 1 1 1 1 C7 bmse000255 5 10 2 77.226 1 1 1 1 C6 bmse000255 5 stop_ save_