data_30999 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30999 _Entry.Title ; Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 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. . . 30999 2 R. Tejero R. . . . 30999 3 G. Montelione G. T. . . 30999 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30999 cis/trans . 30999 'cyclic peptide' . 30999 'de novo design' . 30999 'membrane permeability' . 30999 'non natural amino acids' . 30999 'switch peptides' . 30999 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30999 spectral_peak_list 1 30999 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 30999 '15N chemical shifts' 2 30999 '1H chemical shifts' 28 30999 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' 30999 1 . . 2022-09-08 2022-03-14 original author 'original release' 30999 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7UBE 'BMRB Entry Tracking System' 30999 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30999 _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. . . . 30999 1 2 J. O'Connor J. . . . 30999 1 3 S. Rettie S. . . . 30999 1 4 Y. Huang Y. H. . . 30999 1 5 T. Ramelot T. A. . . 30999 1 6 V. Mulligan V. K. . . 30999 1 7 G. Alpkilic G. G. . . 30999 1 8 J. Palmer J. . . . 30999 1 9 A. Bera A. K. . . 30999 1 10 M. Bick M. . . . 30999 1 11 M. 'Di Piazza' M. . . . 30999 1 12 X. Li X. . . . 30999 1 13 P. Hosseinzadeh P. . . . 30999 1 14 T. Craven T. W. . . 30999 1 15 R. Tejero R. . . . 30999 1 16 A. Lauko A. . . . 30999 1 17 R. Choi R. . . . 30999 1 18 C. Glynn C. . . . 30999 1 19 L. Dong L. L. . . 30999 1 20 R. Griffin R. . . . 30999 1 21 W. 'van Voorhis' W. . . . 30999 1 22 J. Rodriguez J. . . . 30999 1 23 L. Stewart L. . . . 30999 1 24 G. Montelione G. T. . . 30999 1 25 D. Craik D. . . . 30999 1 26 D. Baker D. . . . 30999 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30999 _Assembly.ID 1 _Assembly.Name DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU _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 . . . . . . 30999 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30999 _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 ; XXXLXXXL ; _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 891.190 _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 . DVA . 30999 1 2 . MLE . 30999 1 3 . DPR . 30999 1 4 . LEU . 30999 1 5 . DVA . 30999 1 6 . MLE . 30999 1 7 . DPR . 30999 1 8 . LEU . 30999 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 . DVA 1 1 30999 1 . MLE 2 2 30999 1 . DPR 3 3 30999 1 . LEU 4 4 30999 1 . DVA 5 5 30999 1 . MLE 6 6 30999 1 . DPR 7 7 30999 1 . LEU 8 8 30999 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 30999 _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 . . . . . . . . . . . . . 30999 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 30999 _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' . . . . . . . . . . . . . . . . 30999 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30999 _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 30999 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30999 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 30999 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30999 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30999 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30999 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30999 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 30999 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30999 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 . 30999 DPR CA CA CA CA . C . . R 0 . . . 1 N N . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30999 DPR CB CB CB CB . C . . N 0 . . . 1 N N . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30999 DPR CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30999 DPR CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30999 DPR C C C C . C . . N 0 . . . 1 N N . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30999 DPR O O O O . O . . N 0 . . . 1 N N . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30999 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.393 -0.753 0.180 8 . 30999 DPR H H H HT1 . H . . N 0 . . . 1 N Y . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30999 DPR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30999 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30999 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30999 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30999 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30999 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30999 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30999 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30999 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 . 30999 DPR 2 . SING N CD N N 2 . 30999 DPR 3 . SING N H N N 3 . 30999 DPR 4 . SING CA CB N N 4 . 30999 DPR 5 . SING CA C N N 5 . 30999 DPR 6 . SING CA HA N N 6 . 30999 DPR 7 . SING CB CG N N 7 . 30999 DPR 8 . SING CB HB2 N N 8 . 30999 DPR 9 . SING CB HB3 N N 9 . 30999 DPR 10 . SING CG CD N N 10 . 30999 DPR 11 . SING CG HG2 N N 11 . 30999 DPR 12 . SING CG HG3 N N 12 . 30999 DPR 13 . SING CD HD2 N N 13 . 30999 DPR 14 . SING CD HD3 N N 14 . 30999 DPR 15 . DOUB C O N N 15 . 30999 DPR 16 . SING C OXT N N 16 . 30999 DPR 17 . SING OXT HXT N N 17 . 30999 DPR stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 30999 _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 30999 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30999 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30999 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 30999 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 30999 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 30999 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 30999 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 30999 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 30999 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 . 30999 DVA CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 30999 DVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 30999 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 30999 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 30999 DVA C C C C . C . . N 0 . . . 1 N N . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 30999 DVA O O O O . O . . N 0 . . . 1 N N . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 30999 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 30999 DVA H H H 1HN . H . . N 0 . . . 1 N N . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 30999 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 30999 DVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 30999 DVA HB HB HB HB . H . . N 0 . . . 1 N N . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 30999 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 N N . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 30999 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 N N . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 30999 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 N N . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 30999 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 30999 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 30999 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 30999 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 30999 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 . 30999 DVA 2 . SING N H N N 2 . 30999 DVA 3 . SING N H2 N N 3 . 30999 DVA 4 . SING CA CB N N 4 . 30999 DVA 5 . SING CA C N N 5 . 30999 DVA 6 . SING CA HA N N 6 . 30999 DVA 7 . SING CB CG1 N N 7 . 30999 DVA 8 . SING CB CG2 N N 8 . 30999 DVA 9 . SING CB HB N N 9 . 30999 DVA 10 . SING CG1 HG11 N N 10 . 30999 DVA 11 . SING CG1 HG12 N N 11 . 30999 DVA 12 . SING CG1 HG13 N N 12 . 30999 DVA 13 . SING CG2 HG21 N N 13 . 30999 DVA 14 . SING CG2 HG22 N N 14 . 30999 DVA 15 . SING CG2 HG23 N N 15 . 30999 DVA 16 . DOUB C O N N 16 . 30999 DVA 17 . SING C OXT N N 17 . 30999 DVA 18 . SING OXT HXT N N 18 . 30999 DVA stop_ save_ save_chem_comp_MLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLE _Chem_comp.Entry_ID 30999 _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 30999 MLE CC(C)C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30999 MLE CN[C@@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 30999 MLE CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 30999 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 30999 MLE O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 30999 MLE XJODGRWDFZVTKW-LURJTMIESA-N InChIKey InChI 1.03 30999 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 30999 MLE N-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 30999 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 . 30999 MLE CN CN CN CN . C . . N 0 . . . 1 N N . . . . 50.979 . 48.816 . 16.164 . -1.155 -2.413 0.354 2 . 30999 MLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 52.977 . 47.516 . 17.110 . -0.394 -0.122 0.163 3 . 30999 MLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 52.370 . 46.213 . 16.570 . 0.777 0.659 -0.436 4 . 30999 MLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 51.273 . 45.532 . 17.410 . 2.086 -0.071 -0.132 5 . 30999 MLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 50.705 . 44.360 . 16.658 . 3.241 0.631 -0.850 6 . 30999 MLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 51.839 . 45.133 . 18.760 . 2.340 -0.058 1.376 7 . 30999 MLE C C C C . C . . N 0 . . . 1 N N . . . . 54.055 . 48.096 . 16.204 . -1.667 0.665 -0.014 8 . 30999 MLE O O O O . O . . N 0 . . . 1 N N . . . . 53.968 . 49.218 . 15.705 . -2.364 0.475 -0.982 9 . 30999 MLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 55.144 . 47.362 . 15.998 . -2.025 1.577 0.903 10 . 30999 MLE H H H HN . H . . N 0 . . . 1 N Y . . . . 52.262 . 49.288 . 17.662 . 0.378 -1.742 -0.845 11 . 30999 MLE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 50.198 . 49.510 . 16.508 . -0.510 -2.609 1.211 12 . 30999 MLE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 51.586 . 49.303 . 15.386 . -2.115 -2.032 0.701 13 . 30999 MLE HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 50.509 . 47.912 . 15.750 . -1.311 -3.337 -0.203 14 . 30999 MLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 53.509 . 47.325 . 18.054 . -0.214 -0.287 1.226 15 . 30999 MLE HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 51.922 . 46.451 . 15.594 . 0.647 0.737 -1.516 16 . 30999 MLE HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 53.195 . 45.491 . 16.479 . 0.808 1.658 -0.001 17 . 30999 MLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 50.446 . 46.234 . 17.592 . 2.017 -1.102 -0.480 18 . 30999 MLE HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 N N . . . . 49.923 . 43.879 . 17.264 . 4.160 0.065 -0.700 19 . 30999 MLE HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 N N . . . . 50.271 . 44.709 . 15.709 . 3.022 0.694 -1.916 20 . 30999 MLE HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 N N . . . . 51.506 . 43.635 . 16.451 . 3.363 1.636 -0.444 21 . 30999 MLE HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 N N . . . . 51.054 . 44.647 . 19.358 . 1.518 -0.558 1.888 22 . 30999 MLE HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 N N . . . . 52.675 . 44.433 . 18.615 . 3.273 -0.578 1.593 23 . 30999 MLE HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 N N . . . . 52.198 . 46.030 . 19.286 . 2.410 0.973 1.724 24 . 30999 MLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 55.752 . 47.844 . 15.450 . -2.850 2.057 0.746 25 . 30999 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 . 30999 MLE 2 . SING N CA N N 2 . 30999 MLE 3 . SING N H N N 3 . 30999 MLE 4 . SING CN HN1 N N 4 . 30999 MLE 5 . SING CN HN2 N N 5 . 30999 MLE 6 . SING CN HN3 N N 6 . 30999 MLE 7 . SING CA CB N N 7 . 30999 MLE 8 . SING CA C N N 8 . 30999 MLE 9 . SING CA HA N N 9 . 30999 MLE 10 . SING CB CG N N 10 . 30999 MLE 11 . SING CB HB2 N N 11 . 30999 MLE 12 . SING CB HB3 N N 12 . 30999 MLE 13 . SING CG CD1 N N 13 . 30999 MLE 14 . SING CG CD2 N N 14 . 30999 MLE 15 . SING CG HG N N 15 . 30999 MLE 16 . SING CD1 HD11 N N 16 . 30999 MLE 17 . SING CD1 HD12 N N 17 . 30999 MLE 18 . SING CD1 HD13 N N 18 . 30999 MLE 19 . SING CD2 HD21 N N 19 . 30999 MLE 20 . SING CD2 HD22 N N 20 . 30999 MLE 21 . SING CD2 HD23 N N 21 . 30999 MLE 22 . DOUB C O N N 22 . 30999 MLE 23 . SING C OXT N N 23 . 30999 MLE 24 . SING OXT HXT N N 24 . 30999 MLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30999 _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 . . . 30999 1 2 TMS 'natural abundance' . . . . . . 0.03 . . % 0.003 . . . 30999 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 30999 _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' 30999 1 pressure 1 . atm 30999 1 temperature 293 1 K 30999 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30999 _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' . . 30999 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30999 1 'structure calculation' . 30999 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30999 _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' . . 30999 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30999 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30999 _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' . . 30999 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30999 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30999 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30999 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30999 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30999 _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' . . 30999 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30999 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 30999 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CP-TCI - Pharaoh - RPI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30999 _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' . 600 . . . 30999 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 30999 _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 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30999 1 2 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30999 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30999 1 4 '2D 1H-13C HSQC-ed' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30999 1 5 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30999 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30999 1 7 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30999 1 8 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30999 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 30999 _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 . . . . . 30999 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30999 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30999 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 30999 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30999 1 2 '1D 1H' . . . 30999 1 3 '2D 1H-1H TOCSY' . . . 30999 1 4 '2D 1H-13C HSQC-ed' . . . 30999 1 5 '2D DQF-COSY' . . . 30999 1 6 '2D 1H-15N HSQC' . . . 30999 1 7 '2D 1H-13C HMBC' . . . 30999 1 8 '2D 1H-13C HSQC-TOCSY' . . . 30999 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 DVA H1 H 1 8.57 0.02 . . . . . . A 1 DVA H1 . 30999 1 2 . 1 . 1 1 1 DVA N N 15 121.0 0.2 . . . . . . A 1 DVA N . 30999 1 3 . 1 . 1 1 1 DVA CA C 13 54.8 0.2 . . . . . . A 1 DVA CA . 30999 1 4 . 1 . 1 1 1 DVA CB C 13 30.3 0.2 . . . . . . A 1 DVA CB . 30999 1 5 . 1 . 1 1 1 DVA CG1 C 13 19.2 0.2 . . . . . . A 1 DVA CG1 . 30999 1 6 . 1 . 1 1 1 DVA CG2 C 13 19.1 0.2 . . . . . . A 1 DVA CG2 . 30999 1 7 . 1 . 1 1 1 DVA HA H 1 4.34 0.02 . . . . . . A 1 DVA HA . 30999 1 8 . 1 . 1 1 1 DVA HB H 1 2.00 0.02 . . . . . . A 1 DVA HB . 30999 1 9 . 1 . 1 1 1 DVA HG11 H 1 0.86 0.02 . . . . . . A 1 DVA HG11 . 30999 1 10 . 1 . 1 1 1 DVA HG21 H 1 0.89 0.02 . . . . . . A 1 DVA HG21 . 30999 1 11 . 1 . 1 2 2 MLE CA C 13 52.6 0.2 . . . . . . A 2 MLE CA . 30999 1 12 . 1 . 1 2 2 MLE CB C 13 37.7 0.2 . . . . . . A 2 MLE CB . 30999 1 13 . 1 . 1 2 2 MLE CD1 C 13 23.9 0.2 . . . . . . A 2 MLE CD1 . 30999 1 14 . 1 . 1 2 2 MLE CD2 C 13 22.5 0.2 . . . . . . A 2 MLE CD2 . 30999 1 15 . 1 . 1 2 2 MLE CG C 13 24.3 0.2 . . . . . . A 2 MLE CG . 30999 1 16 . 1 . 1 2 2 MLE CN C 13 30.9 0.2 . . . . . . A 2 MLE CN . 30999 1 17 . 1 . 1 2 2 MLE HA H 1 5.35 0.02 . . . . . . A 2 MLE HA . 30999 1 18 . 1 . 1 2 2 MLE HB2 H 1 1.52 0.02 . . . . . . A 2 MLE HB2 . 30999 1 19 . 1 . 1 2 2 MLE HD11 H 1 0.90 0.02 . . . . . . A 2 MLE HD11 . 30999 1 20 . 1 . 1 2 2 MLE HD21 H 1 0.87 0.02 . . . . . . A 2 MLE HD21 . 30999 1 21 . 1 . 1 2 2 MLE HG H 1 1.39 0.02 . . . . . . A 2 MLE HG . 30999 1 22 . 1 . 1 2 2 MLE HN1 H 1 3.01 0.02 . . . . . . A 2 MLE HN1 . 30999 1 23 . 1 . 1 3 3 DPR CA C 13 61.0 0.2 . . . . . . A 3 DPR CA . 30999 1 24 . 1 . 1 3 3 DPR CB C 13 28.4 0.2 . . . . . . A 3 DPR CB . 30999 1 25 . 1 . 1 3 3 DPR CD C 13 47.3 0.2 . . . . . . A 3 DPR CD . 30999 1 26 . 1 . 1 3 3 DPR CG C 13 25.2 0.2 . . . . . . A 3 DPR CG . 30999 1 27 . 1 . 1 3 3 DPR HA H 1 4.31 0.02 . . . . . . A 3 DPR HA . 30999 1 28 . 1 . 1 3 3 DPR HB2 H 1 2.01 0.02 . . . . . . A 3 DPR HB2 . 30999 1 29 . 1 . 1 3 3 DPR HB3 H 1 1.74 0.02 . . . . . . A 3 DPR HB3 . 30999 1 30 . 1 . 1 3 3 DPR HD2 H 1 3.48 0.02 . . . . . . A 3 DPR HD2 . 30999 1 31 . 1 . 1 3 3 DPR HD3 H 1 3.02 0.02 . . . . . . A 3 DPR HD3 . 30999 1 32 . 1 . 1 3 3 DPR HG2 H 1 1.69 0.02 . . . . . . A 3 DPR HG2 . 30999 1 33 . 1 . 1 4 4 LEU H H 1 7.04 0.02 . . . . . . A 4 LEU H . 30999 1 34 . 1 . 1 4 4 LEU HA H 1 4.54 0.02 . . . . . . A 4 LEU HA . 30999 1 35 . 1 . 1 4 4 LEU HB2 H 1 1.36 0.02 . . . . . . A 4 LEU HB2 . 30999 1 36 . 1 . 1 4 4 LEU HB3 H 1 1.36 0.02 . . . . . . A 4 LEU HB3 . 30999 1 37 . 1 . 1 4 4 LEU HG H 1 1.58 0.02 . . . . . . A 4 LEU HG . 30999 1 38 . 1 . 1 4 4 LEU HD11 H 1 0.83 0.02 . . . . . . A 4 LEU HD11 . 30999 1 39 . 1 . 1 4 4 LEU HD12 H 1 0.83 0.02 . . . . . . A 4 LEU HD12 . 30999 1 40 . 1 . 1 4 4 LEU HD13 H 1 0.83 0.02 . . . . . . A 4 LEU HD13 . 30999 1 41 . 1 . 1 4 4 LEU HD21 H 1 0.87 0.02 . . . . . . A 4 LEU HD21 . 30999 1 42 . 1 . 1 4 4 LEU HD22 H 1 0.87 0.02 . . . . . . A 4 LEU HD22 . 30999 1 43 . 1 . 1 4 4 LEU HD23 H 1 0.87 0.02 . . . . . . A 4 LEU HD23 . 30999 1 44 . 1 . 1 4 4 LEU CA C 13 50.5 0.2 . . . . . . A 4 LEU CA . 30999 1 45 . 1 . 1 4 4 LEU CB C 13 43.4 0.2 . . . . . . A 4 LEU CB . 30999 1 46 . 1 . 1 4 4 LEU CG C 13 24.3 0.2 . . . . . . A 4 LEU CG . 30999 1 47 . 1 . 1 4 4 LEU CD1 C 13 23.6 0.2 . . . . . . A 4 LEU CD1 . 30999 1 48 . 1 . 1 4 4 LEU CD2 C 13 22.5 0.2 . . . . . . A 4 LEU CD2 . 30999 1 49 . 1 . 1 4 4 LEU N N 15 113.4 0.2 . . . . . . A 4 LEU N . 30999 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 30999 _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 1H-1H 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 # Number of peaks 133 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 3.014 8.571 1 U 4.54e+06 0 e 0 0 0 0 2 4.311 7.032 1 U 5.96e+06 0 e 0 0 0 0 3 4.335 8.572 1 U 2.31e+07 0 e 0 0 0 0 4 4.539 7.037 1 U 1.36e+07 0 e 0 0 0 0 5 0.864 4.536 1 U 6.25e+06 0 e 0 0 0 0 6 0.812 4.538 1 U 1.01e+06 0 e 0 0 0 0 7 1.360 4.535 1 U 1.79e+07 0 e 0 0 0 0 8 1.576 4.541 1 U 4.21e+06 0 e 0 0 0 0 9 2.860 4.536 1 U 1.26e+06 0 e 0 0 0 0 10 3.014 4.536 1 U 2.57e+06 0 e 0 0 0 0 11 7.034 4.546 1 U 5.62e+06 0 e 0 0 0 0 12 7.039 4.312 1 U 8.54e+06 0 e 0 0 0 0 13 8.573 4.536 1 U 3.56e+07 0 e 0 0 0 0 14 8.574 4.341 1 U 1.29e+07 0 e 0 0 0 0 15 7.039 8.570 1 U 2.45e+06 0 e 0 0 0 0 16 5.352 8.570 1 U 4.83e+05 0 e 0 0 0 0 17 4.537 8.570 1 U 3.07e+07 0 e 0 0 0 0 18 3.477 8.577 1 U 9.57e+05 0 e 0 0 0 0 19 1.994 8.570 1 U 9.81e+06 0 e 0 0 0 0 20 1.358 8.570 1 U 4.17e+06 0 e 0 0 0 0 21 0.894 8.570 1 U 8.74e+06 0 e 0 0 0 0 22 0.863 8.570 1 U 3.02e+06 0 e 0 0 0 0 23 5.344 7.033 1 U 9.97e+05 0 e 0 0 0 0 24 3.477 7.032 1 U 1.28e+06 0 e 0 0 0 0 25 3.014 7.032 1 U 1.83e+07 0 e 0 0 0 0 26 2.027 7.045 1 U 6.8e+05 0 e 0 0 0 0 27 1.738 7.032 1 U 1.86e+06 0 e 0 0 0 0 28 1.681 7.045 1 U 1.36e+06 0 e 0 0 0 0 29 1.574 7.044 1 U 2.06e+06 0 e 0 0 0 0 30 1.354 7.046 1 U 5.59e+06 0 e 0 0 0 0 31 0.873 7.032 1 U 7.1e+05 0 e 0 0 0 0 32 0.840 7.032 1 U 7.44e+05 0 e 0 0 0 0 33 1.993 4.336 1 U 9.28e+06 0 e 0 0 0 0 34 1.993 0.860 1 U 1.41e+07 0 e 0 0 0 0 35 1.992 0.898 1 U 1.54e+07 0 e 0 0 0 0 36 3.013 0.856 1 U 1.81e+07 0 e 0 0 0 0 37 3.013 0.892 1 U 1.05e+07 0 e 0 0 0 0 38 3.476 0.886 1 U 1.51e+06 0 e 0 0 0 0 39 4.335 0.893 1 U 1.3e+07 0 e 0 0 0 0 40 4.335 0.856 1 U 1.2e+07 0 e 0 0 0 0 41 4.537 0.863 1 U 5.79e+06 0 e 0 0 0 0 42 5.345 0.884 1 U 9.9e+06 0 e 0 0 0 0 43 8.573 0.895 1 U 1.02e+07 0 e 0 0 0 0 44 8.574 0.860 1 U 3.6e+06 0 e 0 0 0 0 45 7.040 0.861 1 U 1.13e+06 0 e 0 0 0 0 46 7.039 0.840 1 U 1.01e+06 0 e 0 0 0 0 47 1.363 0.840 1 U 3.72e+06 0 e 0 0 0 0 48 1.364 0.861 1 U 4.25e+06 0 e 0 0 0 0 49 0.885 5.346 1 U 1.01e+07 0 e 0 0 0 0 50 0.860 5.347 1 U 1.73e+06 0 e 0 0 0 0 51 4.307 1.734 1 U 1.61e+06 0 e 0 0 0 0 52 4.316 2.016 1 U 3.5e+06 0 e 0 0 0 0 53 7.039 1.577 1 U 3.02e+06 0 e 0 0 0 0 54 7.039 1.680 1 U 2.04e+06 0 e 0 0 0 0 55 7.040 1.737 1 U 2.22e+06 0 e 0 0 0 0 56 7.039 1.356 1 U 6.63e+06 0 e 0 0 0 0 57 7.040 2.027 1 U 7.79e+05 0 e 0 0 0 0 58 4.307 1.691 1 U 8.33e+05 0 e 0 0 0 0 59 3.477 1.687 1 U 3.55e+06 0 e 0 0 0 0 60 3.022 1.678 1 U 9.53e+06 0 e 0 0 0 0 61 3.478 2.018 1 U 2.49e+06 0 e 0 0 0 0 62 3.013 2.000 1 U 4.46e+06 0 e 0 0 0 0 63 3.475 1.733 1 U 4.3e+06 0 e 0 0 0 0 64 3.020 1.737 1 U 4.37e+06 0 e 0 0 0 0 65 2.014 1.680 1 U 3.64e+06 0 e 0 0 0 0 66 2.014 1.739 1 U 1.88e+07 0 e 0 0 0 0 67 1.727 2.023 1 U 1.97e+07 0 e 0 0 0 0 68 1.699 2.020 1 U 8.75e+06 0 e 0 0 0 0 69 0.898 1.990 1 U 1.64e+07 0 e 0 0 0 0 70 0.858 1.993 1 U 1.55e+07 0 e 0 0 0 0 71 4.536 1.355 1 U 1.22e+07 0 e 0 0 0 0 72 5.344 1.522 1 U 2.13e+07 0 e 0 0 0 0 73 8.573 1.357 1 U 4.72e+06 0 e 0 0 0 0 74 8.573 1.994 1 U 1.19e+07 0 e 0 0 0 0 75 3.013 1.523 1 U 2.31e+07 0 e 0 0 0 0 76 3.013 1.362 1 U 6.52e+06 0 e 0 0 0 0 77 3.477 1.521 1 U 1.57e+06 0 e 0 0 0 0 78 4.334 1.354 1 U 1.07e+06 0 e 0 0 0 0 79 4.323 1.525 1 U 8.02e+05 0 e 0 0 0 0 80 5.351 1.385 1 U -1.57e+06 0 e 0 0 0 0 81 5.348 4.314 1 U 1.11e+06 0 e 0 0 0 0 82 3.013 4.336 1 U 8.45e+07 0 e 0 0 0 0 83 3.470 4.317 1 U 1.26e+06 0 e 0 0 0 0 84 1.359 4.335 1 U 1.28e+06 0 e 0 0 0 0 85 0.856 4.336 1 U 1.55e+07 0 e 0 0 0 0 86 0.894 4.336 1 U 1.3e+07 0 e 0 0 0 0 87 3.016 5.347 1 U 1.35e+07 0 e 0 0 0 0 88 3.478 5.347 1 U 3.04e+07 0 e 0 0 0 0 89 1.707 5.347 1 U 1.11e+06 0 e 0 0 0 0 90 1.745 5.350 1 U 1.19e+06 0 e 0 0 0 0 91 1.689 4.311 1 U 3.52e+06 0 e 0 0 0 0 92 1.741 4.309 1 U 8.94e+06 0 e 0 0 0 0 93 1.736 4.536 1 U 6.64e+05 0 e 0 0 0 0 94 1.997 4.534 1 U 5.73e+05 0 e 0 0 0 0 95 1.523 4.320 1 U 9.73e+05 0 e 0 0 0 0 96 1.578 4.310 1 U 7.11e+05 0 e 0 0 0 0 97 0.855 3.012 1 U 2.24e+07 0 e 0 0 0 0 98 0.894 3.012 1 U 1.01e+07 0 e 0 0 0 0 99 1.361 3.012 1 U 7.49e+06 0 e 0 0 0 0 100 1.523 3.012 1 U 3.2e+07 0 e 0 0 0 0 101 1.677 3.017 1 U 6.84e+06 0 e 0 0 0 0 102 1.747 3.022 1 U 6.27e+06 0 e 0 0 0 0 103 1.994 3.012 1 U 4.88e+06 0 e 0 0 0 0 104 2.022 3.473 1 U 1.97e+06 0 e 0 0 0 0 105 1.706 3.480 1 U 6.95e+06 0 e 0 0 0 0 106 1.524 3.485 1 U 1.33e+06 0 e 0 0 0 0 107 3.023 3.479 1 U 8.96e+07 0 e 0 0 0 0 108 3.478 3.021 1 U 8.37e+07 0 e 0 0 0 0 109 4.335 3.012 1 U 9.01e+07 0 e 0 0 0 0 110 4.538 3.012 1 U 2.74e+06 0 e 0 0 0 0 111 4.344 3.475 1 U 8.97e+05 0 e 0 0 0 0 112 5.346 3.013 1 U 1.41e+07 0 e 0 0 0 0 113 5.345 3.480 1 U 2.83e+07 0 e 0 0 0 0 114 7.040 3.012 1 U 2.47e+07 0 e 0 0 0 0 115 8.574 3.012 1 U 6.04e+06 0 e 0 0 0 0 116 4.321 5.347 1 U 9.22e+05 0 e 0 0 0 0 117 8.573 7.046 1 U 2.14e+06 0 e 0 0 0 0 118 7.040 5.346 1 U 1.17e+06 0 e 0 0 0 0 119 8.573 5.348 1 U 5.87e+05 0 e 0 0 0 0 120 2.031 4.307 1 U 1.14e+07 0 e 0 0 0 0 121 1.574 8.580 1 U 5.04e+05 0 e 0 0 0 0 122 1.745 8.568 1 U 3.38e+05 0 e 0 0 0 0 123 8.568 3.490 1 U 9.05e+05 0 e 0 0 0 0 124 8.565 1.736 1 U 4.1e+05 0 e 0 0 0 0 125 8.574 1.579 1 U 4.03e+05 0 e 0 0 0 0 126 8.574 1.685 1 U 4.45e+05 0 e 0 0 0 0 127 2.671 0.248 1 U -2.55e+04 0 e 0 0 0 0 128 3.031 1.362 1 U 4.5e+05 0 e 0 0 0 0 129 3.475 4.540 1 U 4.66e+05 0 e 0 0 0 0 130 1.524 0.894 1 U 7.84e+06 0 e 0 0 0 0 131 0.897 1.519 1 U 8.26e+06 0 e 0 0 0 0 132 0.900 1.383 1 U 1.88e+07 0 e 0 0 0 0 133 1.389 0.903 1 U 1.45e+07 0 e 0 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 . . 7211.5 Hz . . . 4.97 . 2 30999 1 2 . . H 1 H . . 6596 Hz . . . 4.97 . 1 30999 1 stop_ save_