data_31019 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31019 _Entry.Title ; Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (B-TC conformation) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-09 _Entry.Accession_date 2022-05-09 _Entry.Last_release_date 2022-05-25 _Entry.Original_release_date 2022-05-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 T. Ramelot T. A. . . 31019 2 R. Tejero R. . . . 31019 3 G. Montelione G. T. . . 31019 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31019 cis/trans . 31019 'cyclic peptide' . 31019 'de novo design' . 31019 'membrane permeability' . 31019 'non natural amino acids' . 31019 'switch peptides' . 31019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31019 spectral_peak_list 1 31019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 45 31019 '15N chemical shifts' 4 31019 '1H chemical shifts' 63 31019 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 2 . . 2022-11-01 2022-05-09 update BMRB 'update entry citation' 31019 1 . . 2022-09-08 2022-05-09 original author 'original release' 31019 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7UZL 'BMRB Entry Tracking System' 31019 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31019 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36041435 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Accurate de novo design of membrane-traversing macrocycles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full Cell _Citation.Journal_volume 185 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3520 _Citation.Page_last 3532 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Bhardwaj G. . . . 31019 1 2 J. O'Connor J. . . . 31019 1 3 S. Rettie S. . . . 31019 1 4 Y. Huang Y. H. . . 31019 1 5 T. Ramelot T. A. . . 31019 1 6 V. Mulligan V. K. . . 31019 1 7 G. Alpkilic G. G. . . 31019 1 8 J. Palmer J. . . . 31019 1 9 A. Bera A. K. . . 31019 1 10 M. Bick M. . . . 31019 1 11 M. 'Di Piazza' M. . . . 31019 1 12 X. Li X. . . . 31019 1 13 P. Hosseinzadeh P. . . . 31019 1 14 T. Craven T. W. . . 31019 1 15 R. Tejero R. . . . 31019 1 16 A. Lauko A. . . . 31019 1 17 R. Choi R. . . . 31019 1 18 C. Glynn C. . . . 31019 1 19 L. Dong L. L. . . 31019 1 20 R. Griffin R. . . . 31019 1 21 W. 'van Voorhis' W. . . . 31019 1 22 J. Rodriguez J. . . . 31019 1 23 L. Stewart L. . . . 31019 1 24 G. Montelione G. T. . . 31019 1 25 D. Craik D. . . . 31019 1 26 D. Baker D. . . . 31019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31019 _Assembly.ID 1 _Assembly.Name DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31019 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXAXXLLPX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 934.215 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . DPR . 31019 1 2 . MAA . 31019 1 3 . ALA . 31019 1 4 . DVA . 31019 1 5 . MLE . 31019 1 6 . LEU . 31019 1 7 . LEU . 31019 1 8 . PRO . 31019 1 9 . DLE . 31019 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DPR 1 1 31019 1 . MAA 2 2 31019 1 . ALA 3 3 31019 1 . DVA 4 4 31019 1 . MLE 5 5 31019 1 . LEU 6 6 31019 1 . LEU 7 7 31019 1 . PRO 8 8 31019 1 . DLE 9 9 31019 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 31019 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 31019 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 31019 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31019 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 31019 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GMK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(C)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31019 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31019 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31019 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 31019 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 31019 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 31019 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 31019 DLE 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 '(2R)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31019 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 31019 DLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 31019 DLE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 31019 DLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 31019 DLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 31019 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 31019 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 31019 DLE C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 31019 DLE O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 31019 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 31019 DLE H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 31019 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 31019 DLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 31019 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 31019 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 31019 DLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 31019 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 31019 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 31019 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 31019 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 31019 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 31019 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 31019 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 31019 DLE 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31019 DLE 2 . SING N H N N 2 . 31019 DLE 3 . SING N H2 N N 3 . 31019 DLE 4 . SING CA CB N N 4 . 31019 DLE 5 . SING CA C N N 5 . 31019 DLE 6 . SING CA HA N N 6 . 31019 DLE 7 . SING CB CG N N 7 . 31019 DLE 8 . SING CB HB2 N N 8 . 31019 DLE 9 . SING CB HB3 N N 9 . 31019 DLE 10 . SING CG CD1 N N 10 . 31019 DLE 11 . SING CG CD2 N N 11 . 31019 DLE 12 . SING CG HG N N 12 . 31019 DLE 13 . SING CD1 HD11 N N 13 . 31019 DLE 14 . SING CD1 HD12 N N 14 . 31019 DLE 15 . SING CD1 HD13 N N 15 . 31019 DLE 16 . SING CD2 HD21 N N 16 . 31019 DLE 17 . SING CD2 HD22 N N 17 . 31019 DLE 18 . SING CD2 HD23 N N 18 . 31019 DLE 19 . DOUB C O N N 19 . 31019 DLE 20 . SING C OXT N N 20 . 31019 DLE 21 . SING OXT HXT N N 21 . 31019 DLE stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 31019 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 31019 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31019 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 31019 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 31019 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 31019 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 31019 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 31019 DPR 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 '(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 31019 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 31019 DPR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 31019 DPR CA CA CA CA . C . . R 0 . . . 1 N N . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 31019 DPR CB CB CB CB . C . . N 0 . . . 1 N N . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 31019 DPR CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 31019 DPR CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 31019 DPR C C C C . C . . N 0 . . . 1 N N . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 31019 DPR O O O O . O . . N 0 . . . 1 N N . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 31019 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.393 -0.753 0.180 8 . 31019 DPR H H H HT1 . H . . N 0 . . . 1 N Y . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 31019 DPR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 31019 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 31019 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 31019 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 31019 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 31019 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 31019 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 31019 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -3.237 -0.500 -0.219 17 . 31019 DPR 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31019 DPR 2 . SING N CD N N 2 . 31019 DPR 3 . SING N H N N 3 . 31019 DPR 4 . SING CA CB N N 4 . 31019 DPR 5 . SING CA C N N 5 . 31019 DPR 6 . SING CA HA N N 6 . 31019 DPR 7 . SING CB CG N N 7 . 31019 DPR 8 . SING CB HB2 N N 8 . 31019 DPR 9 . SING CB HB3 N N 9 . 31019 DPR 10 . SING CG CD N N 10 . 31019 DPR 11 . SING CG HG2 N N 11 . 31019 DPR 12 . SING CG HG3 N N 12 . 31019 DPR 13 . SING CD HD2 N N 13 . 31019 DPR 14 . SING CD HD3 N N 14 . 31019 DPR 15 . DOUB C O N N 15 . 31019 DPR 16 . SING C OXT N N 16 . 31019 DPR 17 . SING OXT HXT N N 17 . 31019 DPR stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 31019 _Chem_comp.ID DVA _Chem_comp.Provenance PDB _Chem_comp.Name D-VALINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DVA _Chem_comp.PDB_code DVA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code DVA _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1A7Y _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31019 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31019 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31019 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 31019 DVA InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 31019 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 31019 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 31019 DVA 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 '(2R)-2-amino-3-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31019 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 31019 DVA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 13.977 . 9.697 . 9.219 . -1.897 -0.306 0.229 1 . 31019 DVA CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 31019 DVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 31019 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 31019 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 31019 DVA C C C C . C . . N 0 . . . 1 N N . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 31019 DVA O O O O . O . . N 0 . . . 1 N N . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 31019 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 31019 DVA H H H 1HN . H . . N 0 . . . 1 N N . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 31019 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 31019 DVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 31019 DVA HB HB HB HB . H . . N 0 . . . 1 N N . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 31019 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 N N . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 31019 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 N N . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 31019 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 N N . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 31019 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 31019 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 31019 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 31019 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 31019 DVA 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31019 DVA 2 . SING N H N N 2 . 31019 DVA 3 . SING N H2 N N 3 . 31019 DVA 4 . SING CA CB N N 4 . 31019 DVA 5 . SING CA C N N 5 . 31019 DVA 6 . SING CA HA N N 6 . 31019 DVA 7 . SING CB CG1 N N 7 . 31019 DVA 8 . SING CB CG2 N N 8 . 31019 DVA 9 . SING CB HB N N 9 . 31019 DVA 10 . SING CG1 HG11 N N 10 . 31019 DVA 11 . SING CG1 HG12 N N 11 . 31019 DVA 12 . SING CG1 HG13 N N 12 . 31019 DVA 13 . SING CG2 HG21 N N 13 . 31019 DVA 14 . SING CG2 HG22 N N 14 . 31019 DVA 15 . SING CG2 HG23 N N 15 . 31019 DVA 16 . DOUB C O N N 16 . 31019 DVA 17 . SING C OXT N N 17 . 31019 DVA 18 . SING OXT HXT N N 18 . 31019 DVA stop_ save_ save_chem_comp_MAA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAA _Chem_comp.Entry_ID 31019 _Chem_comp.ID MAA _Chem_comp.Provenance PDB _Chem_comp.Name N-methyl-L-alanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MAA _Chem_comp.PDB_code MAA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code MAA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1A7Z _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 31019 MAA CN[C@@H](C)C(O)=O SMILES_CANONICAL CACTVS 3.370 31019 MAA CN[CH](C)C(O)=O SMILES CACTVS 3.370 31019 MAA C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31019 MAA GDFAOVXKHJXLEI-VKHMYHEASA-N InChIKey InChI 1.03 31019 MAA InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 31019 MAA O=C(O)C(NC)C SMILES ACDLabs 12.01 31019 MAA 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 '(2S)-2-(methylamino)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 31019 MAA N-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 31019 MAA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . -3.054 . 14.496 . 13.259 . -1.311 -0.577 0.238 1 . 31019 MAA CM CM CM CM . C . . N 0 . . . 1 N N . . . . -2.898 . 13.046 . 13.172 . -2.604 -0.347 -0.419 2 . 31019 MAA CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.203 . 15.328 . 12.404 . -0.293 0.359 -0.258 3 . 31019 MAA CB CB CB CB . C . . N 0 . . . 1 N N . . . . -2.911 . 15.670 . 11.074 . -0.383 1.671 0.524 4 . 31019 MAA C C C C . C . . N 0 . . . 1 N N . . . . -1.700 . 16.595 . 13.077 . 1.076 -0.243 -0.074 5 . 31019 MAA O O O O . O . . N 0 . . . 1 N N . . . . -1.691 . 17.690 . 12.565 . 1.192 -1.339 0.421 6 . 31019 MAA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.117 . 16.320 . 14.292 . 2.166 0.440 -0.458 7 . 31019 MAA H H H HN . H . . N 0 . . . 1 N Y . . . . -4.001 . 14.700 . 13.010 . -1.399 -0.516 1.242 8 . 31019 MAA HM1 HM1 HM1 HM1 . H . . N 0 . . . 1 N N . . . . -3.598 . 12.559 . 13.867 . -2.938 0.671 -0.218 9 . 31019 MAA HM2 HM2 HM2 HM2 . H . . N 0 . . . 1 N N . . . . -3.112 . 12.715 . 12.145 . -2.494 -0.487 -1.495 10 . 31019 MAA HM3 HM3 HM3 HM3 . H . . N 0 . . . 1 N N . . . . -1.867 . 12.772 . 13.439 . -3.339 -1.054 -0.033 11 . 31019 MAA HA HA HA HA . H . . N 0 . . . 1 N N . . . . -1.313 . 14.716 . 12.196 . -0.465 0.555 -1.316 12 . 31019 MAA HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 N N . . . . -2.249 . 16.294 . 10.455 . -0.212 1.476 1.583 13 . 31019 MAA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . -3.148 . 14.741 . 10.535 . 0.371 2.366 0.156 14 . 31019 MAA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . -3.841 . 16.219 . 11.284 . -1.374 2.107 0.391 15 . 31019 MAA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.723 . 17.111 . 14.641 . 3.023 0.013 -0.320 16 . 31019 MAA 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CM N N 1 . 31019 MAA 2 . SING N CA N N 2 . 31019 MAA 3 . SING N H N N 3 . 31019 MAA 4 . SING CM HM1 N N 4 . 31019 MAA 5 . SING CM HM2 N N 5 . 31019 MAA 6 . SING CM HM3 N N 6 . 31019 MAA 7 . SING CA CB N N 7 . 31019 MAA 8 . SING CA C N N 8 . 31019 MAA 9 . SING CA HA N N 9 . 31019 MAA 10 . SING CB HB1 N N 10 . 31019 MAA 11 . SING CB HB2 N N 11 . 31019 MAA 12 . SING CB HB3 N N 12 . 31019 MAA 13 . DOUB C O N N 13 . 31019 MAA 14 . SING C OXT N N 14 . 31019 MAA 15 . SING OXT HXT N N 15 . 31019 MAA stop_ save_ save_chem_comp_MLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLE _Chem_comp.Entry_ID 31019 _Chem_comp.ID MLE _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MLE _Chem_comp.PDB_code MLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code MLE _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(C)CC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 31019 MLE CC(C)C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31019 MLE CN[C@@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 31019 MLE CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 31019 MLE InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1 InChI InChI 1.03 31019 MLE O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 31019 MLE XJODGRWDFZVTKW-LURJTMIESA-N InChIKey InChI 1.03 31019 MLE 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 '(2S)-4-methyl-2-(methylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 31019 MLE N-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 31019 MLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 51.861 . 48.436 . 17.324 . -0.519 -1.417 -0.519 1 . 31019 MLE CN CN CN CN . C . . N 0 . . . 1 N N . . . . 50.979 . 48.816 . 16.164 . -1.155 -2.413 0.354 2 . 31019 MLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 52.977 . 47.516 . 17.110 . -0.394 -0.122 0.163 3 . 31019 MLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 52.370 . 46.213 . 16.570 . 0.777 0.659 -0.436 4 . 31019 MLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 51.273 . 45.532 . 17.410 . 2.086 -0.071 -0.132 5 . 31019 MLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 50.705 . 44.360 . 16.658 . 3.241 0.631 -0.850 6 . 31019 MLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 51.839 . 45.133 . 18.760 . 2.340 -0.058 1.376 7 . 31019 MLE C C C C . C . . N 0 . . . 1 N N . . . . 54.055 . 48.096 . 16.204 . -1.667 0.665 -0.014 8 . 31019 MLE O O O O . O . . N 0 . . . 1 N N . . . . 53.968 . 49.218 . 15.705 . -2.364 0.475 -0.982 9 . 31019 MLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 55.144 . 47.362 . 15.998 . -2.025 1.577 0.903 10 . 31019 MLE H H H HN . H . . N 0 . . . 1 N Y . . . . 52.262 . 49.288 . 17.662 . 0.378 -1.742 -0.845 11 . 31019 MLE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 50.198 . 49.510 . 16.508 . -0.510 -2.609 1.211 12 . 31019 MLE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 51.586 . 49.303 . 15.386 . -2.115 -2.032 0.701 13 . 31019 MLE HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 50.509 . 47.912 . 15.750 . -1.311 -3.337 -0.203 14 . 31019 MLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 53.509 . 47.325 . 18.054 . -0.214 -0.287 1.226 15 . 31019 MLE HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 51.922 . 46.451 . 15.594 . 0.647 0.737 -1.516 16 . 31019 MLE HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 53.195 . 45.491 . 16.479 . 0.808 1.658 -0.001 17 . 31019 MLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 50.446 . 46.234 . 17.592 . 2.017 -1.102 -0.480 18 . 31019 MLE HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 N N . . . . 49.923 . 43.879 . 17.264 . 4.160 0.065 -0.700 19 . 31019 MLE HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 N N . . . . 50.271 . 44.709 . 15.709 . 3.022 0.694 -1.916 20 . 31019 MLE HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 N N . . . . 51.506 . 43.635 . 16.451 . 3.363 1.636 -0.444 21 . 31019 MLE HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 N N . . . . 51.054 . 44.647 . 19.358 . 1.518 -0.558 1.888 22 . 31019 MLE HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 N N . . . . 52.675 . 44.433 . 18.615 . 3.273 -0.578 1.593 23 . 31019 MLE HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 N N . . . . 52.198 . 46.030 . 19.286 . 2.410 0.973 1.724 24 . 31019 MLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 55.752 . 47.844 . 15.450 . -2.850 2.057 0.746 25 . 31019 MLE 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CN N N 1 . 31019 MLE 2 . SING N CA N N 2 . 31019 MLE 3 . SING N H N N 3 . 31019 MLE 4 . SING CN HN1 N N 4 . 31019 MLE 5 . SING CN HN2 N N 5 . 31019 MLE 6 . SING CN HN3 N N 6 . 31019 MLE 7 . SING CA CB N N 7 . 31019 MLE 8 . SING CA C N N 8 . 31019 MLE 9 . SING CA HA N N 9 . 31019 MLE 10 . SING CB CG N N 10 . 31019 MLE 11 . SING CB HB2 N N 11 . 31019 MLE 12 . SING CB HB3 N N 12 . 31019 MLE 13 . SING CG CD1 N N 13 . 31019 MLE 14 . SING CG CD2 N N 14 . 31019 MLE 15 . SING CG HG N N 15 . 31019 MLE 16 . SING CD1 HD11 N N 16 . 31019 MLE 17 . SING CD1 HD12 N N 17 . 31019 MLE 18 . SING CD1 HD13 N N 18 . 31019 MLE 19 . SING CD2 HD21 N N 19 . 31019 MLE 20 . SING CD2 HD22 N N 20 . 31019 MLE 21 . SING CD2 HD23 N N 21 . 31019 MLE 22 . DOUB C O N N 22 . 31019 MLE 23 . SING C OXT N N 23 . 31019 MLE 24 . SING OXT HXT N N 24 . 31019 MLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31019 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '6 mg/mL peptide, 0.03 % TMS, chloroform' _Sample.Aggregate_sample_number . _Sample.Solvent_system chloroform _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 6 . . mg/mL . . . . 31019 1 2 TMS 'natural abundance' . . . . . . 0.03 . . % . . . . 31019 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 31019 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . 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 0.0 . pH 31019 1 pressure 1 0.1 atm 31019 1 temperature 293 1 K 31019 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31019 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert , Mumenthaler, and Wuthrich' . . 31019 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31019 1 'structure calculation' . 31019 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31019 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 'v.1.370 by 3.19' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 31019 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31019 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31019 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31019 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31019 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31019 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31019 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31019 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31019 _Software.ID 5 _Software.Type . _Software.Name PdbStat _Software.Version 5.21.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Tejero, Snyder, Mao, Aramini, Montelione' . . 31019 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31019 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31019 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CP-TCI-Pharaoh - RPI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31019 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE II' . 800 . . . 31019 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 31019 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 2 '2D 1H-15N SOFAST' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 3 '2D 1H-13C HSQC-ed' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 4 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 6 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 7 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 9 '2D 1H-1H DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31019 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31019 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . 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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 31019 1 H 1 TMS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 31019 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 internal indirect 0.10329118 . . . . . 31019 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31019 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 31019 1 2 '2D 1H-15N SOFAST' . . . 31019 1 3 '2D 1H-13C HSQC-ed' . . . 31019 1 4 '2D 1H-13C HMBC' . . . 31019 1 5 '2D 1H-1H NOESY' . . . 31019 1 6 '2D 1H-1H ROESY' . . . 31019 1 7 '2D 1H-13C HSQC-TOCSY' . . . 31019 1 8 '2D 1H-1H TOCSY' . . . 31019 1 9 '2D 1H-1H DQF-COSY' . . . 31019 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _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 1 DPR C C 13 174.2 0.2 . 1 . . . . A 1 DPR C . 31019 1 2 . 1 . 1 1 1 DPR CA C 13 56.9 0.2 . 1 . . . . A 1 DPR CA . 31019 1 3 . 1 . 1 1 1 DPR CB C 13 29.6 0.2 . 1 . . . . A 1 DPR CB . 31019 1 4 . 1 . 1 1 1 DPR CD C 13 47.2 0.2 . 1 . . . . A 1 DPR CD . 31019 1 5 . 1 . 1 1 1 DPR CG C 13 25.7 0.2 . 1 . . . . A 1 DPR CG . 31019 1 6 . 1 . 1 1 1 DPR HA H 1 4.58 0.02 . 1 . . . . A 1 DPR HA . 31019 1 7 . 1 . 1 1 1 DPR HB2 H 1 2.14 0.02 . 2 . . . . A 1 DPR HB2 . 31019 1 8 . 1 . 1 1 1 DPR HB3 H 1 2.09 0.02 . 2 . . . . A 1 DPR HB3 . 31019 1 9 . 1 . 1 1 1 DPR HD2 H 1 3.81 0.02 . 2 . . . . A 1 DPR HD2 . 31019 1 10 . 1 . 1 1 1 DPR HD3 H 1 3.76 0.02 . 2 . . . . A 1 DPR HD3 . 31019 1 11 . 1 . 1 1 1 DPR HG2 H 1 2.25 0.02 . 2 . . . . A 1 DPR HG2 . 31019 1 12 . 1 . 1 1 1 DPR HG3 H 1 2.02 0.02 . 2 . . . . A 1 DPR HG3 . 31019 1 13 . 1 . 1 2 2 MAA C C 13 171.1 0.2 . 1 . . . . A 2 MAA C . 31019 1 14 . 1 . 1 2 2 MAA CA C 13 54.2 0.2 . 1 . . . . A 2 MAA CA . 31019 1 15 . 1 . 1 2 2 MAA CB C 13 14.1 0.2 . 1 . . . . A 2 MAA CB . 31019 1 16 . 1 . 1 2 2 MAA CM C 13 32.0 0.2 . 1 . . . . A 2 MAA CM . 31019 1 17 . 1 . 1 2 2 MAA HA H 1 5.03 0.02 . 1 . . . . A 2 MAA HA . 31019 1 18 . 1 . 1 2 2 MAA HB1 H 1 1.50 0.02 . 1 . . . . A 2 MAA HB1 . 31019 1 19 . 1 . 1 2 2 MAA HM1 H 1 3.15 0.02 . 1 . . . . A 2 MAA HM1 . 31019 1 20 . 1 . 1 3 3 ALA H H 1 7.69 0.02 . 1 . . . . A 3 ALA H . 31019 1 21 . 1 . 1 3 3 ALA HA H 1 4.47 0.02 . 1 . . . . A 3 ALA HA . 31019 1 22 . 1 . 1 3 3 ALA HB1 H 1 1.40 0.02 . 1 . . . . A 3 ALA HB1 . 31019 1 23 . 1 . 1 3 3 ALA HB2 H 1 1.40 0.02 . 1 . . . . A 3 ALA HB2 . 31019 1 24 . 1 . 1 3 3 ALA HB3 H 1 1.40 0.02 . 1 . . . . A 3 ALA HB3 . 31019 1 25 . 1 . 1 3 3 ALA C C 13 174.0 0.2 . 1 . . . . A 3 ALA C . 31019 1 26 . 1 . 1 3 3 ALA CA C 13 49.6 0.2 . 1 . . . . A 3 ALA CA . 31019 1 27 . 1 . 1 3 3 ALA CB C 13 16.3 0.2 . 1 . . . . A 3 ALA CB . 31019 1 28 . 1 . 1 3 3 ALA N N 15 118.6 0.2 . 1 . . . . A 3 ALA N . 31019 1 29 . 1 . 1 4 4 DVA H H 1 6.90 0.02 . 1 . . . . A 4 DVA H . 31019 1 30 . 1 . 1 4 4 DVA C C 13 173.6 0.2 . 1 . . . . A 4 DVA C . 31019 1 31 . 1 . 1 4 4 DVA N N 15 120.0 0.2 . 1 . . . . A 4 DVA N . 31019 1 32 . 1 . 1 4 4 DVA CA C 13 56.4 0.2 . 1 . . . . A 4 DVA CA . 31019 1 33 . 1 . 1 4 4 DVA CB C 13 29.7 0.2 . 1 . . . . A 4 DVA CB . 31019 1 34 . 1 . 1 4 4 DVA CG1 C 13 18.9 0.2 . 2 . . . . A 4 DVA CG1 . 31019 1 35 . 1 . 1 4 4 DVA CG2 C 13 19.6 0.2 . 2 . . . . A 4 DVA CG2 . 31019 1 36 . 1 . 1 4 4 DVA HA H 1 4.16 0.02 . 1 . . . . A 4 DVA HA . 31019 1 37 . 1 . 1 4 4 DVA HB H 1 2.18 0.02 . 1 . . . . A 4 DVA HB . 31019 1 38 . 1 . 1 4 4 DVA HG11 H 1 0.90 0.02 . 2 . . . . A 4 DVA HG11 . 31019 1 39 . 1 . 1 4 4 DVA HG21 H 1 1.00 0.02 . 2 . . . . A 4 DVA HG21 . 31019 1 40 . 1 . 1 5 5 MLE C C 13 170.7 0.2 . 1 . . . . A 5 MLE C . 31019 1 41 . 1 . 1 5 5 MLE CA C 13 55.3 0.2 . 1 . . . . A 5 MLE CA . 31019 1 42 . 1 . 1 5 5 MLE CB C 13 35.8 0.2 . 1 . . . . A 5 MLE CB . 31019 1 43 . 1 . 1 5 5 MLE CD1 C 13 20.8 0.2 . 2 . . . . A 5 MLE CD1 . 31019 1 44 . 1 . 1 5 5 MLE CD2 C 13 23.6 0.2 . 2 . . . . A 5 MLE CD2 . 31019 1 45 . 1 . 1 5 5 MLE CG C 13 24.8 0.2 . 1 . . . . A 5 MLE CG . 31019 1 46 . 1 . 1 5 5 MLE CN C 13 31.2 0.2 . 1 . . . . A 5 MLE CN . 31019 1 47 . 1 . 1 5 5 MLE HA H 1 5.36 0.02 . 1 . . . . A 5 MLE HA . 31019 1 48 . 1 . 1 5 5 MLE HB2 H 1 1.87 0.02 . 2 . . . . A 5 MLE HB2 . 31019 1 49 . 1 . 1 5 5 MLE HB3 H 1 1.63 0.02 . 2 . . . . A 5 MLE HB3 . 31019 1 50 . 1 . 1 5 5 MLE HD11 H 1 0.85 0.02 . 2 . . . . A 5 MLE HD11 . 31019 1 51 . 1 . 1 5 5 MLE HD21 H 1 0.93 0.02 . 2 . . . . A 5 MLE HD21 . 31019 1 52 . 1 . 1 5 5 MLE HG H 1 1.38 0.02 . 1 . . . . A 5 MLE HG . 31019 1 53 . 1 . 1 5 5 MLE HN1 H 1 3.12 0.02 . 1 . . . . A 5 MLE HN1 . 31019 1 54 . 1 . 1 6 6 LEU H H 1 6.93 0.02 . 1 . . . . A 6 LEU H . 31019 1 55 . 1 . 1 6 6 LEU HA H 1 4.58 0.02 . 1 . . . . A 6 LEU HA . 31019 1 56 . 1 . 1 6 6 LEU HB2 H 1 1.51 0.02 . 2 . . . . A 6 LEU HB2 . 31019 1 57 . 1 . 1 6 6 LEU HB3 H 1 1.87 0.02 . 2 . . . . A 6 LEU HB3 . 31019 1 58 . 1 . 1 6 6 LEU HG H 1 1.70 0.02 . 1 . . . . A 6 LEU HG . 31019 1 59 . 1 . 1 6 6 LEU HD11 H 1 0.96 0.02 . 2 . . . . A 6 LEU HD11 . 31019 1 60 . 1 . 1 6 6 LEU HD12 H 1 0.96 0.02 . 2 . . . . A 6 LEU HD12 . 31019 1 61 . 1 . 1 6 6 LEU HD13 H 1 0.96 0.02 . 2 . . . . A 6 LEU HD13 . 31019 1 62 . 1 . 1 6 6 LEU HD21 H 1 0.98 0.02 . 2 . . . . A 6 LEU HD21 . 31019 1 63 . 1 . 1 6 6 LEU HD22 H 1 0.98 0.02 . 2 . . . . A 6 LEU HD22 . 31019 1 64 . 1 . 1 6 6 LEU HD23 H 1 0.98 0.02 . 2 . . . . A 6 LEU HD23 . 31019 1 65 . 1 . 1 6 6 LEU CA C 13 50.4 0.2 . 1 . . . . A 6 LEU CA . 31019 1 66 . 1 . 1 6 6 LEU CB C 13 41.1 0.2 . 1 . . . . A 6 LEU CB . 31019 1 67 . 1 . 1 6 6 LEU CG C 13 25.0 0.2 . 1 . . . . A 6 LEU CG . 31019 1 68 . 1 . 1 6 6 LEU CD1 C 13 21.3 0.2 . 2 . . . . A 6 LEU CD1 . 31019 1 69 . 1 . 1 6 6 LEU CD2 C 13 23.4 0.2 . 2 . . . . A 6 LEU CD2 . 31019 1 70 . 1 . 1 6 6 LEU N N 15 116.3 0.2 . 1 . . . . A 6 LEU N . 31019 1 71 . 1 . 1 7 7 LEU H H 1 5.82 0.02 . 1 . . . . A 7 LEU H . 31019 1 72 . 1 . 1 7 7 LEU HA H 1 4.11 0.02 . 1 . . . . A 7 LEU HA . 31019 1 73 . 1 . 1 7 7 LEU HB2 H 1 1.69 0.02 . 2 . . . . A 7 LEU HB2 . 31019 1 74 . 1 . 1 7 7 LEU HB3 H 1 1.26 0.02 . 2 . . . . A 7 LEU HB3 . 31019 1 75 . 1 . 1 7 7 LEU HG H 1 1.78 0.02 . 1 . . . . A 7 LEU HG . 31019 1 76 . 1 . 1 7 7 LEU HD11 H 1 0.86 0.02 . 2 . . . . A 7 LEU HD11 . 31019 1 77 . 1 . 1 7 7 LEU HD12 H 1 0.86 0.02 . 2 . . . . A 7 LEU HD12 . 31019 1 78 . 1 . 1 7 7 LEU HD13 H 1 0.86 0.02 . 2 . . . . A 7 LEU HD13 . 31019 1 79 . 1 . 1 7 7 LEU HD21 H 1 0.98 0.02 . 2 . . . . A 7 LEU HD21 . 31019 1 80 . 1 . 1 7 7 LEU HD22 H 1 0.98 0.02 . 2 . . . . A 7 LEU HD22 . 31019 1 81 . 1 . 1 7 7 LEU HD23 H 1 0.98 0.02 . 2 . . . . A 7 LEU HD23 . 31019 1 82 . 1 . 1 7 7 LEU CA C 13 51.8 0.2 . 1 . . . . A 7 LEU CA . 31019 1 83 . 1 . 1 7 7 LEU CB C 13 38.7 0.2 . 1 . . . . A 7 LEU CB . 31019 1 84 . 1 . 1 7 7 LEU CG C 13 24.7 0.2 . 1 . . . . A 7 LEU CG . 31019 1 85 . 1 . 1 7 7 LEU CD1 C 13 20.4 0.2 . 2 . . . . A 7 LEU CD1 . 31019 1 86 . 1 . 1 7 7 LEU CD2 C 13 23.4 0.2 . 2 . . . . A 7 LEU CD2 . 31019 1 87 . 1 . 1 8 8 PRO HA H 1 4.28 0.02 . 1 . . . . A 8 PRO HA . 31019 1 88 . 1 . 1 8 8 PRO HB2 H 1 2.60 0.02 . 2 . . . . A 8 PRO HB2 . 31019 1 89 . 1 . 1 8 8 PRO HB3 H 1 2.00 0.02 . 2 . . . . A 8 PRO HB3 . 31019 1 90 . 1 . 1 8 8 PRO HG2 H 1 1.88 0.02 . 2 . . . . A 8 PRO HG2 . 31019 1 91 . 1 . 1 8 8 PRO HG3 H 1 1.67 0.02 . 2 . . . . A 8 PRO HG3 . 31019 1 92 . 1 . 1 8 8 PRO HD2 H 1 3.51 0.02 . 2 . . . . A 8 PRO HD2 . 31019 1 93 . 1 . 1 8 8 PRO HD3 H 1 3.38 0.02 . 2 . . . . A 8 PRO HD3 . 31019 1 94 . 1 . 1 8 8 PRO C C 13 170.4 0.2 . 1 . . . . A 8 PRO C . 31019 1 95 . 1 . 1 8 8 PRO CA C 13 60.7 0.2 . 1 . . . . A 8 PRO CA . 31019 1 96 . 1 . 1 8 8 PRO CB C 13 31.7 0.2 . 1 . . . . A 8 PRO CB . 31019 1 97 . 1 . 1 8 8 PRO CG C 13 22.0 0.2 . 1 . . . . A 8 PRO CG . 31019 1 98 . 1 . 1 8 8 PRO CD C 13 46.9 0.2 . 1 . . . . A 8 PRO CD . 31019 1 99 . 1 . 1 9 9 DLE H H 1 8.15 0.02 . 1 . . . . A 9 DLE H . 31019 1 100 . 1 . 1 9 9 DLE C C 13 172.5 0.2 . 1 . . . . A 9 DLE C . 31019 1 101 . 1 . 1 9 9 DLE N N 15 123.7 0.2 . 1 . . . . A 9 DLE N . 31019 1 102 . 1 . 1 9 9 DLE CA C 13 50.5 0.2 . 1 . . . . A 9 DLE CA . 31019 1 103 . 1 . 1 9 9 DLE CB C 13 36.9 0.2 . 1 . . . . A 9 DLE CB . 31019 1 104 . 1 . 1 9 9 DLE CD1 C 13 20.9 0.2 . 2 . . . . A 9 DLE CD1 . 31019 1 105 . 1 . 1 9 9 DLE CD2 C 13 22.5 0.2 . 2 . . . . A 9 DLE CD2 . 31019 1 106 . 1 . 1 9 9 DLE CG C 13 26.0 0.2 . 1 . . . . A 9 DLE CG . 31019 1 107 . 1 . 1 9 9 DLE HA H 1 4.92 0.02 . 1 . . . . A 9 DLE HA . 31019 1 108 . 1 . 1 9 9 DLE HB2 H 1 1.93 0.02 . 2 . . . . A 9 DLE HB2 . 31019 1 109 . 1 . 1 9 9 DLE HB3 H 1 1.49 0.02 . 2 . . . . A 9 DLE HB3 . 31019 1 110 . 1 . 1 9 9 DLE HD11 H 1 0.93 0.02 . 2 . . . . A 9 DLE HD11 . 31019 1 111 . 1 . 1 9 9 DLE HD21 H 1 0.82 0.02 . 2 . . . . A 9 DLE HD21 . 31019 1 112 . 1 . 1 9 9 DLE HG H 1 1.38 0.02 . 1 . . . . A 9 DLE HG . 31019 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 31019 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 7.694 1.397 1 U 2.710000E+07 0.000000E+00 e 0 0 0 2 7.690 4.481 1 U 8.490000E+06 0.000000E+00 e 0 0 0 3 8.417 4.830 1 U 3.940000E+06 0.000000E+00 e 0 0 0 4 8.417 2.847 1 U 7.100000E+06 0.000000E+00 e 0 0 0 5 7.694 3.150 1 U 1.720000E+07 0.000000E+00 e 0 0 0 6 3.152 4.579 1 U 1.120000E+08 0.000000E+00 e 0 0 0 7 2.850 4.576 1 U 1.260000E+08 0.000000E+00 e 0 0 0 8 3.152 1.505 1 U 7.590000E+07 0.000000E+00 e 0 0 0 9 2.850 1.296 1 U 8.200000E+07 0.000000E+00 e 0 0 0 10 4.578 1.509 1 U 2.380000E+07 0.000000E+00 e 0 0 0 11 4.578 0.821 1 U 7.310000E+06 0.000000E+00 e 0 0 0 12 4.465 1.403 1 U 1.940000E+07 0.000000E+00 e 0 0 0 13 4.832 1.320 1 U 4.610000E+07 0.000000E+00 e 0 0 0 14 4.827 8.419 1 U 8.850000E+06 0.000000E+00 e 0 0 0 15 4.827 6.712 1 U 1.000000E+07 0.000000E+00 e 0 0 0 16 4.467 6.900 1 U 4.340000E+06 0.000000E+00 e 0 0 0 17 6.714 8.418 1 U 2.520000E+07 0.000000E+00 e 0 0 0 18 6.902 7.693 1 U 2.690000E+07 0.000000E+00 e 0 0 0 19 6.714 4.155 1 U 1.580000E+07 0.000000E+00 e 0 0 0 20 6.898 4.167 1 U 7.950000E+06 0.000000E+00 e 0 0 0 21 6.902 2.174 1 U 2.120000E+07 0.000000E+00 e 0 0 0 22 6.714 2.044 1 U 3.160000E+07 0.000000E+00 e 0 0 0 23 6.714 0.976 1 U 5.060000E+06 0.000000E+00 e 0 0 0 24 6.714 1.061 1 U 3.720000E+07 0.000000E+00 e 0 0 0 25 6.902 0.900 1 U 2.490000E+06 0.000000E+00 e 0 0 0 26 6.903 1.003 1 U 2.140000E+07 0.000000E+00 e 0 0 0 27 3.110 5.539 1 U 1.020000E+07 0.000000E+00 e 0 0 0 28 3.123 5.360 1 U 6.290000E+06 0.000000E+00 e 0 0 0 29 5.358 3.123 1 U 4.520000E+06 0.000000E+00 e 0 0 0 30 5.546 3.106 1 U 4.600000E+06 0.000000E+00 e 0 0 0 31 5.541 0.918 1 U 3.650000E+07 0.000000E+00 e 0 0 0 32 5.541 0.978 1 U 4.940000E+06 0.000000E+00 e 0 0 0 33 5.537 1.431 1 U 5.670000E+06 0.000000E+00 e 0 0 0 34 5.544 1.647 1 U 6.860000E+06 0.000000E+00 e 0 0 0 35 5.538 2.046 1 U 3.000000E+07 0.000000E+00 e 0 0 0 36 5.351 1.865 1 U 1.830000E+07 0.000000E+00 e 0 0 0 37 5.355 1.638 1 U 3.220000E+06 0.000000E+00 e 0 0 0 38 5.351 1.376 1 U 5.620000E+06 0.000000E+00 e 0 0 0 39 5.356 0.944 1 U 3.910000E+06 0.000000E+00 e 0 0 0 40 5.352 0.831 1 U 4.470000E+07 0.000000E+00 e 0 0 0 41 7.464 5.539 1 U 1.080000E+07 0.000000E+00 e 0 0 0 42 6.927 5.353 1 U 1.060000E+07 0.000000E+00 e 0 0 0 43 8.416 5.379 1 U 1.280000E+07 0.000000E+00 e 0 0 0 44 7.468 4.342 1 U 1.390000E+07 0.000000E+00 e 0 0 0 45 6.930 4.576 1 U 1.010000E+07 0.000000E+00 e 0 0 0 46 7.465 3.108 1 U 2.090000E+07 0.000000E+00 e 0 0 0 47 6.927 3.124 1 U 1.720000E+07 0.000000E+00 e 0 0 0 48 7.467 0.991 1 U 3.220000E+06 0.000000E+00 e 0 0 0 49 7.466 0.923 1 U 2.800000E+06 0.000000E+00 e 0 0 0 50 7.464 1.321 1 U 6.150000E+06 0.000000E+00 e 0 0 0 51 7.464 1.821 1 U 1.890000E+07 0.000000E+00 e 0 0 0 52 7.465 1.671 1 U 3.460000E+06 0.000000E+00 e 0 0 0 53 7.465 1.965 1 U 2.280000E+07 0.000000E+00 e 0 0 0 54 6.928 0.814 1 U 3.720000E+06 0.000000E+00 e 0 0 0 55 6.903 1.003 1 U 2.140000E+07 0.000000E+00 e 0 0 0 56 6.924 1.509 1 U 2.160000E+06 0.000000E+00 e 0 0 0 57 6.925 1.711 1 U 5.930000E+06 0.000000E+00 e 0 0 0 58 6.925 1.862 1 U 1.690000E+07 0.000000E+00 e 0 0 0 59 6.926 0.985 1 U 3.050000E+06 0.000000E+00 e 0 0 0 60 7.465 4.154 1 U 4.100000E+06 0.000000E+00 e 0 0 0 61 7.464 7.198 1 U 1.700000E+07 0.000000E+00 e 0 0 0 62 7.200 7.463 1 U 1.230000E+07 0.000000E+00 e 0 0 0 63 7.204 4.740 1 U 6.020000E+06 0.000000E+00 e 0 0 0 64 7.202 4.344 1 U 2.670000E+06 0.000000E+00 e 0 0 0 65 7.200 1.969 1 U 2.420000E+06 0.000000E+00 e 0 0 0 66 7.201 1.321 1 U 4.770000E+06 0.000000E+00 e 0 0 0 67 7.200 1.514 1 U 2.430000E+06 0.000000E+00 e 0 0 0 68 7.201 1.607 1 U 6.320000E+06 0.000000E+00 e 0 0 0 69 7.693 4.576 1 U 2.270000E+06 0.000000E+00 e 0 0 0 70 8.419 4.576 1 U 1.700000E+06 0.000000E+00 e 0 0 0 71 8.155 4.929 1 U 2.220000E+06 0.000000E+00 e 0 0 0 72 3.388 4.741 1 U 1.680000E+07 0.000000E+00 e 0 0 0 73 3.504 4.742 1 U 3.960000E+07 0.000000E+00 e 0 0 0 74 3.403 4.273 1 U 7.670000E+05 0.000000E+00 e 0 0 0 75 3.502 4.274 1 U 2.080000E+06 0.000000E+00 e 0 0 0 76 3.810 4.577 1 U 2.970000E+06 0.000000E+00 e 0 0 0 77 3.739 4.575 1 U 3.540000E+06 0.000000E+00 e 0 0 0 78 3.616 4.577 1 U 1.830000E+06 0.000000E+00 e 0 0 0 79 3.743 4.718 1 U 4.770000E+07 0.000000E+00 e 0 0 0 80 3.619 4.719 1 U 1.260000E+07 0.000000E+00 e 0 0 0 81 3.811 4.924 1 U 1.220000E+07 0.000000E+00 e 0 0 0 82 3.399 8.158 1 U 4.210000E+06 0.000000E+00 e 0 0 0 83 3.809 0.925 1 U 6.440000E+06 0.000000E+00 e 0 0 0 84 3.760 0.927 1 U 5.500000E+06 0.000000E+00 e 0 0 0 85 8.158 0.829 1 U 2.150000E+06 0.000000E+00 e 0 0 0 86 8.153 0.925 1 U 1.180000E+06 0.000000E+00 e 0 0 0 87 8.154 1.392 1 U 2.170000E+07 0.000000E+00 e 0 0 0 88 8.156 1.931 1 U 2.090000E+07 0.000000E+00 e 0 0 0 89 8.152 3.403 1 U 4.630000E+06 0.000000E+00 e 0 0 0 90 8.154 4.107 1 U 2.440000E+07 0.000000E+00 e 0 0 0 91 8.154 4.289 1 U 4.200000E+06 0.000000E+00 e 0 0 0 92 4.287 8.157 1 U 5.560000E+06 0.000000E+00 e 0 0 0 93 4.103 8.158 1 U 1.920000E+07 0.000000E+00 e 0 0 0 94 4.287 3.501 1 U 2.740000E+06 0.000000E+00 e 0 0 0 95 4.287 3.403 1 U 1.640000E+06 0.000000E+00 e 0 0 0 96 4.284 2.591 1 U 1.460000E+07 0.000000E+00 e 0 0 0 97 5.825 4.108 1 U 1.470000E+07 0.000000E+00 e 0 0 0 98 5.824 4.577 1 U 4.750000E+07 0.000000E+00 e 0 0 0 99 4.578 5.820 1 U 3.440000E+07 0.000000E+00 e 0 0 0 100 4.720 3.740 1 U 4.240000E+07 0.000000E+00 e 0 0 0 101 4.720 3.616 1 U 1.660000E+07 0.000000E+00 e 0 0 0 102 8.048 4.732 1 U 2.560000E+07 0.000000E+00 e 0 0 0 103 8.042 1.726 1 U 4.080000E+06 0.000000E+00 e 0 0 0 104 8.041 1.646 1 U 1.570000E+07 0.000000E+00 e 0 0 0 105 8.044 1.513 1 U 1.580000E+06 0.000000E+00 e 0 0 0 106 8.039 0.993 1 U 2.340000E+06 0.000000E+00 e 0 0 0 107 2.590 2.007 1 U 1.150000E+08 0.000000E+00 e 0 0 0 108 4.107 4.294 1 U 4.350000E+07 0.000000E+00 e 0 0 0 109 4.286 4.108 1 U 6.640000E+07 0.000000E+00 e 0 0 0 110 4.745 3.384 1 U 1.680000E+07 0.000000E+00 e 0 0 0 111 4.743 3.501 1 U 5.420000E+07 0.000000E+00 e 0 0 0 112 3.809 2.019 1 U 1.470000E+07 0.000000E+00 e 0 0 0 113 3.742 2.019 1 U 2.080000E+07 0.000000E+00 e 0 0 0 114 3.810 2.254 1 U 9.080000E+06 0.000000E+00 e 0 0 0 115 3.759 2.250 1 U 1.580000E+07 0.000000E+00 e 0 0 0 116 3.767 2.094 1 U 4.760000E+06 0.000000E+00 e 0 0 0 117 3.810 2.079 1 U 4.330000E+06 0.000000E+00 e 0 0 0 118 3.768 2.012 1 U 3.270000E+06 0.000000E+00 e 0 0 0 119 3.507 1.663 1 U 2.940000E+06 0.000000E+00 e 0 0 0 120 3.400 1.667 1 U 1.420000E+07 0.000000E+00 e 0 0 0 121 3.403 1.882 1 U 9.690000E+06 0.000000E+00 e 0 0 0 122 3.510 1.882 1 U 2.050000E+07 0.000000E+00 e 0 0 0 123 3.502 1.811 1 U 6.980000E+06 0.000000E+00 e 0 0 0 124 3.507 2.000 1 U 3.390000E+07 0.000000E+00 e 0 0 0 125 3.513 2.073 1 U 6.700000E+06 0.000000E+00 e 0 0 0 126 3.391 2.094 1 U 2.650000E+07 0.000000E+00 e 0 0 0 127 3.396 2.000 1 U 6.120000E+06 0.000000E+00 e 0 0 0 128 3.386 2.450 1 U 2.320000E+06 0.000000E+00 e 0 0 0 129 3.505 2.448 1 U 1.230000E+06 0.000000E+00 e 0 0 0 130 3.511 3.385 1 U 2.010000E+08 0.000000E+00 e 0 0 0 131 3.385 3.505 1 U 1.740000E+08 0.000000E+00 e 0 0 0 132 3.612 3.735 1 U 1.040000E+08 0.000000E+00 e 0 0 0 133 3.744 3.616 1 U 1.150000E+08 0.000000E+00 e 0 0 0 134 5.824 1.273 1 U 3.580000E+06 0.000000E+00 e 0 0 0 135 5.824 1.691 1 U 2.760000E+07 0.000000E+00 e 0 0 0 136 5.824 1.772 1 U 2.370000E+07 0.000000E+00 e 0 0 0 137 5.824 0.854 1 U 3.560000E+06 0.000000E+00 e 0 0 0 138 5.825 0.973 1 U 5.340000E+06 0.000000E+00 e 0 0 0 139 8.154 1.665 1 U 2.780000E+06 0.000000E+00 e 0 0 0 140 7.696 0.995 1 U 1.000000E+06 0.000000E+00 e 0 0 0 141 8.415 1.321 1 U 1.890000E+07 0.000000E+00 e 0 0 0 142 4.469 7.693 1 U 9.660000E+06 0.000000E+00 e 0 0 0 143 1.396 4.480 1 U 4.270000E+07 0.000000E+00 e 0 0 0 144 1.320 4.836 1 U 3.670000E+07 0.000000E+00 e 0 0 0 145 1.383 4.108 1 U 1.360000E+07 0.000000E+00 e 0 0 0 146 1.325 8.418 1 U 2.320000E+07 0.000000E+00 e 0 0 0 147 1.400 7.694 1 U 3.750000E+07 0.000000E+00 e 0 0 0 148 1.285 2.845 1 U 4.740000E+07 0.000000E+00 e 0 0 0 149 1.268 4.107 1 U 1.770000E+07 0.000000E+00 e 0 0 0 150 1.286 5.380 1 U 2.510000E+07 0.000000E+00 e 0 0 0 151 1.510 4.576 1 U 1.320000E+07 0.000000E+00 e 0 0 0 152 4.582 3.150 1 U 7.670000E+07 0.000000E+00 e 0 0 0 153 5.384 2.846 1 U 6.190000E+06 0.000000E+00 e 0 0 0 154 8.416 6.711 1 U 1.800000E+07 0.000000E+00 e 0 0 0 155 8.420 1.621 1 U 1.050000E+06 0.000000E+00 e 0 0 0 156 8.420 0.819 1 U 5.150000E+05 0.000000E+00 e 0 0 0 157 5.393 1.276 1 U 4.350000E+07 0.000000E+00 e 0 0 0 158 4.576 2.847 1 U 7.350000E+07 0.000000E+00 e 0 0 0 159 5.540 7.460 1 U 9.480000E+06 0.000000E+00 e 0 0 0 160 5.539 7.194 1 U 2.040000E+06 0.000000E+00 e 0 0 0 161 5.824 1.510 1 U 1.800000E+07 0.000000E+00 e 0 0 0 162 5.032 1.005 1 U 8.600000E+06 0.000000E+00 e 0 0 0 163 4.921 3.806 1 U 4.570000E+07 0.000000E+00 e 0 0 0 164 4.921 3.762 1 U 1.100000E+07 0.000000E+00 e 0 0 0 165 4.578 3.803 1 U 3.560000E+06 0.000000E+00 e 0 0 0 166 4.578 3.623 1 U 3.880000E+06 0.000000E+00 e 0 0 0 167 3.807 1.487 1 U 7.200000E+06 0.000000E+00 e 0 0 0 168 3.759 1.486 1 U 2.640000E+07 0.000000E+00 e 0 0 0 169 3.617 1.508 1 U 3.500000E+07 0.000000E+00 e 0 0 0 170 3.741 1.772 1 U 1.380000E+06 0.000000E+00 e 0 0 0 171 3.616 1.790 1 U 7.590000E+06 0.000000E+00 e 0 0 0 172 3.620 2.011 1 U 4.120000E+06 0.000000E+00 e 0 0 0 173 3.618 2.166 1 U 2.040000E+07 0.000000E+00 e 0 0 0 174 3.618 2.227 1 U 2.040000E+06 0.000000E+00 e 0 0 0 175 3.739 0.995 1 U 5.550000E+06 0.000000E+00 e 0 0 0 176 3.618 0.993 1 U 8.300000E+06 0.000000E+00 e 0 0 0 177 3.507 0.999 1 U 3.540000E+06 0.000000E+00 e 0 0 0 178 3.386 1.007 1 U 8.330000E+06 0.000000E+00 e 0 0 0 179 3.387 1.140 1 U 2.940000E+07 0.000000E+00 e 0 0 0 180 3.502 1.138 1 U 3.540000E+06 0.000000E+00 e 0 0 0 181 3.400 1.398 1 U 1.650000E+07 0.000000E+00 e 0 0 0 182 3.501 1.391 1 U 1.990000E+06 0.000000E+00 e 0 0 0 183 3.389 0.822 1 U 1.780000E+06 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2.089 2.467 1 U 1.160000E+07 0.000000E+00 e 0 0 0 203 2.005 2.468 1 U 8.770000E+06 0.000000E+00 e 0 0 0 204 1.804 2.451 1 U 7.650000E+07 0.000000E+00 e 0 0 0 205 1.782 2.237 1 U 6.540000E+07 0.000000E+00 e 0 0 0 206 2.448 4.744 1 U 7.540000E+06 0.000000E+00 e 0 0 0 207 2.094 4.755 1 U 1.090000E+06 0.000000E+00 e 0 0 0 208 2.006 4.740 1 U 2.560000E+06 0.000000E+00 e 0 0 0 209 1.790 4.750 1 U 9.750000E+06 0.000000E+00 e 0 0 0 210 4.744 7.202 1 U 7.970000E+06 0.000000E+00 e 0 0 0 211 4.748 2.452 1 U 1.140000E+07 0.000000E+00 e 0 0 0 212 4.750 2.093 1 U 3.260000E+06 0.000000E+00 e 0 0 0 213 4.749 2.000 1 U 4.830000E+06 0.000000E+00 e 0 0 0 214 4.733 1.741 1 U 7.000000E+06 0.000000E+00 e 0 0 0 215 4.723 1.509 1 U 2.290000E+07 0.000000E+00 e 0 0 0 216 4.744 1.139 1 U 1.640000E+07 0.000000E+00 e 0 0 0 217 4.725 0.997 1 U 3.840000E+07 0.000000E+00 e 0 0 0 218 4.741 0.810 1 U 2.400000E+06 0.000000E+00 e 0 0 0 219 7.692 1.504 1 U 2.930000E+06 0.000000E+00 e 0 0 0 220 6.902 1.395 1 U 4.710000E+06 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0.000000E+00 e 0 0 0 480 2.180 2.000 1 U 8.000000E+07 0.000000E+00 e 0 0 0 481 8.039 1.155 1 U 1.040000E+06 0.000000E+00 e 0 0 0 482 7.697 1.941 1 U 8.290000E+05 0.000000E+00 e 0 0 0 483 7.203 1.678 1 U 1.170000E+06 0.000000E+00 e 0 0 0 484 8.039 0.952 1 U 8.340000E+05 0.000000E+00 e 0 0 0 485 8.150 7.692 1 U 2.100000E+06 0.000000E+00 e 0 0 0 486 7.688 8.161 1 U 1.470000E+06 0.000000E+00 e 0 0 0 487 5.826 8.160 1 U 1.120000E+06 0.000000E+00 e 0 0 0 488 6.927 8.157 1 U 3.550000E+05 0.000000E+00 e 0 0 0 489 4.159 8.422 1 U 1.440000E+06 0.000000E+00 e 0 0 0 490 1.326 7.459 1 U 5.790000E+06 0.000000E+00 e 0 0 0 491 1.401 3.478 1 U 2.100000E+06 0.000000E+00 e 0 0 0 492 1.785 2.844 1 U 9.570000E+06 0.000000E+00 e 0 0 0 493 3.617 1.632 1 U 1.340000E+06 0.000000E+00 e 0 0 0 494 3.755 1.371 1 U 1.290000E+06 0.000000E+00 e 0 0 0 495 4.155 3.189 1 U 4.400000E+06 0.000000E+00 e 0 0 0 496 3.178 4.156 1 U 2.700000E+06 0.000000E+00 e 0 0 0 497 8.425 7.202 1 U 5.470000E+05 0.000000E+00 e 0 0 0 498 7.463 8.418 1 U 1.160000E+06 0.000000E+00 e 0 0 0 499 8.044 5.545 1 U 4.170000E+05 0.000000E+00 e 0 0 0 500 5.537 4.133 1 U 1.100000E+06 0.000000E+00 e 0 0 0 501 4.142 5.548 1 U 3.180000E+05 0.000000E+00 e 0 0 0 502 4.576 8.419 1 U 1.930000E+06 0.000000E+00 e 0 0 0 503 4.574 7.020 1 U 1.600000E+06 0.000000E+00 e 0 0 0 504 1.646 0.956 1 U 4.870000E+07 0.000000E+00 e 0 0 0 505 1.689 0.985 1 U 4.110000E+07 0.000000E+00 e 0 0 0 506 1.714 0.969 1 U 6.270000E+07 0.000000E+00 e 0 0 0 507 1.965 6.709 1 U 7.930000E+05 0.000000E+00 e 0 0 0 508 1.323 0.817 1 U 2.030000E+07 0.000000E+00 e 0 0 0 509 2.849 1.788 1 U 2.020000E+07 0.000000E+00 e 0 0 0 510 2.234 2.845 1 U 1.180000E+07 0.000000E+00 e 0 0 0 511 2.850 2.235 1 U 3.290000E+07 0.000000E+00 e 0 0 0 512 2.849 1.336 1 U 1.480000E+07 0.000000E+00 e 0 0 0 513 2.851 0.818 1 U 2.270000E+07 0.000000E+00 e 0 0 0 514 0.814 2.854 1 U 1.490000E+07 0.000000E+00 e 0 0 0 515 0.914 3.109 1 U 8.840000E+06 0.000000E+00 e 0 0 0 516 0.903 3.124 1 U 2.330000E+07 0.000000E+00 e 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 9615.4 Hz . . . 5 . . 31019 1 2 . . H 1 H . . 9597 Hz . . . 5 . . 31019 1 stop_ save_