data_bmse000205 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000205 _Entry.Title N_acetyl_D_glucosamine_6_phosphate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _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/BMSE000205 _Entry.BMRB_internal_directory_name N_acetyl_D_glucosamine_6_phosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000205 2 Ian Lewis ? bmse000205 3 Gareth Westler ? bmse000205 4 Mark Anderson E. bmse000205 5 John Markley L. bmse000205 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 bmse000205 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000205 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000205 '1H chemical shifts' 8 bmse000205 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000205 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000205 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000205 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000205 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000205 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000205 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000205 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000205 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000205 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000205 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000205 12 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000205 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000205 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000205 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000205 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000205 17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000205 18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 111677733 to database loop' bmse000205 19 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000205 20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000205 21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000205 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000205 _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. bmse000205 1 2 T. Barrett T. ? bmse000205 1 3 D. Benson D. A. bmse000205 1 4 S. Bryant S. H. bmse000205 1 5 K. Canese K. ? bmse000205 1 6 V. Chetvenin V. ? bmse000205 1 7 D. Church D. M. bmse000205 1 8 M. DiCuccio M. ? bmse000205 1 9 R. Edgar R. ? bmse000205 1 10 S. Federhen S. ? bmse000205 1 11 L. Geer L. Y. bmse000205 1 12 W. Helmberg W. ? bmse000205 1 13 Y. Kapustin Y. ? bmse000205 1 14 D. Kenton D. L. bmse000205 1 15 O. Khovayko O. ? bmse000205 1 16 D. Lipman D. J. bmse000205 1 17 T. Madden T. L. bmse000205 1 18 D. Maglott D. R. bmse000205 1 19 J. Ostell J. ? bmse000205 1 20 K. Pruitt K. D. bmse000205 1 21 G. Schuler G. D. bmse000205 1 22 L. Schriml L. M. bmse000205 1 23 E. Sequeira E. ? bmse000205 1 24 S. Sherry S. T. bmse000205 1 25 K. Sirotkin K. ? bmse000205 1 26 A. Souvorov A. ? bmse000205 1 27 G. Starchenko G. ? bmse000205 1 28 T. Suzek T. O. bmse000205 1 29 R. Tatusov R. ? bmse000205 1 30 T. Tatusova T. A. bmse000205 1 31 L. Bagner L. ? bmse000205 1 32 E. Yaschenko E. ? bmse000205 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000205 _Assembly.ID 1 _Assembly.Name 'N-Acetyl-D-glucosamine 6-phosphate' _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 N_acetyl_D_glucosamine_6_phosphate 1 $N_acetyl_D_glucosamine_6_phosphate yes native no no bmse000205 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N_acetyl_D_glucosamine_6_phosphate _Entity.Sf_category entity _Entity.Sf_framecode N_acetyl_D_glucosamine_6_phosphate _Entity.Entry_ID bmse000205 _Entity.ID 1 _Entity.Name 'N-Acetyl-D-glucosamine 6-phosphate' _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 bmse000205 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 bmse000205 _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 $N_acetyl_D_glucosamine_6_phosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000205 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 bmse000205 _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 $N_acetyl_D_glucosamine_6_phosphate 'chemical synthesis' bmse000205 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 bmse000205 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'N-Acetyl-D-glucosamine 6-phosphate' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7+,8+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 N O9 P' _Chem_comp.Formula_weight 301.1877010000 _Chem_comp.Formula_mono_iso_wt_nat 301.056267628 _Chem_comp.Formula_mono_iso_wt_13C 309.08310633 _Chem_comp.Formula_mono_iso_wt_15N 302.053302521 _Chem_comp.Formula_mono_iso_wt_13C_15N 310.0801412233 _Chem_comp.Image_file_name bmse000205.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000205.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 N-acetyl-D-glucosamine-6-phosphate synonym bmse000205 1 GlcNAc-6-P synonym bmse000205 1 N-ACETYL-D-GLUCOSAMINE-6-P synonym bmse000205 1 N-acetyl-glucosamine-6-phosphate synonym bmse000205 1 N-acetyl-glucosamine-6-P synonym bmse000205 1 N-acetylglucosamine-6-P synonym bmse000205 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/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1 ; INCHI na na bmse000205 1 InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7+,8+/m1/s1 INCHI ALATIS 3.003 bmse000205 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 '(5-acetamido-3,4,6-trihydroxy-oxan-2-yl)methoxyphosphonic acid' IUPAC bmse000205 1 '(5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000205 1 '(5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid' IUPAC_CAS bmse000205 1 '(5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid' IUPAC_OPENEYE bmse000205 1 '(5-acetamido-3,4,6-trihydroxy-oxan-2-yl)methoxyphosphonic acid' IUPAC_SYSTEMATIC bmse000205 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O bmse000205 1 canonical CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O bmse000205 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 C1 C 5.1350 4.1550 1 bmse000205 1 C3 C 5.1350 3.1550 2 bmse000205 1 O10 O 6.0010 2.6550 3 bmse000205 1 N9 N 4.2690 2.6550 4 bmse000205 1 C5 C 4.2690 1.6550 5 bmse000205 1 C7 C 3.4030 1.1550 6 bmse000205 1 C6 C 3.4030 0.1550 7 bmse000205 1 C4 C 4.2690 -0.3450 8 bmse000205 1 O18 O 5.1350 0.1550 9 bmse000205 1 C8 C 5.1350 1.1550 10 bmse000205 1 O13 O 6.0010 1.6550 11 bmse000205 1 C2 C 4.2690 -1.3450 12 bmse000205 1 O17 O 5.1350 -1.8450 13 bmse000205 1 P19 P 5.1350 -2.8450 14 bmse000205 1 O14 O 4.1350 -2.8450 15 bmse000205 1 O15 O 5.1350 -3.8450 16 bmse000205 1 O16 O 6.1350 -2.8450 17 bmse000205 1 O11 O 2.5369 -0.3450 18 bmse000205 1 O12 O 2.5369 1.6550 19 bmse000205 1 H20 H 5.7550 4.1550 20 bmse000205 1 H22 H 5.1350 4.7750 21 bmse000205 1 H21 H 4.5150 4.1550 22 bmse000205 1 H30 H 3.7321 2.9650 23 bmse000205 1 H26 H 4.9618 2.0550 24 bmse000205 1 H28 H 3.4030 1.9550 25 bmse000205 1 H27 H 3.4030 -0.6450 26 bmse000205 1 H25 H 4.9618 -0.7450 27 bmse000205 1 H29 H 5.1350 1.9550 28 bmse000205 1 H33 H 6.5380 1.3450 29 bmse000205 1 H23 H 3.6584 -1.2373 30 bmse000205 1 H24 H 4.0569 -1.9276 31 bmse000205 1 H34 H 5.6719 -4.1550 32 bmse000205 1 H35 H 6.4450 -2.3081 33 bmse000205 1 H31 H 2.5369 -0.9650 34 bmse000205 1 H32 H 2.0000 1.3450 35 bmse000205 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000205 1 C3 C2 BMRB bmse000205 1 O10 O3 BMRB bmse000205 1 N9 N4 BMRB bmse000205 1 C5 C5 BMRB bmse000205 1 C7 C6 BMRB bmse000205 1 C6 C7 BMRB bmse000205 1 C4 C8 BMRB bmse000205 1 O18 O9 BMRB bmse000205 1 C8 C10 BMRB bmse000205 1 O13 O11 BMRB bmse000205 1 C2 C12 BMRB bmse000205 1 O17 O13 BMRB bmse000205 1 P19 P14 BMRB bmse000205 1 O14 O15 BMRB bmse000205 1 O15 O16 BMRB bmse000205 1 O16 O17 BMRB bmse000205 1 O11 O18 BMRB bmse000205 1 O12 O19 BMRB bmse000205 1 H20 H20 BMRB bmse000205 1 H22 H21 BMRB bmse000205 1 H21 H22 BMRB bmse000205 1 H30 H23 BMRB bmse000205 1 H26 H24 BMRB bmse000205 1 H28 H25 BMRB bmse000205 1 H27 H26 BMRB bmse000205 1 H25 H27 BMRB bmse000205 1 H29 H28 BMRB bmse000205 1 H33 H29 BMRB bmse000205 1 H23 H30 BMRB bmse000205 1 H24 H31 BMRB bmse000205 1 H34 H32 BMRB bmse000205 1 H35 H33 BMRB bmse000205 1 H31 H34 BMRB bmse000205 1 H32 H35 BMRB bmse000205 1 C1 C1 ALATIS bmse000205 1 C3 C3 ALATIS bmse000205 1 O10 O10 ALATIS bmse000205 1 N9 N9 ALATIS bmse000205 1 C5 C5 ALATIS bmse000205 1 C7 C7 ALATIS bmse000205 1 C6 C6 ALATIS bmse000205 1 C4 C4 ALATIS bmse000205 1 O18 O18 ALATIS bmse000205 1 C8 C8 ALATIS bmse000205 1 O13 O13 ALATIS bmse000205 1 C2 C2 ALATIS bmse000205 1 O17 O17 ALATIS bmse000205 1 P19 P19 ALATIS bmse000205 1 O14 O14 ALATIS bmse000205 1 O15 O15 ALATIS bmse000205 1 O16 O16 ALATIS bmse000205 1 O11 O11 ALATIS bmse000205 1 O12 O12 ALATIS bmse000205 1 H20 H20 ALATIS bmse000205 1 H22 H22 ALATIS bmse000205 1 H21 H21 ALATIS bmse000205 1 H30 H30 ALATIS bmse000205 1 H26 H26 ALATIS bmse000205 1 H28 H28 ALATIS bmse000205 1 H27 H27 ALATIS bmse000205 1 H25 H25 ALATIS bmse000205 1 H29 H29 ALATIS bmse000205 1 H33 H33 ALATIS bmse000205 1 H23 H23 ALATIS bmse000205 1 H24 H24 ALATIS bmse000205 1 H34 H34 ALATIS bmse000205 1 H35 H35 ALATIS bmse000205 1 H31 H31 ALATIS bmse000205 1 H32 H32 ALATIS bmse000205 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 C1 C3 bmse000205 1 2 covalent SING C1 H20 bmse000205 1 3 covalent SING C1 H22 bmse000205 1 4 covalent SING C1 H21 bmse000205 1 5 covalent DOUB C3 O10 bmse000205 1 6 covalent SING C3 N9 bmse000205 1 7 covalent SING N9 C5 bmse000205 1 8 covalent SING N9 H30 bmse000205 1 9 covalent SING C5 C7 bmse000205 1 10 covalent SING C5 C8 bmse000205 1 11 covalent SING C5 H26 bmse000205 1 12 covalent SING C7 C6 bmse000205 1 13 covalent SING C7 O12 bmse000205 1 14 covalent SING C7 H28 bmse000205 1 15 covalent SING C6 C4 bmse000205 1 16 covalent SING C6 O11 bmse000205 1 17 covalent SING C6 H27 bmse000205 1 18 covalent SING C4 O18 bmse000205 1 19 covalent SING C4 C2 bmse000205 1 20 covalent SING C4 H25 bmse000205 1 21 covalent SING O18 C8 bmse000205 1 22 covalent SING C8 O13 bmse000205 1 23 covalent SING C8 H29 bmse000205 1 24 covalent SING O13 H33 bmse000205 1 25 covalent SING C2 O17 bmse000205 1 26 covalent SING C2 H23 bmse000205 1 27 covalent SING C2 H24 bmse000205 1 28 covalent SING O17 P19 bmse000205 1 29 covalent DOUB P19 O14 bmse000205 1 30 covalent SING P19 O15 bmse000205 1 31 covalent SING P19 O16 bmse000205 1 32 covalent SING O15 H34 bmse000205 1 33 covalent SING O16 H35 bmse000205 1 34 covalent SING O11 H31 bmse000205 1 35 covalent SING O12 H32 bmse000205 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 111677733 sid 'N-Acetyl-D-glucosamine 6-phosphate' 'matching entry' bmse000205 1 no PubChem 2965 sid 'N-Acetyl-D-glucosamine 6-phosphate' 'matching entry' bmse000205 1 no PubChem 898 cid 'N-Acetyl-D-glucosamine 6-phosphate' 'matching entry' bmse000205 1 no 'CAS Registry' 102029-88-9 'registry number' 'N-Acetyl-D-glucosamine 6-phosphate' 'matching entry' bmse000205 1 no PDB 0AT 'Chemical Component' 'N-Acetyl-D-glucosamine 6-phosphate' 'matching entry' bmse000205 1 no PDB 16G 'Chemical Component' 'N-Acetyl-D-glucosamine 6-phosphate' 'matching entry' bmse000205 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 bmse000205 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000205 _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 N-acetyl-D-glucosamine-6-phosphate 'natural abundance' 1 $N_acetyl_D_glucosamine_6_phosphate Solute 100 mM Sigma 'N-Acetyl-D-glucosamine 6-phosphate disodium salt' 054K7024 bmse000205 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000205 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000205 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000205 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000205 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 bmse000205 _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 bmse000205 1 temperature 298 K bmse000205 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000205 _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' bmse000205 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000205 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000205 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000205 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000205 2 Processing bmse000205 2 'Data analysis' bmse000205 2 'Peak picking' bmse000205 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000205 _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' bmse000205 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000205 3 'Peak picking' bmse000205 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000205 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000205 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000205 4 'Peak picking' bmse000205 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 bmse000205 _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 bmse000205 _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 bmse000205 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000205 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000205 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000205 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000205 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000205 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' bmse000205 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000205 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000205 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000205 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000205 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000205 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000205 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000205 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000205 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000205 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000205 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000205 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000205 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000205 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000205 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000205 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000205 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000205 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 bmse000205 _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 bmse000205 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000205 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 bmse000205 _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 bmse000205 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000205 1 3 '1D 13C' 1 $sample_1 bmse000205 1 4 '1D DEPT90' 1 $sample_1 bmse000205 1 5 '1D DEPT135' 1 $sample_1 bmse000205 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000205 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 bmse000205 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 C1 C 13 25.091 6 C1 ? bmse000205 1 2 1 1 1 C3 C 13 177.647 6 C2 ? bmse000205 1 3 1 1 1 C5 C 13 59.733 6 C5 'Theoretical calculations used for assignment on 57.091' bmse000205 1 4 1 1 1 C7 C 13 76.332 6 C6 ? bmse000205 1 5 1 1 1 C6 C 13 72.599 6 C7 ? bmse000205 1 6 1 1 1 C4 C 13 78.347 6 C8 ? bmse000205 1 7 1 1 1 C8 C 13 97.979 6 C10 'Theoretical calculations used for assignment on 93.835' bmse000205 1 8 1 1 1 C2 C 13 65.818 6 C12 ? bmse000205 1 9 1 1 1 H20 H 1 2.043 1 H20 ? bmse000205 1 10 1 1 1 H22 H 1 2.043 1 H21 ? bmse000205 1 11 1 1 1 H21 H 1 2.043 1 H22 ? bmse000205 1 12 1 1 1 H26 H 1 3.911 6 H24 ? bmse000205 1 13 1 1 1 H28 H 1 3.769 6 H25 ? bmse000205 1 14 1 1 1 H27 H 1 3.643 6 H26 ? bmse000205 1 15 1 1 1 H25 H 1 3.914 6 H27 ? bmse000205 1 16 1 1 1 H29 H 1 5.192 6 H28 ? bmse000205 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 7 bmse000205 1 2 8 bmse000205 1 3 5 bmse000205 1 4 4 bmse000205 1 5 3 bmse000205 1 6 15 bmse000205 1 7 14 bmse000205 1 8 1 bmse000205 1 9 12 bmse000205 1 10 2 bmse000205 1 11 6 bmse000205 1 12 16 bmse000205 1 13 13 bmse000205 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 bmse000205 _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 bmse000205 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 bmse000205 1 2 $software_4 bmse000205 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000205 1 2 bmse000205 1 3 bmse000205 1 4 bmse000205 1 5 bmse000205 1 6 bmse000205 1 7 bmse000205 1 8 bmse000205 1 9 bmse000205 1 10 bmse000205 1 11 bmse000205 1 12 bmse000205 1 13 bmse000205 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 5.192 d bmse000205 1 2 1 4.702 d bmse000205 1 3 1 3.999 s bmse000205 1 4 1 3.992 dm bmse000205 1 5 1 3.914 d bmse000205 1 6 1 3.911 d bmse000205 1 7 1 3.769 t bmse000205 1 8 1 3.708 t bmse000205 1 9 1 3.643 t bmse000205 1 10 1 3.616 t bmse000205 1 11 1 3.543 t bmse000205 1 12 1 3.505 d bmse000205 1 13 1 2.043 s bmse000205 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 5.192 1 1 1 H29 bmse000205 1 2 1 4.702 1 1 1 H29 bmse000205 1 3 1 3.999 1 1 1 H23 bmse000205 1 3 1 3.999 1 1 1 H24 bmse000205 1 4 1 3.992 1 1 1 H23 bmse000205 1 4 1 3.992 1 1 1 H24 bmse000205 1 5 1 3.914 1 1 1 H25 bmse000205 1 6 1 3.911 1 1 1 H26 bmse000205 1 7 1 3.769 1 1 1 H28 bmse000205 1 8 1 3.708 1 1 1 H26 bmse000205 1 9 1 3.643 1 1 1 H27 bmse000205 1 10 1 3.616 1 1 1 H27 bmse000205 1 11 1 3.543 1 1 1 H28 bmse000205 1 12 1 3.505 1 1 1 H25 bmse000205 1 13 1 2.043 1 1 1 H20 bmse000205 1 13 1 2.043 1 1 1 H22 bmse000205 1 13 1 2.043 1 1 1 H21 bmse000205 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000205 1 2 bmse000205 1 3 bmse000205 1 4 bmse000205 1 5 bmse000205 1 6 bmse000205 1 7 bmse000205 1 8 bmse000205 1 9 bmse000205 1 10 bmse000205 1 11 bmse000205 1 12 bmse000205 1 13 bmse000205 1 14 bmse000205 1 15 bmse000205 1 16 bmse000205 1 17 bmse000205 1 18 bmse000205 1 19 bmse000205 1 20 bmse000205 1 21 bmse000205 1 22 bmse000205 1 23 bmse000205 1 24 bmse000205 1 25 bmse000205 1 26 bmse000205 1 27 bmse000205 1 28 bmse000205 1 29 bmse000205 1 30 bmse000205 1 31 bmse000205 1 32 bmse000205 1 33 bmse000205 1 34 bmse000205 1 35 bmse000205 1 36 bmse000205 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 0.744 Height bmse000205 1 2 0.756 Height bmse000205 1 3 0.657 Height bmse000205 1 4 0.632 Height bmse000205 1 5 0.068 Height bmse000205 1 6 0.130 Height bmse000205 1 7 0.185 Height bmse000205 1 8 0.186 Height bmse000205 1 9 0.336 Height bmse000205 1 10 0.273 Height bmse000205 1 11 0.267 Height bmse000205 1 12 0.564 Height bmse000205 1 13 0.605 Height bmse000205 1 14 0.589 Height bmse000205 1 15 0.525 Height bmse000205 1 16 0.306 Height bmse000205 1 17 0.367 Height bmse000205 1 18 0.696 Height bmse000205 1 19 0.684 Height bmse000205 1 20 0.787 Height bmse000205 1 21 0.658 Height bmse000205 1 22 0.090 Height bmse000205 1 23 0.083 Height bmse000205 1 24 0.364 Height bmse000205 1 25 0.669 Height bmse000205 1 26 0.441 Height bmse000205 1 27 0.366 Height bmse000205 1 28 0.434 Height bmse000205 1 29 0.640 Height bmse000205 1 30 0.517 Height bmse000205 1 31 0.424 Height bmse000205 1 32 0.433 Height bmse000205 1 33 0.423 Height bmse000205 1 34 0.475 Height bmse000205 1 35 0.180 Height bmse000205 1 36 6.809 Height bmse000205 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 5.196 bmse000205 1 2 1 5.187 bmse000205 1 3 1 4.712 bmse000205 1 4 1 4.690 bmse000205 1 5 1 4.093 bmse000205 1 6 1 4.078 bmse000205 1 7 1 4.067 bmse000205 1 8 1 4.061 bmse000205 1 9 1 4.049 bmse000205 1 10 1 4.037 bmse000205 1 11 1 4.030 bmse000205 1 12 1 4.012 bmse000205 1 13 1 4.004 bmse000205 1 14 1 3.996 bmse000205 1 15 1 3.988 bmse000205 1 16 1 3.946 bmse000205 1 17 1 3.933 bmse000205 1 18 1 3.922 bmse000205 1 19 1 3.914 bmse000205 1 20 1 3.897 bmse000205 1 21 1 3.889 bmse000205 1 22 1 3.833 bmse000205 1 23 1 3.808 bmse000205 1 24 1 3.789 bmse000205 1 25 1 3.765 bmse000205 1 26 1 3.740 bmse000205 1 27 1 3.702 bmse000205 1 28 1 3.663 bmse000205 1 29 1 3.639 bmse000205 1 30 1 3.611 bmse000205 1 31 1 3.588 bmse000205 1 32 1 3.562 bmse000205 1 33 1 3.538 bmse000205 1 34 1 3.514 bmse000205 1 35 1 3.490 bmse000205 1 36 1 2.040 bmse000205 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 bmse000205 _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 bmse000205 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 bmse000205 2 2 $software_4 bmse000205 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000205 2 2 bmse000205 2 3 bmse000205 2 4 bmse000205 2 5 bmse000205 2 6 bmse000205 2 7 bmse000205 2 8 bmse000205 2 9 bmse000205 2 10 bmse000205 2 11 bmse000205 2 12 bmse000205 2 13 bmse000205 2 14 bmse000205 2 15 bmse000205 2 16 bmse000205 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 1 177.647 s bmse000205 2 2 1 177.354 ? bmse000205 2 3 1 97.979 ? bmse000205 2 4 1 93.835 ? bmse000205 2 5 1 78.347 d bmse000205 2 6 1 76.332 ? bmse000205 2 7 1 74.089 d bmse000205 2 8 1 73.272 ? bmse000205 2 9 1 72.599 ? bmse000205 2 10 1 72.406 m bmse000205 2 11 1 65.818 ? bmse000205 2 12 1 65.777 ? bmse000205 2 13 1 59.733 ? bmse000205 2 14 1 57.091 ? bmse000205 2 15 1 25.091 ? bmse000205 2 16 1 24.829 ? bmse000205 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 1 177.647 1 1 1 C3 bmse000205 2 2 1 177.354 1 1 1 C3 bmse000205 2 3 1 97.979 1 1 1 C8 bmse000205 2 4 1 93.835 1 1 1 C8 bmse000205 2 5 1 78.347 1 1 1 C4 bmse000205 2 6 1 76.332 1 1 1 C7 bmse000205 2 7 1 74.089 1 1 1 C4 bmse000205 2 8 1 73.272 1 1 1 C7 bmse000205 2 9 1 72.599 1 1 1 C6 bmse000205 2 10 1 72.406 1 1 1 C6 bmse000205 2 11 1 65.818 1 1 1 C2 bmse000205 2 12 1 65.777 1 1 1 C2 bmse000205 2 13 1 59.733 1 1 1 C5 bmse000205 2 14 1 57.091 1 1 1 C5 bmse000205 2 15 1 25.091 1 1 1 C1 bmse000205 2 16 1 24.829 1 1 1 C1 bmse000205 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000205 2 2 bmse000205 2 3 bmse000205 2 4 bmse000205 2 5 bmse000205 2 6 bmse000205 2 7 bmse000205 2 8 bmse000205 2 9 bmse000205 2 10 bmse000205 2 11 bmse000205 2 12 bmse000205 2 13 bmse000205 2 14 bmse000205 2 15 bmse000205 2 16 bmse000205 2 17 bmse000205 2 18 bmse000205 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 28.684 Height bmse000205 2 2 48.790 Height bmse000205 2 3 72.698 Height bmse000205 2 4 94.473 Height bmse000205 2 5 36.275 Height bmse000205 2 6 38.857 Height bmse000205 2 7 69.525 Height bmse000205 2 8 44.015 Height bmse000205 2 9 44.434 Height bmse000205 2 10 74.875 Height bmse000205 2 11 49.150 Height bmse000205 2 12 32.530 Height bmse000205 2 13 49.350 Height bmse000205 2 14 40.442 Height bmse000205 2 15 53.507 Height bmse000205 2 16 90.140 Height bmse000205 2 17 55.097 Height bmse000205 2 18 68.065 Height bmse000205 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 1 177.672 bmse000205 2 2 1 177.377 bmse000205 2 3 1 98.001 bmse000205 2 4 1 93.859 bmse000205 2 5 1 78.396 bmse000205 2 6 1 78.332 bmse000205 2 7 1 76.353 bmse000205 2 8 1 74.153 bmse000205 2 9 1 74.086 bmse000205 2 10 1 73.296 bmse000205 2 11 1 72.624 bmse000205 2 12 1 72.431 bmse000205 2 13 1 65.839 bmse000205 2 14 1 65.792 bmse000205 2 15 1 59.748 bmse000205 2 16 1 57.113 bmse000205 2 17 1 25.104 bmse000205 2 18 1 24.851 bmse000205 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 bmse000205 _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' 17123.2876712329 bmse000205 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 bmse000205 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000205 3 2 bmse000205 3 3 bmse000205 3 4 bmse000205 3 5 bmse000205 3 6 bmse000205 3 7 bmse000205 3 8 bmse000205 3 9 bmse000205 3 10 bmse000205 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 97.811 s bmse000205 3 2 1 93.667 ? bmse000205 3 3 1 78.176 ? bmse000205 3 4 1 76.158 ? bmse000205 3 5 1 73.909 ? bmse000205 3 6 1 73.071 ? bmse000205 3 7 1 72.31 ? bmse000205 3 8 1 72.115 ? bmse000205 3 9 1 59.51 ? bmse000205 3 10 1 56.92 ? bmse000205 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 97.811 1 1 1 C8 bmse000205 3 2 1 93.667 1 1 1 C8 bmse000205 3 3 1 78.176 1 1 1 C4 bmse000205 3 4 1 76.158 1 1 1 C7 bmse000205 3 5 1 73.909 1 1 1 C4 bmse000205 3 6 1 73.071 1 1 1 C7 bmse000205 3 7 1 72.31 1 1 1 C6 bmse000205 3 8 1 72.115 1 1 1 C6 bmse000205 3 9 1 59.51 1 1 1 C5 bmse000205 3 10 1 56.92 1 1 1 C5 bmse000205 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 bmse000205 _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' 17123.2876712329 bmse000205 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 bmse000205 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000205 4 2 bmse000205 4 3 bmse000205 4 4 bmse000205 4 5 bmse000205 4 6 bmse000205 4 7 bmse000205 4 8 bmse000205 4 9 bmse000205 4 10 bmse000205 4 11 bmse000205 4 12 bmse000205 4 13 bmse000205 4 14 bmse000205 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 97.809 positive s bmse000205 4 2 1 93.664 positive ? bmse000205 4 3 1 78.163 positive ? bmse000205 4 4 1 76.153 positive ? bmse000205 4 5 1 73.904 positive ? bmse000205 4 6 1 73.065 positive ? bmse000205 4 7 1 72.307 positive ? bmse000205 4 8 1 72.107 positive ? bmse000205 4 9 1 65.597 negative ? bmse000205 4 10 1 65.519 negative ? bmse000205 4 11 1 59.504 positive ? bmse000205 4 12 1 56.915 positive ? bmse000205 4 13 1 24.903 positive ? bmse000205 4 14 1 24.628 positive ? bmse000205 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 97.809 1 1 1 C8 bmse000205 4 2 1 93.664 1 1 1 C8 bmse000205 4 3 1 78.163 1 1 1 C4 bmse000205 4 4 1 76.153 1 1 1 C7 bmse000205 4 5 1 73.904 1 1 1 C4 bmse000205 4 6 1 73.065 1 1 1 C7 bmse000205 4 7 1 72.307 1 1 1 C6 bmse000205 4 8 1 72.107 1 1 1 C6 bmse000205 4 9 1 65.597 1 1 1 C2 bmse000205 4 10 1 65.519 1 1 1 C2 bmse000205 4 11 1 59.504 1 1 1 C5 bmse000205 4 12 1 56.915 1 1 1 C5 bmse000205 4 13 1 24.903 1 1 1 C1 bmse000205 4 14 1 24.628 1 1 1 C1 bmse000205 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 bmse000205 _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 bmse000205 5 2 C 13 'Full C' 11068.0686220255 bmse000205 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 bmse000205 5 3 $software_3 bmse000205 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000205 5 2 ? bmse000205 5 3 ? bmse000205 5 4 ? bmse000205 5 5 ? bmse000205 5 6 ? bmse000205 5 7 ? bmse000205 5 8 ? bmse000205 5 9 ? bmse000205 5 10 ? bmse000205 5 11 ? bmse000205 5 12 ? bmse000205 5 13 ? bmse000205 5 14 ? bmse000205 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 5.196 bmse000205 5 1 2 93.682 bmse000205 5 2 1 4.706 bmse000205 5 2 2 97.836 bmse000205 5 3 1 3.999 bmse000205 5 3 2 65.725 bmse000205 5 4 1 3.993 bmse000205 5 4 2 65.59 bmse000205 5 5 1 3.912 bmse000205 5 5 2 73.906 bmse000205 5 6 1 3.909 bmse000205 5 6 2 56.919 bmse000205 5 7 1 3.769 bmse000205 5 7 2 73.137 bmse000205 5 8 1 3.708 bmse000205 5 8 2 59.548 bmse000205 5 9 1 3.643 bmse000205 5 9 2 72.358 bmse000205 5 10 1 3.615 bmse000205 5 10 2 72.144 bmse000205 5 11 1 3.542 bmse000205 5 11 2 76.199 bmse000205 5 12 1 3.505 bmse000205 5 12 2 78.24 bmse000205 5 13 1 2.045 bmse000205 5 13 2 24.715 bmse000205 5 14 1 2.043 bmse000205 5 14 2 24.83 bmse000205 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 5.196 1 1 1 H29 'Long range coupling with peak(s) 6' bmse000205 5 1 2 93.682 1 1 1 C8 ? bmse000205 5 2 1 4.706 1 1 1 H29 'Long range coupling with peak(s) 8' bmse000205 5 2 2 97.836 1 1 1 C8 ? bmse000205 5 3 1 3.999 1 1 1 H23 ? bmse000205 5 3 1 3.999 1 1 1 H24 ? bmse000205 5 3 2 65.725 1 1 1 C2 ? bmse000205 5 4 1 3.993 1 1 1 H23 ? bmse000205 5 4 1 3.993 1 1 1 H24 ? bmse000205 5 4 2 65.59 1 1 1 C2 ? bmse000205 5 5 1 3.912 1 1 1 H25 'Long range coupling with peak(s)9' bmse000205 5 5 2 73.906 1 1 1 C4 ? bmse000205 5 6 1 3.909 1 1 1 H26 'Long range coupling with peak(s) 1, 7' bmse000205 5 6 2 56.919 1 1 1 C5 ? bmse000205 5 7 1 3.769 1 1 1 H28 'Long range coupling with peak(s) 6' bmse000205 5 7 2 73.137 1 1 1 C7 ? bmse000205 5 8 1 3.708 1 1 1 H26 'Long range coupling with peak(s) 2, 11' bmse000205 5 8 2 59.548 1 1 1 C5 ? bmse000205 5 9 1 3.643 1 1 1 H27 'Long range coupling with peak(s) 5' bmse000205 5 9 2 72.358 1 1 1 C6 ? bmse000205 5 10 1 3.615 1 1 1 H27 'Long range coupling with peak(s) 11, 12' bmse000205 5 10 2 72.144 1 1 1 C6 ? bmse000205 5 11 1 3.542 1 1 1 H28 'Long range coupling with peak(s) 8, 10' bmse000205 5 11 2 76.199 1 1 1 C7 ? bmse000205 5 12 1 3.505 1 1 1 H25 'Long range coupling with peak(s) 10' bmse000205 5 12 2 78.24 1 1 1 C4 ? bmse000205 5 13 1 2.045 1 1 1 H20 ? bmse000205 5 13 1 2.045 1 1 1 H22 ? bmse000205 5 13 1 2.045 1 1 1 H21 ? bmse000205 5 13 2 24.715 1 1 1 C1 ? bmse000205 5 14 1 2.043 1 1 1 H20 ? bmse000205 5 14 1 2.043 1 1 1 H22 ? bmse000205 5 14 1 2.043 1 1 1 H21 ? bmse000205 5 14 2 24.83 1 1 1 C1 ? bmse000205 5 stop_ save_