data_31003 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31003 _Entry.Title ; Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 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. . . 31003 2 R. Tejero R. . . . 31003 3 G. Montelione G. T. . . 31003 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31003 cis/trans . 31003 'cyclic peptide' . 31003 'de novo design' . 31003 'membrane permeability' . 31003 'non natural amino acids' . 31003 'switch peptides' . 31003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31003 spectral_peak_list 1 31003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 67 31003 '15N chemical shifts' 6 31003 '1H chemical shifts' 90 31003 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' 31003 1 . . 2022-09-08 2022-03-14 original author 'original release' 31003 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7UBI 'BMRB Entry Tracking System' 31003 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31003 _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. . . . 31003 1 2 J. O'Connor J. . . . 31003 1 3 S. Rettie S. . . . 31003 1 4 Y. Huang Y. H. . . 31003 1 5 T. Ramelot T. A. . . 31003 1 6 V. Mulligan V. K. . . 31003 1 7 G. Alpkilic G. G. . . 31003 1 8 J. Palmer J. . . . 31003 1 9 A. Bera A. K. . . 31003 1 10 M. Bick M. . . . 31003 1 11 M. 'Di Piazza' M. . . . 31003 1 12 X. Li X. . . . 31003 1 13 P. Hosseinzadeh P. . . . 31003 1 14 T. Craven T. W. . . 31003 1 15 R. Tejero R. . . . 31003 1 16 A. Lauko A. . . . 31003 1 17 R. Choi R. . . . 31003 1 18 C. Glynn C. . . . 31003 1 19 L. Dong L. L. . . 31003 1 20 R. Griffin R. . . . 31003 1 21 W. 'van Voorhis' W. . . . 31003 1 22 J. Rodriguez J. . . . 31003 1 23 L. Stewart L. . . . 31003 1 24 G. Montelione G. T. . . 31003 1 25 D. Craik D. . . . 31003 1 26 D. Baker D. . . . 31003 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31003 _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 . . . . . . 31003 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31003 _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,B _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 . 31003 1 2 . MLE . 31003 1 3 . DPR . 31003 1 4 . LEU . 31003 1 5 . DVA . 31003 1 6 . MLE . 31003 1 7 . DPR . 31003 1 8 . LEU . 31003 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 31003 1 . MLE 2 2 31003 1 . DPR 3 3 31003 1 . LEU 4 4 31003 1 . DVA 5 5 31003 1 . MLE 6 6 31003 1 . DPR 7 7 31003 1 . LEU 8 8 31003 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 31003 _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 . . . . . . . . . . . . . 31003 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 31003 _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' . . . . . . . . . . . . . . . . 31003 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 31003 _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 31003 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31003 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 31003 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 31003 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 31003 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 31003 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 31003 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 31003 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 31003 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 . 31003 DPR CA CA CA CA . C . . R 0 . . . 1 N N . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 31003 DPR CB CB CB CB . C . . N 0 . . . 1 N N . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 31003 DPR CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 31003 DPR CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 31003 DPR C C C C . C . . N 0 . . . 1 N N . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 31003 DPR O O O O . O . . N 0 . . . 1 N N . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 31003 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.393 -0.753 0.180 8 . 31003 DPR H H H HT1 . H . . N 0 . . . 1 N Y . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 31003 DPR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 31003 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 31003 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 31003 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 31003 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 31003 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 31003 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 31003 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -3.237 -0.500 -0.219 17 . 31003 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 . 31003 DPR 2 . SING N CD N N 2 . 31003 DPR 3 . SING N H N N 3 . 31003 DPR 4 . SING CA CB N N 4 . 31003 DPR 5 . SING CA C N N 5 . 31003 DPR 6 . SING CA HA N N 6 . 31003 DPR 7 . SING CB CG N N 7 . 31003 DPR 8 . SING CB HB2 N N 8 . 31003 DPR 9 . SING CB HB3 N N 9 . 31003 DPR 10 . SING CG CD N N 10 . 31003 DPR 11 . SING CG HG2 N N 11 . 31003 DPR 12 . SING CG HG3 N N 12 . 31003 DPR 13 . SING CD HD2 N N 13 . 31003 DPR 14 . SING CD HD3 N N 14 . 31003 DPR 15 . DOUB C O N N 15 . 31003 DPR 16 . SING C OXT N N 16 . 31003 DPR 17 . SING OXT HXT N N 17 . 31003 DPR stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 31003 _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 31003 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31003 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31003 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 31003 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 31003 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 31003 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 31003 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 31003 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 31003 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 . 31003 DVA CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 31003 DVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 31003 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 31003 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 31003 DVA C C C C . C . . N 0 . . . 1 N N . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 31003 DVA O O O O . O . . N 0 . . . 1 N N . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 31003 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 31003 DVA H H H 1HN . H . . N 0 . . . 1 N N . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 31003 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 31003 DVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 31003 DVA HB HB HB HB . H . . N 0 . . . 1 N N . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 31003 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 N N . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 31003 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 N N . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 31003 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 N N . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 31003 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 31003 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 31003 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 31003 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 31003 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 . 31003 DVA 2 . SING N H N N 2 . 31003 DVA 3 . SING N H2 N N 3 . 31003 DVA 4 . SING CA CB N N 4 . 31003 DVA 5 . SING CA C N N 5 . 31003 DVA 6 . SING CA HA N N 6 . 31003 DVA 7 . SING CB CG1 N N 7 . 31003 DVA 8 . SING CB CG2 N N 8 . 31003 DVA 9 . SING CB HB N N 9 . 31003 DVA 10 . SING CG1 HG11 N N 10 . 31003 DVA 11 . SING CG1 HG12 N N 11 . 31003 DVA 12 . SING CG1 HG13 N N 12 . 31003 DVA 13 . SING CG2 HG21 N N 13 . 31003 DVA 14 . SING CG2 HG22 N N 14 . 31003 DVA 15 . SING CG2 HG23 N N 15 . 31003 DVA 16 . DOUB C O N N 16 . 31003 DVA 17 . SING C OXT N N 17 . 31003 DVA 18 . SING OXT HXT N N 18 . 31003 DVA stop_ save_ save_chem_comp_MLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLE _Chem_comp.Entry_ID 31003 _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 31003 MLE CC(C)C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31003 MLE CN[C@@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 31003 MLE CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 31003 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 31003 MLE O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 31003 MLE XJODGRWDFZVTKW-LURJTMIESA-N InChIKey InChI 1.03 31003 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 31003 MLE N-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 31003 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 . 31003 MLE CN CN CN CN . C . . N 0 . . . 1 N N . . . . 50.979 . 48.816 . 16.164 . -1.155 -2.413 0.354 2 . 31003 MLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 52.977 . 47.516 . 17.110 . -0.394 -0.122 0.163 3 . 31003 MLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 52.370 . 46.213 . 16.570 . 0.777 0.659 -0.436 4 . 31003 MLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 51.273 . 45.532 . 17.410 . 2.086 -0.071 -0.132 5 . 31003 MLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 50.705 . 44.360 . 16.658 . 3.241 0.631 -0.850 6 . 31003 MLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 51.839 . 45.133 . 18.760 . 2.340 -0.058 1.376 7 . 31003 MLE C C C C . C . . N 0 . . . 1 N N . . . . 54.055 . 48.096 . 16.204 . -1.667 0.665 -0.014 8 . 31003 MLE O O O O . O . . N 0 . . . 1 N N . . . . 53.968 . 49.218 . 15.705 . -2.364 0.475 -0.982 9 . 31003 MLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 55.144 . 47.362 . 15.998 . -2.025 1.577 0.903 10 . 31003 MLE H H H HN . H . . N 0 . . . 1 N Y . . . . 52.262 . 49.288 . 17.662 . 0.378 -1.742 -0.845 11 . 31003 MLE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 50.198 . 49.510 . 16.508 . -0.510 -2.609 1.211 12 . 31003 MLE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 51.586 . 49.303 . 15.386 . -2.115 -2.032 0.701 13 . 31003 MLE HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 50.509 . 47.912 . 15.750 . -1.311 -3.337 -0.203 14 . 31003 MLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 53.509 . 47.325 . 18.054 . -0.214 -0.287 1.226 15 . 31003 MLE HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 51.922 . 46.451 . 15.594 . 0.647 0.737 -1.516 16 . 31003 MLE HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 53.195 . 45.491 . 16.479 . 0.808 1.658 -0.001 17 . 31003 MLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 50.446 . 46.234 . 17.592 . 2.017 -1.102 -0.480 18 . 31003 MLE HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 N N . . . . 49.923 . 43.879 . 17.264 . 4.160 0.065 -0.700 19 . 31003 MLE HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 N N . . . . 50.271 . 44.709 . 15.709 . 3.022 0.694 -1.916 20 . 31003 MLE HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 N N . . . . 51.506 . 43.635 . 16.451 . 3.363 1.636 -0.444 21 . 31003 MLE HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 N N . . . . 51.054 . 44.647 . 19.358 . 1.518 -0.558 1.888 22 . 31003 MLE HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 N N . . . . 52.675 . 44.433 . 18.615 . 3.273 -0.578 1.593 23 . 31003 MLE HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 N N . . . . 52.198 . 46.030 . 19.286 . 2.410 0.973 1.724 24 . 31003 MLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 55.752 . 47.844 . 15.450 . -2.850 2.057 0.746 25 . 31003 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 . 31003 MLE 2 . SING N CA N N 2 . 31003 MLE 3 . SING N H N N 3 . 31003 MLE 4 . SING CN HN1 N N 4 . 31003 MLE 5 . SING CN HN2 N N 5 . 31003 MLE 6 . SING CN HN3 N N 6 . 31003 MLE 7 . SING CA CB N N 7 . 31003 MLE 8 . SING CA C N N 8 . 31003 MLE 9 . SING CA HA N N 9 . 31003 MLE 10 . SING CB CG N N 10 . 31003 MLE 11 . SING CB HB2 N N 11 . 31003 MLE 12 . SING CB HB3 N N 12 . 31003 MLE 13 . SING CG CD1 N N 13 . 31003 MLE 14 . SING CG CD2 N N 14 . 31003 MLE 15 . SING CG HG N N 15 . 31003 MLE 16 . SING CD1 HD11 N N 16 . 31003 MLE 17 . SING CD1 HD12 N N 17 . 31003 MLE 18 . SING CD1 HD13 N N 18 . 31003 MLE 19 . SING CD2 HD21 N N 19 . 31003 MLE 20 . SING CD2 HD22 N N 20 . 31003 MLE 21 . SING CD2 HD23 N N 21 . 31003 MLE 22 . DOUB C O N N 22 . 31003 MLE 23 . SING C OXT N N 23 . 31003 MLE 24 . SING OXT HXT N N 24 . 31003 MLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31003 _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 . . . 31003 1 2 TMS 'natural abundance' . . . . . . 0.03 . . % 0.003 . . . 31003 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 31003 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 31003 1 temperature 293 1 K 31003 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31003 _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' . . 31003 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31003 1 'structure calculation' . 31003 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31003 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.37 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 31003 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31003 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31003 _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' . . 31003 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31003 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31003 _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' . . 31003 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31003 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31003 _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' . . 31003 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31003 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 31003 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CP TCI - Pharaoh - RPI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 31003 _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 HD' . 600 . . . 31003 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 31003 _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 . . . . . . . . . . . . . . . . . 31003 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 1 4 '2D 1H-13C HSQC-ed' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 1 6 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 1 7 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 1 9 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 1 10 '2D 1H-13C HSQC -OCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31003 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 31003 _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 . . . . . 31003 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31003 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31003 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 31003 _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' . . . 31003 1 2 '2D 1H-15N HSQC' . . . 31003 1 3 '2D 1H-13C HSQC' . . . 31003 1 4 '2D 1H-13C HSQC-ed' . . . 31003 1 5 '2D 1H-1H NOESY' . . . 31003 1 6 '2D 1H-1H ROESY' . . . 31003 1 7 '2D 1H-1H COSY' . . . 31003 1 8 '2D 1H-1H TOCSY' . . . 31003 1 9 '2D 1H-13C HMBC' . . . 31003 1 10 '2D 1H-13C HSQC -OCSY' . . . 31003 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 6.69 0.02 . . . . . . A 1 DVA H1 . 31003 1 2 . 1 . 1 1 1 DVA C C 13 171.0 0.2 . . . . . . A 1 DVA C . 31003 1 3 . 1 . 1 1 1 DVA N N 15 114.4 0.2 . . . . . . A 1 DVA N . 31003 1 4 . 1 . 1 1 1 DVA CA C 13 54.2 0.2 . . . . . . A 1 DVA CA . 31003 1 5 . 1 . 1 1 1 DVA CB C 13 31.6 0.2 . . . . . . A 1 DVA CB . 31003 1 6 . 1 . 1 1 1 DVA CG1 C 13 17.5 0.2 . . . . . . A 1 DVA CG1 . 31003 1 7 . 1 . 1 1 1 DVA CG2 C 13 19.6 0.2 . . . . . . A 1 DVA CG2 . 31003 1 8 . 1 . 1 1 1 DVA HA H 1 4.72 0.02 . . . . . . A 1 DVA HA . 31003 1 9 . 1 . 1 1 1 DVA HB H 1 2.01 0.02 . . . . . . A 1 DVA HB . 31003 1 10 . 1 . 1 1 1 DVA HG11 H 1 0.89 0.02 . . . . . . A 1 DVA HG11 . 31003 1 11 . 1 . 1 1 1 DVA HG21 H 1 0.97 0.02 . . . . . . A 1 DVA HG21 . 31003 1 12 . 1 . 1 2 2 MLE C C 13 172.6 0.2 . . . . . . A 2 MLE C . 31003 1 13 . 1 . 1 2 2 MLE CA C 13 52.7 0.2 . . . . . . A 2 MLE CA . 31003 1 14 . 1 . 1 2 2 MLE CB C 13 37.5 0.2 . . . . . . A 2 MLE CB . 31003 1 15 . 1 . 1 2 2 MLE CD1 C 13 22.3 0.2 . . . . . . A 2 MLE CD1 . 31003 1 16 . 1 . 1 2 2 MLE CD2 C 13 23.2 0.2 . . . . . . A 2 MLE CD2 . 31003 1 17 . 1 . 1 2 2 MLE CG C 13 24.8 0.2 . . . . . . A 2 MLE CG . 31003 1 18 . 1 . 1 2 2 MLE CN C 13 31.0 0.2 . . . . . . A 2 MLE CN . 31003 1 19 . 1 . 1 2 2 MLE HA H 1 5.31 0.02 . . . . . . A 2 MLE HA . 31003 1 20 . 1 . 1 2 2 MLE HB2 H 1 1.70 0.02 . . . . . . A 2 MLE HB2 . 31003 1 21 . 1 . 1 2 2 MLE HB3 H 1 1.64 0.02 . . . . . . A 2 MLE HB3 . 31003 1 22 . 1 . 1 2 2 MLE HD11 H 1 0.93 0.02 . . . . . . A 2 MLE HD11 . 31003 1 23 . 1 . 1 2 2 MLE HD21 H 1 0.97 0.02 . . . . . . A 2 MLE HD21 . 31003 1 24 . 1 . 1 2 2 MLE HG H 1 1.46 0.02 . . . . . . A 2 MLE HG . 31003 1 25 . 1 . 1 2 2 MLE HN1 H 1 3.13 0.02 . . . . . . A 2 MLE HN1 . 31003 1 26 . 1 . 1 3 3 DPR C C 13 170.9 0.2 . . . . . . A 3 DPR C . 31003 1 27 . 1 . 1 3 3 DPR CA C 13 60.0 0.2 . . . . . . A 3 DPR CA . 31003 1 28 . 1 . 1 3 3 DPR CB C 13 27.5 0.2 . . . . . . A 3 DPR CB . 31003 1 29 . 1 . 1 3 3 DPR CD C 13 47.3 0.2 . . . . . . A 3 DPR CD . 31003 1 30 . 1 . 1 3 3 DPR CG C 13 24.7 0.2 . . . . . . A 3 DPR CG . 31003 1 31 . 1 . 1 3 3 DPR HA H 1 4.64 0.02 . . . . . . A 3 DPR HA . 31003 1 32 . 1 . 1 3 3 DPR HB2 H 1 1.95 0.02 . . . . . . A 3 DPR HB2 . 31003 1 33 . 1 . 1 3 3 DPR HB3 H 1 2.36 0.02 . . . . . . A 3 DPR HB3 . 31003 1 34 . 1 . 1 3 3 DPR HD2 H 1 3.54 0.02 . . . . . . A 3 DPR HD2 . 31003 1 35 . 1 . 1 3 3 DPR HD3 H 1 3.63 0.02 . . . . . . A 3 DPR HD3 . 31003 1 36 . 1 . 1 3 3 DPR HG2 H 1 2.03 0.02 . . . . . . A 3 DPR HG2 . 31003 1 37 . 1 . 1 3 3 DPR HG3 H 1 1.94 0.02 . . . . . . A 3 DPR HG3 . 31003 1 38 . 1 . 1 4 4 LEU H H 1 7.14 0.02 . . . . . . A 4 LEU H . 31003 1 39 . 1 . 1 4 4 LEU HA H 1 4.38 0.02 . . . . . . A 4 LEU HA . 31003 1 40 . 1 . 1 4 4 LEU HB2 H 1 1.50 0.02 . . . . . . A 4 LEU HB2 . 31003 1 41 . 1 . 1 4 4 LEU HB3 H 1 1.50 0.02 . . . . . . A 4 LEU HB3 . 31003 1 42 . 1 . 1 4 4 LEU HG H 1 1.61 0.02 . . . . . . A 4 LEU HG . 31003 1 43 . 1 . 1 4 4 LEU HD11 H 1 0.90 0.02 . . . . . . A 4 LEU HD11 . 31003 1 44 . 1 . 1 4 4 LEU HD12 H 1 0.90 0.02 . . . . . . A 4 LEU HD12 . 31003 1 45 . 1 . 1 4 4 LEU HD13 H 1 0.90 0.02 . . . . . . A 4 LEU HD13 . 31003 1 46 . 1 . 1 4 4 LEU HD21 H 1 0.91 0.02 . . . . . . A 4 LEU HD21 . 31003 1 47 . 1 . 1 4 4 LEU HD22 H 1 0.91 0.02 . . . . . . A 4 LEU HD22 . 31003 1 48 . 1 . 1 4 4 LEU HD23 H 1 0.91 0.02 . . . . . . A 4 LEU HD23 . 31003 1 49 . 1 . 1 4 4 LEU C C 13 171.7 0.2 . . . . . . A 4 LEU C . 31003 1 50 . 1 . 1 4 4 LEU CA C 13 52.0 0.2 . . . . . . A 4 LEU CA . 31003 1 51 . 1 . 1 4 4 LEU CB C 13 40.7 0.2 . . . . . . A 4 LEU CB . 31003 1 52 . 1 . 1 4 4 LEU CG C 13 24.5 0.2 . . . . . . A 4 LEU CG . 31003 1 53 . 1 . 1 4 4 LEU CD1 C 13 21.7 0.2 . . . . . . A 4 LEU CD1 . 31003 1 54 . 1 . 1 4 4 LEU CD2 C 13 23.0 0.2 . . . . . . A 4 LEU CD2 . 31003 1 55 . 1 . 1 4 4 LEU N N 15 118.7 0.2 . . . . . . A 4 LEU N . 31003 1 56 . 2 . 1 1 1 DVA H1 H 1 7.37 0.02 . . . . . . B 21 DVA H1 . 31003 1 57 . 2 . 1 1 1 DVA C C 13 168.1 0.2 . . . . . . B 21 DVA C . 31003 1 58 . 2 . 1 1 1 DVA N N 15 117.1 0.2 . . . . . . B 21 DVA N . 31003 1 59 . 2 . 1 1 1 DVA CA C 13 55.8 0.2 . . . . . . B 21 DVA CA . 31003 1 60 . 2 . 1 1 1 DVA CB C 13 29.3 0.2 . . . . . . B 21 DVA CB . 31003 1 61 . 2 . 1 1 1 DVA CG1 C 13 18.5 0.2 . . . . . . B 21 DVA CG1 . 31003 1 62 . 2 . 1 1 1 DVA CG2 C 13 19.6 0.2 . . . . . . B 21 DVA CG2 . 31003 1 63 . 2 . 1 1 1 DVA HA H 1 4.28 0.02 . . . . . . B 21 DVA HA . 31003 1 64 . 2 . 1 1 1 DVA HB H 1 2.30 0.02 . . . . . . B 21 DVA HB . 31003 1 65 . 2 . 1 1 1 DVA HG11 H 1 1.00 0.02 . . . . . . B 21 DVA HG11 . 31003 1 66 . 2 . 1 1 1 DVA HG21 H 1 0.97 0.02 . . . . . . B 21 DVA HG21 . 31003 1 67 . 2 . 1 2 2 MLE C C 13 172.0 0.2 . . . . . . B 22 MLE C . 31003 1 68 . 2 . 1 2 2 MLE CA C 13 53.39 0.2 . . . . . . B 22 MLE CA . 31003 1 69 . 2 . 1 2 2 MLE CB C 13 38.30 0.2 . . . . . . B 22 MLE CB . 31003 1 70 . 2 . 1 2 2 MLE CD1 C 13 22.4 0.2 . . . . . . B 22 MLE CD1 . 31003 1 71 . 2 . 1 2 2 MLE CD2 C 13 23.2 0.2 . . . . . . B 22 MLE CD2 . 31003 1 72 . 2 . 1 2 2 MLE CG C 13 24.7 0.2 . . . . . . B 22 MLE CG . 31003 1 73 . 2 . 1 2 2 MLE CN C 13 30.6 0.2 . . . . . . B 22 MLE CN . 31003 1 74 . 2 . 1 2 2 MLE HA H 1 5.25 0.02 . . . . . . B 22 MLE HA . 31003 1 75 . 2 . 1 2 2 MLE HB2 H 1 1.14 0.02 . . . . . . B 22 MLE HB2 . 31003 1 76 . 2 . 1 2 2 MLE HB3 H 1 2.00 0.02 . . . . . . B 22 MLE HB3 . 31003 1 77 . 2 . 1 2 2 MLE HD11 H 1 0.87 0.02 . . . . . . B 22 MLE HD11 . 31003 1 78 . 2 . 1 2 2 MLE HD21 H 1 0.88 0.02 . . . . . . B 22 MLE HD21 . 31003 1 79 . 2 . 1 2 2 MLE HG H 1 1.51 0.02 . . . . . . B 22 MLE HG . 31003 1 80 . 2 . 1 2 2 MLE HN1 H 1 3.00 0.02 . . . . . . B 22 MLE HN1 . 31003 1 81 . 2 . 1 3 3 DPR C C 13 171.9 0.2 . . . . . . B 23 DPR C . 31003 1 82 . 2 . 1 3 3 DPR CA C 13 58.7 0.2 . . . . . . B 23 DPR CA . 31003 1 83 . 2 . 1 3 3 DPR CB C 13 33.7 0.2 . . . . . . B 23 DPR CB . 31003 1 84 . 2 . 1 3 3 DPR CD C 13 47.8 0.2 . . . . . . B 23 DPR CD . 31003 1 85 . 2 . 1 3 3 DPR CG C 13 22.2 0.2 . . . . . . B 23 DPR CG . 31003 1 86 . 2 . 1 3 3 DPR HA H 1 4.30 0.02 . . . . . . B 23 DPR HA . 31003 1 87 . 2 . 1 3 3 DPR HB2 H 1 1.95 0.02 . . . . . . B 23 DPR HB2 . 31003 1 88 . 2 . 1 3 3 DPR HB3 H 1 2.40 0.02 . . . . . . B 23 DPR HB3 . 31003 1 89 . 2 . 1 3 3 DPR HD2 H 1 3.54 0.02 . . . . . . B 23 DPR HD2 . 31003 1 90 . 2 . 1 3 3 DPR HD3 H 1 3.73 0.02 . . . . . . B 23 DPR HD3 . 31003 1 91 . 2 . 1 3 3 DPR HG2 H 1 1.77 0.02 . . . . . . B 23 DPR HG2 . 31003 1 92 . 2 . 1 3 3 DPR HG3 H 1 1.86 0.02 . . . . . . B 23 DPR HG3 . 31003 1 93 . 2 . 1 4 4 LEU H H 1 5.00 0.02 . . . . . . B 24 LEU H . 31003 1 94 . 2 . 1 4 4 LEU HA H 1 4.87 0.02 . . . . . . B 24 LEU HA . 31003 1 95 . 2 . 1 4 4 LEU HB2 H 1 1.37 0.02 . . . . . . B 24 LEU HB2 . 31003 1 96 . 2 . 1 4 4 LEU HB3 H 1 2.08 0.02 . . . . . . B 24 LEU HB3 . 31003 1 97 . 2 . 1 4 4 LEU HG H 1 1.47 0.02 . . . . . . B 24 LEU HG . 31003 1 98 . 2 . 1 4 4 LEU HD11 H 1 0.93 0.02 . . . . . . B 24 LEU HD11 . 31003 1 99 . 2 . 1 4 4 LEU HD12 H 1 0.93 0.02 . . . . . . B 24 LEU HD12 . 31003 1 100 . 2 . 1 4 4 LEU HD13 H 1 0.93 0.02 . . . . . . B 24 LEU HD13 . 31003 1 101 . 2 . 1 4 4 LEU HD21 H 1 0.92 0.02 . . . . . . B 24 LEU HD21 . 31003 1 102 . 2 . 1 4 4 LEU HD22 H 1 0.92 0.02 . . . . . . B 24 LEU HD22 . 31003 1 103 . 2 . 1 4 4 LEU HD23 H 1 0.92 0.02 . . . . . . B 24 LEU HD23 . 31003 1 104 . 2 . 1 4 4 LEU C C 13 172.3 0.2 . . . . . . B 24 LEU C . 31003 1 105 . 2 . 1 4 4 LEU CA C 13 50.9 0.2 . . . . . . B 24 LEU CA . 31003 1 106 . 2 . 1 4 4 LEU CB C 13 42.6 0.2 . . . . . . B 24 LEU CB . 31003 1 107 . 2 . 1 4 4 LEU CG C 13 25.1 0.2 . . . . . . B 24 LEU CG . 31003 1 108 . 2 . 1 4 4 LEU CD1 C 13 21.0 0.2 . . . . . . B 24 LEU CD1 . 31003 1 109 . 2 . 1 4 4 LEU CD2 C 13 24.3 0.2 . . . . . . B 24 LEU CD2 . 31003 1 110 . 2 . 1 4 4 LEU N N 15 112.4 0.2 . . . . . . B 24 LEU N . 31003 1 111 . 2 . 1 5 5 DVA H H 1 8.65 0.02 . . . . . . B 25 DVA H . 31003 1 112 . 2 . 1 5 5 DVA C C 13 176.7 0.2 . . . . . . B 25 DVA C . 31003 1 113 . 2 . 1 5 5 DVA N N 15 116.8 0.2 . . . . . . B 25 DVA N . 31003 1 114 . 2 . 1 5 5 DVA CA C 13 56.7 0.2 . . . . . . B 25 DVA CA . 31003 1 115 . 2 . 1 5 5 DVA CB C 13 31.5 0.2 . . . . . . B 25 DVA CB . 31003 1 116 . 2 . 1 5 5 DVA CG1 C 13 19.4 0.2 . . . . . . B 25 DVA CG1 . 31003 1 117 . 2 . 1 5 5 DVA CG2 C 13 19.0 0.2 . . . . . . B 25 DVA CG2 . 31003 1 118 . 2 . 1 5 5 DVA HA H 1 4.87 0.02 . . . . . . B 25 DVA HA . 31003 1 119 . 2 . 1 5 5 DVA HB H 1 2.18 0.02 . . . . . . B 25 DVA HB . 31003 1 120 . 2 . 1 5 5 DVA HG11 H 1 0.89 0.02 . . . . . . B 25 DVA HG11 . 31003 1 121 . 2 . 1 5 5 DVA HG21 H 1 0.80 0.02 . . . . . . B 25 DVA HG21 . 31003 1 122 . 2 . 1 6 6 MLE CA C 13 55.4 0.2 . . . . . . B 26 MLE CA . 31003 1 123 . 2 . 1 6 6 MLE CB C 13 36.7 0.2 . . . . . . B 26 MLE CB . 31003 1 124 . 2 . 1 6 6 MLE CD1 C 13 21.2 0.2 . . . . . . B 26 MLE CD1 . 31003 1 125 . 2 . 1 6 6 MLE CD2 C 13 23.5 0.2 . . . . . . B 26 MLE CD2 . 31003 1 126 . 2 . 1 6 6 MLE CG C 13 25.6 0.2 . . . . . . B 26 MLE CG . 31003 1 127 . 2 . 1 6 6 MLE CN C 13 32.2 0.2 . . . . . . B 26 MLE CN . 31003 1 128 . 2 . 1 6 6 MLE HA H 1 4.50 0.02 . . . . . . B 26 MLE HA . 31003 1 129 . 2 . 1 6 6 MLE HB2 H 1 1.98 0.02 . . . . . . B 26 MLE HB2 . 31003 1 130 . 2 . 1 6 6 MLE HB3 H 1 1.39 0.02 . . . . . . B 26 MLE HB3 . 31003 1 131 . 2 . 1 6 6 MLE HD11 H 1 0.96 0.02 . . . . . . B 26 MLE HD11 . 31003 1 132 . 2 . 1 6 6 MLE HD21 H 1 1.04 0.02 . . . . . . B 26 MLE HD21 . 31003 1 133 . 2 . 1 6 6 MLE HG H 1 1.62 0.02 . . . . . . B 26 MLE HG . 31003 1 134 . 2 . 1 6 6 MLE HN1 H 1 3.36 0.02 . . . . . . B 26 MLE HN1 . 31003 1 135 . 2 . 1 7 7 DPR C C 13 171.3 0.2 . . . . . . B 27 DPR C . 31003 1 136 . 2 . 1 7 7 DPR CA C 13 60.1 0.2 . . . . . . B 27 DPR CA . 31003 1 137 . 2 . 1 7 7 DPR CB C 13 27.7 0.2 . . . . . . B 27 DPR CB . 31003 1 138 . 2 . 1 7 7 DPR CD C 13 46.8 0.2 . . . . . . B 27 DPR CD . 31003 1 139 . 2 . 1 7 7 DPR CG C 13 24.2 0.2 . . . . . . B 27 DPR CG . 31003 1 140 . 2 . 1 7 7 DPR HA H 1 4.71 0.02 . . . . . . B 27 DPR HA . 31003 1 141 . 2 . 1 7 7 DPR HB2 H 1 1.96 0.02 . . . . . . B 27 DPR HB2 . 31003 1 142 . 2 . 1 7 7 DPR HB3 H 1 2.57 0.02 . . . . . . B 27 DPR HB3 . 31003 1 143 . 2 . 1 7 7 DPR HD2 H 1 3.48 0.02 . . . . . . B 27 DPR HD2 . 31003 1 144 . 2 . 1 7 7 DPR HD3 H 1 4.00 0.02 . . . . . . B 27 DPR HD3 . 31003 1 145 . 2 . 1 7 7 DPR HG2 H 1 1.96 0.02 . . . . . . B 27 DPR HG2 . 31003 1 146 . 2 . 1 7 7 DPR HG3 H 1 2.09 0.02 . . . . . . B 27 DPR HG3 . 31003 1 147 . 2 . 1 8 8 LEU H H 1 7.41 0.02 . . . . . . B 28 LEU H . 31003 1 148 . 2 . 1 8 8 LEU HA H 1 4.61 0.02 . . . . . . B 28 LEU HA . 31003 1 149 . 2 . 1 8 8 LEU HB2 H 1 1.58 0.02 . . . . . . B 28 LEU HB2 . 31003 1 150 . 2 . 1 8 8 LEU HB3 H 1 1.18 0.02 . . . . . . B 28 LEU HB3 . 31003 1 151 . 2 . 1 8 8 LEU HG H 1 1.72 0.02 . . . . . . B 28 LEU HG . 31003 1 152 . 2 . 1 8 8 LEU HD11 H 1 0.93 0.02 . . . . . . B 28 LEU HD11 . 31003 1 153 . 2 . 1 8 8 LEU HD12 H 1 0.93 0.02 . . . . . . B 28 LEU HD12 . 31003 1 154 . 2 . 1 8 8 LEU HD13 H 1 0.93 0.02 . . . . . . B 28 LEU HD13 . 31003 1 155 . 2 . 1 8 8 LEU HD21 H 1 0.94 0.02 . . . . . . B 28 LEU HD21 . 31003 1 156 . 2 . 1 8 8 LEU HD22 H 1 0.94 0.02 . . . . . . B 28 LEU HD22 . 31003 1 157 . 2 . 1 8 8 LEU HD23 H 1 0.94 0.02 . . . . . . B 28 LEU HD23 . 31003 1 158 . 2 . 1 8 8 LEU C C 13 174.0 0.2 . . . . . . B 28 LEU C . 31003 1 159 . 2 . 1 8 8 LEU CA C 13 52.2 0.2 . . . . . . B 28 LEU CA . 31003 1 160 . 2 . 1 8 8 LEU CB C 13 43.1 0.2 . . . . . . B 28 LEU CB . 31003 1 161 . 2 . 1 8 8 LEU CG C 13 24.8 0.2 . . . . . . B 28 LEU CG . 31003 1 162 . 2 . 1 8 8 LEU CD1 C 13 21.0 0.2 . . . . . . B 28 LEU CD1 . 31003 1 163 . 2 . 1 8 8 LEU N N 15 117.6 0.2 . . . . . . B 28 LEU N . 31003 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 31003 _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 5 _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 405 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 3.995 2.090 1 U 1.92e+06 0 e 0 0 0 0 2 1.359 2.081 1 U 3.97e+07 0 e 0 0 0 0 3 1.453 2.079 1 U 1.44e+07 0 e 0 0 0 0 4 0.918 2.080 1 U 1.68e+07 0 e 0 0 0 0 5 2.574 2.092 1 U 4.96e+06 0 e 0 0 0 0 6 3.482 2.092 1 U 1.02e+07 0 e 0 0 0 0 7 4.002 0.999 1 U 6.05e+06 0 e 0 0 0 0 8 4.011 0.977 1 U 2.13e+06 0 e 0 0 0 0 9 3.479 1.042 1 U 1.48e+06 0 e 0 0 0 0 10 3.354 1.041 1 U 3.66e+06 0 e 0 0 0 0 11 3.001 0.986 1 U 6.54e+06 0 e 0 0 0 0 12 4.876 0.801 1 U 3.61e+06 0 e 0 0 0 0 13 4.881 0.887 1 U 5.93e+06 0 e 0 0 0 0 14 4.872 0.921 1 U 3.82e+06 0 e 0 0 0 0 15 4.723 0.897 1 U 7.52e+06 0 e 0 0 0 0 16 4.727 0.969 1 U 1.41e+07 0 e 0 0 0 0 17 4.289 0.989 1 U 1.45e+07 0 e 0 0 0 0 18 4.385 0.900 1 U 3.09e+07 0 e 0 0 0 0 19 4.606 0.944 1 U 1.45e+07 0 e 0 0 0 0 20 6.699 0.966 1 U 4.11e+06 0 e 0 0 0 0 21 6.694 0.897 1 U 1.34e+07 0 e 0 0 0 0 22 7.167 0.903 1 U 1.79e+06 0 e 0 0 0 0 23 7.375 0.997 1 U 1.06e+07 0 e 0 0 0 0 24 7.413 1.183 1 U 7.51e+06 0 e 0 0 0 0 25 8.651 0.885 1 U 5.07e+06 0 e 0 0 0 0 26 7.136 1.501 1 U 8.68e+06 0 e 0 0 0 0 27 7.136 1.612 1 U 4.86e+06 0 e 0 0 0 0 28 7.410 1.581 1 U 7.06e+05 0 e 0 0 0 0 29 7.416 1.723 1 U 3.86e+06 0 e 0 0 0 0 30 7.374 2.303 1 U 4.15e+06 0 e 0 0 0 0 31 6.695 2.010 1 U 5.87e+06 0 e 0 0 0 0 32 8.650 2.172 1 U 4.29e+06 0 e 0 0 0 0 33 8.647 1.182 1 U 1.22e+06 0 e 0 0 0 0 34 7.386 1.953 1 U 1.08e+06 0 e 0 0 0 0 35 7.136 2.023 1 U 1.39e+06 0 e 0 0 0 0 36 6.698 2.360 1 U 9.86e+05 0 e 0 0 0 0 37 6.698 1.612 1 U 7.97e+05 0 e 0 0 0 0 38 6.696 1.502 1 U 3.02e+06 0 e 0 0 0 0 39 5.262 2.007 1 U 3.98e+06 0 e 0 0 0 0 40 5.299 1.714 1 U 3.68e+06 0 e 0 0 0 0 41 5.310 1.632 1 U 4.74e+06 0 e 0 0 0 0 42 5.258 1.509 1 U 2.18e+06 0 e 0 0 0 0 43 5.300 1.463 1 U 2.99e+06 0 e 0 0 0 0 44 5.257 1.141 1 U 4.16e+06 0 e 0 0 0 0 45 5.295 0.970 1 U 7.68e+06 0 e 0 0 0 0 46 5.301 0.934 1 U 1.59e+07 0 e 0 0 0 0 47 5.258 0.872 1 U 1.39e+07 0 e 0 0 0 0 48 4.510 0.799 1 U 3.57e+06 0 e 0 0 0 0 49 4.883 1.369 1 U 7.81e+05 0 e 0 0 0 0 50 4.883 1.466 1 U 6.78e+05 0 e 0 0 0 0 51 4.878 2.078 1 U 1.94e+06 0 e 0 0 0 0 52 4.881 2.167 1 U 1.24e+06 0 e 0 0 0 0 53 4.709 2.570 1 U 2.72e+06 0 e 0 0 0 0 54 4.727 2.004 1 U 7.56e+06 0 e 0 0 0 0 55 4.643 1.942 1 U 7.35e+06 0 e 0 0 0 0 56 4.640 2.018 1 U 2.27e+06 0 e 0 0 0 0 57 4.510 1.982 1 U 2.53e+06 0 e 0 0 0 0 58 4.717 1.952 1 U 4.08e+06 0 e 0 0 0 0 59 4.729 1.500 1 U 8.45e+05 0 e 0 0 0 0 60 4.605 1.721 1 U 2.05e+06 0 e 0 0 0 0 61 4.606 1.582 1 U 7.13e+06 0 e 0 0 0 0 62 4.508 1.626 1 U 2.21e+06 0 e 0 0 0 0 63 4.385 1.613 1 U 4.28e+06 0 e 0 0 0 0 64 4.384 1.494 1 U 1.12e+07 0 e 0 0 0 0 65 4.292 1.582 1 U 2.24e+06 0 e 0 0 0 0 66 4.509 1.395 1 U 6.63e+06 0 e 0 0 0 0 67 4.608 1.184 1 U 1.65e+06 0 e 0 0 0 0 68 4.510 1.043 1 U 2.24e+06 0 e 0 0 0 0 69 4.508 0.965 1 U 1.6e+07 0 e 0 0 0 0 70 4.637 2.358 1 U 6.73e+06 0 e 0 0 0 0 71 4.293 2.394 1 U 1.13e+07 0 e 0 0 0 0 72 4.290 2.298 1 U 5.66e+06 0 e 0 0 0 0 73 3.986 2.572 1 U 6.68e+05 0 e 0 0 0 0 74 3.549 2.383 1 U 1.78e+06 0 e 0 0 0 0 75 4.004 1.956 1 U 5.12e+06 0 e 0 0 0 0 76 3.996 1.985 1 U 2.17e+06 0 e 0 0 0 0 77 3.728 1.862 1 U 2.89e+06 0 e 0 0 0 0 78 3.635 2.022 1 U 1.01e+07 0 e 0 0 0 0 79 3.610 1.936 1 U 6e+06 0 e 0 0 0 0 80 3.545 2.023 1 U 5.41e+06 0 e 0 0 0 0 81 3.537 1.927 1 U 8.24e+06 0 e 0 0 0 0 82 3.547 1.854 1 U 5.78e+06 0 e 0 0 0 0 83 3.519 1.942 1 U 8.58e+06 0 e 0 0 0 0 84 3.728 1.770 1 U 6.11e+06 0 e 0 0 0 0 85 3.560 1.758 1 U 1.1e+06 0 e 0 0 0 0 86 3.357 1.968 1 U 8.49e+06 0 e 0 0 0 0 87 3.137 2.006 1 U 1.42e+07 0 e 0 0 0 0 88 3.004 2.006 1 U 3.39e+06 0 e 0 0 0 0 89 2.995 2.307 1 U 3.5e+06 0 e 0 0 0 0 90 3.136 1.707 1 U 1.62e+07 0 e 0 0 0 0 91 3.136 1.640 1 U 1.06e+07 0 e 0 0 0 0 92 3.357 1.623 1 U 9.02e+06 0 e 0 0 0 0 93 3.529 1.626 1 U 1.47e+06 0 e 0 0 0 0 94 3.611 1.631 1 U 1.16e+06 0 e 0 0 0 0 95 3.482 1.415 1 U 4.55e+06 0 e 0 0 0 0 96 3.359 1.412 1 U 1.33e+06 0 e 0 0 0 0 97 3.135 1.463 1 U 8.49e+06 0 e 0 0 0 0 98 2.992 1.138 1 U 3.34e+06 0 e 0 0 0 0 99 3.136 0.904 1 U 1.06e+07 0 e 0 0 0 0 100 3.544 0.934 1 U 1.77e+06 0 e 0 0 0 0 101 3.357 0.798 1 U 4.43e+06 0 e 0 0 0 0 102 2.575 1.949 1 U 4.94e+07 0 e 0 0 0 0 103 2.378 2.010 1 U 7.41e+06 0 e 0 0 0 0 104 2.383 1.946 1 U 7.57e+07 0 e 0 0 0 0 105 2.388 1.868 1 U 4.06e+06 0 e 0 0 0 0 106 2.418 1.754 1 U 1.7e+06 0 e 0 0 0 0 107 1.953 2.366 1 U 6.34e+07 0 e 0 0 0 0 108 1.953 2.366 1 U 6.34e+07 0 e 0 0 0 0 109 1.763 2.399 1 U 2.28e+06 0 e 0 0 0 0 110 1.946 2.578 1 U 5.14e+07 0 e 0 0 0 0 111 2.108 2.573 1 U 3.45e+06 0 e 0 0 0 0 112 0.985 2.305 1 U 2.1e+07 0 e 0 0 0 0 113 0.893 2.369 1 U 1.46e+06 0 e 0 0 0 0 114 1.577 2.404 1 U 1.3e+06 0 e 0 0 0 0 115 1.605 2.379 1 U 1.28e+06 0 e 0 0 0 0 116 0.796 2.176 1 U 1.01e+07 0 e 0 0 0 0 117 0.888 2.171 1 U 1.19e+07 0 e 0 0 0 0 118 1.002 2.175 1 U 3.17e+06 0 e 0 0 0 0 119 0.955 2.017 1 U 1.95e+07 0 e 0 0 0 0 120 1.139 2.016 1 U 4.82e+07 0 e 0 0 0 0 121 1.607 1.981 1 U 1.15e+07 0 e 0 0 0 0 122 1.202 1.944 1 U 1.35e+06 0 e 0 0 0 0 123 0.919 1.916 1 U 3.87e+06 0 e 0 0 0 0 124 1.190 1.726 1 U 5.53e+06 0 e 0 0 0 0 125 0.916 1.627 1 U 3.75e+07 0 e 0 0 0 0 126 0.949 1.710 1 U 2.33e+07 0 e 0 0 0 0 127 0.894 1.507 1 U 3.8e+07 0 e 0 0 0 0 128 1.180 1.582 1 U 4.11e+07 0 e 0 0 0 0 129 2.389 1.582 1 U 3.15e+06 0 e 0 0 0 0 130 2.168 1.616 1 U 1.08e+06 0 e 0 0 0 0 131 1.954 1.469 1 U 5.87e+06 0 e 0 0 0 0 132 2.086 1.450 1 U 3.4e+06 0 e 0 0 0 0 133 1.981 1.394 1 U 5.11e+07 0 e 0 0 0 0 134 2.079 1.365 1 U 4.64e+07 0 e 0 0 0 0 135 2.012 1.138 1 U 4.83e+07 0 e 0 0 0 0 136 2.307 0.978 1 U 1.79e+07 0 e 0 0 0 0 137 2.170 0.883 1 U 3.05e+07 0 e 0 0 0 0 138 2.073 0.917 1 U 1.87e+07 0 e 0 0 0 0 139 2.013 0.961 1 U 6.5e+07 0 e 0 0 0 0 140 1.955 0.905 1 U 5.68e+06 0 e 0 0 0 0 141 1.604 0.905 1 U 3.74e+07 0 e 0 0 0 0 142 1.608 0.797 1 U 1.95e+06 0 e 0 0 0 0 143 1.458 0.960 1 U 5.83e+07 0 e 0 0 0 0 144 2.385 3.542 1 U 3.98e+06 0 e 0 0 0 0 145 2.359 3.621 1 U 2.38e+06 0 e 0 0 0 0 146 2.019 3.629 1 U 9.09e+06 0 e 0 0 0 0 147 2.096 3.488 1 U 6.9e+06 0 e 0 0 0 0 148 1.949 3.490 1 U 4.58e+06 0 e 0 0 0 0 149 1.785 3.556 1 U 2.9e+06 0 e 0 0 0 0 150 1.771 4.289 1 U 8.08e+05 0 e 0 0 0 0 151 1.956 4.286 1 U 3.79e+06 0 e 0 0 0 0 152 2.297 4.286 1 U 7.67e+06 0 e 0 0 0 0 153 2.102 4.000 1 U 3.12e+06 0 e 0 0 0 0 154 1.956 4.000 1 U 8.06e+06 0 e 0 0 0 0 155 1.952 3.725 1 U 1.3e+06 0 e 0 0 0 0 156 1.855 3.726 1 U 3.09e+06 0 e 0 0 0 0 157 1.764 3.727 1 U 6.06e+06 0 e 0 0 0 0 158 0.959 7.420 1 U 1.16e+06 0 e 0 0 0 0 159 1.173 7.379 1 U 1.5e+06 0 e 0 0 0 0 160 0.995 7.372 1 U 1.07e+07 0 e 0 0 0 0 161 1.729 7.420 1 U 4.65e+06 0 e 0 0 0 0 162 2.299 7.371 1 U 7.42e+06 0 e 0 0 0 0 163 1.491 7.137 1 U 9.23e+06 0 e 0 0 0 0 164 1.606 7.137 1 U 4.58e+06 0 e 0 0 0 0 165 0.910 7.138 1 U 1.62e+06 0 e 0 0 0 0 166 0.896 6.690 1 U 9.82e+06 0 e 0 0 0 0 167 2.011 6.691 1 U 8.31e+06 0 e 0 0 0 0 168 1.502 6.690 1 U 3.44e+06 0 e 0 0 0 0 169 3.136 7.137 1 U 3.84e+06 0 e 0 0 0 0 170 3.633 7.137 1 U 2.69e+06 0 e 0 0 0 0 171 3.633 6.697 1 U 8.67e+05 0 e 0 0 0 0 172 2.355 6.689 1 U 1.22e+06 0 e 0 0 0 0 173 4.384 6.695 1 U 2.07e+07 0 e 0 0 0 0 174 4.727 6.694 1 U 4.35e+06 0 e 0 0 0 0 175 4.384 7.140 1 U 5.82e+06 0 e 0 0 0 0 176 4.636 7.138 1 U 8.51e+06 0 e 0 0 0 0 177 4.289 7.372 1 U 4.92e+06 0 e 0 0 0 0 178 4.004 7.370 1 U 1.43e+06 0 e 0 0 0 0 179 4.005 7.409 1 U 1.47e+06 0 e 0 0 0 0 180 4.600 7.421 1 U 2.48e+06 0 e 0 0 0 0 181 4.718 7.411 1 U 2.41e+06 0 e 0 0 0 0 182 4.607 7.369 1 U 1.39e+06 0 e 0 0 0 0 183 7.136 6.694 1 U 2.94e+06 0 e 0 0 0 0 184 6.698 7.134 1 U 3.25e+06 0 e 0 0 0 0 185 8.654 7.372 1 U 1.39e+06 0 e 0 0 0 0 186 7.383 8.657 1 U 1.8e+06 0 e 0 0 0 0 187 5.253 8.658 1 U 1.49e+06 0 e 0 0 0 0 188 5.005 8.659 1 U 1.34e+06 0 e 0 0 0 0 189 4.843 8.647 1 U 1.57e+06 0 e 0 0 0 0 190 4.292 8.643 1 U 1.39e+06 0 e 0 0 0 0 191 2.172 8.644 1 U 7.21e+06 0 e 0 0 0 0 192 0.887 8.645 1 U 5.45e+06 0 e 0 0 0 0 193 1.180 8.658 1 U 1.08e+06 0 e 0 0 0 0 194 1.181 7.410 1 U 5.79e+06 0 e 0 0 0 0 195 1.964 7.372 1 U 6.86e+05 0 e 0 0 0 0 196 5.321 7.129 1 U 6.61e+05 0 e 0 0 0 0 197 7.135 5.307 1 U 1.12e+06 0 e 0 0 0 0 198 6.697 5.314 1 U 5.87e+05 0 e 0 0 0 0 199 6.698 4.719 1 U 7.44e+06 0 e 0 0 0 0 200 6.695 4.380 1 U 2e+07 0 e 0 0 0 0 201 7.136 4.638 1 U 1.31e+07 0 e 0 0 0 0 202 7.415 4.709 1 U 6.84e+06 0 e 0 0 0 0 203 7.391 4.618 1 U 1.32e+06 0 e 0 0 0 0 204 7.136 4.384 1 U 5.56e+06 0 e 0 0 0 0 205 7.381 4.282 1 U 4.51e+06 0 e 0 0 0 0 206 7.409 4.505 1 U 6.02e+05 0 e 0 0 0 0 207 7.394 3.999 1 U 1.83e+06 0 e 0 0 0 0 208 7.135 3.629 1 U 2.81e+06 0 e 0 0 0 0 209 6.696 3.628 1 U 9.11e+05 0 e 0 0 0 0 210 5.304 3.629 1 U 1.22e+07 0 e 0 0 0 0 211 5.306 3.545 1 U 1.67e+07 0 e 0 0 0 0 212 5.256 4.288 1 U 6.59e+06 0 e 0 0 0 0 213 4.292 5.253 1 U 1.1e+07 0 e 0 0 0 0 214 4.292 5.009 1 U 1.43e+07 0 e 0 0 0 0 215 4.853 5.011 1 U 4.63e+06 0 e 0 0 0 0 216 4.509 4.000 1 U 2.14e+07 0 e 0 0 0 0 217 4.509 4.000 1 U 2.14e+07 0 e 0 0 0 0 218 4.667 3.535 1 U 1.17e+06 0 e 0 0 0 0 219 4.293 3.535 1 U 1.24e+06 0 e 0 0 0 0 220 4.006 3.478 1 U 4.48e+07 0 e 0 0 0 0 221 3.543 3.732 1 U 4.59e+07 0 e 0 0 0 0 222 3.699 3.536 1 U 4.39e+07 0 e 0 0 0 0 223 3.481 4.000 1 U 6.56e+07 0 e 0 0 0 0 224 3.539 4.286 1 U 1.61e+06 0 e 0 0 0 0 225 3.603 4.634 1 U 1.99e+06 0 e 0 0 0 0 226 3.516 4.637 1 U 1.65e+06 0 e 0 0 0 0 227 3.480 4.708 1 U 1.37e+06 0 e 0 0 0 0 228 0.947 5.308 1 U 2.42e+07 0 e 0 0 0 0 229 0.874 5.253 1 U 1.36e+07 0 e 0 0 0 0 230 1.141 5.254 1 U 7.92e+06 0 e 0 0 0 0 231 1.452 5.296 1 U 5.42e+06 0 e 0 0 0 0 232 1.511 5.253 1 U 4.09e+06 0 e 0 0 0 0 233 1.637 5.295 1 U 1.05e+07 0 e 0 0 0 0 234 1.692 5.309 1 U 1.29e+07 0 e 0 0 0 0 235 2.011 5.256 1 U 7.63e+06 0 e 0 0 0 0 236 0.918 4.993 1 U 3.81e+06 0 e 0 0 0 0 237 1.360 4.993 1 U 6.05e+06 0 e 0 0 0 0 238 1.460 4.993 1 U 2.23e+06 0 e 0 0 0 0 239 1.363 4.870 1 U 2.43e+06 0 e 0 0 0 0 240 1.474 4.870 1 U 2.56e+06 0 e 0 0 0 0 241 0.913 4.870 1 U 2.06e+07 0 e 0 0 0 0 242 0.803 4.870 1 U 7.57e+06 0 e 0 0 0 0 243 0.955 4.721 1 U 1.63e+07 0 e 0 0 0 0 244 0.897 4.721 1 U 1.19e+07 0 e 0 0 0 0 245 0.947 4.606 1 U 1.31e+07 0 e 0 0 0 0 246 1.040 4.503 1 U 1.28e+06 0 e 0 0 0 0 247 0.897 4.381 1 U 1.92e+07 0 e 0 0 0 0 248 0.986 4.284 1 U 1.8e+07 0 e 0 0 0 0 249 1.171 4.618 1 U 2.23e+06 0 e 0 0 0 0 250 1.579 4.608 1 U 8.59e+06 0 e 0 0 0 0 251 1.726 4.608 1 U 2.87e+06 0 e 0 0 0 0 252 1.954 4.643 1 U 2.04e+07 0 e 0 0 0 0 253 1.954 4.643 1 U 2.04e+07 0 e 0 0 0 0 254 2.006 4.723 1 U 1.44e+07 0 e 0 0 0 0 255 2.078 4.870 1 U 8.1e+06 0 e 0 0 0 0 256 2.170 4.870 1 U 3.63e+06 0 e 0 0 0 0 257 1.616 4.511 1 U 2.65e+06 0 e 0 0 0 0 258 1.974 4.512 1 U 4.05e+06 0 e 0 0 0 0 259 2.358 4.634 1 U 1.13e+07 0 e 0 0 0 0 260 2.573 4.709 1 U 8.29e+06 0 e 0 0 0 0 261 2.390 4.289 1 U 1.13e+07 0 e 0 0 0 0 262 1.607 4.382 1 U 5.21e+06 0 e 0 0 0 0 263 1.519 4.379 1 U 1.02e+06 0 e 0 0 0 0 264 5.244 2.997 1 U 2.67e+06 0 e 0 0 0 0 265 7.135 3.135 1 U 7.75e+06 0 e 0 0 0 0 266 8.650 4.867 1 U 4.98e+06 0 e 0 0 0 0 267 8.642 4.287 1 U 1.09e+06 0 e 0 0 0 0 268 8.654 5.008 1 U 5.41e+06 0 e 0 0 0 0 269 8.660 5.253 1 U 1.73e+06 0 e 0 0 0 0 270 3.357 4.870 1 U 3.4e+07 0 e 0 0 0 0 271 3.542 5.307 1 U 3.27e+07 0 e 0 0 0 0 272 3.633 5.307 1 U 2.23e+07 0 e 0 0 0 0 273 3.137 5.308 1 U 4.62e+06 0 e 0 0 0 0 274 2.986 5.254 1 U 2.4e+06 0 e 0 0 0 0 275 4.003 4.495 1 U 1.78e+07 0 e 0 0 0 0 276 3.487 4.508 1 U 1.08e+07 0 e 0 0 0 0 277 3.374 4.504 1 U 8.07e+05 0 e 0 0 0 0 278 3.136 4.721 1 U 6.2e+07 0 e 0 0 0 0 279 3.106 4.630 1 U 6.84e+06 0 e 0 0 0 0 280 2.998 4.284 1 U 2.61e+07 0 e 0 0 0 0 281 1.578 4.290 1 U 1.93e+06 0 e 0 0 0 0 282 0.991 4.000 1 U 5.91e+06 0 e 0 0 0 0 283 0.797 4.501 1 U 3.11e+06 0 e 0 0 0 0 284 1.482 4.641 1 U 1.15e+06 0 e 0 0 0 0 285 1.725 4.711 1 U 1.67e+06 0 e 0 0 0 0 286 1.486 4.718 1 U 2.17e+06 0 e 0 0 0 0 287 1.184 5.009 1 U 4.56e+06 0 e 0 0 0 0 288 1.579 4.993 1 U 5.49e+06 0 e 0 0 0 0 289 1.951 4.993 1 U 6.54e+06 0 e 0 0 0 0 290 2.391 4.993 1 U 1.13e+06 0 e 0 0 0 0 291 2.025 5.315 1 U 9.1e+05 0 e 0 0 0 0 292 0.916 3.630 1 U 1.84e+06 0 e 0 0 0 0 293 0.952 3.547 1 U 2.71e+06 0 e 0 0 0 0 294 0.965 3.478 1 U 1.83e+06 0 e 0 0 0 0 295 1.037 3.478 1 U 8.97e+05 0 e 0 0 0 0 296 1.392 3.478 1 U 6.23e+06 0 e 0 0 0 0 297 1.613 3.479 1 U 1.4e+06 0 e 0 0 0 0 298 1.639 3.535 1 U 2.87e+06 0 e 0 0 0 0 299 1.450 3.546 1 U 1.01e+06 0 e 0 0 0 0 300 1.635 3.620 1 U 1.68e+06 0 e 0 0 0 0 301 1.933 3.627 1 U 6.24e+06 0 e 0 0 0 0 302 1.969 3.547 1 U 1.08e+07 0 e 0 0 0 0 303 0.897 3.134 1 U 1.71e+07 0 e 0 0 0 0 304 0.953 3.133 1 U 2.14e+07 0 e 0 0 0 0 305 1.707 3.133 1 U 3.29e+07 0 e 0 0 0 0 306 2.009 3.135 1 U 3.19e+07 0 e 0 0 0 0 307 2.013 2.996 1 U 1.91e+07 0 e 0 0 0 0 308 1.143 2.996 1 U 1.58e+07 0 e 0 0 0 0 309 0.983 2.996 1 U 2.06e+07 0 e 0 0 0 0 310 2.295 2.997 1 U 2.16e+07 0 e 0 0 0 0 311 1.979 3.358 1 U 3.8e+07 0 e 0 0 0 0 312 1.615 3.358 1 U 1.85e+07 0 e 0 0 0 0 313 1.406 3.358 1 U 2.96e+06 0 e 0 0 0 0 314 1.040 3.358 1 U 5.22e+06 0 e 0 0 0 0 315 0.800 3.358 1 U 5.75e+06 0 e 0 0 0 0 316 4.289 2.996 1 U 6.94e+07 0 e 0 0 0 0 317 4.724 3.134 1 U 5.59e+07 0 e 0 0 0 0 318 4.873 3.358 1 U 1.88e+07 0 e 0 0 0 0 319 5.298 3.133 1 U 4.71e+06 0 e 0 0 0 0 320 4.508 3.488 1 U 7.64e+06 0 e 0 0 0 0 321 4.509 3.358 1 U 4.06e+06 0 e 0 0 0 0 322 1.186 0.917 1 U 1.07e+07 0 e 0 0 0 0 323 1.733 0.906 1 U 1.65e+07 0 e 0 0 0 0 324 1.729 0.937 1 U 3.76e+07 0 e 0 0 0 0 325 1.665 0.925 1 U 1.41e+07 0 e 0 0 0 0 326 1.636 0.961 1 U 3.98e+07 0 e 0 0 0 0 327 1.458 0.924 1 U 6.25e+07 0 e 0 0 0 0 328 1.485 0.904 1 U 6.96e+07 0 e 0 0 0 0 329 1.630 1.033 1 U 2.22e+07 0 e 0 0 0 0 330 1.417 1.036 1 U 7.87e+06 0 e 0 0 0 0 331 1.539 1.125 1 U 2.75e+06 0 e 0 0 0 0 332 1.579 1.163 1 U 2.86e+07 0 e 0 0 0 0 333 1.579 1.183 1 U 5.08e+07 0 e 0 0 0 0 334 1.578 1.204 1 U 2.05e+07 0 e 0 0 0 0 335 1.731 1.199 1 U 5.87e+06 0 e 0 0 0 0 336 1.730 1.183 1 U 8.19e+06 0 e 0 0 0 0 337 1.730 1.183 1 U 8.19e+06 0 e 0 0 0 0 338 2.013 0.889 1 U 7.24e+07 0 e 0 0 0 0 339 1.979 1.040 1 U 1.24e+07 0 e 0 0 0 0 340 1.979 1.040 1 U 1.24e+07 0 e 0 0 0 0 341 1.963 1.001 1 U 4.09e+06 0 e 0 0 0 0 342 2.176 1.002 1 U 3.61e+06 0 e 0 0 0 0 343 2.304 0.993 1 U 2.24e+07 0 e 0 0 0 0 344 3.137 0.969 1 U 1.51e+07 0 e 0 0 0 0 345 4.629 0.907 1 U 1.32e+06 0 e 0 0 0 0 346 1.515 0.860 1 U 3.21e+07 0 e 0 0 0 0 347 2.175 0.794 1 U 2.28e+07 0 e 0 0 0 0 348 1.603 2.006 1 U 6.4e+06 0 e 0 0 0 0 349 1.482 2.012 1 U 7.65e+06 0 e 0 0 0 0 350 1.887 1.752 1 U 1.22e+07 0 e 0 0 0 0 351 1.398 4.501 1 U 5.66e+06 0 e 0 0 0 0 352 0.967 4.502 1 U 7.83e+06 0 e 0 0 0 0 353 1.940 4.708 1 U 1.25e+07 0 e 0 0 0 0 354 1.636 3.135 1 U 2.52e+07 0 e 0 0 0 0 355 0.890 2.016 1 U 2.61e+07 0 e 0 0 0 0 356 1.384 1.977 1 U 4.33e+07 0 e 0 0 0 0 357 0.963 1.977 1 U 3.86e+06 0 e 0 0 0 0 358 0.967 1.624 1 U 1.17e+07 0 e 0 0 0 0 359 1.033 1.977 1 U 4.94e+06 0 e 0 0 0 0 360 1.029 1.622 1 U 3.38e+06 0 e 0 0 0 0 361 0.916 1.365 1 U 1.9e+07 0 e 0 0 0 0 362 3.487 0.961 1 U 2.77e+06 0 e 0 0 0 0 363 3.521 0.972 1 U 5.43e+06 0 e 0 0 0 0 364 1.900 3.546 1 U 9.27e+06 0 e 0 0 0 0 365 7.362 4.992 1 U 3e+05 0 e 0 0 0 0 366 3.356 7.416 1 U 5.27e+05 0 e 0 0 0 0 367 2.027 7.138 1 U 8.98e+05 0 e 0 0 0 0 368 1.954 7.422 1 U 8.34e+05 0 e 0 0 0 0 369 2.357 7.133 1 U 8.24e+05 0 e 0 0 0 0 370 2.727 7.122 1 U 4.85e+05 0 e 0 0 0 0 371 2.586 7.420 1 U 3.6e+05 0 e 0 0 0 0 372 3.137 6.686 1 U 7.57e+05 0 e 0 0 0 0 373 5.312 6.687 1 U 5e+05 0 e 0 0 0 0 374 1.588 6.689 1 U 5.75e+05 0 e 0 0 0 0 375 0.973 6.693 1 U 2.38e+06 0 e 0 0 0 0 376 0.969 8.654 1 U 5.53e+05 0 e 0 0 0 0 377 4.199 2.157 1 U 3.09e+06 0 e 0 0 0 0 378 4.292 1.959 1 U 4.33e+06 0 e 0 0 0 0 379 4.293 1.858 1 U 6.83e+05 0 e 0 0 0 0 380 4.296 1.759 1 U 5.7e+05 0 e 0 0 0 0 381 4.719 1.728 1 U 5.55e+05 0 e 0 0 0 0 382 4.702 1.611 1 U 3.39e+05 0 e 0 0 0 0 383 7.134 2.357 1 U 8.5e+05 0 e 0 0 0 0 384 7.364 2.168 1 U 4.36e+05 0 e 0 0 0 0 385 3.632 2.357 1 U 2.04e+06 0 e 0 0 0 0 386 1.479 3.133 1 U 2.17e+07 0 e 0 0 0 0 387 2.075 4.993 1 U 8.18e+05 0 e 0 0 0 0 388 4.513 7.420 1 U 6.03e+05 0 e 0 0 0 0 389 4.521 7.366 1 U 3.23e+05 0 e 0 0 0 0 390 1.697 0.957 1 U 1.57e+07 0 e 0 0 0 0 391 3.360 1.990 1 U 6.46e+06 0 e 0 0 0 0 392 3.483 1.382 1 U 4.25e+06 0 e 0 0 0 0 393 0.923 3.357 1 U 4.42e+06 0 e 0 0 0 0 394 1.190 7.371 1 U 1.45e+06 0 e 0 0 0 0 395 1.724 7.365 1 U 2.75e+05 0 e 0 0 0 0 396 7.417 4.594 1 U 2.74e+06 0 e 0 0 0 0 397 2.389 1.599 1 U 1.7e+06 0 e 0 0 0 0 398 7.357 2.993 1 U 5.08e+05 0 e 0 0 0 0 399 1.513 2.299 1 U 7.1e+05 0 e 0 0 0 0 400 0.796 2.310 1 U 4.96e+05 0 e 0 0 0 0 401 2.386 2.997 1 U 5.25e+06 0 e 0 0 0 0 402 2.983 1.501 1 U 7.15e+05 0 e 0 0 0 0 403 1.954 0.963 1 U 4.66e+06 0 e 0 0 0 0 404 2.578 0.950 1 U 6.86e+05 0 e 0 0 0 0 405 1.720 0.966 1 U 1.37e+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 . . 31003 1 2 . . H 1 H . . 7204.6 Hz . . . 4.97 . . 31003 1 stop_ save_