data_54045 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 54045 _Entry.Title ; EHEE_rd2_0005 N31isoD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-10-08 _Entry.Accession_date 2026-10-08 _Entry.Last_release_date 2026-10-08 _Entry.Original_release_date 2026-10-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.13.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'Miniprotein EHEE_rd2_0005 N31isoD (demidation product)' _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 Katerina Blejec . M. . 0009-0002-0965-5364 54045 2 Colin Smith . A. . 0000-0002-4651-167X 54045 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 54045 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 31 54045 '1H chemical shifts' 32 54045 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 1 . . 2026-10-22 . original BMRB . 54045 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 54046 'EHEE_rd2_0005 N31D' 54045 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 54045 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41725062 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Deamidation and isomerization to elusive isoaspartate in a computationally designed miniprotein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 35 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 e70508 _Citation.Page_last e70508 _Citation.Year 2026 _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 Katerina Blejec . M. . . 54045 1 2 Colin Smith . A. . . 54045 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 54045 _Assembly.ID 1 _Assembly.Name 'EHEE_rd2_0005 N31isoD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'EHEE_rd2_0005 N31isoD' 1 $entity_1 . . yes native yes no . . . 54045 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 54045 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'EHEE_rd2_0005 N31isoD' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MTTRYRFTDEEEARRAAKEW ARRGYQVHVTQXGTYWEVEV R ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details '21 residue N-term tag + 40 residue protein' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'N31isoD (N52isoD with tag)' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'residue 31 is deamidated to isoaspartate' _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 . MET . 54045 1 2 . GLY . 54045 1 3 . SER . 54045 1 4 . SER . 54045 1 5 . HIS . 54045 1 6 . HIS . 54045 1 7 . HIS . 54045 1 8 . HIS . 54045 1 9 . HIS . 54045 1 10 . HIS . 54045 1 11 . SER . 54045 1 12 . SER . 54045 1 13 . GLY . 54045 1 14 . LEU . 54045 1 15 . VAL . 54045 1 16 . PRO . 54045 1 17 . ARG . 54045 1 18 . GLY . 54045 1 19 . SER . 54045 1 20 . HIS . 54045 1 21 . MET . 54045 1 22 . THR . 54045 1 23 . THR . 54045 1 24 . ARG . 54045 1 25 . TYR . 54045 1 26 . ARG . 54045 1 27 . PHE . 54045 1 28 . THR . 54045 1 29 . ASP . 54045 1 30 . GLU . 54045 1 31 . GLU . 54045 1 32 . GLU . 54045 1 33 . ALA . 54045 1 34 . ARG . 54045 1 35 . ARG . 54045 1 36 . ALA . 54045 1 37 . ALA . 54045 1 38 . LYS . 54045 1 39 . GLU . 54045 1 40 . TRP . 54045 1 41 . ALA . 54045 1 42 . ARG . 54045 1 43 . ARG . 54045 1 44 . GLY . 54045 1 45 . TYR . 54045 1 46 . GLN . 54045 1 47 . VAL . 54045 1 48 . HIS . 54045 1 49 . VAL . 54045 1 50 . THR . 54045 1 51 . GLN . 54045 1 52 . IAS . 54045 1 53 . GLY . 54045 1 54 . THR . 54045 1 55 . TYR . 54045 1 56 . TRP . 54045 1 57 . GLU . 54045 1 58 . VAL . 54045 1 59 . GLU . 54045 1 60 . VAL . 54045 1 61 . ARG . 54045 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 . MET 1 1 54045 1 . GLY 2 2 54045 1 . SER 3 3 54045 1 . SER 4 4 54045 1 . HIS 5 5 54045 1 . HIS 6 6 54045 1 . HIS 7 7 54045 1 . HIS 8 8 54045 1 . HIS 9 9 54045 1 . HIS 10 10 54045 1 . SER 11 11 54045 1 . SER 12 12 54045 1 . GLY 13 13 54045 1 . LEU 14 14 54045 1 . VAL 15 15 54045 1 . PRO 16 16 54045 1 . ARG 17 17 54045 1 . GLY 18 18 54045 1 . SER 19 19 54045 1 . HIS 20 20 54045 1 . MET 21 21 54045 1 . THR 22 22 54045 1 . THR 23 23 54045 1 . ARG 24 24 54045 1 . TYR 25 25 54045 1 . ARG 26 26 54045 1 . PHE 27 27 54045 1 . THR 28 28 54045 1 . ASP 29 29 54045 1 . GLU 30 30 54045 1 . GLU 31 31 54045 1 . GLU 32 32 54045 1 . ALA 33 33 54045 1 . ARG 34 34 54045 1 . ARG 35 35 54045 1 . ALA 36 36 54045 1 . ALA 37 37 54045 1 . LYS 38 38 54045 1 . GLU 39 39 54045 1 . TRP 40 40 54045 1 . ALA 41 41 54045 1 . ARG 42 42 54045 1 . ARG 43 43 54045 1 . GLY 44 44 54045 1 . TYR 45 45 54045 1 . GLN 46 46 54045 1 . VAL 47 47 54045 1 . HIS 48 48 54045 1 . VAL 49 49 54045 1 . THR 50 50 54045 1 . GLN 51 51 54045 1 . IAS 52 52 54045 1 . GLY 53 53 54045 1 . THR 54 54 54045 1 . TYR 55 55 54045 1 . TRP 56 56 54045 1 . GLU 57 57 54045 1 . VAL 58 58 54045 1 . GLU 59 59 54045 1 . VAL 60 60 54045 1 . ARG 61 61 54045 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 54045 _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 . . organism . 'N/A (computationally designed)' . . . . . . . . . . . . . . . . . . . . 54045 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 54045 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pet28b . . . 54045 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IAS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IAS _Chem_comp.Entry_ID 54045 _Chem_comp.ID IAS _Chem_comp.Provenance PDB _Chem_comp.Name 'BETA-L-ASPARTIC ACID' _Chem_comp.Type 'L-BETA-PEPTIDE, C-GAMMA LINKING' _Chem_comp.BMRB_code IAS _Chem_comp.PDB_code IAS _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 D _Chem_comp.Three_letter_code IAS _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/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 . _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 'L-aspartic acid' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O4' _Chem_comp.Formula_weight 133.103 _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 1DY5 _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 C(C(C(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.2 54045 IAS C([C@@H](C(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 54045 IAS CKLJMWTZIZZHCS-REOHCLBHSA-N InChIKey InChI 1.03 54045 IAS InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 InChI InChI 1.03 54045 IAS N[C@@H](CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 54045 IAS N[CH](CC(O)=O)C(O)=O SMILES CACTVS 3.370 54045 IAS O=C(O)CC(N)C(=O)O SMILES ACDLabs 12.01 54045 IAS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanylbutanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 54045 IAS 'L-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 54045 IAS 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 . . . . 49.498 . 14.248 . 23.259 . -0.317 1.688 0.066 1 . 54045 IAS CA CA CA CA . C . . S 0 . . . 1 N N . . . . 48.105 . 13.864 . 23.263 . -0.470 0.286 -0.344 2 . 54045 IAS C C C C . C . . N 0 . . . 1 N N . . . . 47.850 . 12.569 . 22.473 . -1.868 -0.180 -0.029 3 . 54045 IAS O O O O . O . . N 0 . . . 1 N N . . . . 46.794 . 12.412 . 21.851 . -2.534 0.415 0.786 4 . 54045 IAS CB CB CB CB . C . . N 0 . . . 1 N N . . . . 47.150 . 14.974 . 22.822 . 0.539 -0.580 0.413 5 . 54045 IAS CG CG CG CG . C . . N 0 . . . 1 N N . . . . 47.091 . 16.074 . 23.866 . 1.938 -0.195 0.004 6 . 54045 IAS OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 46.958 . 15.838 . 25.075 . 2.109 0.681 -0.810 7 . 54045 IAS OXT OXT OXT OXT . O . . N 0 . . . 1 N N . . . . 48.735 . 11.735 . 22.529 . -2.374 -1.256 -0.652 8 . 54045 IAS H H H H . H . . N 0 . . . 1 N N . . . . 49.613 . 15.092 . 23.783 . -0.928 2.289 -0.467 9 . 54045 IAS H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 50.045 . 13.521 . 23.674 . -0.478 1.795 1.056 10 . 54045 IAS HA HA HA HA . H . . N 0 . . . 1 N N . . . . 47.877 . 13.667 . 24.321 . -0.292 0.199 -1.416 11 . 54045 IAS HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . 47.506 . 15.399 . 21.872 . 0.419 -0.425 1.485 12 . 54045 IAS HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . 46.144 . 14.551 . 22.688 . 0.367 -1.630 0.176 13 . 54045 IAS HXT HXT HXT HXT . H . . N 0 . . . 1 N N . . . . 48.481 . 10.969 . 22.028 . -3.275 -1.517 -0.416 14 . 54045 IAS OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 N Y . . . . 47.169 . 17.491 . 23.691 . 2.992 -0.826 0.543 15 . 54045 IAS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N Y . . . . 47.101 . 17.919 . 24.536 . 3.869 -0.545 0.250 16 . 54045 IAS 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 . 54045 IAS 2 . SING N H N N 2 . 54045 IAS 3 . SING N H2 N N 3 . 54045 IAS 4 . SING CA C N N 4 . 54045 IAS 5 . SING CA CB N N 5 . 54045 IAS 6 . SING CA HA N N 6 . 54045 IAS 7 . DOUB C O N N 7 . 54045 IAS 8 . SING C OXT N N 8 . 54045 IAS 9 . SING CB CG N N 9 . 54045 IAS 10 . SING CB HB2 N N 10 . 54045 IAS 11 . SING CB HB3 N N 11 . 54045 IAS 12 . DOUB CG OD1 N N 12 . 54045 IAS 13 . SING OXT HXT N N 13 . 54045 IAS 14 . SING CG OD2 N N 14 . 54045 IAS 15 . SING OD2 HD2 N N 15 . 54045 IAS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 54045 _Sample.ID 1 _Sample.Name 'EHEE_rd2_0005 post-heat' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, 150 mM sodium chloride' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 54045 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 54045 1 3 'Miniprotein EHEE_rd2_0005 N31isoD' '[U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 54045 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 54045 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Room Temp' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 54045 1 pH 7.4 . pH 54045 1 pressure 1 . atm 54045 1 temperature 298 . K 54045 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 54045 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Elevated Temp (70 degC)' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 54045 2 pH 7.4 . pH 54045 2 pressure 1 . atm 54045 2 temperature 343 . K 54045 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 54045 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 54045 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 54045 _Software.ID 2 _Software.Type . _Software.Name FitNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis, peak picking, peak assignment' . 54045 2 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 54045 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker NEO' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 54045 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54045 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54045 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 54045 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'water (25 degC)' _Chem_shift_reference.Details . 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 H 1 'water (25 degC)' protons . . . . ppm 4.771 internal direct 1 . . . . . 54045 1 N 15 'water (25 degC)' protons . . . . ppm 4.771 internal indirect . . . . . . 54045 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 54045 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 'water (70 degC)' _Chem_shift_reference.Details . 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 H 1 'water (70 degC)' protons . . . . ppm 4.294 internal direct 1 . . . . . 54045 2 N 15 'water (70 degC)' protons . . . . ppm 4.294 internal indirect . . . . . . 54045 2 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 54045 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name EHEE_rd2_0005_N31isoD_RT _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 '2D 1H-15N HSQC' . . . 54045 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 54045 1 2 $software_2 . . 54045 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 24 24 ARG H H 1 8.045 . . 1 . . . . . 24 ARG H . 54045 1 2 . 1 . 1 24 24 ARG N N 15 123.291 . . 1 . . . . . 24 ARG N . 54045 1 3 . 1 . 1 25 25 TYR H H 1 8.950 . . 1 . . . . . 25 TYR H . 54045 1 4 . 1 . 1 25 25 TYR N N 15 123.049 . . 1 . . . . . 25 TYR N . 54045 1 5 . 1 . 1 26 26 ARG H H 1 8.246 . . 1 . . . . . 26 ARG H . 54045 1 6 . 1 . 1 26 26 ARG N N 15 123.205 . . 1 . . . . . 26 ARG N . 54045 1 7 . 1 . 1 27 27 PHE H H 1 9.525 . . 1 . . . . . 27 PHE H . 54045 1 8 . 1 . 1 27 27 PHE N N 15 122.042 . . 1 . . . . . 27 PHE N . 54045 1 9 . 1 . 1 28 28 THR H H 1 9.111 . . 1 . . . . . 28 THR H . 54045 1 10 . 1 . 1 28 28 THR N N 15 111.519 . . 1 . . . . . 28 THR N . 54045 1 11 . 1 . 1 29 29 ASP H H 1 7.490 . . 1 . . . . . 29 ASP H . 54045 1 12 . 1 . 1 29 29 ASP N N 15 120.282 . . 1 . . . . . 29 ASP N . 54045 1 13 . 1 . 1 31 31 GLU H H 1 8.011 . . 1 . . . . . 31 GLU H . 54045 1 14 . 1 . 1 31 31 GLU N N 15 117.801 . . 1 . . . . . 31 GLU N . 54045 1 15 . 1 . 1 34 34 ARG H H 1 8.257 . . 1 . . . . . 34 ARG H . 54045 1 16 . 1 . 1 34 34 ARG N N 15 115.910 . . 1 . . . . . 34 ARG N . 54045 1 17 . 1 . 1 35 35 ARG H H 1 8.112 . . 1 . . . . . 35 ARG H . 54045 1 18 . 1 . 1 35 35 ARG N N 15 121.354 . . 1 . . . . . 35 ARG N . 54045 1 19 . 1 . 1 40 40 TRP HE1 H 1 9.972 . . 1 . . . . . 40 TRP HE1 . 54045 1 20 . 1 . 1 40 40 TRP NE1 N 15 128.942 . . 1 . . . . . 40 TRP NE1 . 54045 1 21 . 1 . 1 41 41 ALA H H 1 8.567 . . 1 . . . . . 41 ALA H . 54045 1 22 . 1 . 1 41 41 ALA N N 15 122.909 . . 1 . . . . . 41 ALA N . 54045 1 23 . 1 . 1 49 49 VAL H H 1 8.647 . . 1 . . . . . 49 VAL H . 54045 1 24 . 1 . 1 49 49 VAL N N 15 127.394 . . 1 . . . . . 49 VAL N . 54045 1 25 . 1 . 1 50 50 THR H H 1 9.335 . . 1 . . . . . 50 THR H . 54045 1 26 . 1 . 1 50 50 THR N N 15 120.543 . . 1 . . . . . 50 THR N . 54045 1 27 . 1 . 1 51 51 GLN HE21 H 1 6.605 . . . . . . . . 51 GLN HE21 . 54045 1 28 . 1 . 1 51 51 GLN HE22 H 1 7.369 . . . . . . . . 51 GLN HE22 . 54045 1 29 . 1 . 1 51 51 GLN NE2 N 15 110.996 . . 1 . . . . . 51 GLN NE2 . 54045 1 30 . 1 . 1 53 53 GLY H H 1 8.373 . . 1 . . . . . 53 GLY H . 54045 1 31 . 1 . 1 53 53 GLY N N 15 115.083 . . 1 . . . . . 53 GLY N . 54045 1 32 . 1 . 1 56 56 TRP H H 1 9.052 . . 1 . . . . . 56 TRP H . 54045 1 33 . 1 . 1 56 56 TRP HE1 H 1 9.988 . . 1 . . . . . 56 TRP HE1 . 54045 1 34 . 1 . 1 56 56 TRP N N 15 121.764 . . 1 . . . . . 56 TRP N . 54045 1 35 . 1 . 1 56 56 TRP NE1 N 15 129.350 . . 1 . . . . . 56 TRP NE1 . 54045 1 36 . 1 . 1 57 57 GLU H H 1 9.506 . . 1 . . . . . 57 GLU H . 54045 1 37 . 1 . 1 57 57 GLU N N 15 122.578 . . 1 . . . . . 57 GLU N . 54045 1 38 . 1 . 1 58 58 VAL H H 1 9.450 . . 1 . . . . . 58 VAL H . 54045 1 39 . 1 . 1 58 58 VAL N N 15 124.285 . . 1 . . . . . 58 VAL N . 54045 1 40 . 1 . 1 59 59 GLU H H 1 9.233 . . 1 . . . . . 59 GLU H . 54045 1 41 . 1 . 1 59 59 GLU N N 15 128.968 . . 1 . . . . . 59 GLU N . 54045 1 42 . 1 . 1 60 60 VAL H H 1 8.794 . . 1 . . . . . 60 VAL H . 54045 1 43 . 1 . 1 60 60 VAL N N 15 127.020 . . 1 . . . . . 60 VAL N . 54045 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 54045 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name EHEE_rd2_0005_N31isoD_70C _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 2 '2D 1H-15N HSQC' . . . 54045 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 54045 2 2 $software_2 . . 54045 2 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 32 32 GLU H H 1 7.703 . . 1 . . . . . 32 GLU H . 54045 2 2 . 1 . 1 32 32 GLU N N 15 119.630 . . 1 . . . . . 32 GLU N . 54045 2 3 . 1 . 1 33 33 ALA H H 1 7.133 . . 1 . . . . . 33 ALA H . 54045 2 4 . 1 . 1 33 33 ALA N N 15 120.982 . . 1 . . . . . 33 ALA N . 54045 2 5 . 1 . 1 34 34 ARG H H 1 8.002 . . 1 . . . . . 34 ARG H . 54045 2 6 . 1 . 1 34 34 ARG N N 15 115.842 . . 1 . . . . . 34 ARG N . 54045 2 7 . 1 . 1 37 37 ALA H H 1 8.265 . . 1 . . . . . 37 ALA H . 54045 2 8 . 1 . 1 37 37 ALA N N 15 119.034 . . 1 . . . . . 37 ALA N . 54045 2 9 . 1 . 1 39 39 GLU H H 1 7.614 . . 1 . . . . . 39 GLU H . 54045 2 10 . 1 . 1 39 39 GLU N N 15 119.963 . . 1 . . . . . 39 GLU N . 54045 2 11 . 1 . 1 41 41 ALA H H 1 8.410 . . 1 . . . . . 41 ALA H . 54045 2 12 . 1 . 1 41 41 ALA N N 15 123.003 . . 1 . . . . . 41 ALA N . 54045 2 13 . 1 . 1 56 56 TRP H H 1 8.822 . . 1 . . . . . 56 TRP H . 54045 2 14 . 1 . 1 56 56 TRP N N 15 121.431 . . 1 . . . . . 56 TRP N . 54045 2 15 . 1 . 1 58 58 VAL H H 1 9.124 . . 1 . . . . . 58 VAL H . 54045 2 16 . 1 . 1 58 58 VAL N N 15 123.693 . . 1 . . . . . 58 VAL N . 54045 2 17 . 1 . 1 60 60 VAL H H 1 8.398 . . 1 . . . . . 60 VAL H . 54045 2 18 . 1 . 1 60 60 VAL N N 15 125.853 . . 1 . . . . . 60 VAL N . 54045 2 19 . 1 . 1 61 61 ARG H H 1 8.615 . . 1 . . . . . 61 ARG H . 54045 2 20 . 1 . 1 61 61 ARG N N 15 131.096 . . 1 . . . . . 61 ARG N . 54045 2 stop_ save_