data_bmse011457 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011457 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011457 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011457 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011457 2 Christian Richter C. . bmse011457 3 Till Kuehn T. . bmse011457 4 Kamal Azzaoui K. . bmse011457 5 Marcel Blommers M. J.J. bmse011457 6 Rebecca 'Del Conte' R. . bmse011457 7 Marco Fragai M. . bmse011457 8 Nils Trieloff N. . bmse011457 9 Peter Schmieder P. . bmse011457 10 Marc Nazare M. . bmse011457 11 Edgar Specker E. . bmse011457 12 Vladimir Ivanov V. . bmse011457 13 Hartmut Oschkinat H. . bmse011457 14 Lucia Banci L. . bmse011457 15 Harald Schwalbe H. . bmse011457 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011457 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011457 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 11 bmse011457 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 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011457 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011457.sdf sdf na 'Structure Definition File' bmse011457 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011457 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011457 1 2 Christian Richter C. . bmse011457 1 3 Till Kuehn T. . bmse011457 1 4 Kamal Azzaoui K. . bmse011457 1 5 Marcel Blommers M. J.J. bmse011457 1 6 Rebecca 'Del Conte' R. . bmse011457 1 7 Marco Fragai M. . bmse011457 1 8 Nils Trieloff N. . bmse011457 1 9 Peter Schmieder P. . bmse011457 1 10 Marc Nazare M. . bmse011457 1 11 Edgar Specker E. . bmse011457 1 12 Vladimir Ivanov V. . bmse011457 1 13 Hartmut Oschkinat H. . bmse011457 1 14 Lucia Banci L. . bmse011457 1 15 Harald Schwalbe H. . bmse011457 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011457 _Assembly.ID 1 _Assembly.Name '(3S)-1-methylsulfonylpiperidine-3-carboxylic acid' _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z133632670 1 $entity_1 yes native no no bmse011457 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z133632670 C1 C bmse011457 1 2 1 1 1 1 Z133632670 C2 C bmse011457 1 3 1 1 1 1 Z133632670 C3 C bmse011457 1 4 1 1 1 1 Z133632670 C4 C bmse011457 1 5 1 1 1 1 Z133632670 C5 C bmse011457 1 6 1 1 1 1 Z133632670 C6 C bmse011457 1 7 1 1 1 1 Z133632670 C7 C bmse011457 1 8 1 1 1 1 Z133632670 N8 N bmse011457 1 9 1 1 1 1 Z133632670 O9 O bmse011457 1 10 1 1 1 1 Z133632670 O10 O bmse011457 1 11 1 1 1 1 Z133632670 O11 O bmse011457 1 12 1 1 1 1 Z133632670 O12 O bmse011457 1 13 1 1 1 1 Z133632670 S13 S bmse011457 1 14 1 1 1 1 Z133632670 H14 H bmse011457 1 15 1 1 1 1 Z133632670 H15 H bmse011457 1 16 1 1 1 1 Z133632670 H16 H bmse011457 1 17 1 1 1 1 Z133632670 H17 H bmse011457 1 18 1 1 1 1 Z133632670 H18 H bmse011457 1 19 1 1 1 1 Z133632670 H19 H bmse011457 1 20 1 1 1 1 Z133632670 H20 H bmse011457 1 21 1 1 1 1 Z133632670 H21 H bmse011457 1 22 1 1 1 1 Z133632670 H22 H bmse011457 1 23 1 1 1 1 Z133632670 H23 H bmse011457 1 24 1 1 1 1 Z133632670 H24 H bmse011457 1 25 1 1 1 1 Z133632670 H25 H bmse011457 1 26 1 1 1 1 Z133632670 H26 H bmse011457 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011457 _Entity.ID 1 _Entity.Name '(3S)-1-methylsulfonylpiperidine-3-carboxylic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z133632670 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 207.2474199999999 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z133632670 $chem_comp_1 bmse011457 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 bmse011457 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011457 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 bmse011457 _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 $entity_1 'chemical synthesis' bmse011457 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 bmse011457 _Chem_comp.ID Z133632670 _Chem_comp.Provenance iNEXT _Chem_comp.Name '(3S)-1-methylsulfonylpiperidine-3-carboxylic acid' _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 13 _Chem_comp.InChI_code InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1 _Chem_comp.Synonyms P5_A10 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C7H13NO4S _Chem_comp.Formula_weight 207.2474199999999 _Chem_comp.Formula_mono_iso_wt_nat 207.056528901 _Chem_comp.Formula_mono_iso_wt_13C 214.08001276700003 _Chem_comp.Formula_mono_iso_wt_15N 208.053563794 _Chem_comp.Formula_mono_iso_wt_13C_15N 215.07704766000003 _Chem_comp.Image_file_name bmse011457.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011457.sdf _Chem_comp.Struct_file_format sdf 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 O=C(O)C1CN(CCC1)S(=O)(=O)C SMILES Bruker_TopSpin_FBS na bmse011457 Z133632670 CS(=O)(=O)N1CCCC(C(=O)O)C1 SMILES_CANONICAL RDKit 2017.09.3 bmse011457 Z133632670 CS(=O)(=O)N1CCCC(C(=O)O)C1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011457 Z133632670 CS(=O)(=O)N1CCCC(C(=O)O)C1 SMILES RDKit 2017.09.3 bmse011457 Z133632670 OC(=O)[C@H]1CCCN(C1)S(=O)(=O)C SMILES_CANONICAL OpenBabel 2.3.2 bmse011457 Z133632670 OC(=O)[C@H]1CCCN(C1)S(=O)(=O)C SMILES OpenBabel 2.3.2 bmse011457 Z133632670 InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1 InChI OpenBabel 2.3.2 bmse011457 Z133632670 JYNPFTCJJVIWTD-LURJTMIESA-N InChI_KEY OpenBabel 2.3.2 bmse011457 Z133632670 InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1 InChI ALATIS na bmse011457 Z133632670 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(3S)-1-methylsulfonylpiperidine-3-carboxylic acid' 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011457 Z133632670 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011457 Z133632670 C2 C N 0 no 2 bmse011457 Z133632670 C3 C N 0 no 3 bmse011457 Z133632670 C4 C N 0 no 4 bmse011457 Z133632670 C5 C N 0 no 5 bmse011457 Z133632670 C6 C N 0 no 6 bmse011457 Z133632670 C7 C N 0 no 7 bmse011457 Z133632670 N8 N N 0 no 8 bmse011457 Z133632670 O9 O N 0 no 9 bmse011457 Z133632670 O10 O N 0 no 10 bmse011457 Z133632670 O11 O N 0 no 11 bmse011457 Z133632670 O12 O N 0 no 12 bmse011457 Z133632670 S13 S N 0 no 13 bmse011457 Z133632670 H14 H N 0 no 14 bmse011457 Z133632670 H15 H N 0 no 15 bmse011457 Z133632670 H16 H N 0 no 16 bmse011457 Z133632670 H17 H N 0 no 17 bmse011457 Z133632670 H18 H N 0 no 18 bmse011457 Z133632670 H19 H N 0 no 19 bmse011457 Z133632670 H20 H N 0 no 20 bmse011457 Z133632670 H21 H N 0 no 21 bmse011457 Z133632670 H22 H N 0 no 22 bmse011457 Z133632670 H23 H N 0 no 23 bmse011457 Z133632670 H24 H N 0 no 24 bmse011457 Z133632670 H25 H N 0 no 25 bmse011457 Z133632670 H26 H N 0 no 26 bmse011457 Z133632670 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C9 C1 bmse011457 Z133632670 author C13 C2 bmse011457 Z133632670 author C12 C3 bmse011457 Z133632670 author C11 C4 bmse011457 Z133632670 author C4 C5 bmse011457 Z133632670 author C3 C6 bmse011457 Z133632670 author C5 C7 bmse011457 Z133632670 author N2 N8 bmse011457 Z133632670 author O8 O9 bmse011457 Z133632670 author O10 O10 bmse011457 Z133632670 author O6 O11 bmse011457 Z133632670 author O7 O12 bmse011457 Z133632670 author S1 S13 bmse011457 Z133632670 author H18 H14 bmse011457 Z133632670 author H17 H15 bmse011457 Z133632670 author H19 H16 bmse011457 Z133632670 author H25 H17 bmse011457 Z133632670 author H26 H18 bmse011457 Z133632670 author H23 H19 bmse011457 Z133632670 author H24 H20 bmse011457 Z133632670 author H21 H21 bmse011457 Z133632670 author H22 H22 bmse011457 Z133632670 author H15 H23 bmse011457 Z133632670 author H16 H24 bmse011457 Z133632670 author H14 H25 bmse011457 Z133632670 author H20 H26 bmse011457 Z133632670 ALATIS C1 C1 bmse011457 Z133632670 ALATIS C2 C2 bmse011457 Z133632670 ALATIS C3 C3 bmse011457 Z133632670 ALATIS C4 C4 bmse011457 Z133632670 ALATIS C5 C5 bmse011457 Z133632670 ALATIS C6 C6 bmse011457 Z133632670 ALATIS C7 C7 bmse011457 Z133632670 ALATIS N8 N8 bmse011457 Z133632670 ALATIS O9 O9 bmse011457 Z133632670 ALATIS O10 O10 bmse011457 Z133632670 ALATIS O11 O11 bmse011457 Z133632670 ALATIS O12 O12 bmse011457 Z133632670 ALATIS S13 S13 bmse011457 Z133632670 ALATIS H14 H14 bmse011457 Z133632670 ALATIS H15 H15 bmse011457 Z133632670 ALATIS H16 H16 bmse011457 Z133632670 ALATIS H17 H17 bmse011457 Z133632670 ALATIS H18 H18 bmse011457 Z133632670 ALATIS H19 H19 bmse011457 Z133632670 ALATIS H20 H20 bmse011457 Z133632670 ALATIS H21 H21 bmse011457 Z133632670 ALATIS H22 H22 bmse011457 Z133632670 ALATIS H23 H23 bmse011457 Z133632670 ALATIS H24 H24 bmse011457 Z133632670 ALATIS H25 H25 bmse011457 Z133632670 ALATIS H26 H26 bmse011457 Z133632670 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 carbonyl DOUB O9 C7 no N 1 bmse011457 Z133632670 2 covalent DOUB O11 S13 no N 2 bmse011457 Z133632670 3 covalent DOUB O12 S13 no N 3 bmse011457 Z133632670 4 covalent SING C1 S13 no N 4 bmse011457 Z133632670 5 covalent SING C1 H14 no N 5 bmse011457 Z133632670 6 covalent SING C1 H15 no N 6 bmse011457 Z133632670 7 covalent SING C1 H16 no N 7 bmse011457 Z133632670 8 covalent SING C2 C4 no N 8 bmse011457 Z133632670 9 covalent SING C2 H17 no N 9 bmse011457 Z133632670 10 covalent SING C2 H18 no N 10 bmse011457 Z133632670 11 covalent SING C3 C2 no N 11 bmse011457 Z133632670 12 covalent SING C3 C6 no N 12 bmse011457 Z133632670 13 covalent SING C3 H19 no N 13 bmse011457 Z133632670 14 covalent SING C3 H20 no N 14 bmse011457 Z133632670 15 covalent SING C4 N8 no N 15 bmse011457 Z133632670 16 covalent SING C4 H21 no N 16 bmse011457 Z133632670 17 covalent SING C4 H22 no N 17 bmse011457 Z133632670 18 covalent SING C5 N8 no N 18 bmse011457 Z133632670 19 covalent SING C5 H23 no N 19 bmse011457 Z133632670 20 covalent SING C5 H24 no N 20 bmse011457 Z133632670 21 covalent SING C6 C5 no N 21 bmse011457 Z133632670 22 covalent SING C6 H25 no N 22 bmse011457 Z133632670 23 covalent SING C7 C6 no N 23 bmse011457 Z133632670 24 covalent SING N8 S13 no N 24 bmse011457 Z133632670 25 ester SING O10 C7 no N 25 bmse011457 Z133632670 26 covalent SING O10 H26 no N 26 bmse011457 Z133632670 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011457 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z133632670 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011457 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011457 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011457 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011457 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011457 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011457 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011457 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 bmse011457 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 ? pH bmse011457 1 pressure 1 . atm bmse011457 1 temperature 298 0.1 K bmse011457 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011457 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011457 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011457 1 'peak picking' bmse011457 1 processing bmse011457 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011457 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011457 _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 $spectrometer_Bruker bmse011457 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011457 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011457 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011457 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011457 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011457 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011457 _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 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011457 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011457 _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 _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011457 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_topspin bmse011457 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011457 1 2 bmse011457 1 3 bmse011457 1 4 bmse011457 1 5 bmse011457 1 6 bmse011457 1 7 bmse011457 1 8 bmse011457 1 9 bmse011457 1 10 bmse011457 1 11 bmse011457 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.9274 12_m bmse011457 1 2 1 1.7669 13_m bmse011457 1 3 1 2.7219 Imp2_11_m bmse011457 1 4 1 3.6424 4_m_Q3 bmse011457 1 5 1 1.3821 13_m bmse011457 1 6 1 1.5067 12_m_Q1 bmse011457 1 7 1 2.9021 9_s_Q2 bmse011457 1 8 1 3.4919 11_m bmse011457 1 9 1 2.6034 DMSO bmse011457 1 10 1 4.6500 SUP bmse011457 1 11 1 2.3321 3_m bmse011457 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 3.5055 bmse011457 1 2 2 1 2.7620 bmse011457 1 3 3 1 70.7421 bmse011457 1 4 4 1 3.1471 bmse011457 1 5 5 1 5.8635 bmse011457 1 6 6 1 2.6798 bmse011457 1 7 7 1 0.0000 bmse011457 1 8 8 1 3.8514 bmse011457 1 9 9 1 1.8432 bmse011457 1 10 10 1 0.0000 bmse011457 1 11 11 1 3.3501 bmse011457 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011457 1 2 bmse011457 1 3 bmse011457 1 4 bmse011457 1 5 bmse011457 1 6 bmse011457 1 7 bmse011457 1 8 bmse011457 1 9 bmse011457 1 10 bmse011457 1 11 bmse011457 1 12 bmse011457 1 13 bmse011457 1 14 bmse011457 1 15 bmse011457 1 16 bmse011457 1 17 bmse011457 1 18 bmse011457 1 19 bmse011457 1 20 bmse011457 1 21 bmse011457 1 22 bmse011457 1 23 bmse011457 1 24 bmse011457 1 25 bmse011457 1 26 bmse011457 1 27 bmse011457 1 28 bmse011457 1 29 bmse011457 1 30 bmse011457 1 31 bmse011457 1 32 bmse011457 1 33 bmse011457 1 34 bmse011457 1 35 bmse011457 1 36 bmse011457 1 37 bmse011457 1 38 bmse011457 1 39 bmse011457 1 40 bmse011457 1 41 bmse011457 1 42 bmse011457 1 43 bmse011457 1 44 bmse011457 1 45 bmse011457 1 46 bmse011457 1 47 bmse011457 1 48 bmse011457 1 49 bmse011457 1 50 bmse011457 1 51 bmse011457 1 52 bmse011457 1 53 bmse011457 1 54 bmse011457 1 55 bmse011457 1 56 bmse011457 1 57 bmse011457 1 58 bmse011457 1 59 bmse011457 1 60 bmse011457 1 61 bmse011457 1 62 bmse011457 1 63 bmse011457 1 64 bmse011457 1 65 bmse011457 1 66 bmse011457 1 67 bmse011457 1 68 bmse011457 1 69 bmse011457 1 70 bmse011457 1 71 bmse011457 1 72 bmse011457 1 73 bmse011457 1 74 bmse011457 1 75 bmse011457 1 76 bmse011457 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 1.9478 bmse011457 1 2 1 1.9414 bmse011457 1 3 1 1.9351 bmse011457 1 4 1 1.9285 bmse011457 1 5 1 1.9271 bmse011457 1 6 1 1.9194 bmse011457 1 7 1 1.9130 bmse011457 1 8 1 1.9069 bmse011457 1 9 1 1.7899 bmse011457 1 10 1 1.7896 bmse011457 1 11 1 1.7841 bmse011457 1 12 1 1.7837 bmse011457 1 13 1 1.7782 bmse011457 1 14 1 1.7723 bmse011457 1 15 1 1.7670 bmse011457 1 16 1 1.7613 bmse011457 1 17 1 1.7555 bmse011457 1 18 1 1.7498 bmse011457 1 19 1 1.7439 bmse011457 1 20 1 2.7808 bmse011457 1 21 1 2.6630 bmse011457 1 22 1 3.6555 bmse011457 1 23 1 3.6524 bmse011457 1 24 1 3.6489 bmse011457 1 25 1 3.6361 bmse011457 1 26 1 3.6328 bmse011457 1 27 1 3.6293 bmse011457 1 28 1 1.4163 bmse011457 1 29 1 1.4097 bmse011457 1 30 1 1.3959 bmse011457 1 31 1 1.3899 bmse011457 1 32 1 1.3745 bmse011457 1 33 1 1.3679 bmse011457 1 34 1 1.3543 bmse011457 1 35 1 1.3479 bmse011457 1 36 1 1.5446 bmse011457 1 37 1 1.5378 bmse011457 1 38 1 1.5309 bmse011457 1 39 1 1.5244 bmse011457 1 40 1 1.5177 bmse011457 1 41 1 1.5109 bmse011457 1 42 1 1.5046 bmse011457 1 43 1 1.5021 bmse011457 1 44 1 1.5017 bmse011457 1 45 1 1.4979 bmse011457 1 46 1 1.4953 bmse011457 1 47 1 1.4914 bmse011457 1 48 1 1.4911 bmse011457 1 49 1 1.4887 bmse011457 1 50 1 1.4881 bmse011457 1 51 1 1.4821 bmse011457 1 52 1 1.4755 bmse011457 1 53 1 1.4687 bmse011457 1 54 1 2.9021 bmse011457 1 55 1 3.5079 bmse011457 1 56 1 3.5015 bmse011457 1 57 1 3.4956 bmse011457 1 58 1 3.4879 bmse011457 1 59 1 3.4817 bmse011457 1 60 1 3.4758 bmse011457 1 61 1 2.5972 bmse011457 1 62 1 2.6001 bmse011457 1 63 1 2.6033 bmse011457 1 64 1 2.6064 bmse011457 1 65 1 2.6095 bmse011457 1 66 1 4.6500 bmse011457 1 67 1 2.3572 bmse011457 1 68 1 2.3506 bmse011457 1 69 1 2.3442 bmse011457 1 70 1 2.3387 bmse011457 1 71 1 2.3378 bmse011457 1 72 1 2.3321 bmse011457 1 73 1 2.3257 bmse011457 1 74 1 2.3200 bmse011457 1 75 1 2.3136 bmse011457 1 76 1 2.3070 bmse011457 1 stop_ save_