data_25585 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25585 _Entry.Title ; Contryphan-Vc1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-04-27 _Entry.Accession_date 2015-04-27 _Entry.Last_release_date 2016-02-01 _Entry.Original_release_date 2016-02-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Samuel Robinson . D. . . 25585 2 Sandeep Chhabra . . . . 25585 3 Raymond Norton . S. . . 25585 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25585 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID SDH . 25585 contryphan-Vc1 . 25585 'single disulfide-directed beta hairpin' . 25585 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25585 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 25585 '15N chemical shifts' 32 25585 '1H chemical shifts' 205 25585 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-24 2015-04-27 update BMRB 'update entry citation' 25585 1 . . 2016-02-01 2015-04-27 original author 'original release' 25585 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N24 'BMRB Entry Tracking System' 25585 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25585 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26774129 _Citation.Full_citation . _Citation.Title ; A Naturally Occurring Peptide with an Elementary Single Disulfide-Directed beta-Hairpin Fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 2 _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 293 _Citation.Page_last 299 _Citation.Year 2016 _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 Samuel Robinson . D. . . 25585 1 2 Sandeep Chhabra . . . . 25585 1 3 Alessia Belgi . . . . 25585 1 4 Helena Safavi-Hemami . . . . 25585 1 5 Andrea Robinson . J. . . 25585 1 6 Anthony T. . P. . . 25585 1 7 Anthony W. . P. . . 25585 1 8 Raymond Norton . S. . . 25585 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25585 _Assembly.ID 1 _Assembly.Name contryphan-Vc1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 entity 1 $entity A . yes native no no . . . 25585 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25585 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name contryphan-Vc1 _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 ; XWCQPGYAYNPVLGICTITL SRIEHPGNYDY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3557.991 _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 . PCA . 25585 1 2 . TRP . 25585 1 3 . CYS . 25585 1 4 . GLN . 25585 1 5 . PRO . 25585 1 6 . GLY . 25585 1 7 . TYR . 25585 1 8 . ALA . 25585 1 9 . TYR . 25585 1 10 . ASN . 25585 1 11 . PRO . 25585 1 12 . VAL . 25585 1 13 . LEU . 25585 1 14 . GLY . 25585 1 15 . ILE . 25585 1 16 . CYS . 25585 1 17 . THR . 25585 1 18 . ILE . 25585 1 19 . THR . 25585 1 20 . LEU . 25585 1 21 . SER . 25585 1 22 . ARG . 25585 1 23 . ILE . 25585 1 24 . GLU . 25585 1 25 . HIS . 25585 1 26 . PRO . 25585 1 27 . GLY . 25585 1 28 . ASN . 25585 1 29 . TYR . 25585 1 30 . ASP . 25585 1 31 . TYR . 25585 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 . PCA 1 1 25585 1 . TRP 2 2 25585 1 . CYS 3 3 25585 1 . GLN 4 4 25585 1 . PRO 5 5 25585 1 . GLY 6 6 25585 1 . TYR 7 7 25585 1 . ALA 8 8 25585 1 . TYR 9 9 25585 1 . ASN 10 10 25585 1 . PRO 11 11 25585 1 . VAL 12 12 25585 1 . LEU 13 13 25585 1 . GLY 14 14 25585 1 . ILE 15 15 25585 1 . CYS 16 16 25585 1 . THR 17 17 25585 1 . ILE 18 18 25585 1 . THR 19 19 25585 1 . LEU 20 20 25585 1 . SER 21 21 25585 1 . ARG 22 22 25585 1 . ILE 23 23 25585 1 . GLU 24 24 25585 1 . HIS 25 25 25585 1 . PRO 26 26 25585 1 . GLY 27 27 25585 1 . ASN 28 28 25585 1 . TYR 29 29 25585 1 . ASP 30 30 25585 1 . TYR 31 31 25585 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 25585 _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 . 319920 organism . 'Conus victoriae' gastropods . . Eukaryota Metazoa Conus victoriae . . . . . . . . . . . . . 25585 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 25585 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25585 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 25585 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 . _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 25585 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25585 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 25585 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 25585 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 25585 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 25585 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 25585 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25585 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 25585 PCA 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 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 25585 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 25585 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 25585 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 25585 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 25585 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 25585 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 25585 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 25585 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 25585 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 25585 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 25585 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 25585 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 25585 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 25585 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 25585 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 25585 PCA 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 no N 1 . 25585 PCA 2 . SING N CD no N 2 . 25585 PCA 3 . SING N H no N 3 . 25585 PCA 4 . SING CA CB no N 4 . 25585 PCA 5 . SING CA C no N 5 . 25585 PCA 6 . SING CA HA no N 6 . 25585 PCA 7 . SING CB CG no N 7 . 25585 PCA 8 . SING CB HB2 no N 8 . 25585 PCA 9 . SING CB HB3 no N 9 . 25585 PCA 10 . SING CG CD no N 10 . 25585 PCA 11 . SING CG HG2 no N 11 . 25585 PCA 12 . SING CG HG3 no N 12 . 25585 PCA 13 . DOUB CD OE no N 13 . 25585 PCA 14 . DOUB C O no N 14 . 25585 PCA 15 . SING C OXT no N 15 . 25585 PCA 16 . SING OXT HXT no N 16 . 25585 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25585 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 entity 'natural abundance' . . 1 $entity . . 110 . . uM . . . . 25585 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 25585 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 25585 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25585 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity 'natural abundance' . . 1 $entity . . 110 . . uM . . . . 25585 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25585 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25585 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.9 . pH 25585 1 pressure 1 . atm 25585 1 temperature 293 . K 25585 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 25585 _Sample_condition_list.ID 2 _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 temperature 293 . K 25585 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25585 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25585 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25585 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25585 _Software.ID 2 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25585 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25585 2 'structure solution' 25585 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25585 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25585 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 600 . . . 25585 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 25585 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25585 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25585 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25585 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25585 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25585 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25585 _Chem_shift_reference.ID 1 _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 C 13 dioxane protons . . . . ppm 3.75 external indirect 0.251449530 . . . . . 25585 1 H 1 dioxane protons . . . . ppm 3.75 internal direct 1 . . . . . 25585 1 N 15 dioxane protons . . . . ppm 3.75 external indirect 0.101329118 . . . . . 25585 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25585 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 25585 1 2 '2D 1H-13C HSQC' . . . 25585 1 3 '2D 1H-1H TOCSY' . . . 25585 1 4 '2D DQF-COSY' . . . 25585 1 5 '2D 1H-1H NOESY' . . . 25585 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 PCA CA C 13 59.226 0.000 . 1 . . . A 1 PCA CA . 25585 1 2 . 1 1 1 1 PCA CB C 13 27.550 0.008 . 1 . . . A 1 PCA CB . 25585 1 3 . 1 1 1 1 PCA CG C 13 31.534 0.005 . 1 . . . A 1 PCA CG . 25585 1 4 . 1 1 1 1 PCA HA H 1 3.607 0.005 . 1 . . . A 1 PCA HA . 25585 1 5 . 1 1 1 1 PCA HB2 H 1 1.966 0.007 . 2 . . . A 1 PCA HB2 . 25585 1 6 . 1 1 1 1 PCA HB3 H 1 1.287 0.005 . 2 . . . A 1 PCA HB3 . 25585 1 7 . 1 1 1 1 PCA HG2 H 1 1.926 0.001 . 2 . . . A 1 PCA HG2 . 25585 1 8 . 1 1 1 1 PCA HG3 H 1 1.666 0.006 . 2 . . . A 1 PCA HG3 . 25585 1 9 . 1 1 1 1 PCA N N 15 124.827 0.000 . 1 . . . A 1 PCA N . 25585 1 10 . 1 1 2 2 TRP H H 1 8.039 0.002 . 1 . . . A 2 TRP H . 25585 1 11 . 1 1 2 2 TRP HA H 1 4.554 0.004 . 1 . . . A 2 TRP HA . 25585 1 12 . 1 1 2 2 TRP HB2 H 1 3.171 0.002 . 2 . . . A 2 TRP HB2 . 25585 1 13 . 1 1 2 2 TRP HB3 H 1 3.109 0.002 . 2 . . . A 2 TRP HB3 . 25585 1 14 . 1 1 2 2 TRP HD1 H 1 7.176 0.003 . 1 . . . A 2 TRP HD1 . 25585 1 15 . 1 1 2 2 TRP HE1 H 1 10.001 0.000 . 1 . . . A 2 TRP HE1 . 25585 1 16 . 1 1 2 2 TRP HE3 H 1 7.458 0.003 . 1 . . . A 2 TRP HE3 . 25585 1 17 . 1 1 2 2 TRP HZ2 H 1 7.433 0.003 . 1 . . . A 2 TRP HZ2 . 25585 1 18 . 1 1 2 2 TRP HZ3 H 1 7.042 0.003 . 1 . . . A 2 TRP HZ3 . 25585 1 19 . 1 1 2 2 TRP HH2 H 1 7.179 0.003 . 1 . . . A 2 TRP HH2 . 25585 1 20 . 1 1 2 2 TRP CA C 13 57.851 0.000 . 1 . . . A 2 TRP CA . 25585 1 21 . 1 1 2 2 TRP CB C 13 29.814 0.002 . 1 . . . A 2 TRP CB . 25585 1 22 . 1 1 2 2 TRP CD1 C 13 127.066 0.000 . 1 . . . A 2 TRP CD1 . 25585 1 23 . 1 1 2 2 TRP CE3 C 13 120.664 0.000 . 1 . . . A 2 TRP CE3 . 25585 1 24 . 1 1 2 2 TRP CZ2 C 13 114.196 0.000 . 1 . . . A 2 TRP CZ2 . 25585 1 25 . 1 1 2 2 TRP CZ3 C 13 121.863 0.000 . 1 . . . A 2 TRP CZ3 . 25585 1 26 . 1 1 2 2 TRP CH2 C 13 124.270 0.000 . 1 . . . A 2 TRP CH2 . 25585 1 27 . 1 1 2 2 TRP N N 15 121.278 0.000 . 1 . . . A 2 TRP N . 25585 1 28 . 1 1 2 2 TRP NE1 N 15 129.133 0.000 . 1 . . . A 2 TRP NE1 . 25585 1 29 . 1 1 3 3 CYS H H 1 7.958 0.004 . 1 . . . A 3 CYS H . 25585 1 30 . 1 1 3 3 CYS HA H 1 4.799 0.003 . 1 . . . A 3 CYS HA . 25585 1 31 . 1 1 3 3 CYS HB2 H 1 2.446 0.002 . 2 . . . A 3 CYS HB2 . 25585 1 32 . 1 1 3 3 CYS HB3 H 1 3.028 0.003 . 2 . . . A 3 CYS HB3 . 25585 1 33 . 1 1 3 3 CYS CA C 13 51.792 0.000 . 1 . . . A 3 CYS CA . 25585 1 34 . 1 1 3 3 CYS CB C 13 42.170 0.062 . 1 . . . A 3 CYS CB . 25585 1 35 . 1 1 3 3 CYS N N 15 120.614 0.000 . 1 . . . A 3 CYS N . 25585 1 36 . 1 1 4 4 GLN H H 1 8.737 0.002 . 1 . . . A 4 GLN H . 25585 1 37 . 1 1 4 4 GLN HA H 1 4.180 0.001 . 1 . . . A 4 GLN HA . 25585 1 38 . 1 1 4 4 GLN HB2 H 1 1.749 0.006 . 2 . . . A 4 GLN HB2 . 25585 1 39 . 1 1 4 4 GLN HB3 H 1 2.022 0.005 . 2 . . . A 4 GLN HB3 . 25585 1 40 . 1 1 4 4 GLN HG2 H 1 2.216 0.003 . 2 . . . A 4 GLN HG2 . 25585 1 41 . 1 1 4 4 GLN HG3 H 1 2.116 0.004 . 2 . . . A 4 GLN HG3 . 25585 1 42 . 1 1 4 4 GLN HE21 H 1 6.746 0.001 . 1 . . . A 4 GLN HE21 . 25585 1 43 . 1 1 4 4 GLN HE22 H 1 7.175 0.001 . 1 . . . A 4 GLN HE22 . 25585 1 44 . 1 1 4 4 GLN CA C 13 54.557 0.000 . 1 . . . A 4 GLN CA . 25585 1 45 . 1 1 4 4 GLN CB C 13 27.191 0.003 . 1 . . . A 4 GLN CB . 25585 1 46 . 1 1 4 4 GLN CG C 13 33.408 0.001 . 1 . . . A 4 GLN CG . 25585 1 47 . 1 1 4 4 GLN N N 15 121.450 0.000 . 1 . . . A 4 GLN N . 25585 1 48 . 1 1 4 4 GLN NE2 N 15 112.184 0.006 . 1 . . . A 4 GLN NE2 . 25585 1 49 . 1 1 5 5 PRO HA H 1 4.409 0.003 . 1 . . . A 5 PRO HA . 25585 1 50 . 1 1 5 5 PRO HB2 H 1 2.398 0.001 . 2 . . . A 5 PRO HB2 . 25585 1 51 . 1 1 5 5 PRO HB3 H 1 1.924 0.003 . 2 . . . A 5 PRO HB3 . 25585 1 52 . 1 1 5 5 PRO HG2 H 1 2.072 0.002 . 2 . . . A 5 PRO HG2 . 25585 1 53 . 1 1 5 5 PRO HG3 H 1 2.204 0.001 . 2 . . . A 5 PRO HG3 . 25585 1 54 . 1 1 5 5 PRO HD2 H 1 3.682 0.003 . 2 . . . A 5 PRO HD2 . 25585 1 55 . 1 1 5 5 PRO HD3 H 1 3.848 0.003 . 2 . . . A 5 PRO HD3 . 25585 1 56 . 1 1 5 5 PRO CA C 13 64.354 0.000 . 1 . . . A 5 PRO CA . 25585 1 57 . 1 1 5 5 PRO CB C 13 31.710 0.005 . 1 . . . A 5 PRO CB . 25585 1 58 . 1 1 5 5 PRO CG C 13 28.279 0.006 . 1 . . . A 5 PRO CG . 25585 1 59 . 1 1 5 5 PRO CD C 13 50.313 0.003 . 1 . . . A 5 PRO CD . 25585 1 60 . 1 1 6 6 GLY H H 1 8.948 0.002 . 1 . . . A 6 GLY H . 25585 1 61 . 1 1 6 6 GLY HA2 H 1 4.178 0.003 . 2 . . . A 6 GLY HA2 . 25585 1 62 . 1 1 6 6 GLY HA3 H 1 3.563 0.007 . 2 . . . A 6 GLY HA3 . 25585 1 63 . 1 1 6 6 GLY CA C 13 45.063 0.013 . 1 . . . A 6 GLY CA . 25585 1 64 . 1 1 6 6 GLY N N 15 111.865 0.000 . 1 . . . A 6 GLY N . 25585 1 65 . 1 1 7 7 TYR H H 1 8.300 0.003 . 1 . . . A 7 TYR H . 25585 1 66 . 1 1 7 7 TYR HA H 1 5.057 0.004 . 1 . . . A 7 TYR HA . 25585 1 67 . 1 1 7 7 TYR HB2 H 1 2.424 0.006 . 2 . . . A 7 TYR HB2 . 25585 1 68 . 1 1 7 7 TYR HB3 H 1 3.376 0.003 . 2 . . . A 7 TYR HB3 . 25585 1 69 . 1 1 7 7 TYR HD1 H 1 6.709 0.002 . 3 . . . A 7 TYR HD1 . 25585 1 70 . 1 1 7 7 TYR HD2 H 1 6.709 0.002 . 3 . . . A 7 TYR HD2 . 25585 1 71 . 1 1 7 7 TYR HE1 H 1 6.710 0.004 . 3 . . . A 7 TYR HE1 . 25585 1 72 . 1 1 7 7 TYR HE2 H 1 6.710 0.004 . 3 . . . A 7 TYR HE2 . 25585 1 73 . 1 1 7 7 TYR CA C 13 56.393 0.000 . 1 . . . A 7 TYR CA . 25585 1 74 . 1 1 7 7 TYR CB C 13 41.345 0.001 . 1 . . . A 7 TYR CB . 25585 1 75 . 1 1 7 7 TYR CD1 C 13 132.523 0.000 . 3 . . . A 7 TYR CD1 . 25585 1 76 . 1 1 7 7 TYR CD2 C 13 132.523 0.000 . 3 . . . A 7 TYR CD2 . 25585 1 77 . 1 1 7 7 TYR CE1 C 13 117.874 0.000 . 3 . . . A 7 TYR CE1 . 25585 1 78 . 1 1 7 7 TYR CE2 C 13 117.874 0.000 . 3 . . . A 7 TYR CE2 . 25585 1 79 . 1 1 7 7 TYR N N 15 120.136 0.000 . 1 . . . A 7 TYR N . 25585 1 80 . 1 1 8 8 ALA H H 1 9.286 0.003 . 1 . . . A 8 ALA H . 25585 1 81 . 1 1 8 8 ALA HA H 1 4.686 0.002 . 1 . . . A 8 ALA HA . 25585 1 82 . 1 1 8 8 ALA HB1 H 1 1.338 0.004 . 1 . . . A 8 ALA HB1 . 25585 1 83 . 1 1 8 8 ALA HB2 H 1 1.338 0.004 . 1 . . . A 8 ALA HB2 . 25585 1 84 . 1 1 8 8 ALA HB3 H 1 1.338 0.004 . 1 . . . A 8 ALA HB3 . 25585 1 85 . 1 1 8 8 ALA CA C 13 50.942 0.000 . 1 . . . A 8 ALA CA . 25585 1 86 . 1 1 8 8 ALA CB C 13 22.157 0.000 . 1 . . . A 8 ALA CB . 25585 1 87 . 1 1 8 8 ALA N N 15 121.599 0.000 . 1 . . . A 8 ALA N . 25585 1 88 . 1 1 9 9 TYR H H 1 9.112 0.002 . 1 . . . A 9 TYR H . 25585 1 89 . 1 1 9 9 TYR HA H 1 4.338 0.004 . 1 . . . A 9 TYR HA . 25585 1 90 . 1 1 9 9 TYR HB2 H 1 2.768 0.003 . 2 . . . A 9 TYR HB2 . 25585 1 91 . 1 1 9 9 TYR HB3 H 1 3.001 0.003 . 2 . . . A 9 TYR HB3 . 25585 1 92 . 1 1 9 9 TYR HD1 H 1 6.837 0.003 . 3 . . . A 9 TYR HD1 . 25585 1 93 . 1 1 9 9 TYR HD2 H 1 6.837 0.003 . 3 . . . A 9 TYR HD2 . 25585 1 94 . 1 1 9 9 TYR HE1 H 1 6.575 0.004 . 3 . . . A 9 TYR HE1 . 25585 1 95 . 1 1 9 9 TYR HE2 H 1 6.575 0.004 . 3 . . . A 9 TYR HE2 . 25585 1 96 . 1 1 9 9 TYR CA C 13 59.315 0.000 . 1 . . . A 9 TYR CA . 25585 1 97 . 1 1 9 9 TYR CB C 13 38.798 0.004 . 1 . . . A 9 TYR CB . 25585 1 98 . 1 1 9 9 TYR CD1 C 13 132.747 0.000 . 3 . . . A 9 TYR CD1 . 25585 1 99 . 1 1 9 9 TYR CD2 C 13 132.747 0.000 . 3 . . . A 9 TYR CD2 . 25585 1 100 . 1 1 9 9 TYR CE1 C 13 117.723 0.000 . 3 . . . A 9 TYR CE1 . 25585 1 101 . 1 1 9 9 TYR CE2 C 13 117.723 0.000 . 3 . . . A 9 TYR CE2 . 25585 1 102 . 1 1 9 9 TYR N N 15 124.797 0.000 . 1 . . . A 9 TYR N . 25585 1 103 . 1 1 10 10 ASN H H 1 8.210 0.002 . 1 . . . A 10 ASN H . 25585 1 104 . 1 1 10 10 ASN HA H 1 5.079 0.002 . 1 . . . A 10 ASN HA . 25585 1 105 . 1 1 10 10 ASN HB2 H 1 2.793 0.003 . 2 . . . A 10 ASN HB2 . 25585 1 106 . 1 1 10 10 ASN HB3 H 1 2.982 0.003 . 2 . . . A 10 ASN HB3 . 25585 1 107 . 1 1 10 10 ASN HD21 H 1 7.346 0.002 . 1 . . . A 10 ASN HD21 . 25585 1 108 . 1 1 10 10 ASN HD22 H 1 7.785 0.002 . 1 . . . A 10 ASN HD22 . 25585 1 109 . 1 1 10 10 ASN CA C 13 49.172 0.000 . 1 . . . A 10 ASN CA . 25585 1 110 . 1 1 10 10 ASN CB C 13 38.824 0.013 . 1 . . . A 10 ASN CB . 25585 1 111 . 1 1 10 10 ASN N N 15 128.087 0.000 . 1 . . . A 10 ASN N . 25585 1 112 . 1 1 10 10 ASN ND2 N 15 114.694 0.003 . 1 . . . A 10 ASN ND2 . 25585 1 113 . 1 1 11 11 PRO HA H 1 4.065 0.003 . 1 . . . A 11 PRO HA . 25585 1 114 . 1 1 11 11 PRO HB2 H 1 2.420 0.003 . 2 . . . A 11 PRO HB2 . 25585 1 115 . 1 1 11 11 PRO HB3 H 1 2.118 0.002 . 2 . . . A 11 PRO HB3 . 25585 1 116 . 1 1 11 11 PRO HG2 H 1 2.150 0.000 . 2 . . . A 11 PRO HG2 . 25585 1 117 . 1 1 11 11 PRO HG3 H 1 2.080 0.001 . 2 . . . A 11 PRO HG3 . 25585 1 118 . 1 1 11 11 PRO HD2 H 1 3.913 0.005 . 1 . . . A 11 PRO HD2 . 25585 1 119 . 1 1 11 11 PRO CA C 13 63.988 0.000 . 1 . . . A 11 PRO CA . 25585 1 120 . 1 1 11 11 PRO CB C 13 32.043 0.004 . 1 . . . A 11 PRO CB . 25585 1 121 . 1 1 11 11 PRO CG C 13 26.849 0.001 . 1 . . . A 11 PRO CG . 25585 1 122 . 1 1 11 11 PRO CD C 13 51.026 0.000 . 1 . . . A 11 PRO CD . 25585 1 123 . 1 1 12 12 VAL H H 1 7.570 0.003 . 1 . . . A 12 VAL H . 25585 1 124 . 1 1 12 12 VAL HA H 1 3.758 0.002 . 1 . . . A 12 VAL HA . 25585 1 125 . 1 1 12 12 VAL HB H 1 2.115 0.003 . 1 . . . A 12 VAL HB . 25585 1 126 . 1 1 12 12 VAL HG11 H 1 0.909 0.003 . 2 . . . A 12 VAL HG11 . 25585 1 127 . 1 1 12 12 VAL HG12 H 1 0.909 0.003 . 2 . . . A 12 VAL HG12 . 25585 1 128 . 1 1 12 12 VAL HG13 H 1 0.909 0.003 . 2 . . . A 12 VAL HG13 . 25585 1 129 . 1 1 12 12 VAL HG21 H 1 1.003 0.002 . 2 . . . A 12 VAL HG21 . 25585 1 130 . 1 1 12 12 VAL HG22 H 1 1.003 0.002 . 2 . . . A 12 VAL HG22 . 25585 1 131 . 1 1 12 12 VAL HG23 H 1 1.003 0.002 . 2 . . . A 12 VAL HG23 . 25585 1 132 . 1 1 12 12 VAL CA C 13 65.103 0.000 . 1 . . . A 12 VAL CA . 25585 1 133 . 1 1 12 12 VAL CB C 13 31.723 0.000 . 1 . . . A 12 VAL CB . 25585 1 134 . 1 1 12 12 VAL CG1 C 13 20.802 0.000 . 2 . . . A 12 VAL CG1 . 25585 1 135 . 1 1 12 12 VAL CG2 C 13 22.112 0.000 . 2 . . . A 12 VAL CG2 . 25585 1 136 . 1 1 12 12 VAL N N 15 119.341 0.000 . 1 . . . A 12 VAL N . 25585 1 137 . 1 1 13 13 LEU H H 1 6.902 0.003 . 1 . . . A 13 LEU H . 25585 1 138 . 1 1 13 13 LEU HA H 1 4.289 0.002 . 1 . . . A 13 LEU HA . 25585 1 139 . 1 1 13 13 LEU HB2 H 1 1.522 0.004 . 2 . . . A 13 LEU HB2 . 25585 1 140 . 1 1 13 13 LEU HB3 H 1 1.292 0.001 . 2 . . . A 13 LEU HB3 . 25585 1 141 . 1 1 13 13 LEU HG H 1 1.275 0.007 . 1 . . . A 13 LEU HG . 25585 1 142 . 1 1 13 13 LEU HD11 H 1 0.817 0.003 . 2 . . . A 13 LEU HD11 . 25585 1 143 . 1 1 13 13 LEU HD12 H 1 0.817 0.003 . 2 . . . A 13 LEU HD12 . 25585 1 144 . 1 1 13 13 LEU HD13 H 1 0.817 0.003 . 2 . . . A 13 LEU HD13 . 25585 1 145 . 1 1 13 13 LEU HD21 H 1 0.846 0.005 . 2 . . . A 13 LEU HD21 . 25585 1 146 . 1 1 13 13 LEU HD22 H 1 0.846 0.005 . 2 . . . A 13 LEU HD22 . 25585 1 147 . 1 1 13 13 LEU HD23 H 1 0.846 0.005 . 2 . . . A 13 LEU HD23 . 25585 1 148 . 1 1 13 13 LEU CA C 13 55.820 0.000 . 1 . . . A 13 LEU CA . 25585 1 149 . 1 1 13 13 LEU CB C 13 43.984 0.015 . 1 . . . A 13 LEU CB . 25585 1 150 . 1 1 13 13 LEU CD1 C 13 21.895 0.000 . 2 . . . A 13 LEU CD1 . 25585 1 151 . 1 1 13 13 LEU CD2 C 13 23.606 0.000 . 2 . . . A 13 LEU CD2 . 25585 1 152 . 1 1 13 13 LEU N N 15 116.412 0.000 . 1 . . . A 13 LEU N . 25585 1 153 . 1 1 14 14 GLY H H 1 8.387 0.002 . 1 . . . A 14 GLY H . 25585 1 154 . 1 1 14 14 GLY HA2 H 1 3.945 0.002 . 2 . . . A 14 GLY HA2 . 25585 1 155 . 1 1 14 14 GLY HA3 H 1 3.694 0.003 . 2 . . . A 14 GLY HA3 . 25585 1 156 . 1 1 14 14 GLY CA C 13 46.243 0.005 . 1 . . . A 14 GLY CA . 25585 1 157 . 1 1 14 14 GLY N N 15 108.651 0.000 . 1 . . . A 14 GLY N . 25585 1 158 . 1 1 15 15 ILE H H 1 6.727 0.002 . 1 . . . A 15 ILE H . 25585 1 159 . 1 1 15 15 ILE HA H 1 4.829 0.006 . 1 . . . A 15 ILE HA . 25585 1 160 . 1 1 15 15 ILE HB H 1 1.898 0.001 . 1 . . . A 15 ILE HB . 25585 1 161 . 1 1 15 15 ILE HG12 H 1 1.192 0.005 . 1 . . . A 15 ILE HG12 . 25585 1 162 . 1 1 15 15 ILE HG21 H 1 0.877 0.002 . 1 . . . A 15 ILE HG21 . 25585 1 163 . 1 1 15 15 ILE HG22 H 1 0.877 0.002 . 1 . . . A 15 ILE HG22 . 25585 1 164 . 1 1 15 15 ILE HG23 H 1 0.877 0.002 . 1 . . . A 15 ILE HG23 . 25585 1 165 . 1 1 15 15 ILE HD11 H 1 0.830 0.004 . 1 . . . A 15 ILE HD11 . 25585 1 166 . 1 1 15 15 ILE HD12 H 1 0.830 0.004 . 1 . . . A 15 ILE HD12 . 25585 1 167 . 1 1 15 15 ILE HD13 H 1 0.830 0.004 . 1 . . . A 15 ILE HD13 . 25585 1 168 . 1 1 15 15 ILE CA C 13 58.677 0.000 . 1 . . . A 15 ILE CA . 25585 1 169 . 1 1 15 15 ILE CB C 13 43.373 0.000 . 1 . . . A 15 ILE CB . 25585 1 170 . 1 1 15 15 ILE CG1 C 13 25.417 0.000 . 1 . . . A 15 ILE CG1 . 25585 1 171 . 1 1 15 15 ILE CG2 C 13 17.820 0.000 . 1 . . . A 15 ILE CG2 . 25585 1 172 . 1 1 15 15 ILE CD1 C 13 13.234 0.000 . 1 . . . A 15 ILE CD1 . 25585 1 173 . 1 1 15 15 ILE N N 15 109.703 0.000 . 1 . . . A 15 ILE N . 25585 1 174 . 1 1 16 16 CYS H H 1 8.811 0.002 . 1 . . . A 16 CYS H . 25585 1 175 . 1 1 16 16 CYS HA H 1 5.192 0.004 . 1 . . . A 16 CYS HA . 25585 1 176 . 1 1 16 16 CYS HB2 H 1 3.103 0.003 . 2 . . . A 16 CYS HB2 . 25585 1 177 . 1 1 16 16 CYS HB3 H 1 2.786 0.003 . 2 . . . A 16 CYS HB3 . 25585 1 178 . 1 1 16 16 CYS CA C 13 55.993 0.000 . 1 . . . A 16 CYS CA . 25585 1 179 . 1 1 16 16 CYS CB C 13 43.124 0.001 . 1 . . . A 16 CYS CB . 25585 1 180 . 1 1 16 16 CYS N N 15 120.648 0.000 . 1 . . . A 16 CYS N . 25585 1 181 . 1 1 17 17 THR H H 1 9.357 0.002 . 1 . . . A 17 THR H . 25585 1 182 . 1 1 17 17 THR HA H 1 4.859 0.003 . 1 . . . A 17 THR HA . 25585 1 183 . 1 1 17 17 THR HB H 1 4.262 0.005 . 1 . . . A 17 THR HB . 25585 1 184 . 1 1 17 17 THR HG21 H 1 1.207 0.003 . 1 . . . A 17 THR HG21 . 25585 1 185 . 1 1 17 17 THR HG22 H 1 1.207 0.003 . 1 . . . A 17 THR HG22 . 25585 1 186 . 1 1 17 17 THR HG23 H 1 1.207 0.003 . 1 . . . A 17 THR HG23 . 25585 1 187 . 1 1 17 17 THR CB C 13 69.862 0.000 . 1 . . . A 17 THR CB . 25585 1 188 . 1 1 17 17 THR CG2 C 13 21.471 0.000 . 1 . . . A 17 THR CG2 . 25585 1 189 . 1 1 17 17 THR N N 15 116.440 0.000 . 1 . . . A 17 THR N . 25585 1 190 . 1 1 18 18 ILE H H 1 8.493 0.002 . 1 . . . A 18 ILE H . 25585 1 191 . 1 1 18 18 ILE HA H 1 3.392 0.003 . 1 . . . A 18 ILE HA . 25585 1 192 . 1 1 18 18 ILE HB H 1 1.306 0.002 . 1 . . . A 18 ILE HB . 25585 1 193 . 1 1 18 18 ILE HG12 H 1 0.874 0.001 . 2 . . . A 18 ILE HG12 . 25585 1 194 . 1 1 18 18 ILE HG13 H 1 0.995 0.002 . 2 . . . A 18 ILE HG13 . 25585 1 195 . 1 1 18 18 ILE HG21 H 1 0.701 0.003 . 1 . . . A 18 ILE HG21 . 25585 1 196 . 1 1 18 18 ILE HG22 H 1 0.701 0.003 . 1 . . . A 18 ILE HG22 . 25585 1 197 . 1 1 18 18 ILE HG23 H 1 0.701 0.003 . 1 . . . A 18 ILE HG23 . 25585 1 198 . 1 1 18 18 ILE HD11 H 1 0.669 0.003 . 1 . . . A 18 ILE HD11 . 25585 1 199 . 1 1 18 18 ILE HD12 H 1 0.669 0.003 . 1 . . . A 18 ILE HD12 . 25585 1 200 . 1 1 18 18 ILE HD13 H 1 0.669 0.003 . 1 . . . A 18 ILE HD13 . 25585 1 201 . 1 1 18 18 ILE CA C 13 62.208 0.000 . 1 . . . A 18 ILE CA . 25585 1 202 . 1 1 18 18 ILE CB C 13 38.935 0.000 . 1 . . . A 18 ILE CB . 25585 1 203 . 1 1 18 18 ILE CG1 C 13 28.911 0.001 . 1 . . . A 18 ILE CG1 . 25585 1 204 . 1 1 18 18 ILE CG2 C 13 16.328 0.000 . 1 . . . A 18 ILE CG2 . 25585 1 205 . 1 1 18 18 ILE CD1 C 13 13.524 0.000 . 1 . . . A 18 ILE CD1 . 25585 1 206 . 1 1 18 18 ILE N N 15 124.956 0.000 . 1 . . . A 18 ILE N . 25585 1 207 . 1 1 19 19 THR H H 1 8.060 0.004 . 1 . . . A 19 THR H . 25585 1 208 . 1 1 19 19 THR HA H 1 4.331 0.003 . 1 . . . A 19 THR HA . 25585 1 209 . 1 1 19 19 THR HB H 1 4.072 0.001 . 1 . . . A 19 THR HB . 25585 1 210 . 1 1 19 19 THR HG21 H 1 1.081 0.002 . 1 . . . A 19 THR HG21 . 25585 1 211 . 1 1 19 19 THR HG22 H 1 1.081 0.002 . 1 . . . A 19 THR HG22 . 25585 1 212 . 1 1 19 19 THR HG23 H 1 1.081 0.002 . 1 . . . A 19 THR HG23 . 25585 1 213 . 1 1 19 19 THR CA C 13 61.222 0.000 . 1 . . . A 19 THR CA . 25585 1 214 . 1 1 19 19 THR CB C 13 69.839 0.000 . 1 . . . A 19 THR CB . 25585 1 215 . 1 1 19 19 THR CG2 C 13 21.628 0.000 . 1 . . . A 19 THR CG2 . 25585 1 216 . 1 1 19 19 THR N N 15 119.997 0.000 . 1 . . . A 19 THR N . 25585 1 217 . 1 1 20 20 LEU H H 1 8.354 0.002 . 1 . . . A 20 LEU H . 25585 1 218 . 1 1 20 20 LEU HA H 1 4.287 0.002 . 1 . . . A 20 LEU HA . 25585 1 219 . 1 1 20 20 LEU HB2 H 1 1.609 0.000 . 2 . . . A 20 LEU HB2 . 25585 1 220 . 1 1 20 20 LEU HB3 H 1 1.572 0.001 . 2 . . . A 20 LEU HB3 . 25585 1 221 . 1 1 20 20 LEU HG H 1 1.574 0.002 . 1 . . . A 20 LEU HG . 25585 1 222 . 1 1 20 20 LEU HD11 H 1 0.893 0.004 . 2 . . . A 20 LEU HD11 . 25585 1 223 . 1 1 20 20 LEU HD12 H 1 0.893 0.004 . 2 . . . A 20 LEU HD12 . 25585 1 224 . 1 1 20 20 LEU HD13 H 1 0.893 0.004 . 2 . . . A 20 LEU HD13 . 25585 1 225 . 1 1 20 20 LEU HD21 H 1 0.852 0.006 . 2 . . . A 20 LEU HD21 . 25585 1 226 . 1 1 20 20 LEU HD22 H 1 0.852 0.006 . 2 . . . A 20 LEU HD22 . 25585 1 227 . 1 1 20 20 LEU HD23 H 1 0.852 0.006 . 2 . . . A 20 LEU HD23 . 25585 1 228 . 1 1 20 20 LEU CA C 13 56.119 0.000 . 1 . . . A 20 LEU CA . 25585 1 229 . 1 1 20 20 LEU CB C 13 42.079 0.000 . 1 . . . A 20 LEU CB . 25585 1 230 . 1 1 20 20 LEU CG C 13 26.996 0.000 . 1 . . . A 20 LEU CG . 25585 1 231 . 1 1 20 20 LEU CD1 C 13 24.577 0.000 . 2 . . . A 20 LEU CD1 . 25585 1 232 . 1 1 20 20 LEU CD2 C 13 25.304 0.000 . 2 . . . A 20 LEU CD2 . 25585 1 233 . 1 1 20 20 LEU N N 15 125.150 0.000 . 1 . . . A 20 LEU N . 25585 1 234 . 1 1 21 21 SER H H 1 8.274 0.001 . 1 . . . A 21 SER H . 25585 1 235 . 1 1 21 21 SER HA H 1 4.350 0.002 . 1 . . . A 21 SER HA . 25585 1 236 . 1 1 21 21 SER HB2 H 1 3.846 0.004 . 1 . . . A 21 SER HB2 . 25585 1 237 . 1 1 21 21 SER CA C 13 58.899 0.000 . 1 . . . A 21 SER CA . 25585 1 238 . 1 1 21 21 SER CB C 13 63.363 0.000 . 1 . . . A 21 SER CB . 25585 1 239 . 1 1 21 21 SER N N 15 115.796 0.000 . 1 . . . A 21 SER N . 25585 1 240 . 1 1 22 22 ARG H H 1 8.149 0.002 . 1 . . . A 22 ARG H . 25585 1 241 . 1 1 22 22 ARG HA H 1 4.289 0.003 . 1 . . . A 22 ARG HA . 25585 1 242 . 1 1 22 22 ARG HB2 H 1 1.587 0.003 . 2 . . . A 22 ARG HB2 . 25585 1 243 . 1 1 22 22 ARG HB3 H 1 1.815 0.005 . 2 . . . A 22 ARG HB3 . 25585 1 244 . 1 1 22 22 ARG HG2 H 1 1.541 0.003 . 1 . . . A 22 ARG HG2 . 25585 1 245 . 1 1 22 22 ARG HD2 H 1 3.072 0.004 . 1 . . . A 22 ARG HD2 . 25585 1 246 . 1 1 22 22 ARG HE H 1 7.237 0.001 . 1 . . . A 22 ARG HE . 25585 1 247 . 1 1 22 22 ARG CA C 13 54.946 0.000 . 1 . . . A 22 ARG CA . 25585 1 248 . 1 1 22 22 ARG CB C 13 30.369 0.014 . 1 . . . A 22 ARG CB . 25585 1 249 . 1 1 22 22 ARG CG C 13 27.032 0.000 . 1 . . . A 22 ARG CG . 25585 1 250 . 1 1 22 22 ARG CD C 13 43.088 0.000 . 1 . . . A 22 ARG CD . 25585 1 251 . 1 1 22 22 ARG N N 15 122.561 0.000 . 1 . . . A 22 ARG N . 25585 1 252 . 1 1 23 23 ILE H H 1 8.002 0.003 . 1 . . . A 23 ILE H . 25585 1 253 . 1 1 23 23 ILE HA H 1 4.001 0.002 . 1 . . . A 23 ILE HA . 25585 1 254 . 1 1 23 23 ILE HB H 1 1.829 0.005 . 1 . . . A 23 ILE HB . 25585 1 255 . 1 1 23 23 ILE HG12 H 1 1.452 0.005 . 2 . . . A 23 ILE HG12 . 25585 1 256 . 1 1 23 23 ILE HG13 H 1 1.128 0.004 . 2 . . . A 23 ILE HG13 . 25585 1 257 . 1 1 23 23 ILE HG21 H 1 0.815 0.002 . 1 . . . A 23 ILE HG21 . 25585 1 258 . 1 1 23 23 ILE HG22 H 1 0.815 0.002 . 1 . . . A 23 ILE HG22 . 25585 1 259 . 1 1 23 23 ILE HG23 H 1 0.815 0.002 . 1 . . . A 23 ILE HG23 . 25585 1 260 . 1 1 23 23 ILE HD11 H 1 0.806 0.004 . 1 . . . A 23 ILE HD11 . 25585 1 261 . 1 1 23 23 ILE HD12 H 1 0.806 0.004 . 1 . . . A 23 ILE HD12 . 25585 1 262 . 1 1 23 23 ILE HD13 H 1 0.806 0.004 . 1 . . . A 23 ILE HD13 . 25585 1 263 . 1 1 23 23 ILE CA C 13 61.671 0.000 . 1 . . . A 23 ILE CA . 25585 1 264 . 1 1 23 23 ILE CB C 13 38.383 0.000 . 1 . . . A 23 ILE CB . 25585 1 265 . 1 1 23 23 ILE CG1 C 13 27.424 0.011 . 1 . . . A 23 ILE CG1 . 25585 1 266 . 1 1 23 23 ILE CG2 C 13 17.217 0.000 . 1 . . . A 23 ILE CG2 . 25585 1 267 . 1 1 23 23 ILE CD1 C 13 12.701 0.000 . 1 . . . A 23 ILE CD1 . 25585 1 268 . 1 1 23 23 ILE N N 15 121.335 0.000 . 1 . . . A 23 ILE N . 25585 1 269 . 1 1 24 24 GLU H H 1 8.317 0.001 . 1 . . . A 24 GLU H . 25585 1 270 . 1 1 24 24 GLU HA H 1 4.209 0.002 . 1 . . . A 24 GLU HA . 25585 1 271 . 1 1 24 24 GLU HB2 H 1 1.864 0.004 . 1 . . . A 24 GLU HB2 . 25585 1 272 . 1 1 24 24 GLU HG2 H 1 2.306 0.001 . 2 . . . A 24 GLU HG2 . 25585 1 273 . 1 1 24 24 GLU HG3 H 1 2.376 0.000 . 2 . . . A 24 GLU HG3 . 25585 1 274 . 1 1 24 24 GLU CA C 13 56.115 0.000 . 1 . . . A 24 GLU CA . 25585 1 275 . 1 1 24 24 GLU CB C 13 29.306 0.000 . 1 . . . A 24 GLU CB . 25585 1 276 . 1 1 24 24 GLU CG C 13 33.586 0.005 . 1 . . . A 24 GLU CG . 25585 1 277 . 1 1 24 24 GLU N N 15 122.372 0.000 . 1 . . . A 24 GLU N . 25585 1 278 . 1 1 25 25 HIS H H 1 8.323 0.002 . 1 . . . A 25 HIS H . 25585 1 279 . 1 1 25 25 HIS HA H 1 5.022 0.005 . 1 . . . A 25 HIS HA . 25585 1 280 . 1 1 25 25 HIS HB2 H 1 3.159 0.005 . 1 . . . A 25 HIS HB2 . 25585 1 281 . 1 1 25 25 HIS HD2 H 1 7.285 0.003 . 1 . . . A 25 HIS HD2 . 25585 1 282 . 1 1 25 25 HIS HE1 H 1 8.546 0.007 . 1 . . . A 25 HIS HE1 . 25585 1 283 . 1 1 25 25 HIS CA C 13 52.772 0.000 . 1 . . . A 25 HIS CA . 25585 1 284 . 1 1 25 25 HIS CB C 13 28.551 0.000 . 1 . . . A 25 HIS CB . 25585 1 285 . 1 1 25 25 HIS CD2 C 13 120.375 0.000 . 1 . . . A 25 HIS CD2 . 25585 1 286 . 1 1 25 25 HIS CE1 C 13 135.955 0.000 . 1 . . . A 25 HIS CE1 . 25585 1 287 . 1 1 25 25 HIS N N 15 118.365 0.000 . 1 . . . A 25 HIS N . 25585 1 288 . 1 1 26 26 PRO HA H 1 4.468 0.003 . 1 . . . A 26 PRO HA . 25585 1 289 . 1 1 26 26 PRO HB2 H 1 1.993 0.003 . 2 . . . A 26 PRO HB2 . 25585 1 290 . 1 1 26 26 PRO HB3 H 1 2.333 0.004 . 2 . . . A 26 PRO HB3 . 25585 1 291 . 1 1 26 26 PRO HG2 H 1 2.026 0.004 . 1 . . . A 26 PRO HG2 . 25585 1 292 . 1 1 26 26 PRO HD2 H 1 3.605 0.002 . 2 . . . A 26 PRO HD2 . 25585 1 293 . 1 1 26 26 PRO HD3 H 1 3.648 0.004 . 2 . . . A 26 PRO HD3 . 25585 1 294 . 1 1 26 26 PRO CA C 13 63.834 0.000 . 1 . . . A 26 PRO CA . 25585 1 295 . 1 1 26 26 PRO CB C 13 31.936 0.009 . 1 . . . A 26 PRO CB . 25585 1 296 . 1 1 26 26 PRO CG C 13 27.203 0.000 . 1 . . . A 26 PRO CG . 25585 1 297 . 1 1 26 26 PRO CD C 13 50.482 0.001 . 1 . . . A 26 PRO CD . 25585 1 298 . 1 1 27 27 GLY H H 1 8.594 0.002 . 1 . . . A 27 GLY H . 25585 1 299 . 1 1 27 27 GLY HA2 H 1 3.937 0.001 . 1 . . . A 27 GLY HA2 . 25585 1 300 . 1 1 27 27 GLY CA C 13 45.212 0.000 . 1 . . . A 27 GLY CA . 25585 1 301 . 1 1 27 27 GLY N N 15 108.880 0.000 . 1 . . . A 27 GLY N . 25585 1 302 . 1 1 28 28 ASN H H 1 8.154 0.002 . 1 . . . A 28 ASN H . 25585 1 303 . 1 1 28 28 ASN HA H 1 4.665 0.001 . 1 . . . A 28 ASN HA . 25585 1 304 . 1 1 28 28 ASN HB2 H 1 2.672 0.002 . 1 . . . A 28 ASN HB2 . 25585 1 305 . 1 1 28 28 ASN HD21 H 1 6.870 0.002 . 1 . . . A 28 ASN HD21 . 25585 1 306 . 1 1 28 28 ASN HD22 H 1 7.502 0.001 . 1 . . . A 28 ASN HD22 . 25585 1 307 . 1 1 28 28 ASN CA C 13 52.967 0.000 . 1 . . . A 28 ASN CA . 25585 1 308 . 1 1 28 28 ASN CB C 13 38.579 0.000 . 1 . . . A 28 ASN CB . 25585 1 309 . 1 1 28 28 ASN N N 15 118.144 0.000 . 1 . . . A 28 ASN N . 25585 1 310 . 1 1 28 28 ASN ND2 N 15 112.145 0.005 . 1 . . . A 28 ASN ND2 . 25585 1 311 . 1 1 29 29 TYR H H 1 8.058 0.004 . 1 . . . A 29 TYR H . 25585 1 312 . 1 1 29 29 TYR HA H 1 4.520 0.004 . 1 . . . A 29 TYR HA . 25585 1 313 . 1 1 29 29 TYR HB2 H 1 2.782 0.003 . 2 . . . A 29 TYR HB2 . 25585 1 314 . 1 1 29 29 TYR HB3 H 1 2.990 0.003 . 2 . . . A 29 TYR HB3 . 25585 1 315 . 1 1 29 29 TYR HD1 H 1 7.040 0.004 . 3 . . . A 29 TYR HD1 . 25585 1 316 . 1 1 29 29 TYR HD2 H 1 7.040 0.004 . 3 . . . A 29 TYR HD2 . 25585 1 317 . 1 1 29 29 TYR HE1 H 1 6.765 0.003 . 3 . . . A 29 TYR HE1 . 25585 1 318 . 1 1 29 29 TYR HE2 H 1 6.765 0.003 . 3 . . . A 29 TYR HE2 . 25585 1 319 . 1 1 29 29 TYR CA C 13 57.544 0.000 . 1 . . . A 29 TYR CA . 25585 1 320 . 1 1 29 29 TYR CB C 13 39.011 0.004 . 1 . . . A 29 TYR CB . 25585 1 321 . 1 1 29 29 TYR CD1 C 13 133.274 0.000 . 3 . . . A 29 TYR CD1 . 25585 1 322 . 1 1 29 29 TYR CD2 C 13 133.274 0.000 . 3 . . . A 29 TYR CD2 . 25585 1 323 . 1 1 29 29 TYR CE1 C 13 117.983 0.000 . 3 . . . A 29 TYR CE1 . 25585 1 324 . 1 1 29 29 TYR CE2 C 13 117.983 0.000 . 3 . . . A 29 TYR CE2 . 25585 1 325 . 1 1 29 29 TYR N N 15 119.962 0.000 . 1 . . . A 29 TYR N . 25585 1 326 . 1 1 30 30 ASP H H 1 8.226 0.001 . 1 . . . A 30 ASP H . 25585 1 327 . 1 1 30 30 ASP HA H 1 4.679 0.001 . 1 . . . A 30 ASP HA . 25585 1 328 . 1 1 30 30 ASP HB2 H 1 2.783 0.002 . 2 . . . A 30 ASP HB2 . 25585 1 329 . 1 1 30 30 ASP HB3 H 1 2.659 0.003 . 2 . . . A 30 ASP HB3 . 25585 1 330 . 1 1 30 30 ASP CA C 13 52.827 0.000 . 1 . . . A 30 ASP CA . 25585 1 331 . 1 1 30 30 ASP CB C 13 38.567 0.002 . 1 . . . A 30 ASP CB . 25585 1 332 . 1 1 30 30 ASP N N 15 120.874 0.000 . 1 . . . A 30 ASP N . 25585 1 333 . 1 1 31 31 TYR H H 1 7.624 0.005 . 1 . . . A 31 TYR H . 25585 1 334 . 1 1 31 31 TYR HA H 1 4.423 0.006 . 1 . . . A 31 TYR HA . 25585 1 335 . 1 1 31 31 TYR HB2 H 1 2.923 0.003 . 2 . . . A 31 TYR HB2 . 25585 1 336 . 1 1 31 31 TYR HB3 H 1 3.070 0.002 . 2 . . . A 31 TYR HB3 . 25585 1 337 . 1 1 31 31 TYR HD1 H 1 7.077 0.004 . 3 . . . A 31 TYR HD1 . 25585 1 338 . 1 1 31 31 TYR HD2 H 1 7.077 0.004 . 3 . . . A 31 TYR HD2 . 25585 1 339 . 1 1 31 31 TYR HE1 H 1 6.805 0.002 . 3 . . . A 31 TYR HE1 . 25585 1 340 . 1 1 31 31 TYR HE2 H 1 6.805 0.002 . 3 . . . A 31 TYR HE2 . 25585 1 341 . 1 1 31 31 TYR CA C 13 58.331 0.000 . 1 . . . A 31 TYR CA . 25585 1 342 . 1 1 31 31 TYR CB C 13 38.919 0.005 . 1 . . . A 31 TYR CB . 25585 1 343 . 1 1 31 31 TYR CD1 C 13 133.265 0.000 . 3 . . . A 31 TYR CD1 . 25585 1 344 . 1 1 31 31 TYR CD2 C 13 133.265 0.000 . 3 . . . A 31 TYR CD2 . 25585 1 345 . 1 1 31 31 TYR CE1 C 13 117.922 0.000 . 3 . . . A 31 TYR CE1 . 25585 1 346 . 1 1 31 31 TYR CE2 C 13 117.922 0.000 . 3 . . . A 31 TYR CE2 . 25585 1 347 . 1 1 31 31 TYR N N 15 123.180 0.000 . 1 . . . A 31 TYR N . 25585 1 stop_ save_