data_31221 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31221 _Entry.Title ; Backbone alpha-Methylation in the Villin Headpiece Miniprotein: HP35 with Aib at Position 15 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-09 _Entry.Accession_date 2024-12-09 _Entry.Last_release_date 2025-01-23 _Entry.Original_release_date 2025-01-23 _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. Harmon T. W. . . 31221 2 Y. Lin Y. . . . 31221 3 R. Sutton R. T. . . 31221 4 S. Osborne S. . . . 31221 5 W. Horne W. S. . . 31221 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31221 'heterogeneous backbone' . 31221 miniprotein . 31221 proteomimetic . 31221 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31221 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 268 31221 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 . . 2025-01-27 . original BMRB . 31221 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9MF8 'BMRB Entry Tracking System' 31221 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31221 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39791987 _Citation.DOI 10.1002/cbic.202401022 _Citation.Full_citation . _Citation.Title ; Interplay between C alpha Methylation and C alpha Stereochemistry in the Folding Energetics of a Helix-Rich Miniprotein. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 e202401022 _Citation.Page_last e202401022 _Citation.Year 2025 _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 T. Harmon T. W. . . 31221 1 2 Y. Lin Y. . . . 31221 1 3 R. Sutton R. T. . . 31221 1 4 S. Osborne S. W.J. . . 31221 1 5 W. Horne W. S. . . 31221 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31221 _Assembly.ID 1 _Assembly.Name Villin-1 _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 . . . . . . 31221 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31221 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LSDEDFKAVFGXTRXAFANL PLWKQQNLKKEKGLFX ; _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 36 _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 4042.703 _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 . LEU . 31221 1 2 . SER . 31221 1 3 . ASP . 31221 1 4 . GLU . 31221 1 5 . ASP . 31221 1 6 . PHE . 31221 1 7 . LYS . 31221 1 8 . ALA . 31221 1 9 . VAL . 31221 1 10 . PHE . 31221 1 11 . GLY . 31221 1 12 . NLE . 31221 1 13 . THR . 31221 1 14 . ARG . 31221 1 15 . AIB . 31221 1 16 . ALA . 31221 1 17 . PHE . 31221 1 18 . ALA . 31221 1 19 . ASN . 31221 1 20 . LEU . 31221 1 21 . PRO . 31221 1 22 . LEU . 31221 1 23 . TRP . 31221 1 24 . LYS . 31221 1 25 . GLN . 31221 1 26 . GLN . 31221 1 27 . ASN . 31221 1 28 . LEU . 31221 1 29 . LYS . 31221 1 30 . LYS . 31221 1 31 . GLU . 31221 1 32 . LYS . 31221 1 33 . GLY . 31221 1 34 . LEU . 31221 1 35 . PHE . 31221 1 36 . NH2 . 31221 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 . LEU 1 1 31221 1 . SER 2 2 31221 1 . ASP 3 3 31221 1 . GLU 4 4 31221 1 . ASP 5 5 31221 1 . PHE 6 6 31221 1 . LYS 7 7 31221 1 . ALA 8 8 31221 1 . VAL 9 9 31221 1 . PHE 10 10 31221 1 . GLY 11 11 31221 1 . NLE 12 12 31221 1 . THR 13 13 31221 1 . ARG 14 14 31221 1 . AIB 15 15 31221 1 . ALA 16 16 31221 1 . PHE 17 17 31221 1 . ALA 18 18 31221 1 . ASN 19 19 31221 1 . LEU 20 20 31221 1 . PRO 21 21 31221 1 . LEU 22 22 31221 1 . TRP 23 23 31221 1 . LYS 24 24 31221 1 . GLN 25 25 31221 1 . GLN 26 26 31221 1 . ASN 27 27 31221 1 . LEU 28 28 31221 1 . LYS 29 29 31221 1 . LYS 30 30 31221 1 . GLU 31 31 31221 1 . LYS 32 32 31221 1 . GLY 33 33 31221 1 . LEU 34 34 31221 1 . PHE 35 35 31221 1 . NH2 36 36 31221 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 31221 _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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 31221 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 31221 _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' . . . . . . . . . . . . . . . . 31221 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 31221 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _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 ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _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)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31221 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31221 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 31221 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31221 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 31221 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 31221 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 31221 AIB 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 '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31221 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 31221 AIB 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 . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 31221 AIB CA CA CA CA . C . . N 0 . . . 1 N N . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 31221 AIB C C C C . C . . N 0 . . . 1 N N . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 31221 AIB O O O O1 . O . . N 0 . . . 1 N N . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 31221 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 31221 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 31221 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 N N . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 31221 AIB H H H 1HN . H . . N 0 . . . 1 N N . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 31221 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 31221 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 31221 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 N N . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 31221 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 N N . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 31221 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 N N . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 31221 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 N N . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 31221 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 N N . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 31221 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 N N . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 31221 AIB 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 . 31221 AIB 2 . SING N H N N 2 . 31221 AIB 3 . SING N H2 N N 3 . 31221 AIB 4 . SING CA C N N 4 . 31221 AIB 5 . SING CA CB1 N N 5 . 31221 AIB 6 . SING CA CB2 N N 6 . 31221 AIB 7 . DOUB C O N N 7 . 31221 AIB 8 . SING C OXT N N 8 . 31221 AIB 9 . SING OXT HO2 N N 9 . 31221 AIB 10 . SING CB1 HB11 N N 10 . 31221 AIB 11 . SING CB1 HB12 N N 11 . 31221 AIB 12 . SING CB1 HB13 N N 12 . 31221 AIB 13 . SING CB2 HB21 N N 13 . 31221 AIB 14 . SING CB2 HB22 N N 14 . 31221 AIB 15 . SING CB2 HB23 N N 15 . 31221 AIB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31221 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 31221 NH2 N SMILES ACDLabs 10.04 31221 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31221 NH2 [NH2] SMILES CACTVS 3.341 31221 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31221 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31221 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31221 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 31221 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31221 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31221 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31221 NH2 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 HN1 N N 1 . 31221 NH2 2 . SING N HN2 N N 2 . 31221 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31221 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _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 NLE _Chem_comp.Number_atoms_all 22 _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/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31221 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31221 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31221 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31221 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 31221 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31221 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31221 NLE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31221 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31221 NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 31221 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31221 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31221 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31221 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31221 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31221 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31221 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31221 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31221 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31221 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31221 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31221 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31221 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31221 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31221 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31221 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31221 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31221 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31221 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31221 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31221 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31221 NLE 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 . 31221 NLE 2 . SING N H N N 2 . 31221 NLE 3 . SING N HN2 N N 3 . 31221 NLE 4 . SING CA C N N 4 . 31221 NLE 5 . SING CA CB N N 5 . 31221 NLE 6 . SING CA HA N N 6 . 31221 NLE 7 . DOUB C O N N 7 . 31221 NLE 8 . SING C OXT N N 8 . 31221 NLE 9 . SING OXT HXT N N 9 . 31221 NLE 10 . SING CB CG N N 10 . 31221 NLE 11 . SING CB HB2 N N 11 . 31221 NLE 12 . SING CB HB3 N N 12 . 31221 NLE 13 . SING CG CD N N 13 . 31221 NLE 14 . SING CG HG2 N N 14 . 31221 NLE 15 . SING CG HG3 N N 15 . 31221 NLE 16 . SING CD CE N N 16 . 31221 NLE 17 . SING CD HD2 N N 17 . 31221 NLE 18 . SING CD HD3 N N 18 . 31221 NLE 19 . SING CE HE1 N N 19 . 31221 NLE 20 . SING CE HE2 N N 20 . 31221 NLE 21 . SING CE HE3 N N 21 . 31221 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31221 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.47 mM Villin-1 headpiece: Met12Nle, Ser15Aib, 0.15 mM DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 'Villin-1 headpiece: Met12Nle, Ser15Aib' 'natural abundance' . . 1 $entity_1 . . 0.47 . . mM . . . . 31221 1 2 DSS 'natural abundance' . . . . . . 0.15 . . mM . . . . 31221 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 31221 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 31221 1 pH 5 . pH* 31221 1 pressure 1 . atm 31221 1 temperature 288 . K 31221 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31221 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31221 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31221 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31221 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31221 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31221 2 'peak picking' . 31221 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31221 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31221 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31221 3 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 31221 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31221 _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' . 700 . . . 31221 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 31221 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31221 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31221 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31221 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 31221 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31221 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 31221 _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 '2D 1H-1H TOCSY' . . . 31221 1 2 '2D 1H-1H COSY' . . . 31221 1 3 '2D 1H-1H NOESY' . . . 31221 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 LEU HA H 1 4.257 0.002 . 1 . . . . A 1 LEU HA . 31221 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.830 0.000 . 2 . . . . A 1 LEU HB2 . 31221 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.830 0.000 . 2 . . . . A 1 LEU HB3 . 31221 1 4 . 1 . 1 1 1 LEU HG H 1 1.828 0.000 . 1 . . . . A 1 LEU HG . 31221 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.944 0.000 . 2 . . . . A 1 LEU HD11 . 31221 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.944 0.000 . 2 . . . . A 1 LEU HD12 . 31221 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.944 0.000 . 2 . . . . A 1 LEU HD13 . 31221 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.944 0.000 . 2 . . . . A 1 LEU HD21 . 31221 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.944 0.000 . 2 . . . . A 1 LEU HD22 . 31221 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.944 0.000 . 2 . . . . A 1 LEU HD23 . 31221 1 11 . 1 . 1 2 2 SER H H 1 9.792 0.001 . 1 . . . . A 2 SER H . 31221 1 12 . 1 . 1 2 2 SER HA H 1 4.628 0.001 . 1 . . . . A 2 SER HA . 31221 1 13 . 1 . 1 2 2 SER HB2 H 1 4.428 0.000 . 2 . . . . A 2 SER HB2 . 31221 1 14 . 1 . 1 2 2 SER HB3 H 1 4.123 0.000 . 2 . . . . A 2 SER HB3 . 31221 1 15 . 1 . 1 3 3 ASP H H 1 9.281 0.000 . 1 . . . . A 3 ASP H . 31221 1 16 . 1 . 1 3 3 ASP HA H 1 4.413 0.000 . 1 . . . . A 3 ASP HA . 31221 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.728 0.000 . 2 . . . . A 3 ASP HB2 . 31221 1 18 . 1 . 1 4 4 GLU H H 1 8.896 0.000 . 1 . . . . A 4 GLU H . 31221 1 19 . 1 . 1 4 4 GLU HA H 1 4.116 0.000 . 1 . . . . A 4 GLU HA . 31221 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.035 0.000 . 2 . . . . A 4 GLU HB2 . 31221 1 21 . 1 . 1 4 4 GLU HB3 H 1 2.035 0.000 . 2 . . . . A 4 GLU HB3 . 31221 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.342 0.000 . 2 . . . . A 4 GLU HG2 . 31221 1 23 . 1 . 1 5 5 ASP H H 1 8.076 0.001 . 1 . . . . A 5 ASP H . 31221 1 24 . 1 . 1 5 5 ASP HA H 1 4.512 0.000 . 1 . . . . A 5 ASP HA . 31221 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.665 0.000 . 2 . . . . A 5 ASP HB2 . 31221 1 26 . 1 . 1 6 6 PHE H H 1 8.847 0.000 . 1 . . . . A 6 PHE H . 31221 1 27 . 1 . 1 6 6 PHE HA H 1 3.882 0.000 . 1 . . . . A 6 PHE HA . 31221 1 28 . 1 . 1 6 6 PHE HB2 H 1 3.398 0.000 . 2 . . . . A 6 PHE HB2 . 31221 1 29 . 1 . 1 6 6 PHE HB3 H 1 3.003 0.000 . 2 . . . . A 6 PHE HB3 . 31221 1 30 . 1 . 1 6 6 PHE HD1 H 1 7.164 0.000 . 3 . . . . A 6 PHE HD1 . 31221 1 31 . 1 . 1 6 6 PHE HD2 H 1 7.164 0.000 . 3 . . . . A 6 PHE HD2 . 31221 1 32 . 1 . 1 6 6 PHE HE1 H 1 6.559 0.001 . 3 . . . . A 6 PHE HE1 . 31221 1 33 . 1 . 1 6 6 PHE HE2 H 1 6.559 0.001 . 3 . . . . A 6 PHE HE2 . 31221 1 34 . 1 . 1 6 6 PHE HZ H 1 5.540 0.002 . 1 . . . . A 6 PHE HZ . 31221 1 35 . 1 . 1 7 7 LYS H H 1 7.877 0.000 . 1 . . . . A 7 LYS H . 31221 1 36 . 1 . 1 7 7 LYS HA H 1 4.391 0.003 . 1 . . . . A 7 LYS HA . 31221 1 37 . 1 . 1 7 7 LYS HB2 H 1 1.927 0.003 . 2 . . . . A 7 LYS HB2 . 31221 1 38 . 1 . 1 7 7 LYS HB3 H 1 1.892 0.001 . 2 . . . . A 7 LYS HB3 . 31221 1 39 . 1 . 1 7 7 LYS HG2 H 1 1.377 0.001 . 2 . . . . A 7 LYS HG2 . 31221 1 40 . 1 . 1 7 7 LYS HG3 H 1 1.268 0.002 . 2 . . . . A 7 LYS HG3 . 31221 1 41 . 1 . 1 7 7 LYS HD2 H 1 1.641 0.011 . 2 . . . . A 7 LYS HD2 . 31221 1 42 . 1 . 1 7 7 LYS HD3 H 1 1.641 0.011 . 2 . . . . A 7 LYS HD3 . 31221 1 43 . 1 . 1 7 7 LYS HE2 H 1 2.924 0.000 . 2 . . . . A 7 LYS HE2 . 31221 1 44 . 1 . 1 7 7 LYS HE3 H 1 2.924 0.000 . 2 . . . . A 7 LYS HE3 . 31221 1 45 . 1 . 1 8 8 ALA H H 1 7.745 0.001 . 1 . . . . A 8 ALA H . 31221 1 46 . 1 . 1 8 8 ALA HA H 1 4.093 0.000 . 1 . . . . A 8 ALA HA . 31221 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.537 0.000 . 1 . . . . A 8 ALA HB1 . 31221 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.537 0.000 . 1 . . . . A 8 ALA HB2 . 31221 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.537 0.000 . 1 . . . . A 8 ALA HB3 . 31221 1 50 . 1 . 1 9 9 VAL H H 1 7.915 0.001 . 1 . . . . A 9 VAL H . 31221 1 51 . 1 . 1 9 9 VAL HA H 1 3.558 0.000 . 1 . . . . A 9 VAL HA . 31221 1 52 . 1 . 1 9 9 VAL HB H 1 1.492 0.000 . 1 . . . . A 9 VAL HB . 31221 1 53 . 1 . 1 9 9 VAL HG11 H 1 -0.104 0.000 . 2 . . . . A 9 VAL HG11 . 31221 1 54 . 1 . 1 9 9 VAL HG12 H 1 -0.104 0.000 . 2 . . . . A 9 VAL HG12 . 31221 1 55 . 1 . 1 9 9 VAL HG13 H 1 -0.104 0.000 . 2 . . . . A 9 VAL HG13 . 31221 1 56 . 1 . 1 9 9 VAL HG21 H 1 0.797 0.000 . 2 . . . . A 9 VAL HG21 . 31221 1 57 . 1 . 1 9 9 VAL HG22 H 1 0.797 0.000 . 2 . . . . A 9 VAL HG22 . 31221 1 58 . 1 . 1 9 9 VAL HG23 H 1 0.797 0.000 . 2 . . . . A 9 VAL HG23 . 31221 1 59 . 1 . 1 10 10 PHE H H 1 8.382 0.002 . 1 . . . . A 10 PHE H . 31221 1 60 . 1 . 1 10 10 PHE HA H 1 4.264 0.004 . 1 . . . . A 10 PHE HA . 31221 1 61 . 1 . 1 10 10 PHE HB2 H 1 2.981 0.000 . 2 . . . . A 10 PHE HB2 . 31221 1 62 . 1 . 1 10 10 PHE HB3 H 1 2.479 0.000 . 2 . . . . A 10 PHE HB3 . 31221 1 63 . 1 . 1 10 10 PHE HD1 H 1 6.377 0.001 . 3 . . . . A 10 PHE HD1 . 31221 1 64 . 1 . 1 10 10 PHE HD2 H 1 6.377 0.001 . 3 . . . . A 10 PHE HD2 . 31221 1 65 . 1 . 1 10 10 PHE HE1 H 1 6.619 0.000 . 3 . . . . A 10 PHE HE1 . 31221 1 66 . 1 . 1 10 10 PHE HE2 H 1 6.619 0.000 . 3 . . . . A 10 PHE HE2 . 31221 1 67 . 1 . 1 10 10 PHE HZ H 1 6.822 0.000 . 1 . . . . A 10 PHE HZ . 31221 1 68 . 1 . 1 11 11 GLY H H 1 8.272 0.000 . 1 . . . . A 11 GLY H . 31221 1 69 . 1 . 1 11 11 GLY HA2 H 1 3.920 0.000 . 2 . . . . A 11 GLY HA2 . 31221 1 70 . 1 . 1 12 12 NLE H H 1 7.560 0.004 . 1 . . . . A 12 NLE H . 31221 1 71 . 1 . 1 12 12 NLE HA H 1 4.767 0.001 . 1 . . . . A 12 NLE HA . 31221 1 72 . 1 . 1 12 12 NLE HB2 H 1 1.800 0.000 . 2 . . . . A 12 NLE HB2 . 31221 1 73 . 1 . 1 12 12 NLE HB3 H 1 2.063 0.000 . 2 . . . . A 12 NLE HB3 . 31221 1 74 . 1 . 1 12 12 NLE HD2 H 1 1.259 0.000 . 2 . . . . A 12 NLE HD2 . 31221 1 75 . 1 . 1 12 12 NLE HD3 H 1 1.412 0.000 . 2 . . . . A 12 NLE HD3 . 31221 1 76 . 1 . 1 12 12 NLE HE1 H 1 0.888 0.000 . 1 . . . . A 12 NLE HE1 . 31221 1 77 . 1 . 1 12 12 NLE HE2 H 1 0.888 0.000 . 1 . . . . A 12 NLE HE2 . 31221 1 78 . 1 . 1 12 12 NLE HE3 H 1 0.888 0.000 . 1 . . . . A 12 NLE HE3 . 31221 1 79 . 1 . 1 12 12 NLE HG2 H 1 1.279 0.000 . 2 . . . . A 12 NLE HG2 . 31221 1 80 . 1 . 1 12 12 NLE HG3 H 1 1.560 0.000 . 2 . . . . A 12 NLE HG3 . 31221 1 81 . 1 . 1 13 13 THR H H 1 8.053 0.005 . 1 . . . . A 13 THR H . 31221 1 82 . 1 . 1 13 13 THR HA H 1 4.488 0.002 . 1 . . . . A 13 THR HA . 31221 1 83 . 1 . 1 13 13 THR HB H 1 4.667 0.001 . 1 . . . . A 13 THR HB . 31221 1 84 . 1 . 1 13 13 THR HG1 H 1 5.444 0.000 . 1 . . . . A 13 THR HG1 . 31221 1 85 . 1 . 1 13 13 THR HG21 H 1 1.377 0.001 . 1 . . . . A 13 THR HG21 . 31221 1 86 . 1 . 1 13 13 THR HG22 H 1 1.377 0.001 . 1 . . . . A 13 THR HG22 . 31221 1 87 . 1 . 1 13 13 THR HG23 H 1 1.377 0.001 . 1 . . . . A 13 THR HG23 . 31221 1 88 . 1 . 1 14 14 ARG H H 1 8.647 0.000 . 1 . . . . A 14 ARG H . 31221 1 89 . 1 . 1 14 14 ARG HA H 1 3.108 0.005 . 1 . . . . A 14 ARG HA . 31221 1 90 . 1 . 1 14 14 ARG HB2 H 1 1.293 0.001 . 2 . . . . A 14 ARG HB2 . 31221 1 91 . 1 . 1 14 14 ARG HB3 H 1 1.105 0.001 . 2 . . . . A 14 ARG HB3 . 31221 1 92 . 1 . 1 14 14 ARG HG2 H 1 0.810 0.003 . 2 . . . . A 14 ARG HG2 . 31221 1 93 . 1 . 1 14 14 ARG HG3 H 1 0.434 0.002 . 2 . . . . A 14 ARG HG3 . 31221 1 94 . 1 . 1 14 14 ARG HD2 H 1 2.906 0.000 . 2 . . . . A 14 ARG HD2 . 31221 1 95 . 1 . 1 14 14 ARG HD3 H 1 2.748 0.000 . 2 . . . . A 14 ARG HD3 . 31221 1 96 . 1 . 1 14 14 ARG HE H 1 7.128 0.001 . 1 . . . . A 14 ARG HE . 31221 1 97 . 1 . 1 15 15 AIB H H 1 8.224 0.001 . 1 . . . . A 15 AIB H . 31221 1 98 . 1 . 1 15 15 AIB HB11 H 1 1.345 0.001 . 2 . . . . A 15 AIB HB11 . 31221 1 99 . 1 . 1 15 15 AIB HB12 H 1 1.345 0.001 . 2 . . . . A 15 AIB HB12 . 31221 1 100 . 1 . 1 15 15 AIB HB13 H 1 1.345 0.001 . 2 . . . . A 15 AIB HB13 . 31221 1 101 . 1 . 1 15 15 AIB HB21 H 1 1.345 0.001 . 2 . . . . A 15 AIB HB21 . 31221 1 102 . 1 . 1 15 15 AIB HB22 H 1 1.345 0.001 . 2 . . . . A 15 AIB HB22 . 31221 1 103 . 1 . 1 15 15 AIB HB23 H 1 1.345 0.001 . 2 . . . . A 15 AIB HB23 . 31221 1 104 . 1 . 1 16 16 ALA H H 1 7.634 0.001 . 1 . . . . A 16 ALA H . 31221 1 105 . 1 . 1 16 16 ALA HA H 1 4.012 0.001 . 1 . . . . A 16 ALA HA . 31221 1 106 . 1 . 1 16 16 ALA HB1 H 1 1.477 0.000 . 1 . . . . A 16 ALA HB1 . 31221 1 107 . 1 . 1 16 16 ALA HB2 H 1 1.477 0.000 . 1 . . . . A 16 ALA HB2 . 31221 1 108 . 1 . 1 16 16 ALA HB3 H 1 1.477 0.000 . 1 . . . . A 16 ALA HB3 . 31221 1 109 . 1 . 1 17 17 PHE H H 1 8.782 0.000 . 1 . . . . A 17 PHE H . 31221 1 110 . 1 . 1 17 17 PHE HA H 1 3.844 0.000 . 1 . . . . A 17 PHE HA . 31221 1 111 . 1 . 1 17 17 PHE HB2 H 1 3.269 0.000 . 2 . . . . A 17 PHE HB2 . 31221 1 112 . 1 . 1 17 17 PHE HB3 H 1 2.993 0.000 . 2 . . . . A 17 PHE HB3 . 31221 1 113 . 1 . 1 17 17 PHE HD1 H 1 6.899 0.002 . 3 . . . . A 17 PHE HD1 . 31221 1 114 . 1 . 1 17 17 PHE HD2 H 1 6.899 0.002 . 3 . . . . A 17 PHE HD2 . 31221 1 115 . 1 . 1 17 17 PHE HE1 H 1 6.989 0.000 . 3 . . . . A 17 PHE HE1 . 31221 1 116 . 1 . 1 17 17 PHE HE2 H 1 6.989 0.000 . 3 . . . . A 17 PHE HE2 . 31221 1 117 . 1 . 1 17 17 PHE HZ H 1 7.032 0.000 . 1 . . . . A 17 PHE HZ . 31221 1 118 . 1 . 1 18 18 ALA H H 1 7.852 0.002 . 1 . . . . A 18 ALA H . 31221 1 119 . 1 . 1 18 18 ALA HA H 1 3.993 0.000 . 1 . . . . A 18 ALA HA . 31221 1 120 . 1 . 1 18 18 ALA HB1 H 1 1.474 0.000 . 1 . . . . A 18 ALA HB1 . 31221 1 121 . 1 . 1 18 18 ALA HB2 H 1 1.474 0.000 . 1 . . . . A 18 ALA HB2 . 31221 1 122 . 1 . 1 18 18 ALA HB3 H 1 1.474 0.000 . 1 . . . . A 18 ALA HB3 . 31221 1 123 . 1 . 1 19 19 ASN H H 1 7.292 0.000 . 1 . . . . A 19 ASN H . 31221 1 124 . 1 . 1 19 19 ASN HA H 1 4.676 0.001 . 1 . . . . A 19 ASN HA . 31221 1 125 . 1 . 1 19 19 ASN HB2 H 1 2.880 0.001 . 2 . . . . A 19 ASN HB2 . 31221 1 126 . 1 . 1 19 19 ASN HB3 H 1 2.674 0.001 . 2 . . . . A 19 ASN HB3 . 31221 1 127 . 1 . 1 19 19 ASN HD21 H 1 6.957 0.001 . 2 . . . . A 19 ASN HD21 . 31221 1 128 . 1 . 1 19 19 ASN HD22 H 1 7.653 0.000 . 2 . . . . A 19 ASN HD22 . 31221 1 129 . 1 . 1 20 20 LEU H H 1 7.356 0.001 . 1 . . . . A 20 LEU H . 31221 1 130 . 1 . 1 20 20 LEU HA H 1 4.330 0.001 . 1 . . . . A 20 LEU HA . 31221 1 131 . 1 . 1 20 20 LEU HB2 H 1 1.590 0.000 . 2 . . . . A 20 LEU HB2 . 31221 1 132 . 1 . 1 20 20 LEU HB3 H 1 0.818 0.000 . 2 . . . . A 20 LEU HB3 . 31221 1 133 . 1 . 1 20 20 LEU HG H 1 1.754 0.000 . 1 . . . . A 20 LEU HG . 31221 1 134 . 1 . 1 20 20 LEU HD11 H 1 0.441 0.000 . 2 . . . . A 20 LEU HD11 . 31221 1 135 . 1 . 1 20 20 LEU HD12 H 1 0.441 0.000 . 2 . . . . A 20 LEU HD12 . 31221 1 136 . 1 . 1 20 20 LEU HD13 H 1 0.441 0.000 . 2 . . . . A 20 LEU HD13 . 31221 1 137 . 1 . 1 20 20 LEU HD21 H 1 0.729 0.000 . 2 . . . . A 20 LEU HD21 . 31221 1 138 . 1 . 1 20 20 LEU HD22 H 1 0.729 0.000 . 2 . . . . A 20 LEU HD22 . 31221 1 139 . 1 . 1 20 20 LEU HD23 H 1 0.729 0.000 . 2 . . . . A 20 LEU HD23 . 31221 1 140 . 1 . 1 21 21 PRO HA H 1 4.367 0.002 . 1 . . . . A 21 PRO HA . 31221 1 141 . 1 . 1 21 21 PRO HB2 H 1 2.379 0.000 . 2 . . . . A 21 PRO HB2 . 31221 1 142 . 1 . 1 21 21 PRO HB3 H 1 1.090 0.003 . 2 . . . . A 21 PRO HB3 . 31221 1 143 . 1 . 1 21 21 PRO HG2 H 1 2.091 0.000 . 2 . . . . A 21 PRO HG2 . 31221 1 144 . 1 . 1 21 21 PRO HG3 H 1 1.610 0.000 . 2 . . . . A 21 PRO HG3 . 31221 1 145 . 1 . 1 21 21 PRO HD2 H 1 3.803 0.002 . 2 . . . . A 21 PRO HD2 . 31221 1 146 . 1 . 1 21 21 PRO HD3 H 1 3.093 0.001 . 2 . . . . A 21 PRO HD3 . 31221 1 147 . 1 . 1 22 22 LEU H H 1 8.937 0.000 . 1 . . . . A 22 LEU H . 31221 1 148 . 1 . 1 22 22 LEU HA H 1 3.779 0.000 . 1 . . . . A 22 LEU HA . 31221 1 149 . 1 . 1 22 22 LEU HB2 H 1 1.732 0.000 . 2 . . . . A 22 LEU HB2 . 31221 1 150 . 1 . 1 22 22 LEU HB3 H 1 1.732 0.000 . 2 . . . . A 22 LEU HB3 . 31221 1 151 . 1 . 1 22 22 LEU HG H 1 1.622 0.000 . 1 . . . . A 22 LEU HG . 31221 1 152 . 1 . 1 22 22 LEU HD11 H 1 0.912 0.000 . 2 . . . . A 22 LEU HD11 . 31221 1 153 . 1 . 1 22 22 LEU HD12 H 1 0.912 0.000 . 2 . . . . A 22 LEU HD12 . 31221 1 154 . 1 . 1 22 22 LEU HD13 H 1 0.912 0.000 . 2 . . . . A 22 LEU HD13 . 31221 1 155 . 1 . 1 22 22 LEU HD21 H 1 0.944 0.000 . 2 . . . . A 22 LEU HD21 . 31221 1 156 . 1 . 1 22 22 LEU HD22 H 1 0.944 0.000 . 2 . . . . A 22 LEU HD22 . 31221 1 157 . 1 . 1 22 22 LEU HD23 H 1 0.944 0.000 . 2 . . . . A 22 LEU HD23 . 31221 1 158 . 1 . 1 23 23 TRP H H 1 8.044 0.000 . 1 . . . . A 23 TRP H . 31221 1 159 . 1 . 1 23 23 TRP HA H 1 4.403 0.001 . 1 . . . . A 23 TRP HA . 31221 1 160 . 1 . 1 23 23 TRP HB2 H 1 3.493 0.000 . 2 . . . . A 23 TRP HB2 . 31221 1 161 . 1 . 1 23 23 TRP HB3 H 1 3.234 0.000 . 2 . . . . A 23 TRP HB3 . 31221 1 162 . 1 . 1 23 23 TRP HD1 H 1 7.569 0.000 . 1 . . . . A 23 TRP HD1 . 31221 1 163 . 1 . 1 23 23 TRP HE1 H 1 10.559 0.000 . 1 . . . . A 23 TRP HE1 . 31221 1 164 . 1 . 1 23 23 TRP HE3 H 1 7.383 0.000 . 1 . . . . A 23 TRP HE3 . 31221 1 165 . 1 . 1 23 23 TRP HZ2 H 1 7.531 0.001 . 1 . . . . A 23 TRP HZ2 . 31221 1 166 . 1 . 1 23 23 TRP HZ3 H 1 7.113 0.000 . 1 . . . . A 23 TRP HZ3 . 31221 1 167 . 1 . 1 23 23 TRP HH2 H 1 7.255 0.000 . 1 . . . . A 23 TRP HH2 . 31221 1 168 . 1 . 1 24 24 LYS H H 1 6.066 0.001 . 1 . . . . A 24 LYS H . 31221 1 169 . 1 . 1 24 24 LYS HA H 1 3.650 0.001 . 1 . . . . A 24 LYS HA . 31221 1 170 . 1 . 1 24 24 LYS HB2 H 1 1.265 0.000 . 2 . . . . A 24 LYS HB2 . 31221 1 171 . 1 . 1 24 24 LYS HB3 H 1 0.340 0.000 . 2 . . . . A 24 LYS HB3 . 31221 1 172 . 1 . 1 24 24 LYS HG2 H 1 0.838 0.000 . 2 . . . . A 24 LYS HG2 . 31221 1 173 . 1 . 1 24 24 LYS HG3 H 1 0.629 0.000 . 2 . . . . A 24 LYS HG3 . 31221 1 174 . 1 . 1 24 24 LYS HD2 H 1 1.424 0.000 . 2 . . . . A 24 LYS HD2 . 31221 1 175 . 1 . 1 24 24 LYS HD3 H 1 1.424 0.000 . 2 . . . . A 24 LYS HD3 . 31221 1 176 . 1 . 1 24 24 LYS HE2 H 1 2.819 0.000 . 2 . . . . A 24 LYS HE2 . 31221 1 177 . 1 . 1 24 24 LYS HE3 H 1 2.749 0.000 . 2 . . . . A 24 LYS HE3 . 31221 1 178 . 1 . 1 25 25 GLN H H 1 7.640 0.000 . 1 . . . . A 25 GLN H . 31221 1 179 . 1 . 1 25 25 GLN HA H 1 3.410 0.000 . 1 . . . . A 25 GLN HA . 31221 1 180 . 1 . 1 25 25 GLN HB2 H 1 2.099 0.000 . 2 . . . . A 25 GLN HB2 . 31221 1 181 . 1 . 1 25 25 GLN HB3 H 1 1.948 0.006 . 2 . . . . A 25 GLN HB3 . 31221 1 182 . 1 . 1 25 25 GLN HG2 H 1 1.846 0.001 . 2 . . . . A 25 GLN HG2 . 31221 1 183 . 1 . 1 25 25 GLN HG3 H 1 1.019 0.001 . 2 . . . . A 25 GLN HG3 . 31221 1 184 . 1 . 1 25 25 GLN HE21 H 1 6.615 0.000 . 2 . . . . A 25 GLN HE21 . 31221 1 185 . 1 . 1 25 25 GLN HE22 H 1 7.385 0.001 . 2 . . . . A 25 GLN HE22 . 31221 1 186 . 1 . 1 26 26 GLN H H 1 8.243 0.002 . 1 . . . . A 26 GLN H . 31221 1 187 . 1 . 1 26 26 GLN HA H 1 4.043 0.004 . 1 . . . . A 26 GLN HA . 31221 1 188 . 1 . 1 26 26 GLN HB2 H 1 2.263 0.001 . 2 . . . . A 26 GLN HB2 . 31221 1 189 . 1 . 1 26 26 GLN HB3 H 1 2.080 0.000 . 2 . . . . A 26 GLN HB3 . 31221 1 190 . 1 . 1 26 26 GLN HG2 H 1 2.556 0.000 . 2 . . . . A 26 GLN HG2 . 31221 1 191 . 1 . 1 26 26 GLN HG3 H 1 2.448 0.001 . 2 . . . . A 26 GLN HG3 . 31221 1 192 . 1 . 1 26 26 GLN HE21 H 1 7.002 0.000 . 2 . . . . A 26 GLN HE21 . 31221 1 193 . 1 . 1 26 26 GLN HE22 H 1 7.510 0.000 . 2 . . . . A 26 GLN HE22 . 31221 1 194 . 1 . 1 27 27 ASN H H 1 7.958 0.001 . 1 . . . . A 27 ASN H . 31221 1 195 . 1 . 1 27 27 ASN HA H 1 4.522 0.002 . 1 . . . . A 27 ASN HA . 31221 1 196 . 1 . 1 27 27 ASN HB2 H 1 3.018 0.000 . 2 . . . . A 27 ASN HB2 . 31221 1 197 . 1 . 1 27 27 ASN HB3 H 1 2.978 0.000 . 2 . . . . A 27 ASN HB3 . 31221 1 198 . 1 . 1 27 27 ASN HD21 H 1 7.310 0.000 . 2 . . . . A 27 ASN HD21 . 31221 1 199 . 1 . 1 27 27 ASN HD22 H 1 7.904 0.000 . 2 . . . . A 27 ASN HD22 . 31221 1 200 . 1 . 1 28 28 LEU H H 1 8.416 0.001 . 1 . . . . A 28 LEU H . 31221 1 201 . 1 . 1 28 28 LEU HA H 1 4.288 0.002 . 1 . . . . A 28 LEU HA . 31221 1 202 . 1 . 1 28 28 LEU HB2 H 1 2.092 0.000 . 2 . . . . A 28 LEU HB2 . 31221 1 203 . 1 . 1 28 28 LEU HB3 H 1 1.715 0.000 . 2 . . . . A 28 LEU HB3 . 31221 1 204 . 1 . 1 28 28 LEU HG H 1 1.864 0.000 . 1 . . . . A 28 LEU HG . 31221 1 205 . 1 . 1 28 28 LEU HD11 H 1 0.933 0.000 . 2 . . . . A 28 LEU HD11 . 31221 1 206 . 1 . 1 28 28 LEU HD12 H 1 0.933 0.000 . 2 . . . . A 28 LEU HD12 . 31221 1 207 . 1 . 1 28 28 LEU HD13 H 1 0.933 0.000 . 2 . . . . A 28 LEU HD13 . 31221 1 208 . 1 . 1 28 28 LEU HD21 H 1 1.067 0.001 . 2 . . . . A 28 LEU HD21 . 31221 1 209 . 1 . 1 28 28 LEU HD22 H 1 1.067 0.001 . 2 . . . . A 28 LEU HD22 . 31221 1 210 . 1 . 1 28 28 LEU HD23 H 1 1.067 0.001 . 2 . . . . A 28 LEU HD23 . 31221 1 211 . 1 . 1 29 29 LYS H H 1 8.227 0.002 . 1 . . . . A 29 LYS H . 31221 1 212 . 1 . 1 29 29 LYS HA H 1 4.052 0.001 . 1 . . . . A 29 LYS HA . 31221 1 213 . 1 . 1 29 29 LYS HB2 H 1 2.042 0.003 . 2 . . . . A 29 LYS HB2 . 31221 1 214 . 1 . 1 29 29 LYS HB3 H 1 1.418 0.000 . 2 . . . . A 29 LYS HB3 . 31221 1 215 . 1 . 1 29 29 LYS HG2 H 1 1.970 0.001 . 2 . . . . A 29 LYS HG2 . 31221 1 216 . 1 . 1 29 29 LYS HG3 H 1 1.898 0.001 . 2 . . . . A 29 LYS HG3 . 31221 1 217 . 1 . 1 29 29 LYS HD2 H 1 1.776 0.002 . 2 . . . . A 29 LYS HD2 . 31221 1 218 . 1 . 1 29 29 LYS HD3 H 1 1.776 0.002 . 2 . . . . A 29 LYS HD3 . 31221 1 219 . 1 . 1 29 29 LYS HE2 H 1 2.903 0.000 . 2 . . . . A 29 LYS HE2 . 31221 1 220 . 1 . 1 29 29 LYS HE3 H 1 2.903 0.000 . 2 . . . . A 29 LYS HE3 . 31221 1 221 . 1 . 1 30 30 LYS H H 1 8.075 0.001 . 1 . . . . A 30 LYS H . 31221 1 222 . 1 . 1 30 30 LYS HA H 1 4.136 0.002 . 1 . . . . A 30 LYS HA . 31221 1 223 . 1 . 1 30 30 LYS HB2 H 1 2.022 0.000 . 2 . . . . A 30 LYS HB2 . 31221 1 224 . 1 . 1 30 30 LYS HB3 H 1 2.022 0.000 . 2 . . . . A 30 LYS HB3 . 31221 1 225 . 1 . 1 30 30 LYS HG2 H 1 1.713 0.000 . 2 . . . . A 30 LYS HG2 . 31221 1 226 . 1 . 1 30 30 LYS HG3 H 1 1.430 0.000 . 2 . . . . A 30 LYS HG3 . 31221 1 227 . 1 . 1 30 30 LYS HD2 H 1 1.558 0.000 . 2 . . . . A 30 LYS HD2 . 31221 1 228 . 1 . 1 30 30 LYS HD3 H 1 1.558 0.000 . 2 . . . . A 30 LYS HD3 . 31221 1 229 . 1 . 1 30 30 LYS HE2 H 1 2.908 0.000 . 2 . . . . A 30 LYS HE2 . 31221 1 230 . 1 . 1 30 30 LYS HE3 H 1 2.908 0.000 . 2 . . . . A 30 LYS HE3 . 31221 1 231 . 1 . 1 31 31 GLU H H 1 8.363 0.000 . 1 . . . . A 31 GLU H . 31221 1 232 . 1 . 1 31 31 GLU HA H 1 4.109 0.000 . 1 . . . . A 31 GLU HA . 31221 1 233 . 1 . 1 31 31 GLU HB2 H 1 2.189 0.000 . 2 . . . . A 31 GLU HB2 . 31221 1 234 . 1 . 1 31 31 GLU HG2 H 1 2.316 0.000 . 2 . . . . A 31 GLU HG2 . 31221 1 235 . 1 . 1 32 32 LYS H H 1 7.841 0.002 . 1 . . . . A 32 LYS H . 31221 1 236 . 1 . 1 32 32 LYS HA H 1 4.353 0.001 . 1 . . . . A 32 LYS HA . 31221 1 237 . 1 . 1 32 32 LYS HB2 H 1 1.668 0.000 . 2 . . . . A 32 LYS HB2 . 31221 1 238 . 1 . 1 32 32 LYS HB3 H 1 1.639 0.000 . 2 . . . . A 32 LYS HB3 . 31221 1 239 . 1 . 1 32 32 LYS HG2 H 1 1.508 0.002 . 2 . . . . A 32 LYS HG2 . 31221 1 240 . 1 . 1 32 32 LYS HG3 H 1 1.058 0.001 . 2 . . . . A 32 LYS HG3 . 31221 1 241 . 1 . 1 32 32 LYS HD2 H 1 1.392 0.000 . 2 . . . . A 32 LYS HD2 . 31221 1 242 . 1 . 1 32 32 LYS HD3 H 1 1.392 0.000 . 2 . . . . A 32 LYS HD3 . 31221 1 243 . 1 . 1 32 32 LYS HE2 H 1 2.864 0.000 . 2 . . . . A 32 LYS HE2 . 31221 1 244 . 1 . 1 32 32 LYS HE3 H 1 2.864 0.000 . 2 . . . . A 32 LYS HE3 . 31221 1 245 . 1 . 1 33 33 GLY H H 1 7.837 0.002 . 1 . . . . A 33 GLY H . 31221 1 246 . 1 . 1 33 33 GLY HA2 H 1 3.870 0.001 . 2 . . . . A 33 GLY HA2 . 31221 1 247 . 1 . 1 34 34 LEU H H 1 8.031 0.003 . 1 . . . . A 34 LEU H . 31221 1 248 . 1 . 1 34 34 LEU HA H 1 4.358 0.002 . 1 . . . . A 34 LEU HA . 31221 1 249 . 1 . 1 34 34 LEU HB2 H 1 1.539 0.000 . 2 . . . . A 34 LEU HB2 . 31221 1 250 . 1 . 1 34 34 LEU HB3 H 1 1.412 0.000 . 2 . . . . A 34 LEU HB3 . 31221 1 251 . 1 . 1 34 34 LEU HG H 1 1.457 0.000 . 1 . . . . A 34 LEU HG . 31221 1 252 . 1 . 1 34 34 LEU HD11 H 1 0.798 0.001 . 2 . . . . A 34 LEU HD11 . 31221 1 253 . 1 . 1 34 34 LEU HD12 H 1 0.798 0.001 . 2 . . . . A 34 LEU HD12 . 31221 1 254 . 1 . 1 34 34 LEU HD13 H 1 0.798 0.001 . 2 . . . . A 34 LEU HD13 . 31221 1 255 . 1 . 1 34 34 LEU HD21 H 1 0.798 0.001 . 2 . . . . A 34 LEU HD21 . 31221 1 256 . 1 . 1 34 34 LEU HD22 H 1 0.798 0.001 . 2 . . . . A 34 LEU HD22 . 31221 1 257 . 1 . 1 34 34 LEU HD23 H 1 0.798 0.001 . 2 . . . . A 34 LEU HD23 . 31221 1 258 . 1 . 1 35 35 PHE H H 1 8.125 0.001 . 1 . . . . A 35 PHE H . 31221 1 259 . 1 . 1 35 35 PHE HA H 1 4.572 0.001 . 1 . . . . A 35 PHE HA . 31221 1 260 . 1 . 1 35 35 PHE HB2 H 1 3.188 0.000 . 2 . . . . A 35 PHE HB2 . 31221 1 261 . 1 . 1 35 35 PHE HB3 H 1 2.955 0.000 . 2 . . . . A 35 PHE HB3 . 31221 1 262 . 1 . 1 35 35 PHE HD1 H 1 7.263 0.001 . 3 . . . . A 35 PHE HD1 . 31221 1 263 . 1 . 1 35 35 PHE HD2 H 1 7.263 0.001 . 3 . . . . A 35 PHE HD2 . 31221 1 264 . 1 . 1 35 35 PHE HE1 H 1 7.368 0.000 . 3 . . . . A 35 PHE HE1 . 31221 1 265 . 1 . 1 35 35 PHE HE2 H 1 7.368 0.000 . 3 . . . . A 35 PHE HE2 . 31221 1 266 . 1 . 1 35 35 PHE HZ H 1 7.321 0.000 . 1 . . . . A 35 PHE HZ . 31221 1 267 . 1 . 1 36 36 NH2 HN1 H 1 7.157 0.000 . 1 . . . . A 36 NH2 HN1 . 31221 1 268 . 1 . 1 36 36 NH2 HN2 H 1 7.447 0.001 . 1 . . . . A 36 NH2 HN2 . 31221 1 stop_ save_