data_bmse001004 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001004 _Entry.Title L_anserine _Entry.Version_type update _Entry.Submission_date 2011-12-23 _Entry.Accession_date 2011-12-23 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2011-12-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001004 _Entry.BMRB_internal_directory_name L_anserine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Entry_ID 1 Dan Bearden D. bmse001004 stop_ loop_ _Entry_src.ID _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse001004 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 . . 2012-09-18 2011-12-23 original BMRB 'Original spectra from Birmingham' bmse001004 2 . . 2012-10-17 2011-12-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse001004 3 . . 2013-03-06 2011-12-23 update BMRB 'Added PubChem SID 160963323 to database loop' bmse001004 4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001004 5 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001004 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001004 _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. bmse001004 1 2 T. Barrett T. ? bmse001004 1 3 D. Benson D. A. bmse001004 1 4 S. Bryant S. H. bmse001004 1 5 K. Canese K. ? bmse001004 1 6 V. Chetvenin V. ? bmse001004 1 7 D. Church D. M. bmse001004 1 8 M. DiCuccio M. ? bmse001004 1 9 R. Edgar R. ? bmse001004 1 10 S. Federhen S. ? bmse001004 1 11 L. Geer L. Y. bmse001004 1 12 W. Helmberg W. ? bmse001004 1 13 Y. Kapustin Y. ? bmse001004 1 14 D. Kenton D. L. bmse001004 1 15 O. Khovayko O. ? bmse001004 1 16 D. Lipman D. J. bmse001004 1 17 T. Madden T. L. bmse001004 1 18 D. Maglott D. R. bmse001004 1 19 J. Ostell J. ? bmse001004 1 20 K. Pruitt K. D. bmse001004 1 21 G. Schuler G. D. bmse001004 1 22 L. Schriml L. M. bmse001004 1 23 E. Sequeira E. ? bmse001004 1 24 S. Sherry S. T. bmse001004 1 25 K. Sirotkin K. ? bmse001004 1 26 A. Souvorov A. ? bmse001004 1 27 G. Starchenko G. ? bmse001004 1 28 T. Suzek T. O. bmse001004 1 29 R. Tatusov R. ? bmse001004 1 30 T. Tatusova T. A. bmse001004 1 31 L. Bagner L. ? bmse001004 1 32 E. Yaschenko E. ? bmse001004 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001004 _Assembly.ID 1 _Assembly.Name L-Anserine _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 L-Anserine 1 $L-Anserine yes native no no bmse001004 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L-Anserine _Entity.Sf_category entity _Entity.Sf_framecode L-Anserine _Entity.Entry_ID bmse001004 _Entity.ID 1 _Entity.Name L-Anserine _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 bmse001004 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 bmse001004 _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 $L-Anserine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse001004 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 bmse001004 _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 $L-Anserine 'chemical synthesis' bmse001004 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 bmse001004 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Anserine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000776 _Chem_comp.InChI_code InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N4 O3' _Chem_comp.Formula_weight 240.25904 _Chem_comp.Formula_mono_iso_wt_nat 240.1222404007 _Chem_comp.Formula_mono_iso_wt_13C 250.1557887787 _Chem_comp.Formula_mono_iso_wt_15N 244.1103799735 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.1439283515 _Chem_comp.Image_file_name bmse001004.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001004.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 'L-Histidine, N-beta-alanyl-3-methyl-' synonym bmse001004 1 L-Anserine synonym bmse001004 1 Anserine synonym bmse001004 1 beta-Ala-3-methyl-His synonym bmse001004 1 beta-Alanyl-3-methyl-L-histidine synonym bmse001004 1 N-beta-Alanyl-3-methyl-L-histidine synonym bmse001004 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/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17) ; INCHI na na bmse001004 1 InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHI ALATIS 3.003 bmse001004 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 '2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid' PUBCHEM_IUPAC_NAME bmse001004 1 '2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001004 1 '2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse001004 1 '2-[(3-amino-1-oxopropyl)amino]-3-(3-methyl-4-imidazolyl)propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse001004 1 '2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001004 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CN1C=NC=C1CC(C(=O)O)NC(=O)CCN bmse001004 1 isomeric CN1C=NC=C1CC(C(=O)O)NC(=O)CCN bmse001004 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 O16 O 5.8475 1.4944 1 bmse001004 1 O17 O 4.1533 1.1342 2 bmse001004 1 O15 O 6.7985 1.1853 3 bmse001004 1 N13 N 6.2633 -0.4619 4 bmse001004 1 N14 N 2.8090 -1.1008 5 bmse001004 1 N12 N 2.3090 0.4380 6 bmse001004 1 N11 N 9.6517 0.2583 7 bmse001004 1 C8 C 5.3122 -0.1529 8 bmse001004 1 C4 C 4.5691 -0.8220 9 bmse001004 1 C7 C 3.6180 -0.5130 10 bmse001004 1 C10 C 5.1043 0.8252 11 bmse001004 1 C9 C 7.0064 0.2072 12 bmse001004 1 C5 C 3.3090 0.4380 13 bmse001004 1 C2 C 7.9575 -0.1018 14 bmse001004 1 C6 C 2.0000 -0.5130 15 bmse001004 1 C1 C 2.8090 -2.1008 16 bmse001004 1 C3 C 8.7006 0.5673 17 bmse001004 1 H29 H 5.4890 -0.9843 18 bmse001004 1 H25 H 4.2780 -1.3695 19 bmse001004 1 H26 H 5.0577 -1.2038 20 bmse001004 1 H32 H 6.3922 -1.0684 21 bmse001004 1 H27 H 3.6734 0.9396 22 bmse001004 1 H21 H 7.6664 -0.6492 23 bmse001004 1 H22 H 8.4461 -0.4835 24 bmse001004 1 H28 H 1.4103 -0.7046 25 bmse001004 1 H18 H 2.1890 -2.1008 26 bmse001004 1 H19 H 2.8090 -2.7208 27 bmse001004 1 H20 H 3.4290 -2.1008 28 bmse001004 1 H23 H 8.9917 1.1147 29 bmse001004 1 H24 H 8.2121 0.9490 30 bmse001004 1 H33 H 5.7186 2.1008 31 bmse001004 1 H30 H 10.1124 0.6732 32 bmse001004 1 H31 H 9.7806 -0.3482 33 bmse001004 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O16 O1 BMRB bmse001004 1 O17 O2 BMRB bmse001004 1 O15 O3 BMRB bmse001004 1 N13 N4 BMRB bmse001004 1 N14 N5 BMRB bmse001004 1 N12 N6 BMRB bmse001004 1 N11 N7 BMRB bmse001004 1 C8 C8 BMRB bmse001004 1 C4 C9 BMRB bmse001004 1 C7 C10 BMRB bmse001004 1 C10 C11 BMRB bmse001004 1 C9 C12 BMRB bmse001004 1 C5 C13 BMRB bmse001004 1 C2 C14 BMRB bmse001004 1 C6 C15 BMRB bmse001004 1 C1 C16 BMRB bmse001004 1 C3 C17 BMRB bmse001004 1 H29 H18 BMRB bmse001004 1 H25 H19 BMRB bmse001004 1 H26 H20 BMRB bmse001004 1 H32 H21 BMRB bmse001004 1 H27 H22 BMRB bmse001004 1 H21 H23 BMRB bmse001004 1 H22 H24 BMRB bmse001004 1 H28 H25 BMRB bmse001004 1 H18 H26 BMRB bmse001004 1 H19 H27 BMRB bmse001004 1 H20 H28 BMRB bmse001004 1 H23 H29 BMRB bmse001004 1 H24 H30 BMRB bmse001004 1 H33 H31 BMRB bmse001004 1 H30 H32 BMRB bmse001004 1 H31 H33 BMRB bmse001004 1 O16 O16 ALATIS bmse001004 1 O17 O17 ALATIS bmse001004 1 O15 O15 ALATIS bmse001004 1 N13 N13 ALATIS bmse001004 1 N14 N14 ALATIS bmse001004 1 N12 N12 ALATIS bmse001004 1 N11 N11 ALATIS bmse001004 1 C8 C8 ALATIS bmse001004 1 C4 C4 ALATIS bmse001004 1 C7 C7 ALATIS bmse001004 1 C10 C10 ALATIS bmse001004 1 C9 C9 ALATIS bmse001004 1 C5 C5 ALATIS bmse001004 1 C2 C2 ALATIS bmse001004 1 C6 C6 ALATIS bmse001004 1 C1 C1 ALATIS bmse001004 1 C3 C3 ALATIS bmse001004 1 H29 H29 ALATIS bmse001004 1 H25 H25 ALATIS bmse001004 1 H26 H26 ALATIS bmse001004 1 H32 H32 ALATIS bmse001004 1 H27 H27 ALATIS bmse001004 1 H21 H21 ALATIS bmse001004 1 H22 H22 ALATIS bmse001004 1 H28 H28 ALATIS bmse001004 1 H18 H18 ALATIS bmse001004 1 H19 H19 ALATIS bmse001004 1 H20 H20 ALATIS bmse001004 1 H23 H23 ALATIS bmse001004 1 H24 H24 ALATIS bmse001004 1 H33 H33 ALATIS bmse001004 1 H30 H30 ALATIS bmse001004 1 H31 H31 ALATIS bmse001004 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 O16 C10 bmse001004 1 2 covalent SING O16 H33 bmse001004 1 3 covalent DOUB O17 C10 bmse001004 1 4 covalent DOUB O15 C9 bmse001004 1 5 covalent SING N13 C8 bmse001004 1 6 covalent SING N13 C9 bmse001004 1 7 covalent SING N13 H32 bmse001004 1 8 covalent SING N14 C7 bmse001004 1 9 covalent SING N14 C6 bmse001004 1 10 covalent SING N14 C1 bmse001004 1 11 covalent SING N12 C5 bmse001004 1 12 covalent DOUB N12 C6 bmse001004 1 13 covalent SING N11 C3 bmse001004 1 14 covalent SING N11 H30 bmse001004 1 15 covalent SING N11 H31 bmse001004 1 16 covalent SING C8 C4 bmse001004 1 17 covalent SING C8 C10 bmse001004 1 18 covalent SING C8 H29 bmse001004 1 19 covalent SING C4 C7 bmse001004 1 20 covalent SING C4 H25 bmse001004 1 21 covalent SING C4 H26 bmse001004 1 22 covalent DOUB C7 C5 bmse001004 1 23 covalent SING C9 C2 bmse001004 1 24 covalent SING C5 H27 bmse001004 1 25 covalent SING C2 C3 bmse001004 1 26 covalent SING C2 H21 bmse001004 1 27 covalent SING C2 H22 bmse001004 1 28 covalent SING C6 H28 bmse001004 1 29 covalent SING C1 H18 bmse001004 1 30 covalent SING C1 H19 bmse001004 1 31 covalent SING C1 H20 bmse001004 1 32 covalent SING C3 H23 bmse001004 1 33 covalent SING C3 H24 bmse001004 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 160963323 sid L-Anserine 'matching entry' bmse001004 1 no PubChem 111677901 sid L-Anserine 'matching entry' bmse001004 1 yes PubChem 11444 cid L-Anserine 'matching entry' bmse001004 1 yes MDL MFCD00037001 ? L-Anserine 'matching entry' bmse001004 1 yes CAS 10030-52-1 ? L-Anserine 'matching entry' bmse001004 1 yes PubChem 154748 sid L-Anserine 'matching entry' bmse001004 1 yes MMCD cq_00863 ? L-Anserine 'matching entry' bmse001004 1 no PubChem 47794632 sid L-Anserine 'matching entry' bmse001004 1 no PubChem 6476047 sid L-Anserine 'matching entry' bmse001004 1 no PubChem 24890509 sid L-Anserine 'matching entry' bmse001004 1 no 'CAS Registry' 584-85-0 'registry number' L-Anserine 'matching entry' bmse001004 1 no Sigma-Aldrich A1131_SIGMA ? L-Anserine 'matching entry' bmse001004 1 no ChemBank SMP1_000024 ? L-Anserine 'matching entry' bmse001004 1 no EINECS 209-545-0 ? L-Anserine 'matching entry' bmse001004 1 no ChemDB 6045530 ? L-Anserine 'matching entry' bmse001004 1 no ChemIDplus 000584850 ? L-Anserine 'matching entry' bmse001004 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 bmse001004 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001004 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 L-Anserine 'natural abundance' 1 $L-Anserine Solute 20 mM sigma/aldrich L-Anserine bmse001004 1 2 D2O ? ? ? Solvent 100 % ? ? bmse001004 1 3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse001004 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse001004 1 5 DSS ? ? ? Reference 500 uM ? ? bmse001004 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 bmse001004 _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 bmse001004 1 temperature 298 K bmse001004 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001004 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001004 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001004 1 Processing bmse001004 1 'Data analysis' bmse001004 1 'Peak picking' bmse001004 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse001004 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse001004 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Diameter 5 loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse001004 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001004 _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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001004 1 2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001004 1 3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse001004 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse001004 1 1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse001004 1 1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse001004 1 2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001004 1 2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001004 1 2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001004 1 3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse001004 1 3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse001004 1 3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse001004 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 bmse001004 _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 bmse001004 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse001004 1 stop_ save_