data_31000 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31000 _Entry.Title ; Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water 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. . . 31000 2 R. Tejero R. . . . 31000 3 G. Montelione G. T. . . 31000 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31000 cis/trans . 31000 'cyclic peptide' . 31000 'de novo design' . 31000 'membrane permeability' . 31000 'non natural amino acids' . 31000 'switch peptides' . 31000 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31000 spectral_peak_list 2 31000 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 31000 '15N chemical shifts' 4 31000 '1H chemical shifts' 60 31000 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' 31000 1 . . 2022-09-08 2022-03-14 original author 'original release' 31000 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7UBF 'BMRB Entry Tracking System' 31000 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31000 _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. . . . 31000 1 2 J. O'Connor J. . . . 31000 1 3 S. Rettie S. . . . 31000 1 4 Y. Huang Y. H. . . 31000 1 5 T. Ramelot T. A. . . 31000 1 6 V. Mulligan V. K. . . 31000 1 7 G. Alpkilic G. G. . . 31000 1 8 J. Palmer J. . . . 31000 1 9 A. Bera A. K. . . 31000 1 10 M. Bick M. . . . 31000 1 11 M. 'Di Piazza' M. . . . 31000 1 12 X. Li X. . . . 31000 1 13 P. Hosseinzadeh P. . . . 31000 1 14 T. Craven T. W. . . 31000 1 15 R. Tejero R. . . . 31000 1 16 A. Lauko A. . . . 31000 1 17 R. Choi R. . . . 31000 1 18 C. Glynn C. . . . 31000 1 19 L. Dong L. L. . . 31000 1 20 R. Griffin R. . . . 31000 1 21 W. 'van Voorhis' W. . . . 31000 1 22 J. Rodriguez J. . . . 31000 1 23 L. Stewart L. . . . 31000 1 24 G. Montelione G. T. . . 31000 1 25 D. Craik D. . . . 31000 1 26 D. Baker D. . . . 31000 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31000 _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 . . . . . . 31000 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31000 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31000 _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 . 31000 1 2 . MLE . 31000 1 3 . DPR . 31000 1 4 . LEU . 31000 1 5 . DVA . 31000 1 6 . MLE . 31000 1 7 . DPR . 31000 1 8 . LEU . 31000 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 31000 1 . MLE 2 2 31000 1 . DPR 3 3 31000 1 . LEU 4 4 31000 1 . DVA 5 5 31000 1 . MLE 6 6 31000 1 . DPR 7 7 31000 1 . LEU 8 8 31000 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 31000 _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 . . . . . . . . . . . . . 31000 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 31000 _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' . . . . . . . . . . . . . . . . 31000 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 31000 _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 31000 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31000 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 31000 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 31000 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 31000 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 31000 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 31000 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 31000 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 31000 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 . 31000 DPR CA CA CA CA . C . . R 0 . . . 1 N N . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 31000 DPR CB CB CB CB . C . . N 0 . . . 1 N N . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 31000 DPR CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 31000 DPR CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 31000 DPR C C C C . C . . N 0 . . . 1 N N . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 31000 DPR O O O O . O . . N 0 . . . 1 N N . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 31000 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.393 -0.753 0.180 8 . 31000 DPR H H H HT1 . H . . N 0 . . . 1 N Y . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 31000 DPR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 31000 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 31000 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 31000 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 31000 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 31000 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 31000 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 31000 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -3.237 -0.500 -0.219 17 . 31000 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 . 31000 DPR 2 . SING N CD N N 2 . 31000 DPR 3 . SING N H N N 3 . 31000 DPR 4 . SING CA CB N N 4 . 31000 DPR 5 . SING CA C N N 5 . 31000 DPR 6 . SING CA HA N N 6 . 31000 DPR 7 . SING CB CG N N 7 . 31000 DPR 8 . SING CB HB2 N N 8 . 31000 DPR 9 . SING CB HB3 N N 9 . 31000 DPR 10 . SING CG CD N N 10 . 31000 DPR 11 . SING CG HG2 N N 11 . 31000 DPR 12 . SING CG HG3 N N 12 . 31000 DPR 13 . SING CD HD2 N N 13 . 31000 DPR 14 . SING CD HD3 N N 14 . 31000 DPR 15 . DOUB C O N N 15 . 31000 DPR 16 . SING C OXT N N 16 . 31000 DPR 17 . SING OXT HXT N N 17 . 31000 DPR stop_ save_ save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 31000 _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 31000 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31000 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31000 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 31000 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 31000 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 31000 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 31000 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 31000 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 31000 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 . 31000 DVA CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 31000 DVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 31000 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 31000 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 31000 DVA C C C C . C . . N 0 . . . 1 N N . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 31000 DVA O O O O . O . . N 0 . . . 1 N N . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 31000 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 31000 DVA H H H 1HN . H . . N 0 . . . 1 N N . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 31000 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 31000 DVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 31000 DVA HB HB HB HB . H . . N 0 . . . 1 N N . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 31000 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 N N . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 31000 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 N N . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 31000 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 N N . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 31000 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 31000 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 31000 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 31000 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 31000 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 . 31000 DVA 2 . SING N H N N 2 . 31000 DVA 3 . SING N H2 N N 3 . 31000 DVA 4 . SING CA CB N N 4 . 31000 DVA 5 . SING CA C N N 5 . 31000 DVA 6 . SING CA HA N N 6 . 31000 DVA 7 . SING CB CG1 N N 7 . 31000 DVA 8 . SING CB CG2 N N 8 . 31000 DVA 9 . SING CB HB N N 9 . 31000 DVA 10 . SING CG1 HG11 N N 10 . 31000 DVA 11 . SING CG1 HG12 N N 11 . 31000 DVA 12 . SING CG1 HG13 N N 12 . 31000 DVA 13 . SING CG2 HG21 N N 13 . 31000 DVA 14 . SING CG2 HG22 N N 14 . 31000 DVA 15 . SING CG2 HG23 N N 15 . 31000 DVA 16 . DOUB C O N N 16 . 31000 DVA 17 . SING C OXT N N 17 . 31000 DVA 18 . SING OXT HXT N N 18 . 31000 DVA stop_ save_ save_chem_comp_MLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLE _Chem_comp.Entry_ID 31000 _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 31000 MLE CC(C)C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31000 MLE CN[C@@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 31000 MLE CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 31000 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 31000 MLE O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 31000 MLE XJODGRWDFZVTKW-LURJTMIESA-N InChIKey InChI 1.03 31000 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 31000 MLE N-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 31000 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 . 31000 MLE CN CN CN CN . C . . N 0 . . . 1 N N . . . . 50.979 . 48.816 . 16.164 . -1.155 -2.413 0.354 2 . 31000 MLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 52.977 . 47.516 . 17.110 . -0.394 -0.122 0.163 3 . 31000 MLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 52.370 . 46.213 . 16.570 . 0.777 0.659 -0.436 4 . 31000 MLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 51.273 . 45.532 . 17.410 . 2.086 -0.071 -0.132 5 . 31000 MLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 50.705 . 44.360 . 16.658 . 3.241 0.631 -0.850 6 . 31000 MLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 51.839 . 45.133 . 18.760 . 2.340 -0.058 1.376 7 . 31000 MLE C C C C . C . . N 0 . . . 1 N N . . . . 54.055 . 48.096 . 16.204 . -1.667 0.665 -0.014 8 . 31000 MLE O O O O . O . . N 0 . . . 1 N N . . . . 53.968 . 49.218 . 15.705 . -2.364 0.475 -0.982 9 . 31000 MLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 55.144 . 47.362 . 15.998 . -2.025 1.577 0.903 10 . 31000 MLE H H H HN . H . . N 0 . . . 1 N Y . . . . 52.262 . 49.288 . 17.662 . 0.378 -1.742 -0.845 11 . 31000 MLE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 50.198 . 49.510 . 16.508 . -0.510 -2.609 1.211 12 . 31000 MLE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 51.586 . 49.303 . 15.386 . -2.115 -2.032 0.701 13 . 31000 MLE HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 50.509 . 47.912 . 15.750 . -1.311 -3.337 -0.203 14 . 31000 MLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 53.509 . 47.325 . 18.054 . -0.214 -0.287 1.226 15 . 31000 MLE HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 51.922 . 46.451 . 15.594 . 0.647 0.737 -1.516 16 . 31000 MLE HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 53.195 . 45.491 . 16.479 . 0.808 1.658 -0.001 17 . 31000 MLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 50.446 . 46.234 . 17.592 . 2.017 -1.102 -0.480 18 . 31000 MLE HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 N N . . . . 49.923 . 43.879 . 17.264 . 4.160 0.065 -0.700 19 . 31000 MLE HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 N N . . . . 50.271 . 44.709 . 15.709 . 3.022 0.694 -1.916 20 . 31000 MLE HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 N N . . . . 51.506 . 43.635 . 16.451 . 3.363 1.636 -0.444 21 . 31000 MLE HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 N N . . . . 51.054 . 44.647 . 19.358 . 1.518 -0.558 1.888 22 . 31000 MLE HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 N N . . . . 52.675 . 44.433 . 18.615 . 3.273 -0.578 1.593 23 . 31000 MLE HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 N N . . . . 52.198 . 46.030 . 19.286 . 2.410 0.973 1.724 24 . 31000 MLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 55.752 . 47.844 . 15.450 . -2.850 2.057 0.746 25 . 31000 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 . 31000 MLE 2 . SING N CA N N 2 . 31000 MLE 3 . SING N H N N 3 . 31000 MLE 4 . SING CN HN1 N N 4 . 31000 MLE 5 . SING CN HN2 N N 5 . 31000 MLE 6 . SING CN HN3 N N 6 . 31000 MLE 7 . SING CA CB N N 7 . 31000 MLE 8 . SING CA C N N 8 . 31000 MLE 9 . SING CA HA N N 9 . 31000 MLE 10 . SING CB CG N N 10 . 31000 MLE 11 . SING CB HB2 N N 11 . 31000 MLE 12 . SING CB HB3 N N 12 . 31000 MLE 13 . SING CG CD1 N N 13 . 31000 MLE 14 . SING CG CD2 N N 14 . 31000 MLE 15 . SING CG HG N N 15 . 31000 MLE 16 . SING CD1 HD11 N N 16 . 31000 MLE 17 . SING CD1 HD12 N N 17 . 31000 MLE 18 . SING CD1 HD13 N N 18 . 31000 MLE 19 . SING CD2 HD21 N N 19 . 31000 MLE 20 . SING CD2 HD22 N N 20 . 31000 MLE 21 . SING CD2 HD23 N N 21 . 31000 MLE 22 . DOUB C O N N 22 . 31000 MLE 23 . SING C OXT N N 23 . 31000 MLE 24 . SING OXT HXT N N 24 . 31000 MLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31000 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '6 mg/L peptide, 0.03 % TMS, 50% H2O / 50% DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O / 50% 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/L 2 . . . 31000 1 2 TMS 'natural abundance' . . . . . . 0.03 . . % 0.003 . . . 31000 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31000 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '6 mg/mL peptide, 0.03 % TMS, 50% D2O/50% DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% D2O/50% 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 . . . 31000 2 2 TMS 'natural abundance' . . . . . . 0.03 . . % 0.003 . . . 31000 2 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 31000 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 0.0 . 'Not defined' 31000 1 pressure 1 . atm 31000 1 temperature 293 1 K 31000 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31000 _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' . . 31000 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31000 1 'structure calculation' . 31000 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31000 _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' . . 31000 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31000 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31000 _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' . . 31000 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31000 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31000 _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' . . 31000 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31000 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31000 _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' . . 31000 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31000 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 31000 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31000 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CP TCI - Mohawk RPI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _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 31000 _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 . . . 31000 1 2 NMR_spectrometer_2 Bruker 'AVANCE II' . 600 . . . 31000 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 31000 _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 . . . . . . . . . . . . . . . . . 31000 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31000 1 3 '1D 1H' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31000 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31000 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31000 1 6 '2D 1H-1H ROESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31000 1 7 '2D 1H-1H COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31000 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31000 1 9 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31000 1 10 '2D 1H-15N SOFAST' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31000 1 11 '1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31000 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 31000 _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 . . . . . 31000 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31000 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31000 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 31000 _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' . . . 31000 1 2 '2D 1H-1H NOESY' . . . 31000 1 3 '1D 1H' . . . 31000 1 4 '2D 1H-1H NOESY' . . . 31000 1 5 '2D 1H-1H TOCSY' . . . 31000 1 6 '2D 1H-1H ROESY' . . . 31000 1 7 '2D 1H-1H COSY' . . . 31000 1 8 '2D 1H-13C HSQC' . . . 31000 1 9 '2D 1H-13C HSQC-TOCSY' . . . 31000 1 10 '2D 1H-15N SOFAST' . . . 31000 1 11 '1H-13C HMBC' . . . 31000 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 8.02 0.02 . . . . . . A 1 DVA H1 . 31000 1 2 . 1 . 1 1 1 DVA C C 13 173.6 0.2 . . . . . . A 1 DVA C . 31000 1 3 . 1 . 1 1 1 DVA N N 15 116.7 0.2 . . . . . . A 1 DVA N . 31000 1 4 . 1 . 1 1 1 DVA CA C 13 55.4 0.2 . . . . . . A 1 DVA CA . 31000 1 5 . 1 . 1 1 1 DVA CB C 13 31.0 0.2 . . . . . . A 1 DVA CB . 31000 1 6 . 1 . 1 1 1 DVA CG1 C 13 19.1 0.2 . . . . . . A 1 DVA CG1 . 31000 1 7 . 1 . 1 1 1 DVA CG2 C 13 17.4 0.2 . . . . . . A 1 DVA CG2 . 31000 1 8 . 1 . 1 1 1 DVA HA H 1 4.64 0.02 . . . . . . A 1 DVA HA . 31000 1 9 . 1 . 1 1 1 DVA HB H 1 2.07 0.02 . . . . . . A 1 DVA HB . 31000 1 10 . 1 . 1 1 1 DVA HG11 H 1 0.90 0.02 . . . . . . A 1 DVA HG11 . 31000 1 11 . 1 . 1 1 1 DVA HG21 H 1 0.88 0.02 . . . . . . A 1 DVA HG21 . 31000 1 12 . 1 . 1 2 2 MLE CA C 13 53.6 0.2 . . . . . . A 2 MLE CA . 31000 1 13 . 1 . 1 2 2 MLE CB C 13 36.1 0.2 . . . . . . A 2 MLE CB . 31000 1 14 . 1 . 1 2 2 MLE CD1 C 13 23.2 0.2 . . . . . . A 2 MLE CD1 . 31000 1 15 . 1 . 1 2 2 MLE CD2 C 13 21.4 0.2 . . . . . . A 2 MLE CD2 . 31000 1 16 . 1 . 1 2 2 MLE CG C 13 24.7 0.2 . . . . . . A 2 MLE CG . 31000 1 17 . 1 . 1 2 2 MLE CN C 13 31.3 0.2 . . . . . . A 2 MLE CN . 31000 1 18 . 1 . 1 2 2 MLE HA H 1 5.13 0.02 . . . . . . A 2 MLE HA . 31000 1 19 . 1 . 1 2 2 MLE HB2 H 1 1.79 0.02 . . . . . . A 2 MLE HB2 . 31000 1 20 . 1 . 1 2 2 MLE HB3 H 1 1.49 0.02 . . . . . . A 2 MLE HB3 . 31000 1 21 . 1 . 1 2 2 MLE HD11 H 1 0.95 0.02 . . . . . . A 2 MLE HD11 . 31000 1 22 . 1 . 1 2 2 MLE HD21 H 1 0.89 0.02 . . . . . . A 2 MLE HD21 . 31000 1 23 . 1 . 1 2 2 MLE HG H 1 1.50 0.02 . . . . . . A 2 MLE HG . 31000 1 24 . 1 . 1 2 2 MLE HN1 H 1 3.09 0.02 . . . . . . A 2 MLE HN1 . 31000 1 25 . 1 . 1 3 3 DPR CA C 13 60.9 0.2 . . . . . . A 3 DPR CA . 31000 1 26 . 1 . 1 3 3 DPR CB C 13 29.5 0.2 . . . . . . A 3 DPR CB . 31000 1 27 . 1 . 1 3 3 DPR CD C 13 47.8 0.2 . . . . . . A 3 DPR CD . 31000 1 28 . 1 . 1 3 3 DPR CG C 13 24.5 0.2 . . . . . . A 3 DPR CG . 31000 1 29 . 1 . 1 3 3 DPR HA H 1 4.40 0.02 . . . . . . A 3 DPR HA . 31000 1 30 . 1 . 1 3 3 DPR HB2 H 1 2.23 0.02 . . . . . . A 3 DPR HB2 . 31000 1 31 . 1 . 1 3 3 DPR HB3 H 1 1.92 0.02 . . . . . . A 3 DPR HB3 . 31000 1 32 . 1 . 1 3 3 DPR HD2 H 1 3.71 0.02 . . . . . . A 3 DPR HD2 . 31000 1 33 . 1 . 1 3 3 DPR HD3 H 1 3.65 0.02 . . . . . . A 3 DPR HD3 . 31000 1 34 . 1 . 1 3 3 DPR HG2 H 1 1.97 0.02 . . . . . . A 3 DPR HG2 . 31000 1 35 . 1 . 1 3 3 DPR HG3 H 1 1.90 0.02 . . . . . . A 3 DPR HG3 . 31000 1 36 . 1 . 1 4 4 LEU H H 1 7.30 0.02 . . . . . . A 4 LEU H . 31000 1 37 . 1 . 1 4 4 LEU HA H 1 4.51 0.02 . . . . . . A 4 LEU HA . 31000 1 38 . 1 . 1 4 4 LEU HB2 H 1 1.36 0.02 . . . . . . A 4 LEU HB2 . 31000 1 39 . 1 . 1 4 4 LEU HB3 H 1 1.36 0.02 . . . . . . A 4 LEU HB3 . 31000 1 40 . 1 . 1 4 4 LEU HG H 1 1.46 0.02 . . . . . . A 4 LEU HG . 31000 1 41 . 1 . 1 4 4 LEU HD11 H 1 0.82 0.02 . . . . . . A 4 LEU HD11 . 31000 1 42 . 1 . 1 4 4 LEU HD12 H 1 0.82 0.02 . . . . . . A 4 LEU HD12 . 31000 1 43 . 1 . 1 4 4 LEU HD13 H 1 0.82 0.02 . . . . . . A 4 LEU HD13 . 31000 1 44 . 1 . 1 4 4 LEU HD21 H 1 0.82 0.02 . . . . . . A 4 LEU HD21 . 31000 1 45 . 1 . 1 4 4 LEU HD22 H 1 0.82 0.02 . . . . . . A 4 LEU HD22 . 31000 1 46 . 1 . 1 4 4 LEU HD23 H 1 0.82 0.02 . . . . . . A 4 LEU HD23 . 31000 1 47 . 1 . 1 4 4 LEU CA C 13 51.7 0.2 . . . . . . A 4 LEU CA . 31000 1 48 . 1 . 1 4 4 LEU CB C 13 41.3 0.2 . . . . . . A 4 LEU CB . 31000 1 49 . 1 . 1 4 4 LEU CG C 13 24.8 0.2 . . . . . . A 4 LEU CG . 31000 1 50 . 1 . 1 4 4 LEU CD1 C 13 23.1 0.2 . . . . . . A 4 LEU CD1 . 31000 1 51 . 1 . 1 4 4 LEU CD2 C 13 21.1 0.2 . . . . . . A 4 LEU CD2 . 31000 1 52 . 1 . 1 4 4 LEU N N 15 116.83 0.2 . . . . . . A 4 LEU N . 31000 1 53 . 2 . 1 1 1 DVA H1 H 1 8.76 0.02 . . . . . . B 21 DVA H1 . 31000 1 54 . 2 . 1 1 1 DVA C C 13 171.5 0.2 . . . . . . B 21 DVA C . 31000 1 55 . 2 . 1 1 1 DVA N N 15 120.7 0.2 . . . . . . B 21 DVA N . 31000 1 56 . 2 . 1 1 1 DVA CA C 13 54.5 0.2 . . . . . . B 21 DVA CA . 31000 1 57 . 2 . 1 1 1 DVA CB C 13 31.5 0.2 . . . . . . B 21 DVA CB . 31000 1 58 . 2 . 1 1 1 DVA CG1 C 13 18.7 0.2 . . . . . . B 21 DVA CG1 . 31000 1 59 . 2 . 1 1 1 DVA CG2 C 13 18.7 0.2 . . . . . . B 21 DVA CG2 . 31000 1 60 . 2 . 1 1 1 DVA HA H 1 4.89 0.02 . . . . . . B 21 DVA HA . 31000 1 61 . 2 . 1 1 1 DVA HB H 1 2.06 0.02 . . . . . . B 21 DVA HB . 31000 1 62 . 2 . 1 1 1 DVA HG11 H 1 0.85 0.02 . . . . . . B 21 DVA HG11 . 31000 1 63 . 2 . 1 1 1 DVA HG21 H 1 0.81 0.02 . . . . . . B 21 DVA HG21 . 31000 1 64 . 2 . 1 2 2 MLE CA C 13 52.6 0.2 . . . . . . B 22 MLE CA . 31000 1 65 . 2 . 1 2 2 MLE CB C 13 38.0 0.2 . . . . . . B 22 MLE CB . 31000 1 66 . 2 . 1 2 2 MLE CD1 C 13 22.8 0.2 . . . . . . B 22 MLE CD1 . 31000 1 67 . 2 . 1 2 2 MLE CD2 C 13 22.7 0.2 . . . . . . B 22 MLE CD2 . 31000 1 68 . 2 . 1 2 2 MLE CG C 13 24.5 0.2 . . . . . . B 22 MLE CG . 31000 1 69 . 2 . 1 2 2 MLE CN C 13 30.6 0.2 . . . . . . B 22 MLE CN . 31000 1 70 . 2 . 1 2 2 MLE HA H 1 5.29 0.02 . . . . . . B 22 MLE HA . 31000 1 71 . 2 . 1 2 2 MLE HB2 H 1 1.80 0.02 . . . . . . B 22 MLE HB2 . 31000 1 72 . 2 . 1 2 2 MLE HB3 H 1 1.25 0.02 . . . . . . B 22 MLE HB3 . 31000 1 73 . 2 . 1 2 2 MLE HD11 H 1 0.84 0.02 . . . . . . B 22 MLE HD11 . 31000 1 74 . 2 . 1 2 2 MLE HD21 H 1 0.84 0.02 . . . . . . B 22 MLE HD21 . 31000 1 75 . 2 . 1 2 2 MLE HG H 1 1.37 0.02 . . . . . . B 22 MLE HG . 31000 1 76 . 2 . 1 2 2 MLE HN1 H 1 2.94 0.02 . . . . . . B 22 MLE HN1 . 31000 1 77 . 2 . 1 3 3 DPR CA C 13 59.6 0.2 . . . . . . B 23 DPR CA . 31000 1 78 . 2 . 1 3 3 DPR CB C 13 33.2 0.2 . . . . . . B 23 DPR CB . 31000 1 79 . 2 . 1 3 3 DPR CD C 13 48.2 0.2 . . . . . . B 23 DPR CD . 31000 1 80 . 2 . 1 3 3 DPR CG C 13 22.2 0.2 . . . . . . B 23 DPR CG . 31000 1 81 . 2 . 1 3 3 DPR HA H 1 4.20 0.02 . . . . . . B 23 DPR HA . 31000 1 82 . 2 . 1 3 3 DPR HB2 H 1 2.31 0.02 . . . . . . B 23 DPR HB2 . 31000 1 83 . 2 . 1 3 3 DPR HB3 H 1 2.03 0.02 . . . . . . B 23 DPR HB3 . 31000 1 84 . 2 . 1 3 3 DPR HD2 H 1 3.53 0.02 . . . . . . B 23 DPR HD2 . 31000 1 85 . 2 . 1 3 3 DPR HD3 H 1 3.44 0.02 . . . . . . B 23 DPR HD3 . 31000 1 86 . 2 . 1 3 3 DPR HG2 H 1 1.86 0.02 . . . . . . B 23 DPR HG2 . 31000 1 87 . 2 . 1 3 3 DPR HG3 H 1 1.64 0.02 . . . . . . B 23 DPR HG3 . 31000 1 88 . 2 . 1 4 4 LEU H H 1 8.33 0.02 . . . . . . B 24 LEU H . 31000 1 89 . 2 . 1 4 4 LEU HA H 1 4.59 0.02 . . . . . . B 24 LEU HA . 31000 1 90 . 2 . 1 4 4 LEU HB2 H 1 1.84 0.02 . . . . . . B 24 LEU HB2 . 31000 1 91 . 2 . 1 4 4 LEU HB3 H 1 1.48 0.02 . . . . . . B 24 LEU HB3 . 31000 1 92 . 2 . 1 4 4 LEU HG H 1 1.46 0.02 . . . . . . B 24 LEU HG . 31000 1 93 . 2 . 1 4 4 LEU HD11 H 1 0.92 0.02 . . . . . . B 24 LEU HD11 . 31000 1 94 . 2 . 1 4 4 LEU HD12 H 1 0.92 0.02 . . . . . . B 24 LEU HD12 . 31000 1 95 . 2 . 1 4 4 LEU HD13 H 1 0.92 0.02 . . . . . . B 24 LEU HD13 . 31000 1 96 . 2 . 1 4 4 LEU HD21 H 1 0.87 0.02 . . . . . . B 24 LEU HD21 . 31000 1 97 . 2 . 1 4 4 LEU HD22 H 1 0.87 0.02 . . . . . . B 24 LEU HD22 . 31000 1 98 . 2 . 1 4 4 LEU HD23 H 1 0.87 0.02 . . . . . . B 24 LEU HD23 . 31000 1 99 . 2 . 1 4 4 LEU CA C 13 51.1 0.2 . . . . . . B 24 LEU CA . 31000 1 100 . 2 . 1 4 4 LEU CB C 13 41.6 0.2 . . . . . . B 24 LEU CB . 31000 1 101 . 2 . 1 4 4 LEU CG C 13 24.0 0.2 . . . . . . B 24 LEU CG . 31000 1 102 . 2 . 1 4 4 LEU CD1 C 13 23.6 0.2 . . . . . . B 24 LEU CD1 . 31000 1 103 . 2 . 1 4 4 LEU CD2 C 13 20.7 0.2 . . . . . . B 24 LEU CD2 . 31000 1 104 . 2 . 1 4 4 LEU N N 15 116.2 0.2 . . . . . . B 24 LEU N . 31000 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 31000 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 4 _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 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 3.639 5.116 1 U 4.680000E+05 0.000000E+00 e 0 0 0 2 3.715 5.117 1 U 5.410000E+05 0.000000E+00 e 0 0 0 3 2.931 4.890 1 U 1.300000E+06 0.000000E+00 e 0 0 0 4 1.797 5.292 1 U 3.520000E+05 0.000000E+00 e 0 0 0 5 1.778 5.119 1 U 2.020000E+05 0.000000E+00 e 0 0 0 6 1.499 5.114 1 U 1.860000E+05 0.000000E+00 e 0 0 0 7 8.771 5.292 1 U 6.860000E+04 0.000000E+00 e 0 0 0 8 8.771 4.902 1 U 1.140000E+05 0.000000E+00 e 0 0 0 9 4.201 5.290 1 U 4.450000E+05 0.000000E+00 e 0 0 0 10 2.931 5.286 1 U 1.180000E+05 0.000000E+00 e 0 0 0 11 1.250 5.284 1 U 2.680000E+05 0.000000E+00 e 0 0 0 12 0.840 5.294 1 U 4.760000E+05 0.000000E+00 e 0 0 0 13 1.379 5.294 1 U 7.600000E+04 0.000000E+00 e 0 0 0 14 1.836 4.189 1 U 7.200000E+04 0.000000E+00 e 0 0 0 15 2.020 4.199 1 U 2.230000E+05 0.000000E+00 e 0 0 0 16 2.302 4.200 1 U 4.320000E+05 0.000000E+00 e 0 0 0 17 5.294 4.202 1 U 5.020000E+05 0.000000E+00 e 0 0 0 18 5.295 2.938 1 U 2.070000E+05 0.000000E+00 e 0 0 0 19 0.897 3.089 1 U 3.850000E+05 0.000000E+00 e 0 0 0 20 0.819 3.089 1 U 2.890000E+05 0.000000E+00 e 0 0 0 21 0.952 3.088 1 U 1.320000E+05 0.000000E+00 e 0 0 0 22 1.363 3.089 1 U 1.610000E+05 0.000000E+00 e 0 0 0 23 1.466 3.088 1 U 5.870000E+05 0.000000E+00 e 0 0 0 24 1.782 3.086 1 U 5.790000E+05 0.000000E+00 e 0 0 0 25 2.074 3.088 1 U 3.940000E+05 0.000000E+00 e 0 0 0 26 2.071 2.938 1 U 2.970000E+05 0.000000E+00 e 0 0 0 27 1.798 2.937 1 U 4.690000E+05 0.000000E+00 e 0 0 0 28 1.369 2.938 1 U 1.320000E+05 0.000000E+00 e 0 0 0 29 1.251 2.937 1 U 4.890000E+05 0.000000E+00 e 0 0 0 30 0.842 2.937 1 U 6.140000E+05 0.000000E+00 e 0 0 0 31 5.132 3.093 1 U 7.320000E+04 0.000000E+00 e 0 0 0 32 1.900 4.390 1 U 2.360000E+05 0.000000E+00 e 0 0 0 33 2.232 4.391 1 U 3.670000E+05 0.000000E+00 e 0 0 0 34 1.896 3.715 1 U 3.420000E+05 0.000000E+00 e 0 0 0 35 1.896 3.646 1 U 2.220000E+05 0.000000E+00 e 0 0 0 36 1.988 3.642 1 U 2.080000E+05 0.000000E+00 e 0 0 0 37 1.979 3.712 1 U 1.060000E+05 0.000000E+00 e 0 0 0 38 0.880 3.716 1 U 1.370000E+05 0.000000E+00 e 0 0 0 39 0.882 3.650 1 U 8.290000E+04 0.000000E+00 e 0 0 0 40 1.654 3.532 1 U 2.200000E+05 0.000000E+00 e 0 0 0 41 1.655 3.443 1 U 1.240000E+05 0.000000E+00 e 0 0 0 42 1.843 3.432 1 U 1.710000E+05 0.000000E+00 e 0 0 0 43 1.853 3.538 1 U 1.930000E+05 0.000000E+00 e 0 0 0 44 2.303 3.430 1 U 1.180000E+05 0.000000E+00 e 0 0 0 45 1.501 3.652 1 U 1.420000E+05 0.000000E+00 e 0 0 0 46 5.121 3.641 1 U 5.320000E+05 0.000000E+00 e 0 0 0 47 5.121 3.714 1 U 5.730000E+05 0.000000E+00 e 0 0 0 48 4.201 2.299 1 U 3.190000E+05 0.000000E+00 e 0 0 0 49 4.201 2.029 1 U 1.720000E+05 0.000000E+00 e 0 0 0 50 4.393 2.238 1 U 2.310000E+05 0.000000E+00 e 0 0 0 51 4.381 1.895 1 U 1.040000E+05 0.000000E+00 e 0 0 0 52 4.192 1.658 1 U 4.350000E+04 0.000000E+00 e 0 0 0 53 3.536 1.655 1 U 3.080000E+05 0.000000E+00 e 0 0 0 54 3.438 1.637 1 U 9.720000E+04 0.000000E+00 e 0 0 0 55 3.437 1.849 1 U 2.370000E+05 0.000000E+00 e 0 0 0 56 3.535 1.844 1 U 2.160000E+05 0.000000E+00 e 0 0 0 57 3.436 2.293 1 U 6.570000E+04 0.000000E+00 e 0 0 0 58 3.637 2.229 1 U 8.030000E+04 0.000000E+00 e 0 0 0 59 3.636 1.985 1 U 2.180000E+05 0.000000E+00 e 0 0 0 60 3.711 1.977 1 U 1.350000E+05 0.000000E+00 e 0 0 0 61 3.637 1.897 1 U 1.720000E+05 0.000000E+00 e 0 0 0 62 3.712 1.891 1 U 2.420000E+05 0.000000E+00 e 0 0 0 63 8.011 2.069 1 U 6.120000E+04 0.000000E+00 e 0 0 0 64 8.773 2.071 1 U 9.090000E+04 0.000000E+00 e 0 0 0 65 8.010 1.358 1 U 1.150000E+05 0.000000E+00 e 0 0 0 66 8.012 0.870 1 U 1.400000E+05 0.000000E+00 e 0 0 0 67 5.294 1.791 1 U 2.200000E+05 0.000000E+00 e 0 0 0 68 5.294 1.255 1 U 1.960000E+05 0.000000E+00 e 0 0 0 69 5.295 0.843 1 U 3.640000E+05 0.000000E+00 e 0 0 0 70 2.931 1.795 1 U 1.970000E+05 0.000000E+00 e 0 0 0 71 2.931 1.237 1 U 2.650000E+05 0.000000E+00 e 0 0 0 72 4.903 0.811 1 U 1.990000E+05 0.000000E+00 e 0 0 0 73 4.905 0.845 1 U 1.980000E+05 0.000000E+00 e 0 0 0 74 4.625 0.884 1 U 4.460000E+04 0.000000E+00 e 0 0 0 75 5.120 0.884 1 U 3.310000E+05 0.000000E+00 e 0 0 0 76 3.086 1.775 1 U 3.330000E+05 0.000000E+00 e 0 0 0 77 5.294 1.365 1 U 5.810000E+04 0.000000E+00 e 0 0 0 78 4.493 1.363 1 U 2.180000E+05 0.000000E+00 e 0 0 0 79 5.119 1.782 1 U 1.480000E+05 0.000000E+00 e 0 0 0 80 5.121 1.488 1 U 2.120000E+05 0.000000E+00 e 0 0 0 81 3.642 1.497 1 U 9.630000E+04 0.000000E+00 e 0 0 0 82 3.087 1.474 1 U 2.560000E+05 0.000000E+00 e 0 0 0 83 3.085 2.074 1 U 2.490000E+05 0.000000E+00 e 0 0 0 84 2.929 2.070 1 U 1.110000E+05 0.000000E+00 e 0 0 0 85 2.014 1.647 1 U 1.520000E+05 0.000000E+00 e 0 0 0 86 2.028 1.509 1 U 2.010000E+05 0.000000E+00 e 0 0 0 87 2.300 1.481 1 U 6.870000E+04 0.000000E+00 e 0 0 0 88 1.796 1.253 1 U 1.110000E+06 0.000000E+00 e 0 0 0 89 1.844 1.645 1 U 6.560000E+05 0.000000E+00 e 0 0 0 90 1.649 1.842 1 U 7.540000E+05 0.000000E+00 e 0 0 0 91 1.644 2.016 1 U 1.670000E+05 0.000000E+00 e 0 0 0 92 1.505 2.021 1 U 1.570000E+05 0.000000E+00 e 0 0 0 93 1.483 1.830 1 U 1.030000E+06 0.000000E+00 e 0 0 0 94 1.249 1.794 1 U 1.160000E+06 0.000000E+00 e 0 0 0 95 1.786 1.503 1 U 7.820000E+05 0.000000E+00 e 0 0 0 96 1.839 1.484 1 U 1.200000E+06 0.000000E+00 e 0 0 0 97 0.838 1.242 1 U 2.960000E+05 0.000000E+00 e 0 0 0 98 0.822 1.358 1 U 9.080000E+05 0.000000E+00 e 0 0 0 99 0.820 1.454 1 U 5.530000E+05 0.000000E+00 e 0 0 0 100 0.918 1.500 1 U 4.400000E+05 0.000000E+00 e 0 0 0 101 0.842 1.799 1 U 2.250000E+05 0.000000E+00 e 0 0 0 102 0.952 1.788 1 U 1.200000E+05 0.000000E+00 e 0 0 0 103 0.913 1.844 1 U 2.000000E+05 0.000000E+00 e 0 0 0 104 0.836 2.071 1 U 3.960000E+05 0.000000E+00 e 0 0 0 105 0.878 2.063 1 U 5.080000E+05 0.000000E+00 e 0 0 0 106 3.086 0.901 1 U 2.400000E+05 0.000000E+00 e 0 0 0 107 3.085 0.816 1 U 2.090000E+05 0.000000E+00 e 0 0 0 108 3.636 0.881 1 U 8.940000E+04 0.000000E+00 e 0 0 0 109 3.725 0.879 1 U 1.270000E+05 0.000000E+00 e 0 0 0 110 2.942 0.858 1 U 1.650000E+05 0.000000E+00 e 0 0 0 111 2.930 0.813 1 U 1.650000E+05 0.000000E+00 e 0 0 0 112 2.069 0.909 1 U 3.330000E+05 0.000000E+00 e 0 0 0 113 2.055 0.846 1 U 4.610000E+05 0.000000E+00 e 0 0 0 114 2.068 0.819 1 U 3.790000E+05 0.000000E+00 e 0 0 0 115 1.780 0.944 1 U 1.410000E+05 0.000000E+00 e 0 0 0 116 1.837 0.919 1 U 3.020000E+05 0.000000E+00 e 0 0 0 117 1.839 0.864 1 U 2.420000E+05 0.000000E+00 e 0 0 0 118 1.812 0.847 1 U 2.630000E+05 0.000000E+00 e 0 0 0 119 1.504 0.877 1 U 5.050000E+05 0.000000E+00 e 0 0 0 120 1.360 0.824 1 U 6.770000E+05 0.000000E+00 e 0 0 0 121 1.248 0.824 1 U 3.040000E+05 0.000000E+00 e 0 0 0 122 4.494 0.816 1 U 1.600000E+05 0.000000E+00 e 0 0 0 123 0.820 4.508 1 U 3.050000E+05 0.000000E+00 e 0 0 0 124 1.348 4.494 1 U 3.750000E+05 0.000000E+00 e 0 0 0 125 1.486 4.204 1 U 8.470000E+04 0.000000E+00 e 0 0 0 126 0.882 5.116 1 U 3.520000E+05 0.000000E+00 e 0 0 0 127 0.822 4.888 1 U 2.820000E+05 0.000000E+00 e 0 0 0 128 2.053 4.875 1 U 1.080000E+05 0.000000E+00 e 0 0 0 129 2.931 4.208 1 U 1.000000E+05 0.000000E+00 e 0 0 0 130 0.821 8.766 1 U 1.310000E+05 0.000000E+00 e 0 0 0 131 0.865 7.996 1 U 5.540000E+04 0.000000E+00 e 0 0 0 132 1.349 8.005 1 U 1.070000E+05 0.000000E+00 e 0 0 0 133 2.074 8.016 1 U 7.890000E+04 0.000000E+00 e 0 0 0 134 2.055 8.759 1 U 1.110000E+05 0.000000E+00 e 0 0 0 135 4.904 2.938 1 U 1.720000E+06 0.000000E+00 e 0 0 0 136 2.020 2.303 1 U 6.060000E+05 0.000000E+00 e 0 0 0 137 1.911 2.238 1 U 1.020000E+06 0.000000E+00 e 0 0 0 138 1.857 2.305 1 U 1.670000E+05 0.000000E+00 e 0 0 0 139 2.303 2.033 1 U 8.930000E+05 0.000000E+00 e 0 0 0 140 2.232 1.904 1 U 9.610000E+05 0.000000E+00 e 0 0 0 141 2.232 1.904 1 U 9.610000E+05 0.000000E+00 e 0 0 0 142 2.301 1.856 1 U 1.340000E+05 0.000000E+00 e 0 0 0 143 4.902 2.064 1 U 1.100000E+05 0.000000E+00 e 0 0 0 144 3.074 1.349 1 U 6.420000E+04 0.000000E+00 e 0 0 0 145 0.904 1.470 1 U 3.780000E+05 0.000000E+00 e 0 0 0 146 0.887 1.508 1 U 3.850000E+05 0.000000E+00 e 0 0 0 147 1.781 1.374 1 U 6.720000E+04 0.000000E+00 e 0 0 0 148 2.231 3.656 1 U 7.270000E+04 0.000000E+00 e 0 0 0 149 8.773 0.843 1 U 6.830000E+04 0.000000E+00 e 0 0 0 150 8.757 0.809 1 U 1.080000E+05 0.000000E+00 e 0 0 0 151 5.307 8.778 1 U 4.440000E+04 0.000000E+00 e 0 0 0 152 4.905 8.758 1 U 6.800000E+04 0.000000E+00 e 0 0 0 153 4.493 8.013 1 U 9.960000E+04 0.000000E+00 e 0 0 0 154 3.654 3.717 1 U 1.510000E+06 0.000000E+00 e 0 0 0 155 3.712 3.652 1 U 1.180000E+06 0.000000E+00 e 0 0 0 156 3.436 3.533 1 U 1.700000E+06 0.000000E+00 e 0 0 0 157 3.534 3.439 1 U 1.720000E+06 0.000000E+00 e 0 0 0 158 1.489 2.302 1 U 4.760000E+04 0.000000E+00 e 0 0 0 159 1.651 2.298 1 U 5.650000E+04 0.000000E+00 e 0 0 0 160 1.472 1.792 1 U 3.830000E+05 0.000000E+00 e 0 0 0 161 1.374 1.788 1 U 1.410000E+05 0.000000E+00 e 0 0 0 162 4.202 2.931 1 U 9.870000E+04 0.000000E+00 e 0 0 0 163 1.504 1.788 1 U 1.060000E+06 0.000000E+00 e 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 6010 Hz . . . 4.63 . . 31000 1 2 . . H 1 H . . 6002 Hz . . . 4.63 . . 31000 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 31000 _Spectral_peak_list.ID 2 _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 2 _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 'v.1.370 powered by Sparky 3.19' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 2.062 8.767 1 U 2.190000E+06 0.000000E+00 e 0 0 0 2 1.491 8.340 1 U 2.850000E+06 0.000000E+00 e 0 0 0 3 2.031 8.336 1 U 2.560000E+06 0.000000E+00 e 0 0 0 4 0.897 8.012 1 U 2.280000E+06 0.000000E+00 e 0 0 0 5 0.877 8.017 1 U 6.500000E+06 0.000000E+00 e 0 0 0 6 0.819 8.023 1 U 1.510000E+06 0.000000E+00 e 0 0 0 7 1.368 8.019 1 U 4.140000E+06 0.000000E+00 e 0 0 0 8 1.900 8.023 1 U 9.810000E+05 0.000000E+00 e 0 0 0 9 2.064 8.015 1 U 2.540000E+06 0.000000E+00 e 0 0 0 10 4.205 8.761 1 U 2.250000E+06 0.000000E+00 e 0 0 0 11 4.203 8.340 1 U 7.230000E+06 0.000000E+00 e 0 0 0 12 4.903 8.775 1 U 3.640000E+06 0.000000E+00 e 0 0 0 13 5.287 8.776 1 U 2.200000E+06 0.000000E+00 e 0 0 0 14 4.512 8.015 1 U 7.720000E+06 0.000000E+00 e 0 0 0 15 4.589 8.332 1 U 1.510000E+06 0.000000E+00 e 0 0 0 16 4.512 7.299 1 U 4.200000E+06 0.000000E+00 e 0 0 0 17 4.395 7.309 1 U 3.380000E+06 0.000000E+00 e 0 0 0 18 3.712 7.296 1 U 2.170000E+06 0.000000E+00 e 0 0 0 19 3.081 7.296 1 U 1.830000E+06 0.000000E+00 e 0 0 0 20 1.897 7.295 1 U 1.880000E+06 0.000000E+00 e 0 0 0 21 1.468 7.296 1 U 1.670000E+06 0.000000E+00 e 0 0 0 22 1.367 7.296 1 U 5.660000E+06 0.000000E+00 e 0 0 0 23 0.820 7.295 1 U 1.750000E+06 0.000000E+00 e 0 0 0 24 0.847 8.774 1 U 2.040000E+06 0.000000E+00 e 0 0 0 25 0.811 8.776 1 U 4.390000E+06 0.000000E+00 e 0 0 0 26 8.769 8.340 1 U 6.060000E+06 0.000000E+00 e 0 0 0 27 8.333 8.775 1 U 6.900000E+06 0.000000E+00 e 0 0 0 28 7.301 8.013 1 U 4.520000E+06 0.000000E+00 e 0 0 0 29 8.017 7.296 1 U 5.010000E+06 0.000000E+00 e 0 0 0 30 4.202 5.290 1 U 3.560000E+06 0.000000E+00 e 0 0 0 31 3.712 5.130 1 U 2.170000E+06 0.000000E+00 e 0 0 0 32 3.651 5.132 1 U 2.050000E+06 0.000000E+00 e 0 0 0 33 2.305 8.325 1 U 9.250000E+05 0.000000E+00 e 0 0 0 34 3.085 8.010 1 U 1.100000E+06 0.000000E+00 e 0 0 0 35 2.938 8.777 1 U 1.180000E+06 0.000000E+00 e 0 0 0 36 0.841 5.290 1 U 3.110000E+06 0.000000E+00 e 0 0 0 37 0.888 5.146 1 U 2.070000E+06 0.000000E+00 e 0 0 0 38 1.797 5.290 1 U 2.280000E+06 0.000000E+00 e 0 0 0 39 1.852 3.538 1 U 2.280000E+06 0.000000E+00 e 0 0 0 40 1.853 3.451 1 U 1.800000E+06 0.000000E+00 e 0 0 0 41 1.649 3.447 1 U 9.660000E+05 0.000000E+00 e 0 0 0 42 1.637 3.538 1 U 1.120000E+06 0.000000E+00 e 0 0 0 43 1.983 3.639 1 U 1.750000E+06 0.000000E+00 e 0 0 0 44 1.985 3.702 1 U -1.220000E+05 0.000000E+00 e 0 0 0 45 1.899 3.704 1 U 2.020000E+06 0.000000E+00 e 0 0 0 46 1.899 3.639 1 U 1.060000E+06 0.000000E+00 e 0 0 0 47 1.488 3.636 1 U 9.440000E+05 0.000000E+00 e 0 0 0 48 0.890 3.653 1 U 1.110000E+06 0.000000E+00 e 0 0 0 49 0.887 3.725 1 U 6.960000E+05 0.000000E+00 e 0 0 0 50 5.138 3.651 1 U 6.000000E+06 0.000000E+00 e 0 0 0 51 5.138 3.711 1 U 5.630000E+06 0.000000E+00 e 0 0 0 52 5.287 2.935 1 U 3.490000E+06 0.000000E+00 e 0 0 0 53 5.138 3.082 1 U 2.970000E+06 0.000000E+00 e 0 0 0 54 4.899 2.936 1 U 2.920000E+07 0.000000E+00 e 0 0 0 55 4.204 2.935 1 U 2.760000E+06 0.000000E+00 e 0 0 0 56 2.069 3.083 1 U 6.660000E+06 0.000000E+00 e 0 0 0 57 2.061 2.935 1 U 3.810000E+06 0.000000E+00 e 0 0 0 58 1.792 2.935 1 U 4.960000E+06 0.000000E+00 e 0 0 0 59 1.778 3.083 1 U 9.550000E+06 0.000000E+00 e 0 0 0 60 1.471 3.083 1 U 5.650000E+06 0.000000E+00 e 0 0 0 61 1.510 3.083 1 U 3.340000E+06 0.000000E+00 e 0 0 0 62 1.367 3.082 1 U 4.110000E+06 0.000000E+00 e 0 0 0 63 1.369 2.935 1 U 1.410000E+06 0.000000E+00 e 0 0 0 64 1.255 2.935 1 U 5.630000E+06 0.000000E+00 e 0 0 0 65 0.848 2.936 1 U 1.200000E+07 0.000000E+00 e 0 0 0 66 0.900 3.083 1 U 6.990000E+06 0.000000E+00 e 0 0 0 67 0.953 3.083 1 U 2.660000E+06 0.000000E+00 e 0 0 0 68 0.820 3.083 1 U 9.100000E+06 0.000000E+00 e 0 0 0 69 1.905 2.244 1 U 1.380000E+07 0.000000E+00 e 0 0 0 70 2.031 2.320 1 U 8.820000E+06 0.000000E+00 e 0 0 0 71 4.202 2.294 1 U 3.780000E+06 0.000000E+00 e 0 0 0 72 4.395 2.235 1 U 6.930000E+06 0.000000E+00 e 0 0 0 73 5.291 1.795 1 U 2.810000E+06 0.000000E+00 e 0 0 0 74 5.138 1.780 1 U 3.540000E+06 0.000000E+00 e 0 0 0 75 4.896 2.072 1 U 2.040000E+06 0.000000E+00 e 0 0 0 76 5.137 1.481 1 U 2.720000E+06 0.000000E+00 e 0 0 0 77 5.286 1.235 1 U 2.030000E+06 0.000000E+00 e 0 0 0 78 5.292 1.369 1 U 8.960000E+05 0.000000E+00 e 0 0 0 79 5.285 0.815 1 U 1.580000E+06 0.000000E+00 e 0 0 0 80 5.138 0.885 1 U 5.510000E+06 0.000000E+00 e 0 0 0 81 4.899 0.845 1 U 2.730000E+06 0.000000E+00 e 0 0 0 82 4.900 0.815 1 U 3.200000E+06 0.000000E+00 e 0 0 0 83 4.899 0.807 1 U 3.210000E+06 0.000000E+00 e 0 0 0 84 4.897 0.853 1 U 2.640000E+06 0.000000E+00 e 0 0 0 85 4.590 0.874 1 U 3.630000E+06 0.000000E+00 e 0 0 0 86 4.511 0.821 1 U 4.810000E+06 0.000000E+00 e 0 0 0 87 4.506 1.362 1 U 4.040000E+06 0.000000E+00 e 0 0 0 88 4.395 1.900 1 U 4.910000E+06 0.000000E+00 e 0 0 0 89 4.203 2.023 1 U 2.700000E+06 0.000000E+00 e 0 0 0 90 3.644 1.986 1 U 2.930000E+06 0.000000E+00 e 0 0 0 91 3.651 1.895 1 U 2.210000E+06 0.000000E+00 e 0 0 0 92 3.712 1.895 1 U 5.200000E+06 0.000000E+00 e 0 0 0 93 3.537 1.838 1 U 1.800000E+06 0.000000E+00 e 0 0 0 94 3.437 1.857 1 U 1.790000E+06 0.000000E+00 e 0 0 0 95 3.543 1.646 1 U 1.310000E+06 0.000000E+00 e 0 0 0 96 3.644 1.487 1 U 9.910000E+05 0.000000E+00 e 0 0 0 97 3.651 0.884 1 U 1.400000E+06 0.000000E+00 e 0 0 0 98 3.713 0.883 1 U 2.050000E+06 0.000000E+00 e 0 0 0 99 3.085 0.880 1 U 3.860000E+06 0.000000E+00 e 0 0 0 100 3.099 0.797 1 U 1.840000E+05 0.000000E+00 e 0 0 0 101 2.937 0.814 1 U 1.740000E+06 0.000000E+00 e 0 0 0 102 3.084 0.945 1 U 1.730000E+06 0.000000E+00 e 0 0 0 103 3.085 1.367 1 U 2.800000E+06 0.000000E+00 e 0 0 0 104 3.084 1.463 1 U 4.520000E+06 0.000000E+00 e 0 0 0 105 3.084 1.764 1 U 4.440000E+06 0.000000E+00 e 0 0 0 106 3.084 2.063 1 U 4.330000E+06 0.000000E+00 e 0 0 0 107 2.937 2.063 1 U 2.700000E+06 0.000000E+00 e 0 0 0 108 2.937 1.807 1 U 3.200000E+06 0.000000E+00 e 0 0 0 109 2.304 2.019 1 U 1.220000E+07 0.000000E+00 e 0 0 0 110 2.236 1.984 1 U 3.780000E+06 0.000000E+00 e 0 0 0 111 2.239 1.895 1 U 1.720000E+07 0.000000E+00 e 0 0 0 112 2.293 1.843 1 U 1.430000E+06 0.000000E+00 e 0 0 0 113 2.024 1.648 1 U 2.310000E+06 0.000000E+00 e 0 0 0 114 2.031 1.505 1 U 2.060000E+06 0.000000E+00 e 0 0 0 115 1.847 1.647 1 U 1.190000E+07 0.000000E+00 e 0 0 0 116 1.840 1.481 1 U 1.670000E+07 0.000000E+00 e 0 0 0 117 1.778 1.504 1 U 1.910000E+07 0.000000E+00 e 0 0 0 118 1.796 1.236 1 U 9.350000E+06 0.000000E+00 e 0 0 0 119 2.068 0.844 1 U 9.120000E+06 0.000000E+00 e 0 0 0 120 2.072 0.900 1 U 7.970000E+06 0.000000E+00 e 0 0 0 121 2.069 0.873 1 U 1.190000E+07 0.000000E+00 e 0 0 0 122 2.065 0.807 1 U 9.280000E+06 0.000000E+00 e 0 0 0 123 1.797 0.843 1 U 2.550000E+06 0.000000E+00 e 0 0 0 124 1.846 0.875 1 U 3.830000E+06 0.000000E+00 e 0 0 0 125 1.846 0.927 1 U 3.910000E+06 0.000000E+00 e 0 0 0 126 1.770 0.945 1 U 2.060000E+06 0.000000E+00 e 0 0 0 127 1.654 1.854 1 U 1.140000E+07 0.000000E+00 e 0 0 0 128 1.862 2.028 1 U 1.980000E+06 0.000000E+00 e 0 0 0 129 1.499 2.023 1 U 1.460000E+06 0.000000E+00 e 0 0 0 130 1.650 2.033 1 U 5.670000E+05 0.000000E+00 e 0 0 0 131 1.490 1.865 1 U 1.130000E+07 0.000000E+00 e 0 0 0 132 1.506 1.782 1 U 1.980000E+07 0.000000E+00 e 0 0 0 133 1.251 1.809 1 U 8.980000E+06 0.000000E+00 e 0 0 0 134 0.920 1.846 1 U 3.340000E+06 0.000000E+00 e 0 0 0 135 0.870 1.845 1 U 4.380000E+06 0.000000E+00 e 0 0 0 136 0.950 1.780 1 U 2.450000E+06 0.000000E+00 e 0 0 0 137 0.840 1.807 1 U 2.380000E+06 0.000000E+00 e 0 0 0 138 0.811 2.071 1 U 6.950000E+06 0.000000E+00 e 0 0 0 139 0.877 2.069 1 U 6.310000E+06 0.000000E+00 e 0 0 0 140 0.930 1.504 1 U 3.540000E+06 0.000000E+00 e 0 0 0 141 0.821 1.488 1 U 4.160000E+06 0.000000E+00 e 0 0 0 142 0.882 1.481 1 U 5.060000E+06 0.000000E+00 e 0 0 0 143 0.818 1.368 1 U 1.070000E+07 0.000000E+00 e 0 0 0 144 0.841 1.242 1 U 2.830000E+06 0.000000E+00 e 0 0 0 145 1.785 1.365 1 U 2.050000E+06 0.000000E+00 e 0 0 0 146 1.370 0.829 1 U 2.160000E+07 0.000000E+00 e 0 0 0 147 1.489 0.883 1 U 5.830000E+06 0.000000E+00 e 0 0 0 148 7.304 3.083 1 U 2.860000E+06 0.000000E+00 e 0 0 0 149 8.021 3.082 1 U 2.210000E+06 0.000000E+00 e 0 0 0 150 7.304 1.895 1 U 1.650000E+06 0.000000E+00 e 0 0 0 151 7.300 1.452 1 U 1.500000E+06 0.000000E+00 e 0 0 0 152 7.301 1.364 1 U 4.510000E+06 0.000000E+00 e 0 0 0 153 8.018 2.063 1 U 3.190000E+06 0.000000E+00 e 0 0 0 154 8.018 1.365 1 U 4.300000E+06 0.000000E+00 e 0 0 0 155 8.018 0.879 1 U 6.320000E+06 0.000000E+00 e 0 0 0 156 8.771 0.807 1 U 3.480000E+06 0.000000E+00 e 0 0 0 157 8.768 0.845 1 U 1.640000E+06 0.000000E+00 e 0 0 0 158 8.333 1.503 1 U 3.470000E+06 0.000000E+00 e 0 0 0 159 8.333 2.036 1 U 2.750000E+06 0.000000E+00 e 0 0 0 160 8.770 2.059 1 U 2.950000E+06 0.000000E+00 e 0 0 0 161 8.335 2.309 1 U 1.060000E+06 0.000000E+00 e 0 0 0 162 8.772 2.936 1 U 1.170000E+06 0.000000E+00 e 0 0 0 163 8.774 5.289 1 U 1.210000E+06 0.000000E+00 e 0 0 0 164 3.446 3.537 1 U 2.440000E+07 0.000000E+00 e 0 0 0 165 3.534 3.436 1 U 2.460000E+07 0.000000E+00 e 0 0 0 166 3.650 3.710 1 U 2.180000E+07 0.000000E+00 e 0 0 0 167 3.711 3.651 1 U 2.680000E+07 0.000000E+00 e 0 0 0 168 1.856 2.320 1 U 1.960000E+06 0.000000E+00 e 0 0 0 169 1.503 2.289 1 U 5.810000E+05 0.000000E+00 e 0 0 0 170 2.934 1.246 1 U 2.870000E+06 0.000000E+00 e 0 0 0 171 2.936 0.845 1 U 5.960000E+06 0.000000E+00 e 0 0 0 172 4.590 1.481 1 U 1.230000E+06 0.000000E+00 e 0 0 0 173 4.590 1.845 1 U 2.500000E+06 0.000000E+00 e 0 0 0 174 1.240 5.274 1 U 1.460000E+06 0.000000E+00 e 0 0 0 175 1.442 3.082 1 U 5.170000E+06 0.000000E+00 e 0 0 0 176 1.374 1.815 1 U 8.510000E+05 0.000000E+00 e 0 0 0 177 5.294 4.202 1 U 1.750000E+05 0.000000E+00 e 0 0 0 178 2.031 2.307 1 U 1.100000E+07 0.000000E+00 e 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 6010 Hz . . . 4.63 . . 31000 2 2 . . H 1 H . . 6002 Hz . . . 4.63 . . 31000 2 stop_ save_