data_30997 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30997 _Entry.Title ; Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in d6-DMSO with cis/trans switching ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-14 _Entry.Accession_date 2022-03-14 _Entry.Last_release_date 2022-04-18 _Entry.Original_release_date 2022-04-18 _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. . . 30997 2 R. Tejero R. . . . 30997 3 G. Monteltione G. T. . . 30997 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30997 cis/trans . 30997 'cyclic peptide' . 30997 'de novo design' . 30997 'membrane permeability' . 30997 'non natural amino acids' . 30997 'switch peptides' . 30997 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30997 spectral_peak_list 1 30997 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 30997 '15N chemical shifts' 5 30997 '1H chemical shifts' 63 30997 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 2022-03-14 update BMRB 'update entry citation' 30997 1 . . 2022-09-08 2022-03-14 original author 'original release' 30997 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7UBC 'BMRB Entry Tracking System' 30997 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30997 _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. . . . 30997 1 2 J. O'Connor J. . . . 30997 1 3 S. Rettie S. . . . 30997 1 4 Y. Huang Y. H. . . 30997 1 5 T. Ramelot T. A. . . 30997 1 6 V. Mulligan V. K. . . 30997 1 7 G. Alpkilic G. G. . . 30997 1 8 J. Palmer J. . . . 30997 1 9 A. Bera A. K. . . 30997 1 10 M. Bick M. . . . 30997 1 11 M. 'Di Piazza' M. . . . 30997 1 12 X. Li X. . . . 30997 1 13 P. Hosseinzadeh P. . . . 30997 1 14 T. Craven T. W. . . 30997 1 15 R. Tejero R. . . . 30997 1 16 A. Lauko A. . . . 30997 1 17 R. Choi R. . . . 30997 1 18 C. Glynn C. . . . 30997 1 19 L. Dong L. L. . . 30997 1 20 R. Griffin R. . . . 30997 1 21 W. 'van Voorhis' W. . . . 30997 1 22 J. Rodriguez J. . . . 30997 1 23 L. Stewart L. . . . 30997 1 24 G. Montelione G. T. . . 30997 1 25 D. Craik D. . . . 30997 1 26 D. Baker D. . . . 30997 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30997 _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 . . . . . . 30997 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30997 _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 . 30997 1 2 . MAA . 30997 1 3 . ALA . 30997 1 4 . DVA . 30997 1 5 . MLE . 30997 1 6 . LEU . 30997 1 7 . LEU . 30997 1 8 . PRO . 30997 1 9 . DLE . 30997 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 30997 1 . MAA 2 2 30997 1 . ALA 3 3 30997 1 . DVA 4 4 30997 1 . MLE 5 5 30997 1 . LEU 6 6 30997 1 . LEU 7 7 30997 1 . PRO 8 8 30997 1 . DLE 9 9 30997 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 30997 _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' . . . . . . . . . . . . . . . . . . . . 30997 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 30997 _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' . . . . . . . . . . . . . . . . 30997 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 30997 _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 30997 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30997 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30997 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 30997 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 30997 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 30997 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 30997 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 30997 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 30997 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 . 30997 DLE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 30997 DLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 30997 DLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 30997 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 30997 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 30997 DLE C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 30997 DLE O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 30997 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 30997 DLE H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 30997 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 30997 DLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 30997 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 30997 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 30997 DLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 30997 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 30997 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 30997 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 30997 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 30997 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 30997 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 30997 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 30997 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 . 30997 DLE 2 . SING N H N N 2 . 30997 DLE 3 . SING N H2 N N 3 . 30997 DLE 4 . SING CA CB N N 4 . 30997 DLE 5 . SING CA C N N 5 . 30997 DLE 6 . SING CA HA N N 6 . 30997 DLE 7 . SING CB CG N N 7 . 30997 DLE 8 . SING CB HB2 N N 8 . 30997 DLE 9 . SING CB HB3 N N 9 . 30997 DLE 10 . SING CG CD1 N N 10 . 30997 DLE 11 . SING CG CD2 N N 11 . 30997 DLE 12 . SING CG HG N N 12 . 30997 DLE 13 . SING CD1 HD11 N N 13 . 30997 DLE 14 . SING CD1 HD12 N N 14 . 30997 DLE 15 . SING CD1 HD13 N N 15 . 30997 DLE 16 . SING CD2 HD21 N N 16 . 30997 DLE 17 . SING CD2 HD22 N N 17 . 30997 DLE 18 . SING CD2 HD23 N N 18 . 30997 DLE 19 . DOUB C O N N 19 . 30997 DLE 20 . SING C OXT N N 20 . 30997 DLE 21 . SING OXT HXT N N 21 . 30997 DLE stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30997 _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 30997 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30997 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 30997 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30997 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30997 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30997 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30997 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 30997 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30997 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 . 30997 DPR CA CA CA CA . C . . R 0 . . . 1 N N . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30997 DPR CB CB CB CB . C . . N 0 . . . 1 N N . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30997 DPR CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30997 DPR CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30997 DPR C C C C . C . . N 0 . . . 1 N N . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30997 DPR O O O O . O . . N 0 . . . 1 N N . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30997 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.393 -0.753 0.180 8 . 30997 DPR H H H HT1 . H . . N 0 . . . 1 N Y . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30997 DPR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30997 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30997 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30997 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30997 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30997 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30997 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30997 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30997 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 . 30997 DPR 2 . SING N CD N N 2 . 30997 DPR 3 . SING N H N N 3 . 30997 DPR 4 . SING CA CB N N 4 . 30997 DPR 5 . SING CA C N N 5 . 30997 DPR 6 . SING CA HA N N 6 . 30997 DPR 7 . SING CB CG N N 7 . 30997 DPR 8 . SING CB HB2 N N 8 . 30997 DPR 9 . SING CB HB3 N N 9 . 30997 DPR 10 . SING CG CD N N 10 . 30997 DPR 11 . SING CG HG2 N N 11 . 30997 DPR 12 . SING CG HG3 N N 12 . 30997 DPR 13 . SING CD HD2 N N 13 . 30997 DPR 14 . SING CD HD3 N N 14 . 30997 DPR 15 . DOUB C O N N 15 . 30997 DPR 16 . SING C OXT N N 16 . 30997 DPR 17 . SING OXT HXT N N 17 . 30997 DPR stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 30997 _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 30997 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30997 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30997 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 30997 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 30997 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 30997 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 30997 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 30997 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 30997 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 . 30997 DVA CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 30997 DVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 30997 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 30997 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 30997 DVA C C C C . C . . N 0 . . . 1 N N . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 30997 DVA O O O O . O . . N 0 . . . 1 N N . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 30997 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 30997 DVA H H H 1HN . H . . N 0 . . . 1 N N . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 30997 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 30997 DVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 30997 DVA HB HB HB HB . H . . N 0 . . . 1 N N . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 30997 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 N N . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 30997 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 N N . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 30997 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 N N . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 30997 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 30997 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 30997 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 30997 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 30997 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 . 30997 DVA 2 . SING N H N N 2 . 30997 DVA 3 . SING N H2 N N 3 . 30997 DVA 4 . SING CA CB N N 4 . 30997 DVA 5 . SING CA C N N 5 . 30997 DVA 6 . SING CA HA N N 6 . 30997 DVA 7 . SING CB CG1 N N 7 . 30997 DVA 8 . SING CB CG2 N N 8 . 30997 DVA 9 . SING CB HB N N 9 . 30997 DVA 10 . SING CG1 HG11 N N 10 . 30997 DVA 11 . SING CG1 HG12 N N 11 . 30997 DVA 12 . SING CG1 HG13 N N 12 . 30997 DVA 13 . SING CG2 HG21 N N 13 . 30997 DVA 14 . SING CG2 HG22 N N 14 . 30997 DVA 15 . SING CG2 HG23 N N 15 . 30997 DVA 16 . DOUB C O N N 16 . 30997 DVA 17 . SING C OXT N N 17 . 30997 DVA 18 . SING OXT HXT N N 18 . 30997 DVA stop_ save_ save_chem_comp_MAA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAA _Chem_comp.Entry_ID 30997 _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 30997 MAA CN[C@@H](C)C(O)=O SMILES_CANONICAL CACTVS 3.370 30997 MAA CN[CH](C)C(O)=O SMILES CACTVS 3.370 30997 MAA C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30997 MAA GDFAOVXKHJXLEI-VKHMYHEASA-N InChIKey InChI 1.03 30997 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 30997 MAA O=C(O)C(NC)C SMILES ACDLabs 12.01 30997 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 30997 MAA N-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 30997 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 . 30997 MAA CM CM CM CM . C . . N 0 . . . 1 N N . . . . -2.898 . 13.046 . 13.172 . -2.604 -0.347 -0.419 2 . 30997 MAA CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.203 . 15.328 . 12.404 . -0.293 0.359 -0.258 3 . 30997 MAA CB CB CB CB . C . . N 0 . . . 1 N N . . . . -2.911 . 15.670 . 11.074 . -0.383 1.671 0.524 4 . 30997 MAA C C C C . C . . N 0 . . . 1 N N . . . . -1.700 . 16.595 . 13.077 . 1.076 -0.243 -0.074 5 . 30997 MAA O O O O . O . . N 0 . . . 1 N N . . . . -1.691 . 17.690 . 12.565 . 1.192 -1.339 0.421 6 . 30997 MAA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.117 . 16.320 . 14.292 . 2.166 0.440 -0.458 7 . 30997 MAA H H H HN . H . . N 0 . . . 1 N Y . . . . -4.001 . 14.700 . 13.010 . -1.399 -0.516 1.242 8 . 30997 MAA HM1 HM1 HM1 HM1 . H . . N 0 . . . 1 N N . . . . -3.598 . 12.559 . 13.867 . -2.938 0.671 -0.218 9 . 30997 MAA HM2 HM2 HM2 HM2 . H . . N 0 . . . 1 N N . . . . -3.112 . 12.715 . 12.145 . -2.494 -0.487 -1.495 10 . 30997 MAA HM3 HM3 HM3 HM3 . H . . N 0 . . . 1 N N . . . . -1.867 . 12.772 . 13.439 . -3.339 -1.054 -0.033 11 . 30997 MAA HA HA HA HA . H . . N 0 . . . 1 N N . . . . -1.313 . 14.716 . 12.196 . -0.465 0.555 -1.316 12 . 30997 MAA HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 N N . . . . -2.249 . 16.294 . 10.455 . -0.212 1.476 1.583 13 . 30997 MAA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . -3.148 . 14.741 . 10.535 . 0.371 2.366 0.156 14 . 30997 MAA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . -3.841 . 16.219 . 11.284 . -1.374 2.107 0.391 15 . 30997 MAA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.723 . 17.111 . 14.641 . 3.023 0.013 -0.320 16 . 30997 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 . 30997 MAA 2 . SING N CA N N 2 . 30997 MAA 3 . SING N H N N 3 . 30997 MAA 4 . SING CM HM1 N N 4 . 30997 MAA 5 . SING CM HM2 N N 5 . 30997 MAA 6 . SING CM HM3 N N 6 . 30997 MAA 7 . SING CA CB N N 7 . 30997 MAA 8 . SING CA C N N 8 . 30997 MAA 9 . SING CA HA N N 9 . 30997 MAA 10 . SING CB HB1 N N 10 . 30997 MAA 11 . SING CB HB2 N N 11 . 30997 MAA 12 . SING CB HB3 N N 12 . 30997 MAA 13 . DOUB C O N N 13 . 30997 MAA 14 . SING C OXT N N 14 . 30997 MAA 15 . SING OXT HXT N N 15 . 30997 MAA stop_ save_ save_chem_comp_MLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLE _Chem_comp.Entry_ID 30997 _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 30997 MLE CC(C)C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30997 MLE CN[C@@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 30997 MLE CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 30997 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 30997 MLE O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 30997 MLE XJODGRWDFZVTKW-LURJTMIESA-N InChIKey InChI 1.03 30997 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 30997 MLE N-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 30997 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 . 30997 MLE CN CN CN CN . C . . N 0 . . . 1 N N . . . . 50.979 . 48.816 . 16.164 . -1.155 -2.413 0.354 2 . 30997 MLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 52.977 . 47.516 . 17.110 . -0.394 -0.122 0.163 3 . 30997 MLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 52.370 . 46.213 . 16.570 . 0.777 0.659 -0.436 4 . 30997 MLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 51.273 . 45.532 . 17.410 . 2.086 -0.071 -0.132 5 . 30997 MLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 50.705 . 44.360 . 16.658 . 3.241 0.631 -0.850 6 . 30997 MLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 51.839 . 45.133 . 18.760 . 2.340 -0.058 1.376 7 . 30997 MLE C C C C . C . . N 0 . . . 1 N N . . . . 54.055 . 48.096 . 16.204 . -1.667 0.665 -0.014 8 . 30997 MLE O O O O . O . . N 0 . . . 1 N N . . . . 53.968 . 49.218 . 15.705 . -2.364 0.475 -0.982 9 . 30997 MLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 55.144 . 47.362 . 15.998 . -2.025 1.577 0.903 10 . 30997 MLE H H H HN . H . . N 0 . . . 1 N Y . . . . 52.262 . 49.288 . 17.662 . 0.378 -1.742 -0.845 11 . 30997 MLE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 50.198 . 49.510 . 16.508 . -0.510 -2.609 1.211 12 . 30997 MLE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 51.586 . 49.303 . 15.386 . -2.115 -2.032 0.701 13 . 30997 MLE HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 50.509 . 47.912 . 15.750 . -1.311 -3.337 -0.203 14 . 30997 MLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 53.509 . 47.325 . 18.054 . -0.214 -0.287 1.226 15 . 30997 MLE HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 51.922 . 46.451 . 15.594 . 0.647 0.737 -1.516 16 . 30997 MLE HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 53.195 . 45.491 . 16.479 . 0.808 1.658 -0.001 17 . 30997 MLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 50.446 . 46.234 . 17.592 . 2.017 -1.102 -0.480 18 . 30997 MLE HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 N N . . . . 49.923 . 43.879 . 17.264 . 4.160 0.065 -0.700 19 . 30997 MLE HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 N N . . . . 50.271 . 44.709 . 15.709 . 3.022 0.694 -1.916 20 . 30997 MLE HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 N N . . . . 51.506 . 43.635 . 16.451 . 3.363 1.636 -0.444 21 . 30997 MLE HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 N N . . . . 51.054 . 44.647 . 19.358 . 1.518 -0.558 1.888 22 . 30997 MLE HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 N N . . . . 52.675 . 44.433 . 18.615 . 3.273 -0.578 1.593 23 . 30997 MLE HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 N N . . . . 52.198 . 46.030 . 19.286 . 2.410 0.973 1.724 24 . 30997 MLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 55.752 . 47.844 . 15.450 . -2.850 2.057 0.746 25 . 30997 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 . 30997 MLE 2 . SING N CA N N 2 . 30997 MLE 3 . SING N H N N 3 . 30997 MLE 4 . SING CN HN1 N N 4 . 30997 MLE 5 . SING CN HN2 N N 5 . 30997 MLE 6 . SING CN HN3 N N 6 . 30997 MLE 7 . SING CA CB N N 7 . 30997 MLE 8 . SING CA C N N 8 . 30997 MLE 9 . SING CA HA N N 9 . 30997 MLE 10 . SING CB CG N N 10 . 30997 MLE 11 . SING CB HB2 N N 11 . 30997 MLE 12 . SING CB HB3 N N 12 . 30997 MLE 13 . SING CG CD1 N N 13 . 30997 MLE 14 . SING CG CD2 N N 14 . 30997 MLE 15 . SING CG HG N N 15 . 30997 MLE 16 . SING CD1 HD11 N N 16 . 30997 MLE 17 . SING CD1 HD12 N N 17 . 30997 MLE 18 . SING CD1 HD13 N N 18 . 30997 MLE 19 . SING CD2 HD21 N N 19 . 30997 MLE 20 . SING CD2 HD22 N N 20 . 30997 MLE 21 . SING CD2 HD23 N N 21 . 30997 MLE 22 . DOUB C O N N 22 . 30997 MLE 23 . SING C OXT N N 23 . 30997 MLE 24 . SING OXT HXT N N 24 . 30997 MLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30997 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '6 mg/mL peptide, 0.03 % TMS, DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 2 . . . 30997 1 2 TMS 'natural abundance' . . . . . . 0.03 . . % 0.002 . . . 30997 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 30997 _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 pressure 1 0.1 atm 30997 1 temperature 293 1 K 30997 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30997 _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' . . 30997 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30997 1 'structure calculation' . 30997 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30997 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.370 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 30997 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30997 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30997 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version v10.9 _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' . . 30997 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30997 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30997 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version '3.5 and 4.0.9' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin on NMR' . . 30997 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30997 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30997 _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' . . 30997 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30997 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 30997 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CP-TCI - Hudson - RPI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30997 _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 III' . 800 . . . 30997 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 30997 _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 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30997 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30997 1 3 '2D 1H-13C HSQC-ed' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30997 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30997 1 5 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30997 1 6 '2D ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30997 1 7 '2D 1H-15N SOFAST' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30997 1 8 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30997 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 30997 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details TMS 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 0.000 internal indirect 0.251449530 . . . . . 30997 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30997 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30997 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 30997 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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 TMS _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 '2D NOESY' . . . 30997 1 2 '2D 1H-13C HSQC' . . . 30997 1 3 '2D 1H-13C HSQC-ed' . . . 30997 1 4 '2D 1H-1H TOCSY' . . . 30997 1 5 '2D DQF-COSY' . . . 30997 1 6 '2D ROESY' . . . 30997 1 7 '2D 1H-15N SOFAST' . . . 30997 1 8 '1D 1H' . . . 30997 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 CA C 13 56.8 0.2 . . . . . . A 1 DPR CA . 30997 1 2 . 1 . 1 1 1 DPR CB C 13 29.6 0.2 . . . . . . A 1 DPR CB . 30997 1 3 . 1 . 1 1 1 DPR CD C 13 47.5 0.2 . . . . . . A 1 DPR CD . 30997 1 4 . 1 . 1 1 1 DPR CG C 13 25.7 0.2 . . . . . . A 1 DPR CG . 30997 1 5 . 1 . 1 1 1 DPR HA H 1 4.72 0.02 . . . . . . A 1 DPR HA . 30997 1 6 . 1 . 1 1 1 DPR HB2 H 1 2.14 0.02 . . . . . . A 1 DPR HB2 . 30997 1 7 . 1 . 1 1 1 DPR HB3 H 1 1.85 0.02 . . . . . . A 1 DPR HB3 . 30997 1 8 . 1 . 1 1 1 DPR HD2 H 1 3.72 0.02 . . . . . . A 1 DPR HD2 . 30997 1 9 . 1 . 1 1 1 DPR HD3 H 1 3.58 0.02 . . . . . . A 1 DPR HD3 . 30997 1 10 . 1 . 1 1 1 DPR HG2 H 1 1.98 0.02 . . . . . . A 1 DPR HG2 . 30997 1 11 . 1 . 1 1 1 DPR HG3 H 1 2.14 0.02 . . . . . . A 1 DPR HG3 . 30997 1 12 . 1 . 1 2 2 MAA CA C 13 49.9 0.2 . . . . . . A 2 MAA CA . 30997 1 13 . 1 . 1 2 2 MAA CB C 13 14.1 0.2 . . . . . . A 2 MAA CB . 30997 1 14 . 1 . 1 2 2 MAA CM C 13 32.0 0.2 . . . . . . A 2 MAA CM . 30997 1 15 . 1 . 1 2 2 MAA HA H 1 4.81 0.02 . . . . . . A 2 MAA HA . 30997 1 16 . 1 . 1 2 2 MAA HB1 H 1 1.36 0.02 . . . . . . A 2 MAA HB1 . 30997 1 17 . 1 . 1 2 2 MAA HM1 H 1 3.09 0.02 . . . . . . A 2 MAA HM1 . 30997 1 18 . 1 . 1 3 3 ALA H H 1 7.65 0.02 . . . . . . A 3 ALA H . 30997 1 19 . 1 . 1 3 3 ALA HA H 1 4.07 0.02 . . . . . . A 3 ALA HA . 30997 1 20 . 1 . 1 3 3 ALA HB1 H 1 1.27 0.02 . . . . . . A 3 ALA HB1 . 30997 1 21 . 1 . 1 3 3 ALA HB2 H 1 1.27 0.02 . . . . . . A 3 ALA HB2 . 30997 1 22 . 1 . 1 3 3 ALA HB3 H 1 1.27 0.02 . . . . . . A 3 ALA HB3 . 30997 1 23 . 1 . 1 3 3 ALA CA C 13 50.3 0.2 . . . . . . A 3 ALA CA . 30997 1 24 . 1 . 1 3 3 ALA CB C 13 16.8 0.2 . . . . . . A 3 ALA CB . 30997 1 25 . 1 . 1 3 3 ALA N N 15 117.0 0.2 . . . . . . A 3 ALA N . 30997 1 26 . 1 . 1 4 4 DVA H H 1 6.78 0.02 . . . . . . A 4 DVA H . 30997 1 27 . 1 . 1 4 4 DVA N N 15 116.7 0.2 . . . . . . A 4 DVA N . 30997 1 28 . 1 . 1 4 4 DVA CA C 13 55.0 0.2 . . . . . . A 4 DVA CA . 30997 1 29 . 1 . 1 4 4 DVA CB C 13 29.9 0.2 . . . . . . A 4 DVA CB . 30997 1 30 . 1 . 1 4 4 DVA CG1 C 13 19.3 0.2 . . . . . . A 4 DVA CG1 . 30997 1 31 . 1 . 1 4 4 DVA CG2 C 13 18.8 0.2 . . . . . . A 4 DVA CG2 . 30997 1 32 . 1 . 1 4 4 DVA HA H 1 4.20 0.02 . . . . . . A 4 DVA HA . 30997 1 33 . 1 . 1 4 4 DVA HB H 1 1.97 0.02 . . . . . . A 4 DVA HB . 30997 1 34 . 1 . 1 4 4 DVA HG11 H 1 0.88 0.02 . . . . . . A 4 DVA HG11 . 30997 1 35 . 1 . 1 4 4 DVA HG21 H 1 0.81 0.02 . . . . . . A 4 DVA HG21 . 30997 1 36 . 1 . 1 5 5 MLE CA C 13 54.3 0.2 . . . . . . A 5 MLE CA . 30997 1 37 . 1 . 1 5 5 MLE CB C 13 35.7 0.2 . . . . . . A 5 MLE CB . 30997 1 38 . 1 . 1 5 5 MLE CD1 C 13 21.2 0.2 . . . . . . A 5 MLE CD1 . 30997 1 39 . 1 . 1 5 5 MLE CD2 C 13 23.8 0.2 . . . . . . A 5 MLE CD2 . 30997 1 40 . 1 . 1 5 5 MLE CG C 13 24.6 0.2 . . . . . . A 5 MLE CG . 30997 1 41 . 1 . 1 5 5 MLE CN C 13 30.9 0.2 . . . . . . A 5 MLE CN . 30997 1 42 . 1 . 1 5 5 MLE HA H 1 5.16 0.02 . . . . . . A 5 MLE HA . 30997 1 43 . 1 . 1 5 5 MLE HB2 H 1 1.60 0.02 . . . . . . A 5 MLE HB2 . 30997 1 44 . 1 . 1 5 5 MLE HB3 H 1 1.60 0.02 . . . . . . A 5 MLE HB3 . 30997 1 45 . 1 . 1 5 5 MLE HD11 H 1 0.76 0.02 . . . . . . A 5 MLE HD11 . 30997 1 46 . 1 . 1 5 5 MLE HD12 H 1 0.90 0.02 . . . . . . A 5 MLE HD12 . 30997 1 47 . 1 . 1 5 5 MLE HG H 1 1.31 0.02 . . . . . . A 5 MLE HG . 30997 1 48 . 1 . 1 5 5 MLE HN1 H 1 3.01 0.02 . . . . . . A 5 MLE HN1 . 30997 1 49 . 1 . 1 6 6 LEU H H 1 6.41 0.02 . . . . . . A 6 LEU H . 30997 1 50 . 1 . 1 6 6 LEU HA H 1 4.48 0.02 . . . . . . A 6 LEU HA . 30997 1 51 . 1 . 1 6 6 LEU HB2 H 1 1.41 0.02 . . . . . . A 6 LEU HB2 . 30997 1 52 . 1 . 1 6 6 LEU HB3 H 1 1.48 0.02 . . . . . . A 6 LEU HB3 . 30997 1 53 . 1 . 1 6 6 LEU HG H 1 1.60 0.02 . . . . . . A 6 LEU HG . 30997 1 54 . 1 . 1 6 6 LEU HD11 H 1 0.91 0.02 . . . . . . A 6 LEU HD11 . 30997 1 55 . 1 . 1 6 6 LEU HD12 H 1 0.91 0.02 . . . . . . A 6 LEU HD12 . 30997 1 56 . 1 . 1 6 6 LEU HD13 H 1 0.91 0.02 . . . . . . A 6 LEU HD13 . 30997 1 57 . 1 . 1 6 6 LEU HD21 H 1 0.90 0.02 . . . . . . A 6 LEU HD21 . 30997 1 58 . 1 . 1 6 6 LEU HD22 H 1 0.90 0.02 . . . . . . A 6 LEU HD22 . 30997 1 59 . 1 . 1 6 6 LEU HD23 H 1 0.90 0.02 . . . . . . A 6 LEU HD23 . 30997 1 60 . 1 . 1 6 6 LEU CA C 13 49.5 0.2 . . . . . . A 6 LEU CA . 30997 1 61 . 1 . 1 6 6 LEU CB C 13 41.9 0.2 . . . . . . A 6 LEU CB . 30997 1 62 . 1 . 1 6 6 LEU CG C 13 24.8 0.2 . . . . . . A 6 LEU CG . 30997 1 63 . 1 . 1 6 6 LEU CD1 C 13 21.9 0.2 . . . . . . A 6 LEU CD1 . 30997 1 64 . 1 . 1 6 6 LEU CD2 C 13 24.0 0.2 . . . . . . A 6 LEU CD2 . 30997 1 65 . 1 . 1 6 6 LEU N N 15 114.1 0.2 . . . . . . A 6 LEU N . 30997 1 66 . 1 . 1 7 7 LEU H H 1 8.41 0.02 . . . . . . A 7 LEU H . 30997 1 67 . 1 . 1 7 7 LEU HA H 1 3.90 0.02 . . . . . . A 7 LEU HA . 30997 1 68 . 1 . 1 7 7 LEU HB2 H 1 1.32 0.02 . . . . . . A 7 LEU HB2 . 30997 1 69 . 1 . 1 7 7 LEU HB3 H 1 1.51 0.02 . . . . . . A 7 LEU HB3 . 30997 1 70 . 1 . 1 7 7 LEU HG H 1 1.77 0.02 . . . . . . A 7 LEU HG . 30997 1 71 . 1 . 1 7 7 LEU HD11 H 1 0.78 0.02 . . . . . . A 7 LEU HD11 . 30997 1 72 . 1 . 1 7 7 LEU HD12 H 1 0.78 0.02 . . . . . . A 7 LEU HD12 . 30997 1 73 . 1 . 1 7 7 LEU HD13 H 1 0.78 0.02 . . . . . . A 7 LEU HD13 . 30997 1 74 . 1 . 1 7 7 LEU HD21 H 1 0.92 0.02 . . . . . . A 7 LEU HD21 . 30997 1 75 . 1 . 1 7 7 LEU HD22 H 1 0.92 0.02 . . . . . . A 7 LEU HD22 . 30997 1 76 . 1 . 1 7 7 LEU HD23 H 1 0.92 0.02 . . . . . . A 7 LEU HD23 . 30997 1 77 . 1 . 1 7 7 LEU CA C 13 51.7 0.2 . . . . . . A 7 LEU CA . 30997 1 78 . 1 . 1 7 7 LEU CB C 13 37.5 0.2 . . . . . . A 7 LEU CB . 30997 1 79 . 1 . 1 7 7 LEU CG C 13 24.6 0.2 . . . . . . A 7 LEU CG . 30997 1 80 . 1 . 1 7 7 LEU CD1 C 13 20.0 0.2 . . . . . . A 7 LEU CD1 . 30997 1 81 . 1 . 1 7 7 LEU CD2 C 13 23.7 0.2 . . . . . . A 7 LEU CD2 . 30997 1 82 . 1 . 1 7 7 LEU N N 15 120.0 0.2 . . . . . . A 7 LEU N . 30997 1 83 . 1 . 1 8 8 PRO HA H 1 4.22 0.02 . . . . . . A 8 PRO HA . 30997 1 84 . 1 . 1 8 8 PRO HB2 H 1 2.28 0.02 . . . . . . A 8 PRO HB2 . 30997 1 85 . 1 . 1 8 8 PRO HB3 H 1 2.02 0.02 . . . . . . A 8 PRO HB3 . 30997 1 86 . 1 . 1 8 8 PRO HG2 H 1 1.42 0.02 . . . . . . A 8 PRO HG2 . 30997 1 87 . 1 . 1 8 8 PRO HG3 H 1 1.78 0.02 . . . . . . A 8 PRO HG3 . 30997 1 88 . 1 . 1 8 8 PRO HD2 H 1 3.20 0.02 . . . . . . A 8 PRO HD2 . 30997 1 89 . 1 . 1 8 8 PRO HD3 H 1 3.29 0.02 . . . . . . A 8 PRO HD3 . 30997 1 90 . 1 . 1 8 8 PRO CA C 13 60.5 0.2 . . . . . . A 8 PRO CA . 30997 1 91 . 1 . 1 8 8 PRO CB C 13 32.1 0.2 . . . . . . A 8 PRO CB . 30997 1 92 . 1 . 1 8 8 PRO CG C 13 22.0 0.2 . . . . . . A 8 PRO CG . 30997 1 93 . 1 . 1 8 8 PRO CD C 13 47.0 0.2 . . . . . . A 8 PRO CD . 30997 1 94 . 1 . 1 9 9 DLE H H 1 7.95 0.02 . . . . . . A 9 DLE H . 30997 1 95 . 1 . 1 9 9 DLE N N 15 121.2 0.2 . . . . . . A 9 DLE N . 30997 1 96 . 1 . 1 9 9 DLE CA C 13 53.8 0.2 . . . . . . A 9 DLE CA . 30997 1 97 . 1 . 1 9 9 DLE CB C 13 37.1 0.2 . . . . . . A 9 DLE CB . 30997 1 98 . 1 . 1 9 9 DLE CD1 C 13 22.7 0.2 . . . . . . A 9 DLE CD1 . 30997 1 99 . 1 . 1 9 9 DLE CD2 C 13 21.4 0.2 . . . . . . A 9 DLE CD2 . 30997 1 100 . 1 . 1 9 9 DLE CG C 13 25.9 0.2 . . . . . . A 9 DLE CG . 30997 1 101 . 1 . 1 9 9 DLE HA H 1 4.82 0.02 . . . . . . A 9 DLE HA . 30997 1 102 . 1 . 1 9 9 DLE HB2 H 1 1.27 0.02 . . . . . . A 9 DLE HB2 . 30997 1 103 . 1 . 1 9 9 DLE HB3 H 1 1.95 0.02 . . . . . . A 9 DLE HB3 . 30997 1 104 . 1 . 1 9 9 DLE HD11 H 1 0.74 0.02 . . . . . . A 9 DLE HD11 . 30997 1 105 . 1 . 1 9 9 DLE HD21 H 1 0.86 0.02 . . . . . . A 9 DLE HD21 . 30997 1 106 . 1 . 1 9 9 DLE HG H 1 1.34 0.02 . . . . . . A 9 DLE HG . 30997 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 30997 _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 1 _Spectral_peak_list.Experiment_name '2D NOESY' _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 'modified for non-standard amino acids and cyclic peptide analysis' _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 1.954 1.267 1 U 1.370000E+08 0.000000E+00 e 0 0 0 2 2.282 4.222 1 U 3.120000E+07 0.000000E+00 e 0 0 0 3 3.896 8.407 1 U 2.050000E+07 0.000000E+00 e 0 0 0 4 1.507 8.407 1 U 5.470000E+07 0.000000E+00 e 0 0 0 5 1.415 8.407 1 U 1.490000E+07 0.000000E+00 e 0 0 0 6 1.324 8.407 1 U 1.010000E+07 0.000000E+00 e 0 0 0 7 1.772 8.407 1 U 3.900000E+07 0.000000E+00 e 0 0 0 8 4.483 8.407 1 U 7.540000E+07 0.000000E+00 e 0 0 0 9 7.245 8.408 1 U 6.700000E+06 0.000000E+00 e 0 0 0 10 7.182 8.408 1 U 4.340000E+06 0.000000E+00 e 0 0 0 11 7.855 8.407 1 U 8.640000E+06 0.000000E+00 e 0 0 0 12 7.946 8.398 1 U 6.950000E+06 0.000000E+00 e 0 0 0 13 0.781 8.407 1 U 4.850000E+06 0.000000E+00 e 0 0 0 14 0.913 8.407 1 U 8.140000E+06 0.000000E+00 e 0 0 0 15 4.813 7.949 1 U 1.520000E+07 0.000000E+00 e 0 0 0 16 4.066 7.652 1 U 1.870000E+07 0.000000E+00 e 0 0 0 17 1.273 7.652 1 U 6.050000E+07 0.000000E+00 e 0 0 0 18 4.201 6.783 1 U 1.840000E+07 0.000000E+00 e 0 0 0 19 4.484 6.407 1 U 2.300000E+07 0.000000E+00 e 0 0 0 20 2.140 4.715 1 U 3.260000E+07 0.000000E+00 e 0 0 0 21 1.842 4.721 1 U 1.640000E+07 0.000000E+00 e 0 0 0 22 1.978 4.721 1 U 1.510000E+07 0.000000E+00 e 0 0 0 23 3.718 4.723 1 U 4.380000E+06 0.000000E+00 e 0 0 0 24 1.359 3.095 1 U 7.120000E+07 0.000000E+00 e 0 0 0 25 6.407 3.005 1 U 3.520000E+07 0.000000E+00 e 0 0 0 26 6.781 3.005 1 U 4.610000E+06 0.000000E+00 e 0 0 0 27 5.163 3.005 1 U 1.460000E+07 0.000000E+00 e 0 0 0 28 4.527 3.018 1 U 6.990000E+06 0.000000E+00 e 0 0 0 29 4.201 3.005 1 U 1.620000E+08 0.000000E+00 e 0 0 0 30 2.140 3.094 1 U 1.120000E+07 0.000000E+00 e 0 0 0 31 1.975 3.094 1 U 3.390000E+06 0.000000E+00 e 0 0 0 32 1.845 3.097 1 U 2.970000E+06 0.000000E+00 e 0 0 0 33 1.271 3.096 1 U 9.960000E+06 0.000000E+00 e 0 0 0 34 1.419 3.097 1 U 2.970000E+06 0.000000E+00 e 0 0 0 35 1.978 3.719 1 U 3.910000E+07 0.000000E+00 e 0 0 0 36 1.970 3.584 1 U 1.050000E+07 0.000000E+00 e 0 0 0 37 0.864 3.719 1 U 7.070000E+06 0.000000E+00 e 0 0 0 38 0.861 3.584 1 U 7.040000E+06 0.000000E+00 e 0 0 0 39 1.271 3.583 1 U 2.960000E+07 0.000000E+00 e 0 0 0 40 1.270 3.719 1 U 1.040000E+07 0.000000E+00 e 0 0 0 41 1.840 3.719 1 U 3.770000E+06 0.000000E+00 e 0 0 0 42 1.841 3.583 1 U 1.030000E+07 0.000000E+00 e 0 0 0 43 2.138 3.719 1 U 2.030000E+07 0.000000E+00 e 0 0 0 44 2.139 3.581 1 U 2.860000E+07 0.000000E+00 e 0 0 0 45 4.814 3.583 1 U 2.300000E+07 0.000000E+00 e 0 0 0 46 4.814 3.719 1 U 7.450000E+07 0.000000E+00 e 0 0 0 47 3.589 1.846 1 U 7.750000E+06 0.000000E+00 e 0 0 0 48 3.584 2.135 1 U 1.890000E+07 0.000000E+00 e 0 0 0 49 1.845 2.134 1 U 1.020000E+08 0.000000E+00 e 0 0 0 50 2.138 1.848 1 U 1.010000E+08 0.000000E+00 e 0 0 0 51 1.978 1.854 1 U 3.130000E+07 0.000000E+00 e 0 0 0 52 3.577 1.991 1 U 5.110000E+06 0.000000E+00 e 0 0 0 53 3.582 1.971 1 U 5.400000E+06 0.000000E+00 e 0 0 0 54 3.716 1.981 1 U 2.180000E+07 0.000000E+00 e 0 0 0 55 4.720 2.134 1 U 3.020000E+07 0.000000E+00 e 0 0 0 56 4.719 1.849 1 U 1.080000E+07 0.000000E+00 e 0 0 0 57 1.360 4.812 1 U 5.050000E+07 0.000000E+00 e 0 0 0 58 3.098 7.652 1 U 2.660000E+07 0.000000E+00 e 0 0 0 59 4.721 7.651 1 U 3.520000E+06 0.000000E+00 e 0 0 0 60 4.813 7.652 1 U 1.470000E+07 0.000000E+00 e 0 0 0 61 1.346 7.653 1 U 4.940000E+06 0.000000E+00 e 0 0 0 62 0.877 7.652 1 U 3.320000E+06 0.000000E+00 e 0 0 0 63 1.963 7.653 1 U 3.180000E+06 0.000000E+00 e 0 0 0 64 6.782 7.652 1 U 4.380000E+07 0.000000E+00 e 0 0 0 65 6.944 7.654 1 U 8.020000E+06 0.000000E+00 e 0 0 0 66 7.096 7.652 1 U 3.590000E+06 0.000000E+00 e 0 0 0 67 1.978 6.784 1 U 4.780000E+07 0.000000E+00 e 0 0 0 68 1.956 4.813 1 U 1.440000E+07 0.000000E+00 e 0 0 0 69 1.267 4.818 1 U 1.920000E+07 0.000000E+00 e 0 0 0 70 0.874 4.814 1 U 3.920000E+07 0.000000E+00 e 0 0 0 71 0.756 5.161 1 U 3.940000E+07 0.000000E+00 e 0 0 0 72 0.892 5.162 1 U 3.330000E+06 0.000000E+00 e 0 0 0 73 1.346 5.158 1 U 4.440000E+06 0.000000E+00 e 0 0 0 74 1.314 5.170 1 U 5.250000E+06 0.000000E+00 e 0 0 0 75 1.278 5.159 1 U 5.260000E+06 0.000000E+00 e 0 0 0 76 1.599 5.166 1 U 3.930000E+07 0.000000E+00 e 0 0 0 77 1.955 5.162 1 U 4.120000E+06 0.000000E+00 e 0 0 0 78 3.007 5.159 1 U 7.450000E+06 0.000000E+00 e 0 0 0 79 0.877 3.097 1 U 2.230000E+06 0.000000E+00 e 0 0 0 80 0.736 1.952 1 U 1.540000E+07 0.000000E+00 e 0 0 0 81 0.736 1.940 1 U 1.090000E+07 0.000000E+00 e 0 0 0 82 0.876 1.979 1 U 2.680000E+07 0.000000E+00 e 0 0 0 83 0.810 1.979 1 U 2.480000E+07 0.000000E+00 e 0 0 0 84 6.782 1.978 1 U 3.080000E+07 0.000000E+00 e 0 0 0 85 4.202 1.977 1 U 1.180000E+07 0.000000E+00 e 0 0 0 86 3.004 1.982 1 U 4.250000E+06 0.000000E+00 e 0 0 0 87 4.813 1.970 1 U 7.890000E+06 0.000000E+00 e 0 0 0 88 0.808 3.005 1 U 3.500000E+07 0.000000E+00 e 0 0 0 89 1.313 3.005 1 U 2.350000E+07 0.000000E+00 e 0 0 0 90 1.601 3.005 1 U 1.310000E+08 0.000000E+00 e 0 0 0 91 0.899 3.005 1 U 3.460000E+07 0.000000E+00 e 0 0 0 92 1.977 3.005 1 U 1.210000E+07 0.000000E+00 e 0 0 0 93 3.007 6.410 1 U 1.910000E+07 0.000000E+00 e 0 0 0 94 4.201 6.407 1 U 3.470000E+06 0.000000E+00 e 0 0 0 95 5.163 6.409 1 U 2.280000E+07 0.000000E+00 e 0 0 0 96 0.738 6.409 1 U 7.640000E+06 0.000000E+00 e 0 0 0 97 0.901 6.408 1 U 6.390000E+06 0.000000E+00 e 0 0 0 98 1.274 6.410 1 U 9.250000E+06 0.000000E+00 e 0 0 0 99 1.479 6.409 1 U 1.630000E+07 0.000000E+00 e 0 0 0 100 1.416 6.411 1 U 5.480000E+06 0.000000E+00 e 0 0 0 101 1.603 6.409 1 U 1.420000E+07 0.000000E+00 e 0 0 0 102 1.955 6.407 1 U 7.640000E+06 0.000000E+00 e 0 0 0 103 5.162 1.598 1 U 3.770000E+07 0.000000E+00 e 0 0 0 104 5.163 1.308 1 U 5.070000E+06 0.000000E+00 e 0 0 0 105 5.163 0.894 1 U 3.360000E+06 0.000000E+00 e 0 0 0 106 5.163 0.809 1 U 4.620000E+06 0.000000E+00 e 0 0 0 107 5.163 0.766 1 U 3.860000E+07 0.000000E+00 e 0 0 0 108 5.163 0.736 1 U 3.170000E+07 0.000000E+00 e 0 0 0 109 6.406 1.601 1 U 1.020000E+07 0.000000E+00 e 0 0 0 110 6.408 1.270 1 U 8.270000E+06 0.000000E+00 e 0 0 0 111 6.409 0.905 1 U 3.880000E+06 0.000000E+00 e 0 0 0 112 6.406 0.735 1 U 8.810000E+06 0.000000E+00 e 0 0 0 113 6.782 0.811 1 U 4.960000E+06 0.000000E+00 e 0 0 0 114 6.781 0.877 1 U 3.280000E+07 0.000000E+00 e 0 0 0 115 3.007 1.598 1 U 5.840000E+07 0.000000E+00 e 0 0 0 116 3.006 1.313 1 U 1.230000E+07 0.000000E+00 e 0 0 0 117 3.009 1.405 1 U 2.770000E+06 0.000000E+00 e 0 0 0 118 3.006 1.479 1 U 3.350000E+06 0.000000E+00 e 0 0 0 119 3.007 0.882 1 U 8.830000E+06 0.000000E+00 e 0 0 0 120 3.007 0.811 1 U 2.170000E+07 0.000000E+00 e 0 0 0 121 1.385 0.873 1 U 8.020000E+06 0.000000E+00 e 0 0 0 122 1.347 0.869 1 U 2.430000E+07 0.000000E+00 e 0 0 0 123 1.348 0.740 1 U 3.340000E+07 0.000000E+00 e 0 0 0 124 1.274 0.738 1 U 2.570000E+07 0.000000E+00 e 0 0 0 125 0.760 1.598 1 U 1.470000E+07 0.000000E+00 e 0 0 0 126 0.901 1.598 1 U 6.180000E+07 0.000000E+00 e 0 0 0 127 1.316 1.595 1 U 3.590000E+07 0.000000E+00 e 0 0 0 128 7.951 4.222 1 U 1.130000E+07 0.000000E+00 e 0 0 0 129 4.224 7.948 1 U 9.200000E+06 0.000000E+00 e 0 0 0 130 3.896 7.949 1 U 3.850000E+07 0.000000E+00 e 0 0 0 131 3.288 7.949 1 U 2.400000E+06 0.000000E+00 e 0 0 0 132 3.200 7.949 1 U 6.840000E+06 0.000000E+00 e 0 0 0 133 1.954 7.949 1 U 3.580000E+07 0.000000E+00 e 0 0 0 134 1.417 7.951 1 U 4.370000E+06 0.000000E+00 e 0 0 0 135 1.354 7.949 1 U 9.230000E+06 0.000000E+00 e 0 0 0 136 1.273 7.949 1 U 2.630000E+07 0.000000E+00 e 0 0 0 137 0.759 7.948 1 U 3.650000E+06 0.000000E+00 e 0 0 0 138 0.869 7.947 1 U 1.820000E+06 0.000000E+00 e 0 0 0 139 2.025 4.222 1 U 4.720000E+07 0.000000E+00 e 0 0 0 140 1.443 4.222 1 U 2.300000E+06 0.000000E+00 e 0 0 0 141 1.506 4.222 1 U 9.380000E+06 0.000000E+00 e 0 0 0 142 1.770 4.223 1 U 5.140000E+06 0.000000E+00 e 0 0 0 143 1.322 4.222 1 U 7.000000E+07 0.000000E+00 e 0 0 0 144 0.783 4.222 1 U 1.970000E+07 0.000000E+00 e 0 0 0 145 3.007 4.198 1 U 9.430000E+07 0.000000E+00 e 0 0 0 146 3.896 4.222 1 U 6.510000E+07 0.000000E+00 e 0 0 0 147 7.951 1.953 1 U 2.890000E+07 0.000000E+00 e 0 0 0 148 7.952 1.417 1 U 4.600000E+06 0.000000E+00 e 0 0 0 149 7.951 1.357 1 U 9.930000E+06 0.000000E+00 e 0 0 0 150 7.951 1.270 1 U 2.960000E+07 0.000000E+00 e 0 0 0 151 4.224 2.023 1 U 2.850000E+07 0.000000E+00 e 0 0 0 152 4.225 2.278 1 U 2.210000E+07 0.000000E+00 e 0 0 0 153 3.290 2.277 1 U 4.360000E+06 0.000000E+00 e 0 0 0 154 3.205 2.280 1 U 1.690000E+06 0.000000E+00 e 0 0 0 155 3.290 2.023 1 U 1.070000E+07 0.000000E+00 e 0 0 0 156 3.217 2.022 1 U 3.120000E+06 0.000000E+00 e 0 0 0 157 3.716 2.134 1 U 1.790000E+07 0.000000E+00 e 0 0 0 158 1.418 2.278 1 U 1.980000E+07 0.000000E+00 e 0 0 0 159 1.771 2.280 1 U 1.770000E+07 0.000000E+00 e 0 0 0 160 2.025 2.277 1 U 1.880000E+08 0.000000E+00 e 0 0 0 161 3.290 1.778 1 U 2.930000E+07 0.000000E+00 e 0 0 0 162 3.204 1.777 1 U 1.360000E+07 0.000000E+00 e 0 0 0 163 3.289 1.421 1 U 1.160000E+07 0.000000E+00 e 0 0 0 164 3.201 1.418 1 U 1.520000E+07 0.000000E+00 e 0 0 0 165 2.281 1.423 1 U 1.720000E+07 0.000000E+00 e 0 0 0 166 2.282 1.776 1 U 2.080000E+07 0.000000E+00 e 0 0 0 167 2.024 1.779 1 U 3.240000E+07 0.000000E+00 e 0 0 0 168 2.022 1.427 1 U 1.060000E+07 0.000000E+00 e 0 0 0 169 1.776 1.422 1 U 9.680000E+07 0.000000E+00 e 0 0 0 170 1.419 1.777 1 U 1.470000E+08 0.000000E+00 e 0 0 0 171 1.308 1.774 1 U 6.740000E+06 0.000000E+00 e 0 0 0 172 0.924 1.772 1 U 2.800000E+07 0.000000E+00 e 0 0 0 173 0.785 1.773 1 U 1.930000E+07 0.000000E+00 e 0 0 0 174 0.849 1.436 1 U 3.770000E+06 0.000000E+00 e 0 0 0 175 3.897 1.773 1 U 8.010000E+06 0.000000E+00 e 0 0 0 176 4.221 1.422 1 U 2.430000E+06 0.000000E+00 e 0 0 0 177 4.483 1.409 1 U 1.770000E+07 0.000000E+00 e 0 0 0 178 4.483 1.601 1 U 5.850000E+06 0.000000E+00 e 0 0 0 179 1.420 3.288 1 U 1.140000E+07 0.000000E+00 e 0 0 0 180 1.418 3.205 1 U 2.400000E+07 0.000000E+00 e 0 0 0 181 1.779 3.288 1 U 1.920000E+07 0.000000E+00 e 0 0 0 182 1.780 3.205 1 U 1.460000E+07 0.000000E+00 e 0 0 0 183 2.024 3.289 1 U 9.100000E+06 0.000000E+00 e 0 0 0 184 2.024 3.207 1 U 3.240000E+06 0.000000E+00 e 0 0 0 185 2.282 3.287 1 U 3.240000E+06 0.000000E+00 e 0 0 0 186 2.275 3.205 1 U 2.100000E+06 0.000000E+00 e 0 0 0 187 3.208 3.286 1 U 1.290000E+08 0.000000E+00 e 0 0 0 188 3.289 3.206 1 U 2.020000E+08 0.000000E+00 e 0 0 0 189 7.951 3.205 1 U 7.190000E+06 0.000000E+00 e 0 0 0 190 7.951 3.285 1 U 2.150000E+06 0.000000E+00 e 0 0 0 191 1.509 3.892 1 U 1.870000E+07 0.000000E+00 e 0 0 0 192 1.772 3.888 1 U 7.370000E+06 0.000000E+00 e 0 0 0 193 1.331 3.893 1 U 2.050000E+07 0.000000E+00 e 0 0 0 194 0.783 3.892 1 U 2.790000E+07 0.000000E+00 e 0 0 0 195 4.225 3.894 1 U 4.980000E+07 0.000000E+00 e 0 0 0 196 4.063 3.900 1 U 2.350000E+07 0.000000E+00 e 0 0 0 197 7.951 3.894 1 U 3.370000E+07 0.000000E+00 e 0 0 0 198 8.404 3.892 1 U 1.010000E+07 0.000000E+00 e 0 0 0 199 8.404 1.774 1 U 1.870000E+07 0.000000E+00 e 0 0 0 200 8.407 1.322 1 U 5.560000E+06 0.000000E+00 e 0 0 0 201 3.896 1.322 1 U 2.470000E+07 0.000000E+00 e 0 0 0 202 1.442 1.322 1 U 9.920000E+06 0.000000E+00 e 0 0 0 203 3.896 1.507 1 U 1.130000E+07 0.000000E+00 e 0 0 0 204 4.814 1.267 1 U 2.360000E+07 0.000000E+00 e 0 0 0 205 0.737 1.266 1 U 1.740000E+07 0.000000E+00 e 0 0 0 206 0.855 1.267 1 U 1.590000E+07 0.000000E+00 e 0 0 0 207 0.743 1.349 1 U 1.440000E+07 0.000000E+00 e 0 0 0 208 4.813 1.357 1 U 9.390000E+07 0.000000E+00 e 0 0 0 209 1.954 1.349 1 U 1.570000E+07 0.000000E+00 e 0 0 0 210 1.270 1.953 1 U 1.210000E+08 0.000000E+00 e 0 0 0 211 1.314 1.953 1 U 1.710000E+07 0.000000E+00 e 0 0 0 212 1.459 1.955 1 U 5.010000E+06 0.000000E+00 e 0 0 0 213 4.719 1.982 1 U 7.260000E+06 0.000000E+00 e 0 0 0 214 1.481 4.478 1 U 1.000000E+07 0.000000E+00 e 0 0 0 215 0.902 4.481 1 U 2.450000E+07 0.000000E+00 e 0 0 0 216 1.411 4.481 1 U 1.780000E+07 0.000000E+00 e 0 0 0 217 1.604 4.481 1 U 7.540000E+06 0.000000E+00 e 0 0 0 218 4.483 0.905 1 U 2.880000E+07 0.000000E+00 e 0 0 0 219 4.481 1.477 1 U 8.260000E+06 0.000000E+00 e 0 0 0 220 6.407 1.477 1 U 1.550000E+07 0.000000E+00 e 0 0 0 221 6.407 1.411 1 U 5.820000E+06 0.000000E+00 e 0 0 0 222 0.916 1.409 1 U 1.660000E+07 0.000000E+00 e 0 0 0 223 0.911 1.475 1 U 6.050000E+06 0.000000E+00 e 0 0 0 224 1.487 0.917 1 U 2.320000E+07 0.000000E+00 e 0 0 0 225 1.433 0.905 1 U 2.370000E+07 0.000000E+00 e 0 0 0 226 1.602 0.910 1 U 5.740000E+07 0.000000E+00 e 0 0 0 227 1.602 0.892 1 U 5.280000E+07 0.000000E+00 e 0 0 0 228 5.162 1.598 1 U 3.770000E+07 0.000000E+00 e 0 0 0 229 1.953 0.736 1 U 2.080000E+07 0.000000E+00 e 0 0 0 230 1.769 0.787 1 U 3.440000E+07 0.000000E+00 e 0 0 0 231 1.768 0.923 1 U 3.730000E+07 0.000000E+00 e 0 0 0 232 1.315 0.778 1 U 2.460000E+07 0.000000E+00 e 0 0 0 233 1.501 0.787 1 U 4.900000E+06 0.000000E+00 e 0 0 0 234 1.977 0.814 1 U 3.980000E+07 0.000000E+00 e 0 0 0 235 4.201 0.811 1 U 2.240000E+07 0.000000E+00 e 0 0 0 236 4.202 0.877 1 U 3.260000E+07 0.000000E+00 e 0 0 0 237 3.897 0.784 1 U 3.180000E+07 0.000000E+00 e 0 0 0 238 4.224 0.784 1 U 1.560000E+07 0.000000E+00 e 0 0 0 239 7.951 0.734 1 U 3.620000E+06 0.000000E+00 e 0 0 0 240 7.954 0.863 1 U 3.430000E+06 0.000000E+00 e 0 0 0 241 8.397 0.783 1 U 3.540000E+06 0.000000E+00 e 0 0 0 242 8.416 0.909 1 U 3.970000E+06 0.000000E+00 e 0 0 0 243 4.813 0.866 1 U 4.150000E+07 0.000000E+00 e 0 0 0 244 4.813 0.736 1 U 2.280000E+06 0.000000E+00 e 0 0 0 245 1.318 0.810 1 U 1.680000E+07 0.000000E+00 e 0 0 0 246 1.324 0.921 1 U 1.570000E+07 0.000000E+00 e 0 0 0 247 1.599 0.767 1 U 1.950000E+07 0.000000E+00 e 0 0 0 248 1.367 0.782 1 U 8.190000E+06 0.000000E+00 e 0 0 0 249 1.978 0.879 1 U 5.020000E+07 0.000000E+00 e 0 0 0 250 6.784 1.270 1 U 9.780000E+06 0.000000E+00 e 0 0 0 251 4.065 1.272 1 U 6.480000E+07 0.000000E+00 e 0 0 0 252 3.717 1.268 1 U 8.000000E+06 0.000000E+00 e 0 0 0 253 3.583 1.266 1 U 2.100000E+07 0.000000E+00 e 0 0 0 254 3.289 1.271 1 U 9.480000E+06 0.000000E+00 e 0 0 0 255 3.201 1.271 1 U 2.580000E+07 0.000000E+00 e 0 0 0 256 3.102 1.271 1 U 6.260000E+06 0.000000E+00 e 0 0 0 257 0.878 4.198 1 U 2.980000E+07 0.000000E+00 e 0 0 0 258 0.808 4.198 1 U 2.120000E+07 0.000000E+00 e 0 0 0 259 1.275 3.288 1 U 6.810000E+06 0.000000E+00 e 0 0 0 260 1.274 3.205 1 U 2.740000E+07 0.000000E+00 e 0 0 0 261 3.587 4.815 1 U 1.740000E+07 0.000000E+00 e 0 0 0 262 3.715 4.815 1 U 6.020000E+07 0.000000E+00 e 0 0 0 263 3.095 4.813 1 U 5.980000E+06 0.000000E+00 e 0 0 0 264 3.098 4.721 1 U 5.980000E+07 0.000000E+00 e 0 0 0 265 4.720 3.095 1 U 1.280000E+08 0.000000E+00 e 0 0 0 266 4.812 3.094 1 U 6.840000E+06 0.000000E+00 e 0 0 0 267 3.100 2.136 1 U 4.630000E+06 0.000000E+00 e 0 0 0 268 3.099 1.357 1 U 5.320000E+07 0.000000E+00 e 0 0 0 269 3.897 1.338 1 U 2.160000E+07 0.000000E+00 e 0 0 0 270 4.225 1.322 1 U 4.760000E+07 0.000000E+00 e 0 0 0 271 4.225 1.506 1 U 8.100000E+06 0.000000E+00 e 0 0 0 272 0.737 3.580 1 U 2.120000E+06 0.000000E+00 e 0 0 0 273 1.954 3.888 1 U 2.370000E+06 0.000000E+00 e 0 0 0 274 6.407 4.197 1 U 3.690000E+06 0.000000E+00 e 0 0 0 275 6.782 4.070 1 U 5.410000E+06 0.000000E+00 e 0 0 0 276 6.782 4.198 1 U 1.660000E+07 0.000000E+00 e 0 0 0 277 7.649 3.095 1 U 4.270000E+07 0.000000E+00 e 0 0 0 278 8.405 4.481 1 U 3.940000E+07 0.000000E+00 e 0 0 0 279 6.407 4.483 1 U 1.690000E+07 0.000000E+00 e 0 0 0 280 7.951 4.814 1 U 1.280000E+07 0.000000E+00 e 0 0 0 281 7.650 4.812 1 U 1.170000E+07 0.000000E+00 e 0 0 0 282 7.649 4.721 1 U 3.650000E+06 0.000000E+00 e 0 0 0 283 6.782 4.813 1 U 1.230000E+07 0.000000E+00 e 0 0 0 284 6.407 5.161 1 U 1.980000E+07 0.000000E+00 e 0 0 0 285 7.649 4.071 1 U 1.560000E+07 0.000000E+00 e 0 0 0 286 8.795 4.456 1 U 3.400000E+06 0.000000E+00 e 0 0 0 287 4.715 3.586 1 U 4.040000E+06 0.000000E+00 e 0 0 0 288 4.601 3.899 1 U 3.640000E+06 0.000000E+00 e 0 0 0 289 4.607 4.069 1 U 6.720000E+06 0.000000E+00 e 0 0 0 290 4.814 4.296 1 U 1.620000E+07 0.000000E+00 e 0 0 0 291 4.718 4.292 1 U 2.870000E+06 0.000000E+00 e 0 0 0 292 4.819 4.474 1 U 4.030000E+06 0.000000E+00 e 0 0 0 293 4.880 4.563 1 U 3.070000E+06 0.000000E+00 e 0 0 0 294 4.718 4.564 1 U 5.580000E+06 0.000000E+00 e 0 0 0 295 4.813 5.148 1 U 1.870000E+07 0.000000E+00 e 0 0 0 296 1.273 4.073 1 U 5.640000E+07 0.000000E+00 e 0 0 0 297 4.813 6.784 1 U 1.360000E+07 0.000000E+00 e 0 0 0 298 4.066 6.784 1 U 5.260000E+06 0.000000E+00 e 0 0 0 299 7.362 7.948 1 U 8.790000E+06 0.000000E+00 e 0 0 0 300 8.397 7.949 1 U 1.100000E+07 0.000000E+00 e 0 0 0 301 7.650 6.784 1 U 4.090000E+07 0.000000E+00 e 0 0 0 302 8.796 6.784 1 U 1.010000E+07 0.000000E+00 e 0 0 0 303 0.815 6.784 1 U 4.840000E+06 0.000000E+00 e 0 0 0 304 0.878 6.784 1 U 3.860000E+07 0.000000E+00 e 0 0 0 305 1.274 6.784 1 U 1.390000E+07 0.000000E+00 e 0 0 0 306 2.137 4.813 1 U 3.100000E+06 0.000000E+00 e 0 0 0 307 4.223 3.284 1 U 2.210000E+06 0.000000E+00 e 0 0 0 308 4.225 3.205 1 U 2.100000E+06 0.000000E+00 e 0 0 0 309 1.461 3.005 1 U 6.630000E+06 0.000000E+00 e 0 0 0 310 8.407 1.409 1 U 8.550000E+06 0.000000E+00 e 0 0 0 311 8.405 1.507 1 U 2.340000E+07 0.000000E+00 e 0 0 0 312 6.407 1.952 1 U 5.650000E+06 0.000000E+00 e 0 0 0 313 5.163 1.953 1 U 2.870000E+06 0.000000E+00 e 0 0 0 314 3.716 0.864 1 U 1.010000E+07 0.000000E+00 e 0 0 0 315 3.586 0.863 1 U 8.390000E+06 0.000000E+00 e 0 0 0 316 2.282 2.024 1 U 1.600000E+08 0.000000E+00 e 0 0 0 317 7.649 1.271 1 U 4.650000E+07 0.000000E+00 e 0 0 0 318 7.649 1.356 1 U 4.710000E+06 0.000000E+00 e 0 0 0 319 0.913 3.896 1 U 2.410000E+06 0.000000E+00 e 0 0 0 320 1.980 2.133 1 U 1.720000E+08 0.000000E+00 e 0 0 0 321 2.138 1.983 1 U 1.130000E+08 0.000000E+00 e 0 0 0 322 1.776 2.025 1 U 2.020000E+07 0.000000E+00 e 0 0 0 323 1.694 2.029 1 U 7.100000E+06 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 . . 9615.385 Hz . . . 4.97 . . 30997 1 2 . . H 1 H . . 8802.817 Hz . . . 4.97 . . 30997 1 stop_ save_