data_31002 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31002 _Entry.Title ; Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in CDCl3 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. . . 31002 2 R. Tejero R. . . . 31002 3 G. Montelione G. T. . . 31002 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31002 cis/trans . 31002 'cyclic peptide' . 31002 'de novo design' . 31002 'membrane permeability' . 31002 'non natural amino acids' . 31002 'switch peptides' . 31002 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31002 spectral_peak_list 1 31002 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 31002 '15N chemical shifts' 2 31002 '1H chemical shifts' 22 31002 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' 31002 1 . . 2022-09-08 2022-03-14 original author 'original release' 31002 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7UBH 'BMRB Entry Tracking System' 31002 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31002 _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. . . . 31002 1 2 J. O'Connor J. . . . 31002 1 3 S. Rettie S. . . . 31002 1 4 Y. Huang Y. H. . . 31002 1 5 T. Ramelot T. A. . . 31002 1 6 V. Mulligan V. K. . . 31002 1 7 G. Alpkilic G. G. . . 31002 1 8 J. Palmer J. . . . 31002 1 9 A. Bera A. K. . . 31002 1 10 M. Bick M. . . . 31002 1 11 M. 'Di Piazza' M. . . . 31002 1 12 X. Li X. . . . 31002 1 13 P. Hosseinzadeh P. . . . 31002 1 14 T. Craven T. W. . . 31002 1 15 R. Tejero R. . . . 31002 1 16 A. Lauko A. . . . 31002 1 17 R. Choi R. . . . 31002 1 18 C. Glynn C. . . . 31002 1 19 L. Dong L. L. . . 31002 1 20 R. Griffin R. . . . 31002 1 21 W. 'van Voorhis' W. . . . 31002 1 22 J. Rodriguez J. . . . 31002 1 23 L. Stewart L. . . . 31002 1 24 G. Montelione G. T. . . 31002 1 25 D. Craik D. . . . 31002 1 26 D. Baker D. . . . 31002 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31002 _Assembly.ID 1 _Assembly.Name DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA _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 . . . . . . 31002 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31002 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXX ; _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 8 _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 807.030 _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 . DAL . 31002 1 2 . DPR . 31002 1 3 . MLU . 31002 1 4 . DVA . 31002 1 5 . DAL . 31002 1 6 . DPR . 31002 1 7 . MLU . 31002 1 8 . DVA . 31002 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 . DAL 1 1 31002 1 . DPR 2 2 31002 1 . MLU 3 3 31002 1 . DVA 4 4 31002 1 . DAL 5 5 31002 1 . DPR 6 6 31002 1 . MLU 7 7 31002 1 . DVA 8 8 31002 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 31002 _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 . . . . . . . . . . . . . 31002 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 31002 _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' . . . . . . . . . . . . . . . . 31002 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 31002 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _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 DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 . _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)N SMILES 'OpenEye OEToolkits' 1.5.0 31002 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31002 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31002 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 31002 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 31002 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 31002 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 31002 DAL 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-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31002 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 31002 DAL 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 . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 31002 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 31002 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 31002 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 31002 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 31002 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 31002 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 31002 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 31002 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 31002 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 31002 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 31002 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 31002 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 31002 DAL 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 . 31002 DAL 2 . SING N H N N 2 . 31002 DAL 3 . SING N H2 N N 3 . 31002 DAL 4 . SING CA CB N N 4 . 31002 DAL 5 . SING CA C N N 5 . 31002 DAL 6 . SING CA HA N N 6 . 31002 DAL 7 . SING CB HB1 N N 7 . 31002 DAL 8 . SING CB HB2 N N 8 . 31002 DAL 9 . SING CB HB3 N N 9 . 31002 DAL 10 . DOUB C O N N 10 . 31002 DAL 11 . SING C OXT N N 11 . 31002 DAL 12 . SING OXT HXT N N 12 . 31002 DAL stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 31002 _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 31002 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31002 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 31002 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 31002 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 31002 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 31002 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 31002 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 31002 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 31002 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 . 31002 DPR CA CA CA CA . C . . R 0 . . . 1 N N . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 31002 DPR CB CB CB CB . C . . N 0 . . . 1 N N . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 31002 DPR CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 31002 DPR CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 31002 DPR C C C C . C . . N 0 . . . 1 N N . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 31002 DPR O O O O . O . . N 0 . . . 1 N N . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 31002 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.393 -0.753 0.180 8 . 31002 DPR H H H HT1 . H . . N 0 . . . 1 N Y . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 31002 DPR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 31002 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 31002 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 31002 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 31002 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 31002 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 31002 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 31002 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -3.237 -0.500 -0.219 17 . 31002 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 . 31002 DPR 2 . SING N CD N N 2 . 31002 DPR 3 . SING N H N N 3 . 31002 DPR 4 . SING CA CB N N 4 . 31002 DPR 5 . SING CA C N N 5 . 31002 DPR 6 . SING CA HA N N 6 . 31002 DPR 7 . SING CB CG N N 7 . 31002 DPR 8 . SING CB HB2 N N 8 . 31002 DPR 9 . SING CB HB3 N N 9 . 31002 DPR 10 . SING CG CD N N 10 . 31002 DPR 11 . SING CG HG2 N N 11 . 31002 DPR 12 . SING CG HG3 N N 12 . 31002 DPR 13 . SING CD HD2 N N 13 . 31002 DPR 14 . SING CD HD3 N N 14 . 31002 DPR 15 . DOUB C O N N 15 . 31002 DPR 16 . SING C OXT N N 16 . 31002 DPR 17 . SING OXT HXT N N 17 . 31002 DPR stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 31002 _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 31002 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31002 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31002 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 31002 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 31002 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 31002 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 31002 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 31002 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 31002 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 . 31002 DVA CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 31002 DVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 31002 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 31002 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 31002 DVA C C C C . C . . N 0 . . . 1 N N . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 31002 DVA O O O O . O . . N 0 . . . 1 N N . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 31002 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 31002 DVA H H H 1HN . H . . N 0 . . . 1 N N . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 31002 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 31002 DVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 31002 DVA HB HB HB HB . H . . N 0 . . . 1 N N . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 31002 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 N N . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 31002 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 N N . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 31002 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 N N . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 31002 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 31002 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 31002 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 31002 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 31002 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 . 31002 DVA 2 . SING N H N N 2 . 31002 DVA 3 . SING N H2 N N 3 . 31002 DVA 4 . SING CA CB N N 4 . 31002 DVA 5 . SING CA C N N 5 . 31002 DVA 6 . SING CA HA N N 6 . 31002 DVA 7 . SING CB CG1 N N 7 . 31002 DVA 8 . SING CB CG2 N N 8 . 31002 DVA 9 . SING CB HB N N 9 . 31002 DVA 10 . SING CG1 HG11 N N 10 . 31002 DVA 11 . SING CG1 HG12 N N 11 . 31002 DVA 12 . SING CG1 HG13 N N 12 . 31002 DVA 13 . SING CG2 HG21 N N 13 . 31002 DVA 14 . SING CG2 HG22 N N 14 . 31002 DVA 15 . SING CG2 HG23 N N 15 . 31002 DVA 16 . DOUB C O N N 16 . 31002 DVA 17 . SING C OXT N N 17 . 31002 DVA 18 . SING OXT HXT N N 18 . 31002 DVA stop_ save_ save_chem_comp_MLU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLU _Chem_comp.Entry_ID 31002 _Chem_comp.ID MLU _Chem_comp.Provenance PDB _Chem_comp.Name N-methyl-D-leucine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code MLU _Chem_comp.PDB_code MLU _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 . _Chem_comp.Three_letter_code MLU _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-/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 '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 1HHU _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)CC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.6 31002 MLU CC(C)C[C@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31002 MLU CN[C@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 31002 MLU CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 31002 MLU InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1 InChI InChI 1.03 31002 MLU O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 31002 MLU XJODGRWDFZVTKW-ZCFIWIBFSA-N InChIKey InChI 1.03 31002 MLU 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)-4-methyl-2-(methylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31002 MLU N-methyl-D-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 31002 MLU 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 . . . . 20.706 . 25.475 . 26.367 . 0.515 -1.416 -0.504 1 . 31002 MLU CN CN CN CN . C . . N 0 . . . 1 N N . . . . 20.467 . 25.413 . 24.873 . 1.192 -2.393 0.359 2 . 31002 MLU CA CA CA CA . C . . R 0 . . . 1 N N . . . . 19.538 . 26.025 . 27.091 . 0.380 -0.119 0.173 3 . 31002 MLU C C C C . C . . N 0 . . . 1 N N . . . . 18.375 . 25.092 . 26.798 . 1.649 0.674 -0.004 4 . 31002 MLU O O O O . O . . N 0 . . . 1 N N . . . . 18.497 . 23.908 . 27.080 . 2.358 0.474 -0.962 5 . 31002 MLU CB CB CB CB . C . . N 0 . . . 1 N N . . . . 19.908 . 25.861 . 28.578 . -0.794 0.653 -0.432 6 . 31002 MLU CG CG CG CG . C . . N 0 . . . 1 N N . . . . 18.805 . 25.930 . 29.579 . -2.098 -0.092 -0.143 7 . 31002 MLU CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 19.254 . 25.568 . 30.951 . -2.355 -0.103 1.366 8 . 31002 MLU CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 18.266 . 27.236 . 29.649 . -3.256 0.612 -0.853 9 . 31002 MLU OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.298 . 25.639 . 26.242 . 1.992 1.604 0.901 10 . 31002 MLU H H H H . H . . N 0 . . . 1 N N . . . . 20.889 . 24.551 . 26.704 . 0.997 -1.316 -1.384 11 . 31002 MLU HCN1 HCN1 HCN1 HCN1 . H . . N 0 . . . 0 N N . . . . 21.357 . 25.000 . 24.376 . 1.209 -3.364 -0.135 12 . 31002 MLU HCN2 HCN2 HCN2 HCN2 . H . . N 0 . . . 0 N N . . . . 19.600 . 24.769 . 24.667 . 2.214 -2.064 0.548 13 . 31002 MLU HCN3 HCN3 HCN3 HCN3 . H . . N 0 . . . 0 N N . . . . 20.271 . 26.426 . 24.491 . 0.656 -2.476 1.305 14 . 31002 MLU HA HA HA HA . H . . N 0 . . . 1 N N . . . . 19.318 . 27.070 . 26.829 . 0.199 -0.282 1.236 15 . 31002 MLU HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . 20.392 . 24.879 . 28.690 . -0.839 1.649 0.008 16 . 31002 MLU HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . 20.627 . 26.655 . 28.827 . -0.655 0.738 -1.510 17 . 31002 MLU HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 16.640 . 24.969 . 26.098 . 2.814 2.087 0.744 18 . 31002 MLU HG HG HG HG . H . . N 0 . . . 1 N N . . . . 18.017 . 25.226 . 29.275 . -2.019 -1.117 -0.505 19 . 31002 MLU HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 N N . . . . 18.404 . 25.636 . 31.645 . -2.434 0.922 1.728 20 . 31002 MLU HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 N N . . . . 19.645 . 24.540 . 30.949 . -3.285 -0.634 1.572 21 . 31002 MLU HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 N N . . . . 20.046 . 26.261 . 31.272 . -1.530 -0.604 1.872 22 . 31002 MLU HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 N N . . . . 17.456 . 27.260 . 30.393 . -3.073 0.619 -1.927 23 . 31002 MLU HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 N N . . . . 19.055 . 27.943 . 29.944 . -4.185 0.081 -0.646 24 . 31002 MLU HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 N N . . . . 17.868 . 27.521 . 28.664 . -3.335 1.637 -0.491 25 . 31002 MLU 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 . 31002 MLU 2 . SING N CA N N 2 . 31002 MLU 3 . SING CA C N N 3 . 31002 MLU 4 . SING CA CB N N 4 . 31002 MLU 5 . DOUB C O N N 5 . 31002 MLU 6 . SING C OXT N N 6 . 31002 MLU 7 . SING CB CG N N 7 . 31002 MLU 8 . SING CG CD1 N N 8 . 31002 MLU 9 . SING CG CD2 N N 9 . 31002 MLU 10 . SING N H N N 10 . 31002 MLU 11 . SING CN HCN1 N N 11 . 31002 MLU 12 . SING CN HCN2 N N 12 . 31002 MLU 13 . SING CN HCN3 N N 13 . 31002 MLU 14 . SING CA HA N N 14 . 31002 MLU 15 . SING CB HB2 N N 15 . 31002 MLU 16 . SING CB HB3 N N 16 . 31002 MLU 17 . SING OXT HXT N N 17 . 31002 MLU 18 . SING CG HG N N 18 . 31002 MLU 19 . SING CD1 HD11 N N 19 . 31002 MLU 20 . SING CD1 HD12 N N 20 . 31002 MLU 21 . SING CD1 HD13 N N 21 . 31002 MLU 22 . SING CD2 HD21 N N 22 . 31002 MLU 23 . SING CD2 HD22 N N 23 . 31002 MLU 24 . SING CD2 HD23 N N 24 . 31002 MLU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31002 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '6 mg/mL peptide, 0.03 % TMS, CDCl3' _Sample.Aggregate_sample_number . _Sample.Solvent_system CDCl3 _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 . . . 31002 1 2 TMS 'natural abundance' . . . . . . 0.03 . . % 0.003 . . . 31002 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 31002 _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 'ionic strength' 0 . 'Not defined' 31002 1 pressure 1 0.1 atm 31002 1 temperature 293 1 K 31002 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31002 _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' . . 31002 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31002 1 'structure calculation' . 31002 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31002 _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' . . 31002 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31002 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31002 _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' . . 31002 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31002 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31002 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31002 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31002 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31002 _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' . . 31002 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31002 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 31002 _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 31002 _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 . . . 31002 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 31002 _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 . . . . . . . . . . . . . . . . . 31002 1 2 '2D 1H-15N SOFAST' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31002 1 3 '2D 1H-13C HSQC-ed' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31002 1 4 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31002 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31002 1 6 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31002 1 7 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31002 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31002 1 9 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31002 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 31002 _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 . . . . . 31002 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31002 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31002 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 31002 _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 . _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' . . . 31002 1 2 '2D 1H-15N SOFAST' . . . 31002 1 3 '2D 1H-13C HSQC-ed' . . . 31002 1 4 '2D 1H-13C HMBC' . . . 31002 1 5 '2D 1H-1H NOESY' . . . 31002 1 6 '2D 1H-1H COSY' . . . 31002 1 7 '2D 1H-1H ROESY' . . . 31002 1 8 '2D 1H-1H TOCSY' . . . 31002 1 9 '2D 1H-13C HSQC-TOCSY' . . . 31002 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 DAL H1 H 1 7.80 0.02 . . . . . . A 1 DAL H1 . 31002 1 2 . 1 . 1 1 1 DAL C C 13 171.3 0.2 . . . . . . A 1 DAL C . 31002 1 3 . 1 . 1 1 1 DAL N N 15 118.1 0.2 . . . . . . A 1 DAL N . 31002 1 4 . 1 . 1 1 1 DAL CA C 13 45.9 0.2 . . . . . . A 1 DAL CA . 31002 1 5 . 1 . 1 1 1 DAL CB C 13 17.4 0.2 . . . . . . A 1 DAL CB . 31002 1 6 . 1 . 1 1 1 DAL HA H 1 5.01 0.02 . . . . . . A 1 DAL HA . 31002 1 7 . 1 . 1 1 1 DAL HB1 H 1 1.27 0.02 . . . . . . A 1 DAL HB1 . 31002 1 8 . 1 . 1 2 2 DPR C C 13 173.4 0.2 . . . . . . A 2 DPR C . 31002 1 9 . 1 . 1 2 2 DPR CA C 13 55.8 0.2 . . . . . . A 2 DPR CA . 31002 1 10 . 1 . 1 2 2 DPR CB C 13 29.8 0.2 . . . . . . A 2 DPR CB . 31002 1 11 . 1 . 1 2 2 DPR CD C 13 47.9 0.2 . . . . . . A 2 DPR CD . 31002 1 12 . 1 . 1 2 2 DPR CG C 13 25.3 0.2 . . . . . . A 2 DPR CG . 31002 1 13 . 1 . 1 2 2 DPR HA H 1 4.60 0.02 . . . . . . A 2 DPR HA . 31002 1 14 . 1 . 1 2 2 DPR HB2 H 1 2.08 0.02 . . . . . . A 2 DPR HB2 . 31002 1 15 . 1 . 1 2 2 DPR HB3 H 1 2.01 0.02 . . . . . . A 2 DPR HB3 . 31002 1 16 . 1 . 1 2 2 DPR HD2 H 1 3.77 0.02 . . . . . . A 2 DPR HD2 . 31002 1 17 . 1 . 1 2 2 DPR HD3 H 1 3.63 0.02 . . . . . . A 2 DPR HD3 . 31002 1 18 . 1 . 1 2 2 DPR HG2 H 1 2.36 0.02 . . . . . . A 2 DPR HG2 . 31002 1 19 . 1 . 1 2 2 DPR HG3 H 1 1.92 0.02 . . . . . . A 2 DPR HG3 . 31002 1 20 . 1 . 1 3 3 MLU C C 13 169.8 0.2 . . . . . . A 3 MLU C . 31002 1 21 . 1 . 1 3 3 MLU CA C 13 59.7 0.2 . . . . . . A 3 MLU CA . 31002 1 22 . 1 . 1 3 3 MLU CB C 13 36.9 0.2 . . . . . . A 3 MLU CB . 31002 1 23 . 1 . 1 3 3 MLU CD1 C 13 23.4 0.2 . . . . . . A 3 MLU CD1 . 31002 1 24 . 1 . 1 3 3 MLU CD2 C 13 21.7 0.2 . . . . . . A 3 MLU CD2 . 31002 1 25 . 1 . 1 3 3 MLU CG C 13 24.4 0.2 . . . . . . A 3 MLU CG . 31002 1 26 . 1 . 1 3 3 MLU CN C 13 30.0 0.2 . . . . . . A 3 MLU CN . 31002 1 27 . 1 . 1 3 3 MLU HA H 1 4.54 0.02 . . . . . . A 3 MLU HA . 31002 1 28 . 1 . 1 3 3 MLU HB2 H 1 2.04 0.02 . . . . . . A 3 MLU HB2 . 31002 1 29 . 1 . 1 3 3 MLU HB3 H 1 1.69 0.02 . . . . . . A 3 MLU HB3 . 31002 1 30 . 1 . 1 3 3 MLU HCN1 H 1 2.82 0.02 . . . . . . A 3 MLU HCN1 . 31002 1 31 . 1 . 1 3 3 MLU HD11 H 1 0.98 0.02 . . . . . . A 3 MLU HD11 . 31002 1 32 . 1 . 1 3 3 MLU HD21 H 1 0.93 0.02 . . . . . . A 3 MLU HD21 . 31002 1 33 . 1 . 1 3 3 MLU HG H 1 1.45 0.02 . . . . . . A 3 MLU HG . 31002 1 34 . 1 . 1 4 4 DVA H H 1 7.48 0.02 . . . . . . A 4 DVA H . 31002 1 35 . 1 . 1 4 4 DVA C C 13 171.2 0.2 . . . . . . A 4 DVA C . 31002 1 36 . 1 . 1 4 4 DVA N N 15 113.3 0.2 . . . . . . A 4 DVA N . 31002 1 37 . 1 . 1 4 4 DVA CA C 13 60.3 0.2 . . . . . . A 4 DVA CA . 31002 1 38 . 1 . 1 4 4 DVA CB C 13 30.8 0.2 . . . . . . A 4 DVA CB . 31002 1 39 . 1 . 1 4 4 DVA CG1 C 13 18.1 0.2 . . . . . . A 4 DVA CG1 . 31002 1 40 . 1 . 1 4 4 DVA CG2 C 13 19.5 0.2 . . . . . . A 4 DVA CG2 . 31002 1 41 . 1 . 1 4 4 DVA HA H 1 4.39 0.02 . . . . . . A 4 DVA HA . 31002 1 42 . 1 . 1 4 4 DVA HB H 1 2.14 0.02 . . . . . . A 4 DVA HB . 31002 1 43 . 1 . 1 4 4 DVA HG11 H 1 0.93 0.02 . . . . . . A 4 DVA HG11 . 31002 1 44 . 1 . 1 4 4 DVA HG21 H 1 0.97 0.02 . . . . . . A 4 DVA HG21 . 31002 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 31002 _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 7 _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 3.635 7.792 1 U 1.030000E+07 0.000000E+00 e 0 0 0 2 0.908 7.470 1 U 4.400000E+07 0.000000E+00 e 0 0 0 3 0.966 7.469 1 U 2.490000E+07 0.000000E+00 e 0 0 0 4 4.395 7.470 1 U 2.730000E+07 0.000000E+00 e 0 0 0 5 4.533 7.470 1 U 2.430000E+07 0.000000E+00 e 0 0 0 6 4.599 7.467 1 U 1.530000E+07 0.000000E+00 e 0 0 0 7 4.595 7.791 1 U 1.070000E+07 0.000000E+00 e 0 0 0 8 4.531 7.799 1 U 4.110000E+06 0.000000E+00 e 0 0 0 9 3.636 7.469 1 U 2.840000E+06 0.000000E+00 e 0 0 0 10 5.008 7.796 1 U 1.920000E+06 0.000000E+00 e 0 0 0 11 4.391 7.797 1 U 7.150000E+06 0.000000E+00 e 0 0 0 12 2.138 7.795 1 U 2.320000E+07 0.000000E+00 e 0 0 0 13 2.138 7.468 1 U 3.470000E+07 0.000000E+00 e 0 0 0 14 2.817 7.468 1 U 4.050000E+07 0.000000E+00 e 0 0 0 15 1.270 7.797 1 U 7.520000E+07 0.000000E+00 e 0 0 0 16 0.915 7.794 1 U 1.700000E+07 0.000000E+00 e 0 0 0 17 0.967 7.793 1 U 8.000000E+06 0.000000E+00 e 0 0 0 18 1.274 7.468 1 U 6.560000E+06 0.000000E+00 e 0 0 0 19 7.473 7.793 1 U 9.760000E+07 0.000000E+00 e 0 0 0 20 7.791 7.468 1 U 8.820000E+07 0.000000E+00 e 0 0 0 21 5.019 1.270 1 U 2.140000E+07 0.000000E+00 e 0 0 0 22 2.140 0.904 1 U 1.550000E+08 0.000000E+00 e 0 0 0 23 2.139 0.962 1 U 1.270000E+08 0.000000E+00 e 0 0 0 24 2.819 0.907 1 U 3.250000E+07 0.000000E+00 e 0 0 0 25 2.816 0.968 1 U 6.210000E+07 0.000000E+00 e 0 0 0 26 4.390 0.906 1 U 4.420000E+07 0.000000E+00 e 0 0 0 27 4.398 0.966 1 U 4.750000E+07 0.000000E+00 e 0 0 0 28 7.473 0.907 1 U 7.280000E+07 0.000000E+00 e 0 0 0 29 7.471 0.965 1 U 2.810000E+07 0.000000E+00 e 0 0 0 30 7.801 0.907 1 U 2.050000E+07 0.000000E+00 e 0 0 0 31 7.784 0.966 1 U 2.190000E+07 0.000000E+00 e 0 0 0 32 1.685 4.537 1 U 1.410000E+07 0.000000E+00 e 0 0 0 33 1.455 4.542 1 U 1.880000E+07 0.000000E+00 e 0 0 0 34 0.987 4.541 1 U 1.100000E+07 0.000000E+00 e 0 0 0 35 0.937 4.534 1 U 5.930000E+07 0.000000E+00 e 0 0 0 36 1.922 4.533 1 U 5.000000E+06 0.000000E+00 e 0 0 0 37 2.044 4.534 1 U 6.420000E+07 0.000000E+00 e 0 0 0 38 2.817 4.537 1 U 1.460000E+07 0.000000E+00 e 0 0 0 39 7.472 4.534 1 U 2.380000E+07 0.000000E+00 e 0 0 0 40 7.803 4.534 1 U 5.200000E+06 0.000000E+00 e 0 0 0 41 7.465 4.394 1 U 5.220000E+05 0.000000E+00 e 0 0 0 42 7.789 4.396 1 U 8.850000E+06 0.000000E+00 e 0 0 0 43 7.471 4.598 1 U 1.510000E+07 0.000000E+00 e 0 0 0 44 7.786 4.601 1 U 1.220000E+07 0.000000E+00 e 0 0 0 45 1.690 0.980 1 U 8.750000E+07 0.000000E+00 e 0 0 0 46 1.691 0.932 1 U 2.330000E+07 0.000000E+00 e 0 0 0 47 1.459 0.928 1 U 2.400000E+08 0.000000E+00 e 0 0 0 48 1.458 0.975 1 U 2.540000E+08 0.000000E+00 e 0 0 0 49 2.044 0.982 1 U 7.040000E+07 0.000000E+00 e 0 0 0 50 2.043 0.932 1 U 8.300000E+07 0.000000E+00 e 0 0 0 51 4.537 0.932 1 U 6.610000E+07 0.000000E+00 e 0 0 0 52 4.528 0.982 1 U 1.720000E+07 0.000000E+00 e 0 0 0 53 3.636 2.360 1 U 1.500000E+07 0.000000E+00 e 0 0 0 54 3.774 2.355 1 U 4.190000E+07 0.000000E+00 e 0 0 0 55 3.636 2.075 1 U 1.230000E+07 0.000000E+00 e 0 0 0 56 3.635 1.923 1 U 4.600000E+07 0.000000E+00 e 0 0 0 57 3.772 1.923 1 U 8.030000E+06 0.000000E+00 e 0 0 0 58 3.637 2.003 1 U 6.110000E+06 0.000000E+00 e 0 0 0 59 3.774 2.011 1 U 1.030000E+07 0.000000E+00 e 0 0 0 60 3.778 2.069 1 U 4.450000E+06 0.000000E+00 e 0 0 0 61 2.358 1.921 1 U 1.380000E+08 0.000000E+00 e 0 0 0 62 1.918 2.365 1 U 1.090000E+08 0.000000E+00 e 0 0 0 63 2.053 2.363 1 U 3.620000E+07 0.000000E+00 e 0 0 0 64 2.092 1.919 1 U 1.030000E+07 0.000000E+00 e 0 0 0 65 2.369 2.010 1 U 5.070000E+07 0.000000E+00 e 0 0 0 66 4.597 1.928 1 U 1.690000E+07 0.000000E+00 e 0 0 0 67 4.598 2.013 1 U 2.180000E+07 0.000000E+00 e 0 0 0 68 4.598 2.079 1 U 5.650000E+07 0.000000E+00 e 0 0 0 69 3.773 3.624 1 U 2.380000E+08 0.000000E+00 e 0 0 0 70 3.631 3.775 1 U 2.560000E+08 0.000000E+00 e 0 0 0 71 2.352 3.773 1 U 4.160000E+07 0.000000E+00 e 0 0 0 72 2.356 3.639 1 U 1.180000E+07 0.000000E+00 e 0 0 0 73 2.086 3.631 1 U 1.100000E+07 0.000000E+00 e 0 0 0 74 2.063 3.768 1 U 3.930000E+06 0.000000E+00 e 0 0 0 75 2.003 3.770 1 U 7.700000E+06 0.000000E+00 e 0 0 0 76 1.994 3.637 1 U 6.820000E+06 0.000000E+00 e 0 0 0 77 1.912 3.773 1 U 8.800000E+06 0.000000E+00 e 0 0 0 78 1.925 3.632 1 U 4.960000E+07 0.000000E+00 e 0 0 0 79 1.273 3.768 1 U 6.570000E+06 0.000000E+00 e 0 0 0 80 5.000 3.769 1 U 7.790000E+06 0.000000E+00 e 0 0 0 81 5.004 3.633 1 U 5.110000E+06 0.000000E+00 e 0 0 0 82 7.796 3.632 1 U 6.110000E+06 0.000000E+00 e 0 0 0 83 1.688 2.817 1 U 1.940000E+08 0.000000E+00 e 0 0 0 84 1.458 2.818 1 U 5.050000E+07 0.000000E+00 e 0 0 0 85 0.966 2.817 1 U 7.110000E+07 0.000000E+00 e 0 0 0 86 7.473 2.818 1 U 6.500000E+07 0.000000E+00 e 0 0 0 87 3.634 5.002 1 U 7.760000E+07 0.000000E+00 e 0 0 0 88 3.772 5.002 1 U 7.430000E+07 0.000000E+00 e 0 0 0 89 4.409 5.004 1 U 3.560000E+06 0.000000E+00 e 0 0 0 90 4.597 5.001 1 U 3.860000E+06 0.000000E+00 e 0 0 0 91 1.272 5.009 1 U 9.590000E+07 0.000000E+00 e 0 0 0 92 7.806 4.999 1 U 3.420000E+07 0.000000E+00 e 0 0 0 93 4.603 4.534 1 U 1.980000E+08 0.000000E+00 e 0 0 0 94 4.506 4.599 1 U 2.570000E+08 0.000000E+00 e 0 0 0 95 2.070 4.600 1 U 8.890000E+07 0.000000E+00 e 0 0 0 96 1.996 4.608 1 U 2.320000E+07 0.000000E+00 e 0 0 0 97 1.928 4.598 1 U 3.060000E+07 0.000000E+00 e 0 0 0 98 2.348 4.597 1 U 5.010000E+06 0.000000E+00 e 0 0 0 99 0.934 4.598 1 U 2.660000E+07 0.000000E+00 e 0 0 0 100 1.452 4.596 1 U 5.820000E+06 0.000000E+00 e 0 0 0 101 1.273 4.598 1 U 4.400000E+06 0.000000E+00 e 0 0 0 102 0.989 4.600 1 U 5.000000E+06 0.000000E+00 e 0 0 0 103 2.813 4.601 1 U 7.040000E+06 0.000000E+00 e 0 0 0 104 4.575 3.764 1 U 2.690000E+06 0.000000E+00 e 0 0 0 105 4.590 3.634 1 U 4.450000E+06 0.000000E+00 e 0 0 0 106 4.598 2.819 1 U 1.000000E+07 0.000000E+00 e 0 0 0 107 3.754 4.596 1 U 1.040000E+07 0.000000E+00 e 0 0 0 108 3.639 4.603 1 U 9.440000E+06 0.000000E+00 e 0 0 0 109 0.940 2.350 1 U 1.560000E+07 0.000000E+00 e 0 0 0 110 1.436 2.353 1 U 5.740000E+06 0.000000E+00 e 0 0 0 111 1.436 2.062 1 U 3.690000E+07 0.000000E+00 e 0 0 0 112 0.930 2.044 1 U 3.770000E+07 0.000000E+00 e 0 0 0 113 0.978 2.045 1 U 2.620000E+07 0.000000E+00 e 0 0 0 114 2.816 1.451 1 U 2.270000E+07 0.000000E+00 e 0 0 0 115 2.817 1.687 1 U 9.510000E+07 0.000000E+00 e 0 0 0 116 2.342 1.455 1 U 4.860000E+06 0.000000E+00 e 0 0 0 117 0.961 1.456 1 U 8.550000E+07 0.000000E+00 e 0 0 0 118 4.598 2.348 1 U 1.880000E+06 0.000000E+00 e 0 0 0 119 1.250 3.639 1 U 7.390000E+06 0.000000E+00 e 0 0 0 120 0.961 1.927 1 U 9.840000E+06 0.000000E+00 e 0 0 0 121 0.896 1.927 1 U 9.890000E+06 0.000000E+00 e 0 0 0 122 1.989 2.365 1 U 3.150000E+07 0.000000E+00 e 0 0 0 123 2.046 1.685 1 U 3.320000E+08 0.000000E+00 e 0 0 0 124 1.686 2.049 1 U 2.710000E+08 0.000000E+00 e 0 0 0 125 1.671 1.452 1 U 3.120000E+07 0.000000E+00 e 0 0 0 126 1.445 1.685 1 U 1.500000E+07 0.000000E+00 e 0 0 0 127 0.978 1.686 1 U 5.120000E+07 0.000000E+00 e 0 0 0 128 4.532 1.685 1 U 1.090000E+07 0.000000E+00 e 0 0 0 129 4.538 1.450 1 U 1.350000E+07 0.000000E+00 e 0 0 0 130 7.785 1.271 1 U 8.290000E+07 0.000000E+00 e 0 0 0 131 7.795 2.141 1 U 1.210000E+07 0.000000E+00 e 0 0 0 132 4.392 2.140 1 U 3.920000E+07 0.000000E+00 e 0 0 0 133 7.473 2.138 1 U 2.390000E+07 0.000000E+00 e 0 0 0 134 7.477 3.632 1 U 2.660000E+06 0.000000E+00 e 0 0 0 135 0.901 4.394 1 U 3.780000E+07 0.000000E+00 e 0 0 0 136 0.965 4.394 1 U 6.470000E+07 0.000000E+00 e 0 0 0 137 2.137 4.395 1 U 7.570000E+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 Hz . . . 4.97 . 2 31002 1 2 . . H 1 H . . 9597 Hz . . . 4.967 . 1 31002 1 stop_ save_