data_51942 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51942 _Entry.Title ; 1H and 13C NMR assignments for panusin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-26 _Entry.Accession_date 2023-04-26 _Entry.Last_release_date 2023-04-26 _Entry.Original_release_date 2023-04-26 _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 _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 'M. Angeles' Jimenez . . . 0000-0001-6835-5850 51942 2 David Andreu . . . . 51942 3 Roberto Bello-Madruga . . . . 51942 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 51942 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 319 51942 '1H chemical shifts' 649 51942 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 . . 2023-06-29 . original BMRB . 51942 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51941 'C-terminal of panusin' 51942 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51942 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37376223 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The C-Terminus of Panusin, a Lobster b-Defensin, Is Crucial for Optimal Antimicrobial Activity and Serum Stability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Pharmaceutics _Citation.Journal_name_full Pharmaceutics _Citation.Journal_volume 15 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1999-4923 _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 1777 _Citation.Page_last 1777 _Citation.Year 2023 _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 Roberto Bello-Madruga . . . . 51942 1 2 Javier Valle . . . . 51942 1 3 'M. Angeles' Jimenez . . . . 51942 1 4 Marc Torrent . . . . 51942 1 5 Vivian Montero-Alejo . . . . 51942 1 6 David Andreu . . . . 51942 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta-defensine, antimicrobial activity, panusin' 51942 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51942 _Assembly.ID 1 _Assembly.Name PaD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4260.50 _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 PaD 1 $entity_1 . . yes native no no . . . 51942 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 51942 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 51942 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 51942 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Antimicrobial activity' 51942 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51942 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SYVGDCGSNGGSCVSSYCPY GNRLNYFCPLGRTCCRRSYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; X is the C-terminal amide group Sequence corresponds to panusin from lobster ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antimicrobial activity' 51942 1 stop_ 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 . SER . 51942 1 2 . TYR . 51942 1 3 . VAL . 51942 1 4 . GLY . 51942 1 5 . ASP . 51942 1 6 . CYS . 51942 1 7 . GLY . 51942 1 8 . SER . 51942 1 9 . ASN . 51942 1 10 . GLY . 51942 1 11 . GLY . 51942 1 12 . SER . 51942 1 13 . CYS . 51942 1 14 . VAL . 51942 1 15 . SER . 51942 1 16 . SER . 51942 1 17 . TYR . 51942 1 18 . CYS . 51942 1 19 . PRO . 51942 1 20 . TYR . 51942 1 21 . GLY . 51942 1 22 . ASN . 51942 1 23 . ARG . 51942 1 24 . LEU . 51942 1 25 . ASN . 51942 1 26 . TYR . 51942 1 27 . PHE . 51942 1 28 . CYS . 51942 1 29 . PRO . 51942 1 30 . LEU . 51942 1 31 . GLY . 51942 1 32 . ARG . 51942 1 33 . THR . 51942 1 34 . CYS . 51942 1 35 . CYS . 51942 1 36 . ARG . 51942 1 37 . ARG . 51942 1 38 . SER . 51942 1 39 . TYR . 51942 1 40 . NH2 . 51942 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 . SER 1 1 51942 1 . TYR 2 2 51942 1 . VAL 3 3 51942 1 . GLY 4 4 51942 1 . ASP 5 5 51942 1 . CYS 6 6 51942 1 . GLY 7 7 51942 1 . SER 8 8 51942 1 . ASN 9 9 51942 1 . GLY 10 10 51942 1 . GLY 11 11 51942 1 . SER 12 12 51942 1 . CYS 13 13 51942 1 . VAL 14 14 51942 1 . SER 15 15 51942 1 . SER 16 16 51942 1 . TYR 17 17 51942 1 . CYS 18 18 51942 1 . PRO 19 19 51942 1 . TYR 20 20 51942 1 . GLY 21 21 51942 1 . ASN 22 22 51942 1 . ARG 23 23 51942 1 . LEU 24 24 51942 1 . ASN 25 25 51942 1 . TYR 26 26 51942 1 . PHE 27 27 51942 1 . CYS 28 28 51942 1 . PRO 29 29 51942 1 . LEU 30 30 51942 1 . GLY 31 31 51942 1 . ARG 32 32 51942 1 . THR 33 33 51942 1 . CYS 34 34 51942 1 . CYS 35 35 51942 1 . ARG 36 36 51942 1 . ARG 37 37 51942 1 . SER 38 38 51942 1 . TYR 39 39 51942 1 . NH2 40 40 51942 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51942 _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 . 6737 organism . 'Panulirus argus' 'Caribbean spiny lobster' . . Eukaryota Metazoa Panulirus argus . . . . . . . . . . . . . 51942 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51942 _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' . . . . . . . . . . . . . . . . 51942 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 51942 _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 51942 NH2 N SMILES ACDLabs 10.04 51942 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51942 NH2 [NH2] SMILES CACTVS 3.341 51942 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51942 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51942 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51942 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 51942 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 . 51942 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51942 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51942 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 . 51942 NH2 2 . SING N HN2 N N 2 . 51942 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51942 _Sample.ID 1 _Sample.Name H20 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PaD 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51942 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51942 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 51942 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51942 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51942 _Sample.ID 2 _Sample.Name D2O _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 PaD 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51942 2 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 51942 2 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51942 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 51942 _Sample_condition_list.ID 1 _Sample_condition_list.Name 25H _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 5.5 . pH 51942 1 pressure 1 . atm 51942 1 temperature 298.17 . K 51942 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 51942 _Sample_condition_list.ID 2 _Sample_condition_list.Name 5H _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 5.5 . pH 51942 2 pressure 1 . atm 51942 2 temperature 278.17 . K 51942 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51942 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51942 1 processing . 51942 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51942 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51942 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51942 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AVNEO-600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51942 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 2 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 3 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 5 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 6 '2D 1H-13C HSQC aromatic' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 7 '1D 1H' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 8 '2D 1H-1H TOCSY' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 10 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 11 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 12 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 13 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 14 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 15 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 1 16 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51942 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 51942 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref1 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51942 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51942 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 51942 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Chemical-shifts_H2O_25C _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 3 '2D 1H-1H TOCSY' . . . 51942 1 4 '2D 1H-1H NOESY' . . . 51942 1 5 '2D 1H-13C HSQC aliphatic' . . . 51942 1 6 '2D 1H-13C HSQC aromatic' . . . 51942 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51942 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 SER HA H 1 4.086 0.004 . 1 . . . . . 1 SER HA . 51942 1 2 . 1 . 1 1 1 SER HB2 H 1 3.906 0.006 . 2 . . . . . 1 SER HB2 . 51942 1 3 . 1 . 1 1 1 SER HB3 H 1 3.964 0.003 . 2 . . . . . 1 SER HB3 . 51942 1 4 . 1 . 1 1 1 SER CA C 13 57.349 0.000 . 1 . . . . . 1 SER CA . 51942 1 5 . 1 . 1 1 1 SER CB C 13 63.079 0.025 . 1 . . . . . 1 SER CB . 51942 1 6 . 1 . 1 2 2 TYR H H 1 8.664 0.001 . 1 . . . . . 2 TYR H . 51942 1 7 . 1 . 1 2 2 TYR HA H 1 4.725 0.002 . 1 . . . . . 2 TYR HA . 51942 1 8 . 1 . 1 2 2 TYR HB2 H 1 2.982 0.002 . 2 . . . . . 2 TYR HB2 . 51942 1 9 . 1 . 1 2 2 TYR HB3 H 1 2.982 0.002 . 2 . . . . . 2 TYR HB3 . 51942 1 10 . 1 . 1 2 2 TYR HD1 H 1 7.112 0.002 . 1 . . . . . 2 TYR HD1 . 51942 1 11 . 1 . 1 2 2 TYR HD2 H 1 7.112 0.002 . 1 . . . . . 2 TYR HD2 . 51942 1 12 . 1 . 1 2 2 TYR HE1 H 1 6.802 0.002 . 1 . . . . . 2 TYR HE1 . 51942 1 13 . 1 . 1 2 2 TYR HE2 H 1 6.802 0.002 . 1 . . . . . 2 TYR HE2 . 51942 1 14 . 1 . 1 2 2 TYR CA C 13 57.782 0.000 . 1 . . . . . 2 TYR CA . 51942 1 15 . 1 . 1 2 2 TYR CB C 13 38.987 0.000 . 1 . . . . . 2 TYR CB . 51942 1 16 . 1 . 1 2 2 TYR CD1 C 13 133.214 0.000 . 1 . . . . . 2 TYR CD1 . 51942 1 17 . 1 . 1 2 2 TYR CD2 C 13 133.214 0.000 . 1 . . . . . 2 TYR CD2 . 51942 1 18 . 1 . 1 2 2 TYR CE1 C 13 118.316 0.000 . 1 . . . . . 2 TYR CE1 . 51942 1 19 . 1 . 1 2 2 TYR CE2 C 13 118.316 0.000 . 1 . . . . . 2 TYR CE2 . 51942 1 20 . 1 . 1 3 3 VAL H H 1 8.206 0.003 . 1 . . . . . 3 VAL H . 51942 1 21 . 1 . 1 3 3 VAL HA H 1 4.122 0.005 . 1 . . . . . 3 VAL HA . 51942 1 22 . 1 . 1 3 3 VAL HB H 1 2.075 0.005 . 1 . . . . . 3 VAL HB . 51942 1 23 . 1 . 1 3 3 VAL HG11 H 1 0.926 0.002 . 2 . . . . . 3 VAL QG1 . 51942 1 24 . 1 . 1 3 3 VAL HG12 H 1 0.926 0.002 . 2 . . . . . 3 VAL QG1 . 51942 1 25 . 1 . 1 3 3 VAL HG13 H 1 0.926 0.002 . 2 . . . . . 3 VAL QG1 . 51942 1 26 . 1 . 1 3 3 VAL HG21 H 1 0.939 0.003 . 2 . . . . . 3 VAL QG2 . 51942 1 27 . 1 . 1 3 3 VAL HG22 H 1 0.939 0.003 . 2 . . . . . 3 VAL QG2 . 51942 1 28 . 1 . 1 3 3 VAL HG23 H 1 0.939 0.003 . 2 . . . . . 3 VAL QG2 . 51942 1 29 . 1 . 1 3 3 VAL CA C 13 62.619 0.000 . 1 . . . . . 3 VAL CA . 51942 1 30 . 1 . 1 3 3 VAL CB C 13 32.947 0.000 . 1 . . . . . 3 VAL CB . 51942 1 31 . 1 . 1 3 3 VAL CG1 C 13 20.352 0.000 . 1 . . . . . 3 VAL CG1 . 51942 1 32 . 1 . 1 3 3 VAL CG2 C 13 21.153 0.000 . 1 . . . . . 3 VAL CG2 . 51942 1 33 . 1 . 1 4 4 GLY H H 1 7.839 0.001 . 1 . . . . . 4 GLY H . 51942 1 34 . 1 . 1 4 4 GLY HA2 H 1 3.942 0.004 . 2 . . . . . 4 GLY HA2 . 51942 1 35 . 1 . 1 4 4 GLY HA3 H 1 4.035 0.001 . 2 . . . . . 4 GLY HA3 . 51942 1 36 . 1 . 1 4 4 GLY CA C 13 44.800 0.000 . 1 . . . . . 4 GLY CA . 51942 1 37 . 1 . 1 5 5 ASP H H 1 8.247 0.003 . 1 . . . . . 5 ASP H . 51942 1 38 . 1 . 1 5 5 ASP HA H 1 4.669 0.003 . 1 . . . . . 5 ASP HA . 51942 1 39 . 1 . 1 5 5 ASP HB2 H 1 2.694 0.002 . 2 . . . . . 5 ASP HB2 . 51942 1 40 . 1 . 1 5 5 ASP HB3 H 1 2.884 0.002 . 2 . . . . . 5 ASP HB3 . 51942 1 41 . 1 . 1 5 5 ASP CA C 13 54.366 0.000 . 1 . . . . . 5 ASP CA . 51942 1 42 . 1 . 1 5 5 ASP CB C 13 42.155 0.020 . 1 . . . . . 5 ASP CB . 51942 1 43 . 1 . 1 6 6 CYS H H 1 8.643 0.001 . 1 . . . . . 6 CYS H . 51942 1 44 . 1 . 1 6 6 CYS HA H 1 3.865 0.002 . 1 . . . . . 6 CYS HA . 51942 1 45 . 1 . 1 6 6 CYS HB2 H 1 2.838 0.004 . 2 . . . . . 6 CYS HB2 . 51942 1 46 . 1 . 1 6 6 CYS HB3 H 1 2.930 0.002 . 2 . . . . . 6 CYS HB3 . 51942 1 47 . 1 . 1 6 6 CYS CA C 13 60.096 0.000 . 1 . . . . . 6 CYS CA . 51942 1 48 . 1 . 1 6 6 CYS CB C 13 39.892 0.007 . 1 . . . . . 6 CYS CB . 51942 1 49 . 1 . 1 7 7 GLY H H 1 8.602 0.004 . 1 . . . . . 7 GLY H . 51942 1 50 . 1 . 1 7 7 GLY HA2 H 1 3.794 0.002 . 2 . . . . . 7 GLY HA2 . 51942 1 51 . 1 . 1 7 7 GLY HA3 H 1 4.323 0.003 . 2 . . . . . 7 GLY HA3 . 51942 1 52 . 1 . 1 7 7 GLY CA C 13 46.519 0.002 . 1 . . . . . 7 GLY CA . 51942 1 53 . 1 . 1 8 8 SER H H 1 8.045 0.001 . 1 . . . . . 8 SER H . 51942 1 54 . 1 . 1 8 8 SER HA H 1 4.429 0.001 . 1 . . . . . 8 SER HA . 51942 1 55 . 1 . 1 8 8 SER HB2 H 1 3.847 0.002 . 2 . . . . . 8 SER HB2 . 51942 1 56 . 1 . 1 8 8 SER HB3 H 1 3.893 0.003 . 2 . . . . . 8 SER HB3 . 51942 1 57 . 1 . 1 8 8 SER CA C 13 60.128 0.000 . 1 . . . . . 8 SER CA . 51942 1 58 . 1 . 1 8 8 SER CB C 13 62.940 0.013 . 1 . . . . . 8 SER CB . 51942 1 59 . 1 . 1 9 9 ASN H H 1 7.267 0.001 . 1 . . . . . 9 ASN H . 51942 1 60 . 1 . 1 9 9 ASN HA H 1 4.721 0.003 . 1 . . . . . 9 ASN HA . 51942 1 61 . 1 . 1 9 9 ASN HB2 H 1 1.538 0.001 . 2 . . . . . 9 ASN HB2 . 51942 1 62 . 1 . 1 9 9 ASN HB3 H 1 2.405 0.001 . 2 . . . . . 9 ASN HB3 . 51942 1 63 . 1 . 1 9 9 ASN HD21 H 1 6.810 0.000 . 2 . . . . . 9 ASN HD21 . 51942 1 64 . 1 . 1 9 9 ASN HD22 H 1 7.111 0.002 . 2 . . . . . 9 ASN HD22 . 51942 1 65 . 1 . 1 9 9 ASN CA C 13 53.386 0.000 . 1 . . . . . 9 ASN CA . 51942 1 66 . 1 . 1 9 9 ASN CB C 13 40.129 0.000 . 1 . . . . . 9 ASN CB . 51942 1 67 . 1 . 1 10 10 GLY H H 1 7.756 0.001 . 1 . . . . . 10 GLY H . 51942 1 68 . 1 . 1 10 10 GLY HA2 H 1 3.740 0.001 . 2 . . . . . 10 GLY HA2 . 51942 1 69 . 1 . 1 10 10 GLY HA3 H 1 4.156 0.005 . 2 . . . . . 10 GLY HA3 . 51942 1 70 . 1 . 1 10 10 GLY CA C 13 46.124 0.016 . 1 . . . . . 10 GLY CA . 51942 1 71 . 1 . 1 11 11 GLY H H 1 7.887 0.002 . 1 . . . . . 11 GLY H . 51942 1 72 . 1 . 1 11 11 GLY HA2 H 1 3.320 0.001 . 2 . . . . . 11 GLY HA2 . 51942 1 73 . 1 . 1 11 11 GLY HA3 H 1 4.827 0.004 . 2 . . . . . 11 GLY HA3 . 51942 1 74 . 1 . 1 11 11 GLY CA C 13 44.189 0.000 . 1 . . . . . 11 GLY CA . 51942 1 75 . 1 . 1 12 12 SER H H 1 8.580 0.002 . 1 . . . . . 12 SER H . 51942 1 76 . 1 . 1 12 12 SER HA H 1 4.553 0.001 . 1 . . . . . 12 SER HA . 51942 1 77 . 1 . 1 12 12 SER HB2 H 1 3.601 0.004 . 2 . . . . . 12 SER HB2 . 51942 1 78 . 1 . 1 12 12 SER HB3 H 1 3.684 0.001 . 2 . . . . . 12 SER HB3 . 51942 1 79 . 1 . 1 12 12 SER CA C 13 57.285 0.000 . 1 . . . . . 12 SER CA . 51942 1 80 . 1 . 1 12 12 SER CB C 13 65.994 0.002 . 1 . . . . . 12 SER CB . 51942 1 81 . 1 . 1 13 13 CYS H H 1 8.952 0.001 . 1 . . . . . 13 CYS H . 51942 1 82 . 1 . 1 13 13 CYS HA H 1 5.223 0.003 . 1 . . . . . 13 CYS HA . 51942 1 83 . 1 . 1 13 13 CYS HB2 H 1 2.599 0.002 . 2 . . . . . 13 CYS HB2 . 51942 1 84 . 1 . 1 13 13 CYS HB3 H 1 3.017 0.002 . 2 . . . . . 13 CYS HB3 . 51942 1 85 . 1 . 1 13 13 CYS CA C 13 54.309 0.000 . 1 . . . . . 13 CYS CA . 51942 1 86 . 1 . 1 13 13 CYS CB C 13 38.933 0.022 . 1 . . . . . 13 CYS CB . 51942 1 87 . 1 . 1 14 14 VAL H H 1 9.206 0.002 . 1 . . . . . 14 VAL H . 51942 1 88 . 1 . 1 14 14 VAL HA H 1 4.894 0.002 . 1 . . . . . 14 VAL HA . 51942 1 89 . 1 . 1 14 14 VAL HB H 1 2.369 0.001 . 1 . . . . . 14 VAL HB . 51942 1 90 . 1 . 1 14 14 VAL HG11 H 1 0.909 0.003 . 2 . . . . . 14 VAL QG1 . 51942 1 91 . 1 . 1 14 14 VAL HG12 H 1 0.909 0.003 . 2 . . . . . 14 VAL QG1 . 51942 1 92 . 1 . 1 14 14 VAL HG13 H 1 0.909 0.003 . 2 . . . . . 14 VAL QG1 . 51942 1 93 . 1 . 1 14 14 VAL HG21 H 1 0.965 0.003 . 2 . . . . . 14 VAL QG2 . 51942 1 94 . 1 . 1 14 14 VAL HG22 H 1 0.965 0.003 . 2 . . . . . 14 VAL QG2 . 51942 1 95 . 1 . 1 14 14 VAL HG23 H 1 0.965 0.003 . 2 . . . . . 14 VAL QG2 . 51942 1 96 . 1 . 1 14 14 VAL CA C 13 59.713 0.000 . 1 . . . . . 14 VAL CA . 51942 1 97 . 1 . 1 14 14 VAL CB C 13 35.351 0.000 . 1 . . . . . 14 VAL CB . 51942 1 98 . 1 . 1 14 14 VAL CG1 C 13 21.536 0.000 . 1 . . . . . 14 VAL CG1 . 51942 1 99 . 1 . 1 14 14 VAL CG2 C 13 18.032 0.000 . 1 . . . . . 14 VAL CG2 . 51942 1 100 . 1 . 1 15 15 SER H H 1 9.111 0.002 . 1 . . . . . 15 SER H . 51942 1 101 . 1 . 1 15 15 SER HA H 1 4.820 0.001 . 1 . . . . . 15 SER HA . 51942 1 102 . 1 . 1 15 15 SER HB2 H 1 3.767 0.001 . 2 . . . . . 15 SER HB2 . 51942 1 103 . 1 . 1 15 15 SER HB3 H 1 4.023 0.001 . 2 . . . . . 15 SER HB3 . 51942 1 104 . 1 . 1 15 15 SER CA C 13 57.996 0.000 . 1 . . . . . 15 SER CA . 51942 1 105 . 1 . 1 15 15 SER CB C 13 64.122 0.008 . 1 . . . . . 15 SER CB . 51942 1 106 . 1 . 1 16 16 SER H H 1 7.284 0.001 . 1 . . . . . 16 SER H . 51942 1 107 . 1 . 1 16 16 SER HA H 1 4.512 0.003 . 1 . . . . . 16 SER HA . 51942 1 108 . 1 . 1 16 16 SER HB2 H 1 3.895 0.002 . 2 . . . . . 16 SER HB2 . 51942 1 109 . 1 . 1 16 16 SER HB3 H 1 4.103 0.002 . 2 . . . . . 16 SER HB3 . 51942 1 110 . 1 . 1 16 16 SER CA C 13 56.637 0.000 . 1 . . . . . 16 SER CA . 51942 1 111 . 1 . 1 16 16 SER CB C 13 64.406 0.002 . 1 . . . . . 16 SER CB . 51942 1 112 . 1 . 1 17 17 TYR H H 1 8.430 0.000 . 1 . . . . . 17 TYR H . 51942 1 113 . 1 . 1 17 17 TYR HA H 1 4.217 0.002 . 1 . . . . . 17 TYR HA . 51942 1 114 . 1 . 1 17 17 TYR HB2 H 1 2.744 0.001 . 2 . . . . . 17 TYR HB2 . 51942 1 115 . 1 . 1 17 17 TYR HB3 H 1 3.124 0.001 . 2 . . . . . 17 TYR HB3 . 51942 1 116 . 1 . 1 17 17 TYR HD1 H 1 7.049 0.002 . 1 . . . . . 17 TYR HD1 . 51942 1 117 . 1 . 1 17 17 TYR HD2 H 1 7.049 0.002 . 1 . . . . . 17 TYR HD2 . 51942 1 118 . 1 . 1 17 17 TYR HE1 H 1 6.740 0.001 . 1 . . . . . 17 TYR HE1 . 51942 1 119 . 1 . 1 17 17 TYR HE2 H 1 6.740 0.001 . 1 . . . . . 17 TYR HE2 . 51942 1 120 . 1 . 1 17 17 TYR CA C 13 59.468 0.000 . 1 . . . . . 17 TYR CA . 51942 1 121 . 1 . 1 17 17 TYR CB C 13 38.468 0.001 . 1 . . . . . 17 TYR CB . 51942 1 122 . 1 . 1 17 17 TYR CD1 C 13 133.208 0.000 . 1 . . . . . 17 TYR CD1 . 51942 1 123 . 1 . 1 17 17 TYR CD2 C 13 133.208 0.000 . 1 . . . . . 17 TYR CD2 . 51942 1 124 . 1 . 1 17 17 TYR CE1 C 13 118.006 0.000 . 1 . . . . . 17 TYR CE1 . 51942 1 125 . 1 . 1 17 17 TYR CE2 C 13 118.006 0.000 . 1 . . . . . 17 TYR CE2 . 51942 1 126 . 1 . 1 18 18 CYS H H 1 8.233 0.001 . 1 . . . . . 18 CYS H . 51942 1 127 . 1 . 1 18 18 CYS HA H 1 4.947 0.003 . 1 . . . . . 18 CYS HA . 51942 1 128 . 1 . 1 18 18 CYS HB2 H 1 2.326 0.001 . 2 . . . . . 18 CYS HB2 . 51942 1 129 . 1 . 1 18 18 CYS HB3 H 1 2.880 0.001 . 2 . . . . . 18 CYS HB3 . 51942 1 130 . 1 . 1 18 18 CYS CA C 13 51.846 0.000 . 1 . . . . . 18 CYS CA . 51942 1 131 . 1 . 1 18 18 CYS CB C 13 42.355 0.011 . 1 . . . . . 18 CYS CB . 51942 1 132 . 1 . 1 19 19 PRO HA H 1 4.144 0.001 . 1 . . . . . 19 PRO HA . 51942 1 133 . 1 . 1 19 19 PRO HB2 H 1 1.855 0.002 . 2 . . . . . 19 PRO HB2 . 51942 1 134 . 1 . 1 19 19 PRO HB3 H 1 2.450 0.005 . 2 . . . . . 19 PRO HB3 . 51942 1 135 . 1 . 1 19 19 PRO HG2 H 1 1.975 0.004 . 2 . . . . . 19 PRO HG2 . 51942 1 136 . 1 . 1 19 19 PRO HG3 H 1 2.046 0.002 . 2 . . . . . 19 PRO HG3 . 51942 1 137 . 1 . 1 19 19 PRO HD2 H 1 3.451 0.000 . 2 . . . . . 19 PRO HD2 . 51942 1 138 . 1 . 1 19 19 PRO HD3 H 1 3.658 0.002 . 2 . . . . . 19 PRO HD3 . 51942 1 139 . 1 . 1 19 19 PRO CA C 13 63.013 0.000 . 1 . . . . . 19 PRO CA . 51942 1 140 . 1 . 1 19 19 PRO CB C 13 32.326 0.003 . 1 . . . . . 19 PRO CB . 51942 1 141 . 1 . 1 19 19 PRO CG C 13 27.596 0.001 . 1 . . . . . 19 PRO CG . 51942 1 142 . 1 . 1 19 19 PRO CD C 13 51.379 0.002 . 1 . . . . . 19 PRO CD . 51942 1 143 . 1 . 1 20 20 TYR H H 1 8.445 0.001 . 1 . . . . . 20 TYR H . 51942 1 144 . 1 . 1 20 20 TYR HA H 1 3.759 0.003 . 1 . . . . . 20 TYR HA . 51942 1 145 . 1 . 1 20 20 TYR HB2 H 1 2.983 0.003 . 2 . . . . . 20 TYR HB2 . 51942 1 146 . 1 . 1 20 20 TYR HB3 H 1 3.055 0.003 . 2 . . . . . 20 TYR HB3 . 51942 1 147 . 1 . 1 20 20 TYR HD1 H 1 7.132 0.001 . 1 . . . . . 20 TYR HD1 . 51942 1 148 . 1 . 1 20 20 TYR HD2 H 1 7.132 0.001 . 1 . . . . . 20 TYR HD2 . 51942 1 149 . 1 . 1 20 20 TYR HE1 H 1 6.878 0.002 . 1 . . . . . 20 TYR HE1 . 51942 1 150 . 1 . 1 20 20 TYR HE2 H 1 6.878 0.002 . 1 . . . . . 20 TYR HE2 . 51942 1 151 . 1 . 1 20 20 TYR CA C 13 62.596 0.000 . 1 . . . . . 20 TYR CA . 51942 1 152 . 1 . 1 20 20 TYR CB C 13 38.472 0.005 . 1 . . . . . 20 TYR CB . 51942 1 153 . 1 . 1 20 20 TYR CD1 C 13 132.826 0.000 . 1 . . . . . 20 TYR CD1 . 51942 1 154 . 1 . 1 20 20 TYR CD2 C 13 132.826 0.000 . 1 . . . . . 20 TYR CD2 . 51942 1 155 . 1 . 1 20 20 TYR CE1 C 13 118.588 0.000 . 1 . . . . . 20 TYR CE1 . 51942 1 156 . 1 . 1 20 20 TYR CE2 C 13 118.588 0.000 . 1 . . . . . 20 TYR CE2 . 51942 1 157 . 1 . 1 21 21 GLY H H 1 8.915 0.001 . 1 . . . . . 21 GLY H . 51942 1 158 . 1 . 1 21 21 GLY HA2 H 1 3.884 0.002 . 2 . . . . . 21 GLY HA2 . 51942 1 159 . 1 . 1 21 21 GLY HA3 H 1 3.884 0.002 . 2 . . . . . 21 GLY HA3 . 51942 1 160 . 1 . 1 21 21 GLY CA C 13 45.926 0.000 . 1 . . . . . 21 GLY CA . 51942 1 161 . 1 . 1 22 22 ASN H H 1 8.145 0.002 . 1 . . . . . 22 ASN H . 51942 1 162 . 1 . 1 22 22 ASN HA H 1 4.860 0.004 . 1 . . . . . 22 ASN HA . 51942 1 163 . 1 . 1 22 22 ASN HB2 H 1 2.594 0.003 . 2 . . . . . 22 ASN HB2 . 51942 1 164 . 1 . 1 22 22 ASN HB3 H 1 3.137 0.003 . 2 . . . . . 22 ASN HB3 . 51942 1 165 . 1 . 1 22 22 ASN HD21 H 1 6.917 0.000 . 2 . . . . . 22 ASN HD21 . 51942 1 166 . 1 . 1 22 22 ASN HD22 H 1 6.998 0.001 . 2 . . . . . 22 ASN HD22 . 51942 1 167 . 1 . 1 22 22 ASN CA C 13 52.189 0.000 . 1 . . . . . 22 ASN CA . 51942 1 168 . 1 . 1 22 22 ASN CB C 13 39.714 0.004 . 1 . . . . . 22 ASN CB . 51942 1 169 . 1 . 1 23 23 ARG H H 1 7.276 0.001 . 1 . . . . . 23 ARG H . 51942 1 170 . 1 . 1 23 23 ARG HA H 1 4.624 0.003 . 1 . . . . . 23 ARG HA . 51942 1 171 . 1 . 1 23 23 ARG HB2 H 1 1.679 0.003 . 2 . . . . . 23 ARG HB2 . 51942 1 172 . 1 . 1 23 23 ARG HB3 H 1 1.806 0.004 . 2 . . . . . 23 ARG HB3 . 51942 1 173 . 1 . 1 23 23 ARG HG2 H 1 1.265 0.003 . 2 . . . . . 23 ARG HG2 . 51942 1 174 . 1 . 1 23 23 ARG HG3 H 1 1.681 0.001 . 2 . . . . . 23 ARG HG3 . 51942 1 175 . 1 . 1 23 23 ARG HD2 H 1 2.936 0.001 . 2 . . . . . 23 ARG HD2 . 51942 1 176 . 1 . 1 23 23 ARG HD3 H 1 3.130 0.004 . 2 . . . . . 23 ARG HD3 . 51942 1 177 . 1 . 1 23 23 ARG HE H 1 6.667 0.002 . 1 . . . . . 23 ARG HE . 51942 1 178 . 1 . 1 23 23 ARG CA C 13 57.289 0.000 . 1 . . . . . 23 ARG CA . 51942 1 179 . 1 . 1 23 23 ARG CB C 13 30.624 0.001 . 1 . . . . . 23 ARG CB . 51942 1 180 . 1 . 1 23 23 ARG CG C 13 28.297 0.003 . 1 . . . . . 23 ARG CG . 51942 1 181 . 1 . 1 23 23 ARG CD C 13 43.825 0.028 . 1 . . . . . 23 ARG CD . 51942 1 182 . 1 . 1 24 24 LEU H H 1 8.457 0.002 . 1 . . . . . 24 LEU H . 51942 1 183 . 1 . 1 24 24 LEU HA H 1 4.653 0.002 . 1 . . . . . 24 LEU HA . 51942 1 184 . 1 . 1 24 24 LEU HB2 H 1 1.494 0.006 . 2 . . . . . 24 LEU HB2 . 51942 1 185 . 1 . 1 24 24 LEU HB3 H 1 1.569 0.003 . 2 . . . . . 24 LEU HB3 . 51942 1 186 . 1 . 1 24 24 LEU HG H 1 1.561 0.002 . 1 . . . . . 24 LEU HG . 51942 1 187 . 1 . 1 24 24 LEU HD11 H 1 0.795 0.001 . 2 . . . . . 24 LEU QD1 . 51942 1 188 . 1 . 1 24 24 LEU HD12 H 1 0.795 0.001 . 2 . . . . . 24 LEU QD1 . 51942 1 189 . 1 . 1 24 24 LEU HD13 H 1 0.795 0.001 . 2 . . . . . 24 LEU QD1 . 51942 1 190 . 1 . 1 24 24 LEU HD21 H 1 0.884 0.003 . 2 . . . . . 24 LEU QD2 . 51942 1 191 . 1 . 1 24 24 LEU HD22 H 1 0.884 0.003 . 2 . . . . . 24 LEU QD2 . 51942 1 192 . 1 . 1 24 24 LEU HD23 H 1 0.884 0.003 . 2 . . . . . 24 LEU QD2 . 51942 1 193 . 1 . 1 24 24 LEU CA C 13 52.662 0.000 . 1 . . . . . 24 LEU CA . 51942 1 194 . 1 . 1 24 24 LEU CB C 13 45.490 0.004 . 1 . . . . . 24 LEU CB . 51942 1 195 . 1 . 1 24 24 LEU CG C 13 26.983 0.000 . 1 . . . . . 24 LEU CG . 51942 1 196 . 1 . 1 24 24 LEU CD1 C 13 25.470 0.000 . 1 . . . . . 24 LEU CD1 . 51942 1 197 . 1 . 1 24 24 LEU CD2 C 13 22.893 0.000 . 1 . . . . . 24 LEU CD2 . 51942 1 198 . 1 . 1 25 25 ASN H H 1 8.690 0.001 . 1 . . . . . 25 ASN H . 51942 1 199 . 1 . 1 25 25 ASN HA H 1 4.665 0.002 . 1 . . . . . 25 ASN HA . 51942 1 200 . 1 . 1 25 25 ASN HB2 H 1 2.338 0.002 . 2 . . . . . 25 ASN HB2 . 51942 1 201 . 1 . 1 25 25 ASN HB3 H 1 2.534 0.002 . 2 . . . . . 25 ASN HB3 . 51942 1 202 . 1 . 1 25 25 ASN HD21 H 1 6.744 0.000 . 2 . . . . . 25 ASN HD21 . 51942 1 203 . 1 . 1 25 25 ASN HD22 H 1 7.310 0.001 . 2 . . . . . 25 ASN HD22 . 51942 1 204 . 1 . 1 25 25 ASN CA C 13 52.240 0.000 . 1 . . . . . 25 ASN CA . 51942 1 205 . 1 . 1 25 25 ASN CB C 13 36.781 0.001 . 1 . . . . . 25 ASN CB . 51942 1 206 . 1 . 1 26 26 TYR H H 1 7.196 0.002 . 1 . . . . . 26 TYR H . 51942 1 207 . 1 . 1 26 26 TYR HA H 1 4.687 0.001 . 1 . . . . . 26 TYR HA . 51942 1 208 . 1 . 1 26 26 TYR HB2 H 1 2.529 0.001 . 2 . . . . . 26 TYR HB2 . 51942 1 209 . 1 . 1 26 26 TYR HB3 H 1 3.067 0.001 . 2 . . . . . 26 TYR HB3 . 51942 1 210 . 1 . 1 26 26 TYR HD1 H 1 6.948 0.002 . 1 . . . . . 26 TYR HD1 . 51942 1 211 . 1 . 1 26 26 TYR HD2 H 1 6.948 0.002 . 1 . . . . . 26 TYR HD2 . 51942 1 212 . 1 . 1 26 26 TYR HE1 H 1 6.691 0.000 . 1 . . . . . 26 TYR HE1 . 51942 1 213 . 1 . 1 26 26 TYR HE2 H 1 6.691 0.000 . 1 . . . . . 26 TYR HE2 . 51942 1 214 . 1 . 1 26 26 TYR CA C 13 56.649 0.000 . 1 . . . . . 26 TYR CA . 51942 1 215 . 1 . 1 26 26 TYR CB C 13 42.239 0.004 . 1 . . . . . 26 TYR CB . 51942 1 216 . 1 . 1 26 26 TYR CD1 C 13 133.052 0.000 . 1 . . . . . 26 TYR CD1 . 51942 1 217 . 1 . 1 26 26 TYR CD2 C 13 133.052 0.000 . 1 . . . . . 26 TYR CD2 . 51942 1 218 . 1 . 1 26 26 TYR CE1 C 13 118.167 0.000 . 1 . . . . . 26 TYR CE1 . 51942 1 219 . 1 . 1 26 26 TYR CE2 C 13 118.167 0.000 . 1 . . . . . 26 TYR CE2 . 51942 1 220 . 1 . 1 27 27 PHE H H 1 8.787 0.001 . 1 . . . . . 27 PHE H . 51942 1 221 . 1 . 1 27 27 PHE HA H 1 4.381 0.001 . 1 . . . . . 27 PHE HA . 51942 1 222 . 1 . 1 27 27 PHE HB2 H 1 2.898 0.003 . 2 . . . . . 27 PHE HB2 . 51942 1 223 . 1 . 1 27 27 PHE HB3 H 1 3.233 0.002 . 2 . . . . . 27 PHE HB3 . 51942 1 224 . 1 . 1 27 27 PHE HD1 H 1 7.212 0.002 . 1 . . . . . 27 PHE HD1 . 51942 1 225 . 1 . 1 27 27 PHE HD2 H 1 7.212 0.002 . 1 . . . . . 27 PHE HD2 . 51942 1 226 . 1 . 1 27 27 PHE HE1 H 1 7.317 0.001 . 1 . . . . . 27 PHE HE1 . 51942 1 227 . 1 . 1 27 27 PHE HE2 H 1 7.317 0.001 . 1 . . . . . 27 PHE HE2 . 51942 1 228 . 1 . 1 27 27 PHE HZ H 1 7.289 0.000 . 1 . . . . . 27 PHE HZ . 51942 1 229 . 1 . 1 27 27 PHE CA C 13 60.231 0.000 . 1 . . . . . 27 PHE CA . 51942 1 230 . 1 . 1 27 27 PHE CB C 13 40.297 0.004 . 1 . . . . . 27 PHE CB . 51942 1 231 . 1 . 1 27 27 PHE CD1 C 13 131.834 0.000 . 1 . . . . . 27 PHE CD1 . 51942 1 232 . 1 . 1 27 27 PHE CD2 C 13 131.834 0.000 . 1 . . . . . 27 PHE CD2 . 51942 1 233 . 1 . 1 27 27 PHE CE1 C 13 131.468 0.000 . 1 . . . . . 27 PHE CE1 . 51942 1 234 . 1 . 1 27 27 PHE CE2 C 13 131.468 0.000 . 1 . . . . . 27 PHE CE2 . 51942 1 235 . 1 . 1 27 27 PHE CZ C 13 129.842 0.000 . 1 . . . . . 27 PHE CZ . 51942 1 236 . 1 . 1 28 28 CYS H H 1 7.663 0.002 . 1 . . . . . 28 CYS H . 51942 1 237 . 1 . 1 28 28 CYS HA H 1 4.712 0.001 . 1 . . . . . 28 CYS HA . 51942 1 238 . 1 . 1 28 28 CYS HB2 H 1 2.443 0.001 . 2 . . . . . 28 CYS HB2 . 51942 1 239 . 1 . 1 28 28 CYS HB3 H 1 2.548 0.003 . 2 . . . . . 28 CYS HB3 . 51942 1 240 . 1 . 1 28 28 CYS CA C 13 53.314 0.000 . 1 . . . . . 28 CYS CA . 51942 1 241 . 1 . 1 28 28 CYS CB C 13 43.763 0.003 . 1 . . . . . 28 CYS CB . 51942 1 242 . 1 . 1 29 29 PRO HA H 1 4.311 0.001 . 1 . . . . . 29 PRO HA . 51942 1 243 . 1 . 1 29 29 PRO HB2 H 1 1.859 0.002 . 2 . . . . . 29 PRO HB2 . 51942 1 244 . 1 . 1 29 29 PRO HB3 H 1 2.433 0.003 . 2 . . . . . 29 PRO HB3 . 51942 1 245 . 1 . 1 29 29 PRO HG2 H 1 1.926 0.002 . 2 . . . . . 29 PRO HG2 . 51942 1 246 . 1 . 1 29 29 PRO HG3 H 1 2.095 0.003 . 2 . . . . . 29 PRO HG3 . 51942 1 247 . 1 . 1 29 29 PRO HD2 H 1 3.452 0.000 . 2 . . . . . 29 PRO HD2 . 51942 1 248 . 1 . 1 29 29 PRO HD3 H 1 3.705 0.003 . 2 . . . . . 29 PRO HD3 . 51942 1 249 . 1 . 1 29 29 PRO CA C 13 62.362 0.000 . 1 . . . . . 29 PRO CA . 51942 1 250 . 1 . 1 29 29 PRO CB C 13 32.895 0.004 . 1 . . . . . 29 PRO CB . 51942 1 251 . 1 . 1 29 29 PRO CG C 13 27.332 0.001 . 1 . . . . . 29 PRO CG . 51942 1 252 . 1 . 1 29 29 PRO CD C 13 50.669 0.001 . 1 . . . . . 29 PRO CD . 51942 1 253 . 1 . 1 30 30 LEU H H 1 8.434 0.001 . 1 . . . . . 30 LEU H . 51942 1 254 . 1 . 1 30 30 LEU HA H 1 4.020 0.001 . 1 . . . . . 30 LEU HA . 51942 1 255 . 1 . 1 30 30 LEU HB2 H 1 1.606 0.000 . 2 . . . . . 30 LEU HB2 . 51942 1 256 . 1 . 1 30 30 LEU HB3 H 1 1.662 0.002 . 2 . . . . . 30 LEU HB3 . 51942 1 257 . 1 . 1 30 30 LEU HG H 1 1.600 0.006 . 1 . . . . . 30 LEU HG . 51942 1 258 . 1 . 1 30 30 LEU HD11 H 1 0.932 0.004 . 2 . . . . . 30 LEU QD1 . 51942 1 259 . 1 . 1 30 30 LEU HD12 H 1 0.932 0.004 . 2 . . . . . 30 LEU QD1 . 51942 1 260 . 1 . 1 30 30 LEU HD13 H 1 0.932 0.004 . 2 . . . . . 30 LEU QD1 . 51942 1 261 . 1 . 1 30 30 LEU HD21 H 1 0.944 0.003 . 2 . . . . . 30 LEU QD2 . 51942 1 262 . 1 . 1 30 30 LEU HD22 H 1 0.944 0.003 . 2 . . . . . 30 LEU QD2 . 51942 1 263 . 1 . 1 30 30 LEU HD23 H 1 0.944 0.003 . 2 . . . . . 30 LEU QD2 . 51942 1 264 . 1 . 1 30 30 LEU CA C 13 56.360 0.000 . 1 . . . . . 30 LEU CA . 51942 1 265 . 1 . 1 30 30 LEU CB C 13 40.905 0.000 . 1 . . . . . 30 LEU CB . 51942 1 266 . 1 . 1 30 30 LEU CG C 13 26.986 0.000 . 1 . . . . . 30 LEU CG . 51942 1 267 . 1 . 1 30 30 LEU CD1 C 13 23.640 0.008 . 1 . . . . . 30 LEU CD1 . 51942 1 268 . 1 . 1 30 30 LEU CD2 C 13 24.888 0.040 . 1 . . . . . 30 LEU CD2 . 51942 1 269 . 1 . 1 31 31 GLY H H 1 8.827 0.001 . 1 . . . . . 31 GLY H . 51942 1 270 . 1 . 1 31 31 GLY HA2 H 1 3.693 0.004 . 2 . . . . . 31 GLY HA2 . 51942 1 271 . 1 . 1 31 31 GLY HA3 H 1 4.151 0.002 . 2 . . . . . 31 GLY HA3 . 51942 1 272 . 1 . 1 31 31 GLY CA C 13 45.375 0.000 . 1 . . . . . 31 GLY CA . 51942 1 273 . 1 . 1 32 32 ARG H H 1 7.645 0.002 . 1 . . . . . 32 ARG H . 51942 1 274 . 1 . 1 32 32 ARG HA H 1 4.620 0.003 . 1 . . . . . 32 ARG HA . 51942 1 275 . 1 . 1 32 32 ARG HB2 H 1 1.508 0.003 . 2 . . . . . 32 ARG HB2 . 51942 1 276 . 1 . 1 32 32 ARG HB3 H 1 1.589 0.004 . 2 . . . . . 32 ARG HB3 . 51942 1 277 . 1 . 1 32 32 ARG HG2 H 1 1.370 0.004 . 2 . . . . . 32 ARG HG2 . 51942 1 278 . 1 . 1 32 32 ARG HG3 H 1 1.513 0.003 . 2 . . . . . 32 ARG HG3 . 51942 1 279 . 1 . 1 32 32 ARG HD2 H 1 2.864 0.004 . 2 . . . . . 32 ARG HD2 . 51942 1 280 . 1 . 1 32 32 ARG HD3 H 1 2.864 0.004 . 2 . . . . . 32 ARG HD3 . 51942 1 281 . 1 . 1 32 32 ARG HE H 1 7.069 0.002 . 1 . . . . . 32 ARG HE . 51942 1 282 . 1 . 1 32 32 ARG CA C 13 55.419 0.000 . 1 . . . . . 32 ARG CA . 51942 1 283 . 1 . 1 32 32 ARG CB C 13 32.786 0.002 . 1 . . . . . 32 ARG CB . 51942 1 284 . 1 . 1 32 32 ARG CG C 13 28.716 0.002 . 1 . . . . . 32 ARG CG . 51942 1 285 . 1 . 1 32 32 ARG CD C 13 43.574 0.000 . 1 . . . . . 32 ARG CD . 51942 1 286 . 1 . 1 33 33 THR H H 1 8.650 0.002 . 1 . . . . . 33 THR H . 51942 1 287 . 1 . 1 33 33 THR HA H 1 4.376 0.003 . 1 . . . . . 33 THR HA . 51942 1 288 . 1 . 1 33 33 THR HB H 1 3.838 0.003 . 1 . . . . . 33 THR HB . 51942 1 289 . 1 . 1 33 33 THR HG21 H 1 1.099 0.002 . 1 . . . . . 33 THR QG2 . 51942 1 290 . 1 . 1 33 33 THR HG22 H 1 1.099 0.002 . 1 . . . . . 33 THR QG2 . 51942 1 291 . 1 . 1 33 33 THR HG23 H 1 1.099 0.002 . 1 . . . . . 33 THR QG2 . 51942 1 292 . 1 . 1 33 33 THR CA C 13 61.732 0.000 . 1 . . . . . 33 THR CA . 51942 1 293 . 1 . 1 33 33 THR CB C 13 71.448 0.000 . 1 . . . . . 33 THR CB . 51942 1 294 . 1 . 1 33 33 THR CG2 C 13 21.185 0.000 . 1 . . . . . 33 THR CG2 . 51942 1 295 . 1 . 1 34 34 CYS H H 1 9.110 0.001 . 1 . . . . . 34 CYS H . 51942 1 296 . 1 . 1 34 34 CYS HA H 1 4.764 0.002 . 1 . . . . . 34 CYS HA . 51942 1 297 . 1 . 1 34 34 CYS HB2 H 1 3.118 0.001 . 2 . . . . . 34 CYS HB2 . 51942 1 298 . 1 . 1 34 34 CYS HB3 H 1 3.629 0.001 . 2 . . . . . 34 CYS HB3 . 51942 1 299 . 1 . 1 34 34 CYS CA C 13 56.456 0.000 . 1 . . . . . 34 CYS CA . 51942 1 300 . 1 . 1 34 34 CYS CB C 13 37.005 0.005 . 1 . . . . . 34 CYS CB . 51942 1 301 . 1 . 1 35 35 CYS H H 1 9.418 0.002 . 1 . . . . . 35 CYS H . 51942 1 302 . 1 . 1 35 35 CYS HA H 1 5.313 0.003 . 1 . . . . . 35 CYS HA . 51942 1 303 . 1 . 1 35 35 CYS HB2 H 1 2.568 0.001 . 2 . . . . . 35 CYS HB2 . 51942 1 304 . 1 . 1 35 35 CYS HB3 H 1 3.193 0.001 . 2 . . . . . 35 CYS HB3 . 51942 1 305 . 1 . 1 35 35 CYS CA C 13 53.919 0.000 . 1 . . . . . 35 CYS CA . 51942 1 306 . 1 . 1 35 35 CYS CB C 13 45.889 0.001 . 1 . . . . . 35 CYS CB . 51942 1 307 . 1 . 1 36 36 ARG H H 1 9.345 0.001 . 1 . . . . . 36 ARG H . 51942 1 308 . 1 . 1 36 36 ARG HA H 1 4.168 0.001 . 1 . . . . . 36 ARG HA . 51942 1 309 . 1 . 1 36 36 ARG HB2 H 1 1.714 0.003 . 2 . . . . . 36 ARG HB2 . 51942 1 310 . 1 . 1 36 36 ARG HB3 H 1 1.808 0.003 . 2 . . . . . 36 ARG HB3 . 51942 1 311 . 1 . 1 36 36 ARG HG2 H 1 1.719 0.002 . 2 . . . . . 36 ARG HG2 . 51942 1 312 . 1 . 1 36 36 ARG HG3 H 1 1.719 0.002 . 2 . . . . . 36 ARG HG3 . 51942 1 313 . 1 . 1 36 36 ARG HD2 H 1 3.219 0.001 . 2 . . . . . 36 ARG HD2 . 51942 1 314 . 1 . 1 36 36 ARG HD3 H 1 3.268 0.002 . 2 . . . . . 36 ARG HD3 . 51942 1 315 . 1 . 1 36 36 ARG HE H 1 7.206 0.002 . 1 . . . . . 36 ARG HE . 51942 1 316 . 1 . 1 36 36 ARG CA C 13 58.137 0.000 . 1 . . . . . 36 ARG CA . 51942 1 317 . 1 . 1 36 36 ARG CB C 13 31.027 0.009 . 1 . . . . . 36 ARG CB . 51942 1 318 . 1 . 1 36 36 ARG CG C 13 27.676 0.000 . 1 . . . . . 36 ARG CG . 51942 1 319 . 1 . 1 36 36 ARG CD C 13 43.532 0.003 . 1 . . . . . 36 ARG CD . 51942 1 320 . 1 . 1 37 37 ARG H H 1 8.457 0.002 . 1 . . . . . 37 ARG H . 51942 1 321 . 1 . 1 37 37 ARG HA H 1 4.229 0.001 . 1 . . . . . 37 ARG HA . 51942 1 322 . 1 . 1 37 37 ARG HB2 H 1 1.666 0.003 . 2 . . . . . 37 ARG HB2 . 51942 1 323 . 1 . 1 37 37 ARG HB3 H 1 1.666 0.003 . 2 . . . . . 37 ARG HB3 . 51942 1 324 . 1 . 1 37 37 ARG HG2 H 1 1.475 0.003 . 2 . . . . . 37 ARG HG2 . 51942 1 325 . 1 . 1 37 37 ARG HG3 H 1 1.475 0.003 . 2 . . . . . 37 ARG HG3 . 51942 1 326 . 1 . 1 37 37 ARG HD2 H 1 3.085 0.002 . 2 . . . . . 37 ARG HD2 . 51942 1 327 . 1 . 1 37 37 ARG HD3 H 1 3.085 0.002 . 2 . . . . . 37 ARG HD3 . 51942 1 328 . 1 . 1 37 37 ARG HE H 1 7.018 0.000 . 1 . . . . . 37 ARG HE . 51942 1 329 . 1 . 1 37 37 ARG CA C 13 57.082 0.000 . 1 . . . . . 37 ARG CA . 51942 1 330 . 1 . 1 37 37 ARG CB C 13 31.008 0.000 . 1 . . . . . 37 ARG CB . 51942 1 331 . 1 . 1 37 37 ARG CG C 13 27.620 0.000 . 1 . . . . . 37 ARG CG . 51942 1 332 . 1 . 1 37 37 ARG CD C 13 43.573 0.000 . 1 . . . . . 37 ARG CD . 51942 1 333 . 1 . 1 38 38 SER H H 1 8.277 0.001 . 1 . . . . . 38 SER H . 51942 1 334 . 1 . 1 38 38 SER HA H 1 4.387 0.001 . 1 . . . . . 38 SER HA . 51942 1 335 . 1 . 1 38 38 SER HB2 H 1 3.790 0.003 . 2 . . . . . 38 SER HB2 . 51942 1 336 . 1 . 1 38 38 SER HB3 H 1 3.828 0.000 . 2 . . . . . 38 SER HB3 . 51942 1 337 . 1 . 1 38 38 SER CA C 13 58.115 0.000 . 1 . . . . . 38 SER CA . 51942 1 338 . 1 . 1 38 38 SER CB C 13 63.796 0.001 . 1 . . . . . 38 SER CB . 51942 1 339 . 1 . 1 39 39 TYR H H 1 8.171 0.002 . 1 . . . . . 39 TYR H . 51942 1 340 . 1 . 1 39 39 TYR HA H 1 4.523 0.002 . 1 . . . . . 39 TYR HA . 51942 1 341 . 1 . 1 39 39 TYR HB2 H 1 2.919 0.002 . 2 . . . . . 39 TYR HB2 . 51942 1 342 . 1 . 1 39 39 TYR HB3 H 1 3.084 0.001 . 2 . . . . . 39 TYR HB3 . 51942 1 343 . 1 . 1 39 39 TYR HD1 H 1 7.141 0.002 . 1 . . . . . 39 TYR HD1 . 51942 1 344 . 1 . 1 39 39 TYR HD2 H 1 7.141 0.002 . 1 . . . . . 39 TYR HD2 . 51942 1 345 . 1 . 1 39 39 TYR HE1 H 1 6.828 0.001 . 1 . . . . . 39 TYR HE1 . 51942 1 346 . 1 . 1 39 39 TYR HE2 H 1 6.828 0.001 . 1 . . . . . 39 TYR HE2 . 51942 1 347 . 1 . 1 39 39 TYR CA C 13 57.833 0.000 . 1 . . . . . 39 TYR CA . 51942 1 348 . 1 . 1 39 39 TYR CB C 13 39.058 0.009 . 1 . . . . . 39 TYR CB . 51942 1 349 . 1 . 1 39 39 TYR CD1 C 13 133.352 0.000 . 1 . . . . . 39 TYR CD1 . 51942 1 350 . 1 . 1 39 39 TYR CD2 C 13 133.352 0.000 . 1 . . . . . 39 TYR CD2 . 51942 1 351 . 1 . 1 39 39 TYR CE1 C 13 118.220 0.000 . 1 . . . . . 39 TYR CE1 . 51942 1 352 . 1 . 1 39 39 TYR CE2 C 13 118.220 0.000 . 1 . . . . . 39 TYR CE2 . 51942 1 353 . 1 . 1 40 40 NH2 HN1 H 1 7.072 0.001 . 2 . . . . . 40 NH2 HN1 . 51942 1 354 . 1 . 1 40 40 NH2 HN2 H 1 7.499 0.001 . 2 . . . . . 40 NH2 HN2 . 51942 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51942 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Chemical-shifts_D2O_25C _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 8 '2D 1H-1H TOCSY' . . . 51942 2 9 '2D 1H-1H NOESY' . . . 51942 2 10 '2D 1H-13C HSQC aliphatic' . . . 51942 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51942 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER HA H 1 4.070 0.000 . 1 . . . . . 1 SER HA . 51942 2 2 . 1 . 1 1 1 SER HB2 H 1 3.898 0.000 . 2 . . . . . 1 SER HB2 . 51942 2 3 . 1 . 1 1 1 SER HB3 H 1 3.947 0.000 . 2 . . . . . 1 SER HB3 . 51942 2 4 . 1 . 1 1 1 SER CA C 13 57.202 0.000 . 1 . . . . . 1 SER CA . 51942 2 5 . 1 . 1 1 1 SER CB C 13 63.023 0.003 . 1 . . . . . 1 SER CB . 51942 2 6 . 1 . 1 2 2 TYR HA H 1 4.726 0.005 . 1 . . . . . 2 TYR HA . 51942 2 7 . 1 . 1 2 2 TYR HB2 H 1 2.984 0.004 . 2 . . . . . 2 TYR HB2 . 51942 2 8 . 1 . 1 2 2 TYR HB3 H 1 2.984 0.004 . 2 . . . . . 2 TYR HB3 . 51942 2 9 . 1 . 1 2 2 TYR HD1 H 1 7.113 0.000 . 1 . . . . . 2 TYR HD1 . 51942 2 10 . 1 . 1 2 2 TYR HD2 H 1 7.113 0.000 . 1 . . . . . 2 TYR HD2 . 51942 2 11 . 1 . 1 2 2 TYR CA C 13 57.782 0.000 . 1 . . . . . 2 TYR CA . 51942 2 12 . 1 . 1 2 2 TYR CB C 13 38.987 0.000 . 1 . . . . . 2 TYR CB . 51942 2 13 . 1 . 1 3 3 VAL HA H 1 4.125 0.005 . 1 . . . . . 3 VAL HA . 51942 2 14 . 1 . 1 3 3 VAL HB H 1 2.089 0.000 . 1 . . . . . 3 VAL HB . 51942 2 15 . 1 . 1 3 3 VAL HG11 H 1 0.933 0.000 . 2 . . . . . 3 VAL QG1 . 51942 2 16 . 1 . 1 3 3 VAL HG12 H 1 0.933 0.000 . 2 . . . . . 3 VAL QG1 . 51942 2 17 . 1 . 1 3 3 VAL HG13 H 1 0.933 0.000 . 2 . . . . . 3 VAL QG1 . 51942 2 18 . 1 . 1 3 3 VAL HG21 H 1 0.940 0.007 . 2 . . . . . 3 VAL QG2 . 51942 2 19 . 1 . 1 3 3 VAL HG22 H 1 0.940 0.007 . 2 . . . . . 3 VAL QG2 . 51942 2 20 . 1 . 1 3 3 VAL HG23 H 1 0.940 0.007 . 2 . . . . . 3 VAL QG2 . 51942 2 21 . 1 . 1 3 3 VAL CA C 13 62.491 0.000 . 1 . . . . . 3 VAL CA . 51942 2 22 . 1 . 1 3 3 VAL CB C 13 32.921 0.000 . 1 . . . . . 3 VAL CB . 51942 2 23 . 1 . 1 3 3 VAL CG1 C 13 20.304 0.000 . 1 . . . . . 3 VAL CG1 . 51942 2 24 . 1 . 1 3 3 VAL CG2 C 13 21.111 0.000 . 1 . . . . . 3 VAL CG2 . 51942 2 25 . 1 . 1 4 4 GLY HA2 H 1 3.954 0.000 . 2 . . . . . 4 GLY HA2 . 51942 2 26 . 1 . 1 4 4 GLY HA3 H 1 4.063 0.000 . 2 . . . . . 4 GLY HA3 . 51942 2 27 . 1 . 1 4 4 GLY CA C 13 44.667 0.015 . 1 . . . . . 4 GLY CA . 51942 2 28 . 1 . 1 5 5 ASP HA H 1 4.675 0.001 . 1 . . . . . 5 ASP HA . 51942 2 29 . 1 . 1 5 5 ASP HB2 H 1 2.696 0.002 . 2 . . . . . 5 ASP HB2 . 51942 2 30 . 1 . 1 5 5 ASP HB3 H 1 2.884 0.004 . 2 . . . . . 5 ASP HB3 . 51942 2 31 . 1 . 1 5 5 ASP CA C 13 54.366 0.000 . 1 . . . . . 5 ASP CA . 51942 2 32 . 1 . 1 5 5 ASP CB C 13 42.155 0.020 . 1 . . . . . 5 ASP CB . 51942 2 33 . 1 . 1 6 6 CYS HA H 1 3.875 0.008 . 1 . . . . . 6 CYS HA . 51942 2 34 . 1 . 1 6 6 CYS HB2 H 1 2.832 0.004 . 2 . . . . . 6 CYS HB2 . 51942 2 35 . 1 . 1 6 6 CYS HB3 H 1 2.943 0.003 . 2 . . . . . 6 CYS HB3 . 51942 2 36 . 1 . 1 6 6 CYS CA C 13 60.048 0.000 . 1 . . . . . 6 CYS CA . 51942 2 37 . 1 . 1 6 6 CYS CB C 13 39.877 0.009 . 1 . . . . . 6 CYS CB . 51942 2 38 . 1 . 1 7 7 GLY HA2 H 1 3.790 0.000 . 2 . . . . . 7 GLY HA2 . 51942 2 39 . 1 . 1 7 7 GLY HA3 H 1 4.345 0.000 . 2 . . . . . 7 GLY HA3 . 51942 2 40 . 1 . 1 7 7 GLY CA C 13 46.428 0.029 . 1 . . . . . 7 GLY CA . 51942 2 41 . 1 . 1 8 8 SER HA H 1 4.440 0.000 . 1 . . . . . 8 SER HA . 51942 2 42 . 1 . 1 8 8 SER HB2 H 1 3.847 0.000 . 2 . . . . . 8 SER HB2 . 51942 2 43 . 1 . 1 8 8 SER HB3 H 1 3.894 0.000 . 2 . . . . . 8 SER HB3 . 51942 2 44 . 1 . 1 8 8 SER CA C 13 59.996 0.000 . 1 . . . . . 8 SER CA . 51942 2 45 . 1 . 1 8 8 SER CB C 13 62.849 0.015 . 1 . . . . . 8 SER CB . 51942 2 46 . 1 . 1 9 9 ASN HA H 1 4.724 0.005 . 1 . . . . . 9 ASN HA . 51942 2 47 . 1 . 1 9 9 ASN HB2 H 1 1.538 0.004 . 2 . . . . . 9 ASN HB2 . 51942 2 48 . 1 . 1 9 9 ASN HB3 H 1 2.394 0.005 . 2 . . . . . 9 ASN HB3 . 51942 2 49 . 1 . 1 9 9 ASN CA C 13 53.386 0.000 . 1 . . . . . 9 ASN CA . 51942 2 50 . 1 . 1 9 9 ASN CB C 13 40.081 0.036 . 1 . . . . . 9 ASN CB . 51942 2 51 . 1 . 1 10 10 GLY HA2 H 1 3.757 0.000 . 2 . . . . . 10 GLY HA2 . 51942 2 52 . 1 . 1 10 10 GLY HA3 H 1 4.152 0.000 . 2 . . . . . 10 GLY HA3 . 51942 2 53 . 1 . 1 10 10 GLY CA C 13 45.969 0.003 . 1 . . . . . 10 GLY CA . 51942 2 54 . 1 . 1 11 11 GLY HA2 H 1 3.328 0.005 . 2 . . . . . 11 GLY HA2 . 51942 2 55 . 1 . 1 11 11 GLY HA3 H 1 4.840 0.007 . 2 . . . . . 11 GLY HA3 . 51942 2 56 . 1 . 1 11 11 GLY CA C 13 44.117 0.040 . 1 . . . . . 11 GLY CA . 51942 2 57 . 1 . 1 12 12 SER H H 1 8.591 0.003 . 1 . . . . . 12 SER H . 51942 2 58 . 1 . 1 12 12 SER HA H 1 4.558 0.004 . 1 . . . . . 12 SER HA . 51942 2 59 . 1 . 1 12 12 SER HB2 H 1 3.595 0.003 . 2 . . . . . 12 SER HB2 . 51942 2 60 . 1 . 1 12 12 SER HB3 H 1 3.682 0.004 . 2 . . . . . 12 SER HB3 . 51942 2 61 . 1 . 1 12 12 SER CA C 13 57.148 0.000 . 1 . . . . . 12 SER CA . 51942 2 62 . 1 . 1 12 12 SER CB C 13 65.907 0.023 . 1 . . . . . 12 SER CB . 51942 2 63 . 1 . 1 13 13 CYS HA H 1 5.236 0.003 . 1 . . . . . 13 CYS HA . 51942 2 64 . 1 . 1 13 13 CYS HB2 H 1 2.602 0.002 . 2 . . . . . 13 CYS HB2 . 51942 2 65 . 1 . 1 13 13 CYS HB3 H 1 3.017 0.003 . 2 . . . . . 13 CYS HB3 . 51942 2 66 . 1 . 1 13 13 CYS CA C 13 54.228 0.000 . 1 . . . . . 13 CYS CA . 51942 2 67 . 1 . 1 13 13 CYS CB C 13 38.955 0.000 . 1 . . . . . 13 CYS CB . 51942 2 68 . 1 . 1 14 14 VAL HA H 1 4.899 0.004 . 1 . . . . . 14 VAL HA . 51942 2 69 . 1 . 1 14 14 VAL HB H 1 2.371 0.005 . 1 . . . . . 14 VAL HB . 51942 2 70 . 1 . 1 14 14 VAL HG11 H 1 0.913 0.001 . 2 . . . . . 14 VAL QG1 . 51942 2 71 . 1 . 1 14 14 VAL HG12 H 1 0.913 0.001 . 2 . . . . . 14 VAL QG1 . 51942 2 72 . 1 . 1 14 14 VAL HG13 H 1 0.913 0.001 . 2 . . . . . 14 VAL QG1 . 51942 2 73 . 1 . 1 14 14 VAL HG21 H 1 0.969 0.002 . 2 . . . . . 14 VAL QG2 . 51942 2 74 . 1 . 1 14 14 VAL HG22 H 1 0.969 0.002 . 2 . . . . . 14 VAL QG2 . 51942 2 75 . 1 . 1 14 14 VAL HG23 H 1 0.969 0.002 . 2 . . . . . 14 VAL QG2 . 51942 2 76 . 1 . 1 14 14 VAL CA C 13 59.713 0.000 . 1 . . . . . 14 VAL CA . 51942 2 77 . 1 . 1 14 14 VAL CB C 13 35.346 0.000 . 1 . . . . . 14 VAL CB . 51942 2 78 . 1 . 1 14 14 VAL CG1 C 13 21.528 0.000 . 1 . . . . . 14 VAL CG1 . 51942 2 79 . 1 . 1 14 14 VAL CG2 C 13 18.031 0.000 . 1 . . . . . 14 VAL CG2 . 51942 2 80 . 1 . 1 15 15 SER HA H 1 4.823 0.003 . 1 . . . . . 15 SER HA . 51942 2 81 . 1 . 1 15 15 SER HB2 H 1 3.772 0.005 . 2 . . . . . 15 SER HB2 . 51942 2 82 . 1 . 1 15 15 SER HB3 H 1 4.018 0.003 . 2 . . . . . 15 SER HB3 . 51942 2 83 . 1 . 1 15 15 SER CA C 13 57.996 0.000 . 1 . . . . . 15 SER CA . 51942 2 84 . 1 . 1 15 15 SER CB C 13 63.944 0.035 . 1 . . . . . 15 SER CB . 51942 2 85 . 1 . 1 16 16 SER HA H 1 4.513 0.002 . 1 . . . . . 16 SER HA . 51942 2 86 . 1 . 1 16 16 SER HB2 H 1 3.894 0.004 . 2 . . . . . 16 SER HB2 . 51942 2 87 . 1 . 1 16 16 SER HB3 H 1 4.102 0.002 . 2 . . . . . 16 SER HB3 . 51942 2 88 . 1 . 1 16 16 SER CA C 13 56.511 0.000 . 1 . . . . . 16 SER CA . 51942 2 89 . 1 . 1 16 16 SER CB C 13 64.261 0.027 . 1 . . . . . 16 SER CB . 51942 2 90 . 1 . 1 17 17 TYR HA H 1 4.217 0.007 . 1 . . . . . 17 TYR HA . 51942 2 91 . 1 . 1 17 17 TYR HB2 H 1 2.748 0.003 . 2 . . . . . 17 TYR HB2 . 51942 2 92 . 1 . 1 17 17 TYR HB3 H 1 3.123 0.005 . 2 . . . . . 17 TYR HB3 . 51942 2 93 . 1 . 1 17 17 TYR HD1 H 1 7.050 0.002 . 1 . . . . . 17 TYR HD1 . 51942 2 94 . 1 . 1 17 17 TYR HD2 H 1 7.050 0.002 . 1 . . . . . 17 TYR HD2 . 51942 2 95 . 1 . 1 17 17 TYR HE1 H 1 6.743 0.000 . 1 . . . . . 17 TYR HE1 . 51942 2 96 . 1 . 1 17 17 TYR HE2 H 1 6.743 0.000 . 1 . . . . . 17 TYR HE2 . 51942 2 97 . 1 . 1 17 17 TYR CA C 13 59.338 0.000 . 1 . . . . . 17 TYR CA . 51942 2 98 . 1 . 1 17 17 TYR CB C 13 38.385 0.014 . 1 . . . . . 17 TYR CB . 51942 2 99 . 1 . 1 18 18 CYS HA H 1 4.949 0.004 . 1 . . . . . 18 CYS HA . 51942 2 100 . 1 . 1 18 18 CYS HB2 H 1 2.331 0.004 . 2 . . . . . 18 CYS HB2 . 51942 2 101 . 1 . 1 18 18 CYS HB3 H 1 2.881 0.002 . 2 . . . . . 18 CYS HB3 . 51942 2 102 . 1 . 1 18 18 CYS CA C 13 51.846 0.000 . 1 . . . . . 18 CYS CA . 51942 2 103 . 1 . 1 18 18 CYS CB C 13 42.355 0.011 . 1 . . . . . 18 CYS CB . 51942 2 104 . 1 . 1 19 19 PRO HA H 1 4.145 0.006 . 1 . . . . . 19 PRO HA . 51942 2 105 . 1 . 1 19 19 PRO HB2 H 1 1.867 0.006 . 2 . . . . . 19 PRO HB2 . 51942 2 106 . 1 . 1 19 19 PRO HB3 H 1 2.447 0.011 . 2 . . . . . 19 PRO HB3 . 51942 2 107 . 1 . 1 19 19 PRO HG2 H 1 1.972 0.000 . 2 . . . . . 19 PRO HG2 . 51942 2 108 . 1 . 1 19 19 PRO HG3 H 1 2.056 0.000 . 2 . . . . . 19 PRO HG3 . 51942 2 109 . 1 . 1 19 19 PRO HD2 H 1 3.450 0.012 . 2 . . . . . 19 PRO HD2 . 51942 2 110 . 1 . 1 19 19 PRO HD3 H 1 3.652 0.003 . 2 . . . . . 19 PRO HD3 . 51942 2 111 . 1 . 1 19 19 PRO CA C 13 63.015 0.000 . 1 . . . . . 19 PRO CA . 51942 2 112 . 1 . 1 19 19 PRO CB C 13 32.315 0.014 . 1 . . . . . 19 PRO CB . 51942 2 113 . 1 . 1 19 19 PRO CG C 13 27.570 0.011 . 1 . . . . . 19 PRO CG . 51942 2 114 . 1 . 1 19 19 PRO CD C 13 51.358 0.023 . 1 . . . . . 19 PRO CD . 51942 2 115 . 1 . 1 20 20 TYR HA H 1 3.763 0.004 . 1 . . . . . 20 TYR HA . 51942 2 116 . 1 . 1 20 20 TYR HB2 H 1 2.987 0.009 . 2 . . . . . 20 TYR HB2 . 51942 2 117 . 1 . 1 20 20 TYR HB3 H 1 3.060 0.003 . 2 . . . . . 20 TYR HB3 . 51942 2 118 . 1 . 1 20 20 TYR HD1 H 1 7.133 0.002 . 1 . . . . . 20 TYR HD1 . 51942 2 119 . 1 . 1 20 20 TYR HD2 H 1 7.133 0.002 . 1 . . . . . 20 TYR HD2 . 51942 2 120 . 1 . 1 20 20 TYR CA C 13 62.454 0.000 . 1 . . . . . 20 TYR CA . 51942 2 121 . 1 . 1 20 20 TYR CB C 13 38.414 0.007 . 1 . . . . . 20 TYR CB . 51942 2 122 . 1 . 1 21 21 GLY HA2 H 1 3.892 0.000 . 2 . . . . . 21 GLY HA2 . 51942 2 123 . 1 . 1 21 21 GLY HA3 H 1 3.892 0.000 . 2 . . . . . 21 GLY HA3 . 51942 2 124 . 1 . 1 21 21 GLY CA C 13 45.796 0.000 . 1 . . . . . 21 GLY CA . 51942 2 125 . 1 . 1 22 22 ASN HA H 1 4.864 0.004 . 1 . . . . . 22 ASN HA . 51942 2 126 . 1 . 1 22 22 ASN HB2 H 1 2.601 0.005 . 2 . . . . . 22 ASN HB2 . 51942 2 127 . 1 . 1 22 22 ASN HB3 H 1 3.139 0.005 . 2 . . . . . 22 ASN HB3 . 51942 2 128 . 1 . 1 22 22 ASN CA C 13 52.189 0.000 . 1 . . . . . 22 ASN CA . 51942 2 129 . 1 . 1 22 22 ASN CB C 13 39.657 0.015 . 1 . . . . . 22 ASN CB . 51942 2 130 . 1 . 1 23 23 ARG HA H 1 4.633 0.004 . 1 . . . . . 23 ARG HA . 51942 2 131 . 1 . 1 23 23 ARG HB2 H 1 1.684 0.005 . 2 . . . . . 23 ARG HB2 . 51942 2 132 . 1 . 1 23 23 ARG HB3 H 1 1.811 0.003 . 2 . . . . . 23 ARG HB3 . 51942 2 133 . 1 . 1 23 23 ARG HG2 H 1 1.273 0.002 . 2 . . . . . 23 ARG HG2 . 51942 2 134 . 1 . 1 23 23 ARG HG3 H 1 1.690 0.000 . 2 . . . . . 23 ARG HG3 . 51942 2 135 . 1 . 1 23 23 ARG HD2 H 1 2.937 0.001 . 2 . . . . . 23 ARG HD2 . 51942 2 136 . 1 . 1 23 23 ARG HD3 H 1 3.130 0.003 . 2 . . . . . 23 ARG HD3 . 51942 2 137 . 1 . 1 23 23 ARG CA C 13 57.159 0.000 . 1 . . . . . 23 ARG CA . 51942 2 138 . 1 . 1 23 23 ARG CB C 13 30.649 0.024 . 1 . . . . . 23 ARG CB . 51942 2 139 . 1 . 1 23 23 ARG CG C 13 28.285 0.014 . 1 . . . . . 23 ARG CG . 51942 2 140 . 1 . 1 23 23 ARG CD C 13 43.743 0.076 . 1 . . . . . 23 ARG CD . 51942 2 141 . 1 . 1 24 24 LEU HA H 1 4.652 0.002 . 1 . . . . . 24 LEU HA . 51942 2 142 . 1 . 1 24 24 LEU HB2 H 1 1.507 0.006 . 2 . . . . . 24 LEU HB2 . 51942 2 143 . 1 . 1 24 24 LEU HB3 H 1 1.571 0.005 . 2 . . . . . 24 LEU HB3 . 51942 2 144 . 1 . 1 24 24 LEU HG H 1 1.584 0.000 . 1 . . . . . 24 LEU HG . 51942 2 145 . 1 . 1 24 24 LEU HD11 H 1 0.805 0.003 . 2 . . . . . 24 LEU QD1 . 51942 2 146 . 1 . 1 24 24 LEU HD12 H 1 0.805 0.003 . 2 . . . . . 24 LEU QD1 . 51942 2 147 . 1 . 1 24 24 LEU HD13 H 1 0.805 0.003 . 2 . . . . . 24 LEU QD1 . 51942 2 148 . 1 . 1 24 24 LEU HD21 H 1 0.889 0.002 . 2 . . . . . 24 LEU QD2 . 51942 2 149 . 1 . 1 24 24 LEU HD22 H 1 0.889 0.002 . 2 . . . . . 24 LEU QD2 . 51942 2 150 . 1 . 1 24 24 LEU HD23 H 1 0.889 0.002 . 2 . . . . . 24 LEU QD2 . 51942 2 151 . 1 . 1 24 24 LEU CA C 13 52.662 0.000 . 1 . . . . . 24 LEU CA . 51942 2 152 . 1 . 1 24 24 LEU CB C 13 45.474 0.018 . 1 . . . . . 24 LEU CB . 51942 2 153 . 1 . 1 24 24 LEU CG C 13 26.983 0.000 . 1 . . . . . 24 LEU CG . 51942 2 154 . 1 . 1 24 24 LEU CD1 C 13 25.469 0.000 . 1 . . . . . 24 LEU CD1 . 51942 2 155 . 1 . 1 24 24 LEU CD2 C 13 22.859 0.000 . 1 . . . . . 24 LEU CD2 . 51942 2 156 . 1 . 1 25 25 ASN HA H 1 4.665 0.003 . 1 . . . . . 25 ASN HA . 51942 2 157 . 1 . 1 25 25 ASN HB2 H 1 2.341 0.006 . 2 . . . . . 25 ASN HB2 . 51942 2 158 . 1 . 1 25 25 ASN HB3 H 1 2.531 0.007 . 2 . . . . . 25 ASN HB3 . 51942 2 159 . 1 . 1 25 25 ASN CA C 13 52.108 0.000 . 1 . . . . . 25 ASN CA . 51942 2 160 . 1 . 1 25 25 ASN CB C 13 36.663 0.004 . 1 . . . . . 25 ASN CB . 51942 2 161 . 1 . 1 26 26 TYR HA H 1 4.698 0.003 . 1 . . . . . 26 TYR HA . 51942 2 162 . 1 . 1 26 26 TYR HB2 H 1 2.542 0.008 . 2 . . . . . 26 TYR HB2 . 51942 2 163 . 1 . 1 26 26 TYR HB3 H 1 3.068 0.005 . 2 . . . . . 26 TYR HB3 . 51942 2 164 . 1 . 1 26 26 TYR HD1 H 1 6.949 0.001 . 1 . . . . . 26 TYR HD1 . 51942 2 165 . 1 . 1 26 26 TYR HD2 H 1 6.949 0.001 . 1 . . . . . 26 TYR HD2 . 51942 2 166 . 1 . 1 26 26 TYR HE1 H 1 6.694 0.001 . 1 . . . . . 26 TYR HE1 . 51942 2 167 . 1 . 1 26 26 TYR HE2 H 1 6.694 0.001 . 1 . . . . . 26 TYR HE2 . 51942 2 168 . 1 . 1 26 26 TYR CA C 13 56.649 0.000 . 1 . . . . . 26 TYR CA . 51942 2 169 . 1 . 1 26 26 TYR CB C 13 42.242 0.008 . 1 . . . . . 26 TYR CB . 51942 2 170 . 1 . 1 27 27 PHE HA H 1 4.382 0.006 . 1 . . . . . 27 PHE HA . 51942 2 171 . 1 . 1 27 27 PHE HB2 H 1 2.906 0.004 . 2 . . . . . 27 PHE HB2 . 51942 2 172 . 1 . 1 27 27 PHE HB3 H 1 3.237 0.006 . 2 . . . . . 27 PHE HB3 . 51942 2 173 . 1 . 1 27 27 PHE HD1 H 1 7.214 0.000 . 1 . . . . . 27 PHE HD1 . 51942 2 174 . 1 . 1 27 27 PHE HD2 H 1 7.214 0.000 . 1 . . . . . 27 PHE HD2 . 51942 2 175 . 1 . 1 27 27 PHE HE1 H 1 7.318 0.004 . 1 . . . . . 27 PHE HE1 . 51942 2 176 . 1 . 1 27 27 PHE HE2 H 1 7.318 0.004 . 1 . . . . . 27 PHE HE2 . 51942 2 177 . 1 . 1 27 27 PHE HZ H 1 7.292 0.000 . 1 . . . . . 27 PHE HZ . 51942 2 178 . 1 . 1 27 27 PHE CA C 13 60.141 0.000 . 1 . . . . . 27 PHE CA . 51942 2 179 . 1 . 1 27 27 PHE CB C 13 40.251 0.008 . 1 . . . . . 27 PHE CB . 51942 2 180 . 1 . 1 28 28 CYS HA H 1 4.711 0.004 . 1 . . . . . 28 CYS HA . 51942 2 181 . 1 . 1 28 28 CYS HB2 H 1 2.458 0.001 . 2 . . . . . 28 CYS HB2 . 51942 2 182 . 1 . 1 28 28 CYS HB3 H 1 2.559 0.005 . 2 . . . . . 28 CYS HB3 . 51942 2 183 . 1 . 1 28 28 CYS CA C 13 53.314 0.000 . 1 . . . . . 28 CYS CA . 51942 2 184 . 1 . 1 28 28 CYS CB C 13 43.826 0.040 . 1 . . . . . 28 CYS CB . 51942 2 185 . 1 . 1 29 29 PRO HA H 1 4.314 0.004 . 1 . . . . . 29 PRO HA . 51942 2 186 . 1 . 1 29 29 PRO HB2 H 1 1.875 0.000 . 2 . . . . . 29 PRO HB2 . 51942 2 187 . 1 . 1 29 29 PRO HB3 H 1 2.435 0.005 . 2 . . . . . 29 PRO HB3 . 51942 2 188 . 1 . 1 29 29 PRO HG2 H 1 1.930 0.003 . 2 . . . . . 29 PRO HG2 . 51942 2 189 . 1 . 1 29 29 PRO HG3 H 1 2.102 0.003 . 2 . . . . . 29 PRO HG3 . 51942 2 190 . 1 . 1 29 29 PRO HD2 H 1 3.468 0.000 . 2 . . . . . 29 PRO HD2 . 51942 2 191 . 1 . 1 29 29 PRO HD3 H 1 3.710 0.003 . 2 . . . . . 29 PRO HD3 . 51942 2 192 . 1 . 1 29 29 PRO CA C 13 62.358 0.000 . 1 . . . . . 29 PRO CA . 51942 2 193 . 1 . 1 29 29 PRO CB C 13 32.908 0.012 . 1 . . . . . 29 PRO CB . 51942 2 194 . 1 . 1 29 29 PRO CG C 13 27.335 0.014 . 1 . . . . . 29 PRO CG . 51942 2 195 . 1 . 1 29 29 PRO CD C 13 50.661 0.027 . 1 . . . . . 29 PRO CD . 51942 2 196 . 1 . 1 30 30 LEU HA H 1 4.021 0.004 . 1 . . . . . 30 LEU HA . 51942 2 197 . 1 . 1 30 30 LEU HB3 H 1 1.661 0.006 . 2 . . . . . 30 LEU HB3 . 51942 2 198 . 1 . 1 30 30 LEU HG H 1 1.596 0.002 . 1 . . . . . 30 LEU HG . 51942 2 199 . 1 . 1 30 30 LEU HD11 H 1 0.936 0.002 . 2 . . . . . 30 LEU QD1 . 51942 2 200 . 1 . 1 30 30 LEU HD12 H 1 0.936 0.002 . 2 . . . . . 30 LEU QD1 . 51942 2 201 . 1 . 1 30 30 LEU HD13 H 1 0.936 0.002 . 2 . . . . . 30 LEU QD1 . 51942 2 202 . 1 . 1 30 30 LEU HD21 H 1 0.945 0.005 . 2 . . . . . 30 LEU QD2 . 51942 2 203 . 1 . 1 30 30 LEU HD22 H 1 0.945 0.005 . 2 . . . . . 30 LEU QD2 . 51942 2 204 . 1 . 1 30 30 LEU HD23 H 1 0.945 0.005 . 2 . . . . . 30 LEU QD2 . 51942 2 205 . 1 . 1 30 30 LEU CA C 13 56.248 0.000 . 1 . . . . . 30 LEU CA . 51942 2 206 . 1 . 1 30 30 LEU CB C 13 40.873 0.000 . 1 . . . . . 30 LEU CB . 51942 2 207 . 1 . 1 30 30 LEU CG C 13 26.986 0.000 . 1 . . . . . 30 LEU CG . 51942 2 208 . 1 . 1 30 30 LEU CD1 C 13 23.593 0.000 . 1 . . . . . 30 LEU CD1 . 51942 2 209 . 1 . 1 30 30 LEU CD2 C 13 24.862 0.000 . 1 . . . . . 30 LEU CD2 . 51942 2 210 . 1 . 1 31 31 GLY HA2 H 1 3.698 0.000 . 2 . . . . . 31 GLY HA2 . 51942 2 211 . 1 . 1 31 31 GLY HA3 H 1 4.143 0.000 . 2 . . . . . 31 GLY HA3 . 51942 2 212 . 1 . 1 31 31 GLY CA C 13 45.294 0.029 . 1 . . . . . 31 GLY CA . 51942 2 213 . 1 . 1 32 32 ARG HA H 1 4.618 0.004 . 1 . . . . . 32 ARG HA . 51942 2 214 . 1 . 1 32 32 ARG HB2 H 1 1.517 0.008 . 2 . . . . . 32 ARG HB2 . 51942 2 215 . 1 . 1 32 32 ARG HB3 H 1 1.601 0.004 . 2 . . . . . 32 ARG HB3 . 51942 2 216 . 1 . 1 32 32 ARG HG2 H 1 1.380 0.007 . 2 . . . . . 32 ARG HG2 . 51942 2 217 . 1 . 1 32 32 ARG HG3 H 1 1.525 0.006 . 2 . . . . . 32 ARG HG3 . 51942 2 218 . 1 . 1 32 32 ARG HD2 H 1 2.869 0.006 . 2 . . . . . 32 ARG HD2 . 51942 2 219 . 1 . 1 32 32 ARG HD3 H 1 2.869 0.006 . 2 . . . . . 32 ARG HD3 . 51942 2 220 . 1 . 1 32 32 ARG CA C 13 55.353 0.000 . 1 . . . . . 32 ARG CA . 51942 2 221 . 1 . 1 32 32 ARG CB C 13 32.757 0.032 . 1 . . . . . 32 ARG CB . 51942 2 222 . 1 . 1 32 32 ARG CG C 13 28.691 0.010 . 1 . . . . . 32 ARG CG . 51942 2 223 . 1 . 1 32 32 ARG CD C 13 43.450 0.000 . 1 . . . . . 32 ARG CD . 51942 2 224 . 1 . 1 33 33 THR HA H 1 4.374 0.004 . 1 . . . . . 33 THR HA . 51942 2 225 . 1 . 1 33 33 THR HB H 1 3.842 0.003 . 1 . . . . . 33 THR HB . 51942 2 226 . 1 . 1 33 33 THR HG21 H 1 1.104 0.003 . 1 . . . . . 33 THR QG2 . 51942 2 227 . 1 . 1 33 33 THR HG22 H 1 1.104 0.003 . 1 . . . . . 33 THR QG2 . 51942 2 228 . 1 . 1 33 33 THR HG23 H 1 1.104 0.003 . 1 . . . . . 33 THR QG2 . 51942 2 229 . 1 . 1 33 33 THR CA C 13 61.617 0.000 . 1 . . . . . 33 THR CA . 51942 2 230 . 1 . 1 33 33 THR CB C 13 71.313 0.000 . 1 . . . . . 33 THR CB . 51942 2 231 . 1 . 1 33 33 THR CG2 C 13 21.138 0.000 . 1 . . . . . 33 THR CG2 . 51942 2 232 . 1 . 1 34 34 CYS HA H 1 4.789 0.003 . 1 . . . . . 34 CYS HA . 51942 2 233 . 1 . 1 34 34 CYS HB2 H 1 3.120 0.001 . 2 . . . . . 34 CYS HB2 . 51942 2 234 . 1 . 1 34 34 CYS HB3 H 1 3.639 0.006 . 2 . . . . . 34 CYS HB3 . 51942 2 235 . 1 . 1 34 34 CYS CA C 13 56.456 0.000 . 1 . . . . . 34 CYS CA . 51942 2 236 . 1 . 1 34 34 CYS CB C 13 36.943 0.000 . 1 . . . . . 34 CYS CB . 51942 2 237 . 1 . 1 35 35 CYS H H 1 9.423 0.002 . 1 . . . . . 35 CYS H . 51942 2 238 . 1 . 1 35 35 CYS HA H 1 5.325 0.004 . 1 . . . . . 35 CYS HA . 51942 2 239 . 1 . 1 35 35 CYS HB2 H 1 2.578 0.006 . 2 . . . . . 35 CYS HB2 . 51942 2 240 . 1 . 1 35 35 CYS HB3 H 1 3.195 0.006 . 2 . . . . . 35 CYS HB3 . 51942 2 241 . 1 . 1 35 35 CYS CA C 13 53.909 0.000 . 1 . . . . . 35 CYS CA . 51942 2 242 . 1 . 1 35 35 CYS CB C 13 45.887 0.012 . 1 . . . . . 35 CYS CB . 51942 2 243 . 1 . 1 36 36 ARG HA H 1 4.169 0.004 . 1 . . . . . 36 ARG HA . 51942 2 244 . 1 . 1 36 36 ARG HB2 H 1 1.723 0.003 . 2 . . . . . 36 ARG HB2 . 51942 2 245 . 1 . 1 36 36 ARG HB3 H 1 1.815 0.009 . 2 . . . . . 36 ARG HB3 . 51942 2 246 . 1 . 1 36 36 ARG HG2 H 1 1.724 0.007 . 2 . . . . . 36 ARG HG2 . 51942 2 247 . 1 . 1 36 36 ARG HG3 H 1 1.724 0.007 . 2 . . . . . 36 ARG HG3 . 51942 2 248 . 1 . 1 36 36 ARG HD2 H 1 3.220 0.004 . 2 . . . . . 36 ARG HD2 . 51942 2 249 . 1 . 1 36 36 ARG HD3 H 1 3.274 0.005 . 2 . . . . . 36 ARG HD3 . 51942 2 250 . 1 . 1 36 36 ARG CA C 13 58.034 0.000 . 1 . . . . . 36 ARG CA . 51942 2 251 . 1 . 1 36 36 ARG CB C 13 30.920 0.001 . 1 . . . . . 36 ARG CB . 51942 2 252 . 1 . 1 36 36 ARG CG C 13 27.660 0.016 . 1 . . . . . 36 ARG CG . 51942 2 253 . 1 . 1 36 36 ARG CD C 13 43.414 0.006 . 1 . . . . . 36 ARG CD . 51942 2 254 . 1 . 1 37 37 ARG HA H 1 4.230 0.004 . 1 . . . . . 37 ARG HA . 51942 2 255 . 1 . 1 37 37 ARG HB2 H 1 1.668 0.003 . 2 . . . . . 37 ARG HB2 . 51942 2 256 . 1 . 1 37 37 ARG HB3 H 1 1.668 0.003 . 2 . . . . . 37 ARG HB3 . 51942 2 257 . 1 . 1 37 37 ARG HG2 H 1 1.479 0.003 . 2 . . . . . 37 ARG HG2 . 51942 2 258 . 1 . 1 37 37 ARG HG3 H 1 1.479 0.003 . 2 . . . . . 37 ARG HG3 . 51942 2 259 . 1 . 1 37 37 ARG HD2 H 1 3.084 0.003 . 2 . . . . . 37 ARG HD2 . 51942 2 260 . 1 . 1 37 37 ARG HD3 H 1 3.084 0.003 . 2 . . . . . 37 ARG HD3 . 51942 2 261 . 1 . 1 37 37 ARG CA C 13 56.964 0.000 . 1 . . . . . 37 ARG CA . 51942 2 262 . 1 . 1 37 37 ARG CB C 13 30.940 0.000 . 1 . . . . . 37 ARG CB . 51942 2 263 . 1 . 1 37 37 ARG CG C 13 27.591 0.000 . 1 . . . . . 37 ARG CG . 51942 2 264 . 1 . 1 37 37 ARG CD C 13 43.436 0.000 . 1 . . . . . 37 ARG CD . 51942 2 265 . 1 . 1 38 38 SER HA H 1 4.390 0.000 . 1 . . . . . 38 SER HA . 51942 2 266 . 1 . 1 38 38 SER HB2 H 1 3.786 0.000 . 2 . . . . . 38 SER HB2 . 51942 2 267 . 1 . 1 38 38 SER HB3 H 1 3.827 0.000 . 2 . . . . . 38 SER HB3 . 51942 2 268 . 1 . 1 38 38 SER CA C 13 58.027 0.000 . 1 . . . . . 38 SER CA . 51942 2 269 . 1 . 1 38 38 SER CB C 13 63.665 0.019 . 1 . . . . . 38 SER CB . 51942 2 270 . 1 . 1 39 39 TYR HA H 1 4.523 0.003 . 1 . . . . . 39 TYR HA . 51942 2 271 . 1 . 1 39 39 TYR HB2 H 1 2.919 0.007 . 2 . . . . . 39 TYR HB2 . 51942 2 272 . 1 . 1 39 39 TYR HB3 H 1 3.090 0.002 . 2 . . . . . 39 TYR HB3 . 51942 2 273 . 1 . 1 39 39 TYR HD1 H 1 7.142 0.001 . 1 . . . . . 39 TYR HD1 . 51942 2 274 . 1 . 1 39 39 TYR HD2 H 1 7.142 0.001 . 1 . . . . . 39 TYR HD2 . 51942 2 275 . 1 . 1 39 39 TYR CA C 13 57.686 0.000 . 1 . . . . . 39 TYR CA . 51942 2 276 . 1 . 1 39 39 TYR CB C 13 39.025 0.017 . 1 . . . . . 39 TYR CB . 51942 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51942 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name Chemical-shifts_H2O_05C _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 13 '2D 1H-1H TOCSY' . . . 51942 3 14 '2D 1H-1H NOESY' . . . 51942 3 15 '2D 1H-13C HSQC aliphatic' . . . 51942 3 16 '2D 1H-13C HSQC aromatic' . . . 51942 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51942 3 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 SER HA H 1 4.082 0.002 . 1 . . . . . 1 SER HA . 51942 3 2 . 1 . 1 1 1 SER HB2 H 1 3.914 0.001 . 2 . . . . . 1 SER HB2 . 51942 3 3 . 1 . 1 1 1 SER HB3 H 1 3.964 0.005 . 2 . . . . . 1 SER HB3 . 51942 3 4 . 1 . 1 1 1 SER CA C 13 57.222 0.000 . 1 . . . . . 1 SER CA . 51942 3 5 . 1 . 1 1 1 SER CB C 13 63.055 0.002 . 1 . . . . . 1 SER CB . 51942 3 6 . 1 . 1 2 2 TYR H H 1 8.779 0.000 . 1 . . . . . 2 TYR H . 51942 3 7 . 1 . 1 2 2 TYR HA H 1 4.737 0.001 . 1 . . . . . 2 TYR HA . 51942 3 8 . 1 . 1 2 2 TYR HB2 H 1 2.978 0.002 . 2 . . . . . 2 TYR HB2 . 51942 3 9 . 1 . 1 2 2 TYR HB3 H 1 2.978 0.002 . 2 . . . . . 2 TYR HB3 . 51942 3 10 . 1 . 1 2 2 TYR HD1 H 1 7.104 0.003 . 1 . . . . . 2 TYR HD1 . 51942 3 11 . 1 . 1 2 2 TYR HD2 H 1 7.104 0.003 . 1 . . . . . 2 TYR HD2 . 51942 3 12 . 1 . 1 2 2 TYR HE1 H 1 6.784 0.004 . 1 . . . . . 2 TYR HE1 . 51942 3 13 . 1 . 1 2 2 TYR HE2 H 1 6.784 0.004 . 1 . . . . . 2 TYR HE2 . 51942 3 14 . 1 . 1 2 2 TYR CB C 13 38.941 0.000 . 1 . . . . . 2 TYR CB . 51942 3 15 . 1 . 1 2 2 TYR CD1 C 13 133.173 0.000 . 1 . . . . . 2 TYR CD1 . 51942 3 16 . 1 . 1 2 2 TYR CD2 C 13 133.173 0.000 . 1 . . . . . 2 TYR CD2 . 51942 3 17 . 1 . 1 2 2 TYR CE1 C 13 118.205 0.000 . 1 . . . . . 2 TYR CE1 . 51942 3 18 . 1 . 1 2 2 TYR CE2 C 13 118.205 0.000 . 1 . . . . . 2 TYR CE2 . 51942 3 19 . 1 . 1 3 3 VAL H H 1 8.360 0.002 . 1 . . . . . 3 VAL H . 51942 3 20 . 1 . 1 3 3 VAL HA H 1 4.108 0.002 . 1 . . . . . 3 VAL HA . 51942 3 21 . 1 . 1 3 3 VAL HB H 1 2.080 0.002 . 1 . . . . . 3 VAL HB . 51942 3 22 . 1 . 1 3 3 VAL HG11 H 1 0.940 0.004 . 2 . . . . . 3 VAL QG1 . 51942 3 23 . 1 . 1 3 3 VAL HG12 H 1 0.940 0.004 . 2 . . . . . 3 VAL QG1 . 51942 3 24 . 1 . 1 3 3 VAL HG13 H 1 0.940 0.004 . 2 . . . . . 3 VAL QG1 . 51942 3 25 . 1 . 1 3 3 VAL HG21 H 1 0.944 0.002 . 2 . . . . . 3 VAL QG2 . 51942 3 26 . 1 . 1 3 3 VAL HG22 H 1 0.944 0.002 . 2 . . . . . 3 VAL QG2 . 51942 3 27 . 1 . 1 3 3 VAL HG23 H 1 0.944 0.002 . 2 . . . . . 3 VAL QG2 . 51942 3 28 . 1 . 1 3 3 VAL CA C 13 62.642 0.000 . 1 . . . . . 3 VAL CA . 51942 3 29 . 1 . 1 3 3 VAL CB C 13 32.906 0.000 . 1 . . . . . 3 VAL CB . 51942 3 30 . 1 . 1 3 3 VAL CG1 C 13 20.354 0.000 . 1 . . . . . 3 VAL CG1 . 51942 3 31 . 1 . 1 3 3 VAL CG2 C 13 21.106 0.000 . 1 . . . . . 3 VAL CG2 . 51942 3 32 . 1 . 1 4 4 GLY H H 1 7.899 0.001 . 1 . . . . . 4 GLY H . 51942 3 33 . 1 . 1 4 4 GLY HA2 H 1 3.913 0.002 . 2 . . . . . 4 GLY HA2 . 51942 3 34 . 1 . 1 4 4 GLY HA3 H 1 4.051 0.001 . 2 . . . . . 4 GLY HA3 . 51942 3 35 . 1 . 1 4 4 GLY CA C 13 44.665 0.006 . 1 . . . . . 4 GLY CA . 51942 3 36 . 1 . 1 5 5 ASP H H 1 8.352 0.002 . 1 . . . . . 5 ASP H . 51942 3 37 . 1 . 1 5 5 ASP HA H 1 4.656 0.002 . 1 . . . . . 5 ASP HA . 51942 3 38 . 1 . 1 5 5 ASP HB2 H 1 2.682 0.003 . 2 . . . . . 5 ASP HB2 . 51942 3 39 . 1 . 1 5 5 ASP HB3 H 1 2.902 0.002 . 2 . . . . . 5 ASP HB3 . 51942 3 40 . 1 . 1 5 5 ASP CB C 13 41.900 0.018 . 1 . . . . . 5 ASP CB . 51942 3 41 . 1 . 1 6 6 CYS H H 1 8.786 0.001 . 1 . . . . . 6 CYS H . 51942 3 42 . 1 . 1 6 6 CYS HA H 1 3.850 0.003 . 1 . . . . . 6 CYS HA . 51942 3 43 . 1 . 1 6 6 CYS HB2 H 1 2.841 0.002 . 2 . . . . . 6 CYS HB2 . 51942 3 44 . 1 . 1 6 6 CYS HB3 H 1 2.940 0.003 . 2 . . . . . 6 CYS HB3 . 51942 3 45 . 1 . 1 6 6 CYS CA C 13 59.951 0.000 . 1 . . . . . 6 CYS CA . 51942 3 46 . 1 . 1 6 6 CYS CB C 13 39.444 0.008 . 1 . . . . . 6 CYS CB . 51942 3 47 . 1 . 1 7 7 GLY H H 1 8.663 0.002 . 1 . . . . . 7 GLY H . 51942 3 48 . 1 . 1 7 7 GLY HA2 H 1 3.770 0.001 . 2 . . . . . 7 GLY HA2 . 51942 3 49 . 1 . 1 7 7 GLY HA3 H 1 4.348 0.003 . 2 . . . . . 7 GLY HA3 . 51942 3 50 . 1 . 1 7 7 GLY CA C 13 46.372 0.012 . 1 . . . . . 7 GLY CA . 51942 3 51 . 1 . 1 8 8 SER H H 1 8.121 0.001 . 1 . . . . . 8 SER H . 51942 3 52 . 1 . 1 8 8 SER HA H 1 4.442 0.003 . 1 . . . . . 8 SER HA . 51942 3 53 . 1 . 1 8 8 SER HB2 H 1 3.881 0.003 . 2 . . . . . 8 SER HB2 . 51942 3 54 . 1 . 1 8 8 SER HB3 H 1 3.881 0.003 . 2 . . . . . 8 SER HB3 . 51942 3 55 . 1 . 1 8 8 SER CA C 13 60.016 0.000 . 1 . . . . . 8 SER CA . 51942 3 56 . 1 . 1 8 8 SER CB C 13 62.772 0.000 . 1 . . . . . 8 SER CB . 51942 3 57 . 1 . 1 9 9 ASN H H 1 7.297 0.002 . 1 . . . . . 9 ASN H . 51942 3 58 . 1 . 1 9 9 ASN HA H 1 4.736 0.003 . 1 . . . . . 9 ASN HA . 51942 3 59 . 1 . 1 9 9 ASN HB2 H 1 1.551 0.004 . 2 . . . . . 9 ASN HB2 . 51942 3 60 . 1 . 1 9 9 ASN HB3 H 1 2.437 0.003 . 2 . . . . . 9 ASN HB3 . 51942 3 61 . 1 . 1 9 9 ASN HD21 H 1 6.940 0.000 . 2 . . . . . 9 ASN HD21 . 51942 3 62 . 1 . 1 9 9 ASN HD22 H 1 7.220 0.000 . 2 . . . . . 9 ASN HD22 . 51942 3 63 . 1 . 1 9 9 ASN CB C 13 40.035 0.011 . 1 . . . . . 9 ASN CB . 51942 3 64 . 1 . 1 10 10 GLY H H 1 7.838 0.001 . 1 . . . . . 10 GLY H . 51942 3 65 . 1 . 1 10 10 GLY HA2 H 1 3.732 0.004 . 2 . . . . . 10 GLY HA2 . 51942 3 66 . 1 . 1 10 10 GLY HA3 H 1 4.149 0.003 . 2 . . . . . 10 GLY HA3 . 51942 3 67 . 1 . 1 10 10 GLY CA C 13 46.025 0.019 . 1 . . . . . 10 GLY CA . 51942 3 68 . 1 . 1 11 11 GLY H H 1 7.962 0.001 . 1 . . . . . 11 GLY H . 51942 3 69 . 1 . 1 11 11 GLY HA2 H 1 3.326 0.002 . 2 . . . . . 11 GLY HA2 . 51942 3 70 . 1 . 1 11 11 GLY HA3 H 1 4.899 0.002 . 2 . . . . . 11 GLY HA3 . 51942 3 71 . 1 . 1 11 11 GLY CA C 13 44.146 0.000 . 1 . . . . . 11 GLY CA . 51942 3 72 . 1 . 1 12 12 SER H H 1 8.605 0.001 . 1 . . . . . 12 SER H . 51942 3 73 . 1 . 1 12 12 SER HA H 1 4.525 0.003 . 1 . . . . . 12 SER HA . 51942 3 74 . 1 . 1 12 12 SER HB2 H 1 3.623 0.002 . 2 . . . . . 12 SER HB2 . 51942 3 75 . 1 . 1 12 12 SER HB3 H 1 3.698 0.004 . 2 . . . . . 12 SER HB3 . 51942 3 76 . 1 . 1 12 12 SER CA C 13 57.327 0.000 . 1 . . . . . 12 SER CA . 51942 3 77 . 1 . 1 12 12 SER CB C 13 65.921 0.002 . 1 . . . . . 12 SER CB . 51942 3 78 . 1 . 1 13 13 CYS H H 1 9.075 0.001 . 1 . . . . . 13 CYS H . 51942 3 79 . 1 . 1 13 13 CYS HA H 1 5.241 0.002 . 1 . . . . . 13 CYS HA . 51942 3 80 . 1 . 1 13 13 CYS HB2 H 1 2.601 0.003 . 2 . . . . . 13 CYS HB2 . 51942 3 81 . 1 . 1 13 13 CYS HB3 H 1 3.011 0.003 . 2 . . . . . 13 CYS HB3 . 51942 3 82 . 1 . 1 13 13 CYS CB C 13 38.653 0.027 . 1 . . . . . 13 CYS CB . 51942 3 83 . 1 . 1 14 14 VAL H H 1 9.266 0.003 . 1 . . . . . 14 VAL H . 51942 3 84 . 1 . 1 14 14 VAL HA H 1 4.924 0.001 . 1 . . . . . 14 VAL HA . 51942 3 85 . 1 . 1 14 14 VAL HB H 1 2.382 0.002 . 1 . . . . . 14 VAL HB . 51942 3 86 . 1 . 1 14 14 VAL HG11 H 1 0.914 0.003 . 2 . . . . . 14 VAL QG1 . 51942 3 87 . 1 . 1 14 14 VAL HG12 H 1 0.914 0.003 . 2 . . . . . 14 VAL QG1 . 51942 3 88 . 1 . 1 14 14 VAL HG13 H 1 0.914 0.003 . 2 . . . . . 14 VAL QG1 . 51942 3 89 . 1 . 1 14 14 VAL HG21 H 1 0.977 0.003 . 2 . . . . . 14 VAL QG2 . 51942 3 90 . 1 . 1 14 14 VAL HG22 H 1 0.977 0.003 . 2 . . . . . 14 VAL QG2 . 51942 3 91 . 1 . 1 14 14 VAL HG23 H 1 0.977 0.003 . 2 . . . . . 14 VAL QG2 . 51942 3 92 . 1 . 1 14 14 VAL CB C 13 35.422 0.000 . 1 . . . . . 14 VAL CB . 51942 3 93 . 1 . 1 14 14 VAL CG1 C 13 21.528 0.000 . 1 . . . . . 14 VAL CG1 . 51942 3 94 . 1 . 1 14 14 VAL CG2 C 13 17.889 0.000 . 1 . . . . . 14 VAL CG2 . 51942 3 95 . 1 . 1 15 15 SER H H 1 9.269 0.001 . 1 . . . . . 15 SER H . 51942 3 96 . 1 . 1 15 15 SER HA H 1 4.840 0.001 . 1 . . . . . 15 SER HA . 51942 3 97 . 1 . 1 15 15 SER HB2 H 1 3.756 0.003 . 2 . . . . . 15 SER HB2 . 51942 3 98 . 1 . 1 15 15 SER HB3 H 1 4.032 0.004 . 2 . . . . . 15 SER HB3 . 51942 3 99 . 1 . 1 15 15 SER CB C 13 64.022 0.002 . 1 . . . . . 15 SER CB . 51942 3 100 . 1 . 1 16 16 SER H H 1 7.318 0.001 . 1 . . . . . 16 SER H . 51942 3 101 . 1 . 1 16 16 SER HA H 1 4.492 0.003 . 1 . . . . . 16 SER HA . 51942 3 102 . 1 . 1 16 16 SER HB2 H 1 3.898 0.003 . 2 . . . . . 16 SER HB2 . 51942 3 103 . 1 . 1 16 16 SER HB3 H 1 4.131 0.003 . 2 . . . . . 16 SER HB3 . 51942 3 104 . 1 . 1 16 16 SER CA C 13 56.419 0.000 . 1 . . . . . 16 SER CA . 51942 3 105 . 1 . 1 16 16 SER CB C 13 64.320 0.007 . 1 . . . . . 16 SER CB . 51942 3 106 . 1 . 1 17 17 TYR H H 1 8.613 0.000 . 1 . . . . . 17 TYR H . 51942 3 107 . 1 . 1 17 17 TYR HA H 1 4.200 0.002 . 1 . . . . . 17 TYR HA . 51942 3 108 . 1 . 1 17 17 TYR HB2 H 1 2.729 0.002 . 2 . . . . . 17 TYR HB2 . 51942 3 109 . 1 . 1 17 17 TYR HB3 H 1 3.136 0.002 . 2 . . . . . 17 TYR HB3 . 51942 3 110 . 1 . 1 17 17 TYR HD1 H 1 7.048 0.002 . 1 . . . . . 17 TYR HD1 . 51942 3 111 . 1 . 1 17 17 TYR HD2 H 1 7.048 0.002 . 1 . . . . . 17 TYR HD2 . 51942 3 112 . 1 . 1 17 17 TYR HE1 H 1 6.738 0.003 . 1 . . . . . 17 TYR HE1 . 51942 3 113 . 1 . 1 17 17 TYR HE2 H 1 6.738 0.003 . 1 . . . . . 17 TYR HE2 . 51942 3 114 . 1 . 1 17 17 TYR CA C 13 59.454 0.000 . 1 . . . . . 17 TYR CA . 51942 3 115 . 1 . 1 17 17 TYR CB C 13 38.309 0.005 . 1 . . . . . 17 TYR CB . 51942 3 116 . 1 . 1 17 17 TYR CD1 C 13 133.198 0.000 . 1 . . . . . 17 TYR CD1 . 51942 3 117 . 1 . 1 17 17 TYR CD2 C 13 133.198 0.000 . 1 . . . . . 17 TYR CD2 . 51942 3 118 . 1 . 1 17 17 TYR CE1 C 13 117.837 0.000 . 1 . . . . . 17 TYR CE1 . 51942 3 119 . 1 . 1 17 17 TYR CE2 C 13 117.837 0.000 . 1 . . . . . 17 TYR CE2 . 51942 3 120 . 1 . 1 18 18 CYS H H 1 8.436 0.002 . 1 . . . . . 18 CYS H . 51942 3 121 . 1 . 1 18 18 CYS HA H 1 4.955 0.001 . 1 . . . . . 18 CYS HA . 51942 3 122 . 1 . 1 18 18 CYS HB2 H 1 2.289 0.002 . 2 . . . . . 18 CYS HB2 . 51942 3 123 . 1 . 1 18 18 CYS HB3 H 1 2.895 0.006 . 2 . . . . . 18 CYS HB3 . 51942 3 124 . 1 . 1 18 18 CYS CB C 13 42.193 0.009 . 1 . . . . . 18 CYS CB . 51942 3 125 . 1 . 1 19 19 PRO HA H 1 4.151 0.002 . 1 . . . . . 19 PRO HA . 51942 3 126 . 1 . 1 19 19 PRO HB2 H 1 1.853 0.003 . 2 . . . . . 19 PRO HB2 . 51942 3 127 . 1 . 1 19 19 PRO HB3 H 1 2.458 0.002 . 2 . . . . . 19 PRO HB3 . 51942 3 128 . 1 . 1 19 19 PRO HG2 H 1 1.976 0.002 . 2 . . . . . 19 PRO HG2 . 51942 3 129 . 1 . 1 19 19 PRO HG3 H 1 2.065 0.004 . 2 . . . . . 19 PRO HG3 . 51942 3 130 . 1 . 1 19 19 PRO HD2 H 1 3.425 0.006 . 2 . . . . . 19 PRO HD2 . 51942 3 131 . 1 . 1 19 19 PRO HD3 H 1 3.669 0.005 . 2 . . . . . 19 PRO HD3 . 51942 3 132 . 1 . 1 19 19 PRO CA C 13 62.900 0.000 . 1 . . . . . 19 PRO CA . 51942 3 133 . 1 . 1 19 19 PRO CB C 13 32.285 0.006 . 1 . . . . . 19 PRO CB . 51942 3 134 . 1 . 1 19 19 PRO CG C 13 27.615 0.007 . 1 . . . . . 19 PRO CG . 51942 3 135 . 1 . 1 19 19 PRO CD C 13 51.315 0.001 . 1 . . . . . 19 PRO CD . 51942 3 136 . 1 . 1 20 20 TYR H H 1 8.594 0.002 . 1 . . . . . 20 TYR H . 51942 3 137 . 1 . 1 20 20 TYR HA H 1 3.717 0.003 . 1 . . . . . 20 TYR HA . 51942 3 138 . 1 . 1 20 20 TYR HB2 H 1 2.972 0.002 . 2 . . . . . 20 TYR HB2 . 51942 3 139 . 1 . 1 20 20 TYR HB3 H 1 3.058 0.003 . 2 . . . . . 20 TYR HB3 . 51942 3 140 . 1 . 1 20 20 TYR HD1 H 1 7.127 0.003 . 1 . . . . . 20 TYR HD1 . 51942 3 141 . 1 . 1 20 20 TYR HD2 H 1 7.127 0.003 . 1 . . . . . 20 TYR HD2 . 51942 3 142 . 1 . 1 20 20 TYR HE1 H 1 6.868 0.004 . 1 . . . . . 20 TYR HE1 . 51942 3 143 . 1 . 1 20 20 TYR HE2 H 1 6.868 0.004 . 1 . . . . . 20 TYR HE2 . 51942 3 144 . 1 . 1 20 20 TYR CA C 13 62.682 0.000 . 1 . . . . . 20 TYR CA . 51942 3 145 . 1 . 1 20 20 TYR CB C 13 38.506 0.003 . 1 . . . . . 20 TYR CB . 51942 3 146 . 1 . 1 20 20 TYR CD1 C 13 132.785 0.000 . 1 . . . . . 20 TYR CD1 . 51942 3 147 . 1 . 1 20 20 TYR CD2 C 13 132.785 0.000 . 1 . . . . . 20 TYR CD2 . 51942 3 148 . 1 . 1 20 20 TYR CE1 C 13 118.492 0.000 . 1 . . . . . 20 TYR CE1 . 51942 3 149 . 1 . 1 20 20 TYR CE2 C 13 118.492 0.000 . 1 . . . . . 20 TYR CE2 . 51942 3 150 . 1 . 1 21 21 GLY H H 1 9.071 0.001 . 1 . . . . . 21 GLY H . 51942 3 151 . 1 . 1 21 21 GLY HA2 H 1 3.877 0.004 . 2 . . . . . 21 GLY HA2 . 51942 3 152 . 1 . 1 21 21 GLY HA3 H 1 3.877 0.004 . 2 . . . . . 21 GLY HA3 . 51942 3 153 . 1 . 1 21 21 GLY CA C 13 45.817 0.000 . 1 . . . . . 21 GLY CA . 51942 3 154 . 1 . 1 22 22 ASN H H 1 8.196 0.002 . 1 . . . . . 22 ASN H . 51942 3 155 . 1 . 1 22 22 ASN HA H 1 4.864 0.004 . 1 . . . . . 22 ASN HA . 51942 3 156 . 1 . 1 22 22 ASN HB2 H 1 2.587 0.003 . 2 . . . . . 22 ASN HB2 . 51942 3 157 . 1 . 1 22 22 ASN HB3 H 1 3.133 0.002 . 2 . . . . . 22 ASN HB3 . 51942 3 158 . 1 . 1 22 22 ASN HD21 H 1 6.969 0.001 . 2 . . . . . 22 ASN HD21 . 51942 3 159 . 1 . 1 22 22 ASN HD22 H 1 7.136 0.002 . 2 . . . . . 22 ASN HD22 . 51942 3 160 . 1 . 1 22 22 ASN CB C 13 39.611 0.009 . 1 . . . . . 22 ASN CB . 51942 3 161 . 1 . 1 23 23 ARG H H 1 7.297 0.001 . 1 . . . . . 23 ARG H . 51942 3 162 . 1 . 1 23 23 ARG HA H 1 4.610 0.001 . 1 . . . . . 23 ARG HA . 51942 3 163 . 1 . 1 23 23 ARG HB2 H 1 1.676 0.006 . 2 . . . . . 23 ARG HB2 . 51942 3 164 . 1 . 1 23 23 ARG HB3 H 1 1.821 0.004 . 2 . . . . . 23 ARG HB3 . 51942 3 165 . 1 . 1 23 23 ARG HG2 H 1 1.255 0.005 . 2 . . . . . 23 ARG HG2 . 51942 3 166 . 1 . 1 23 23 ARG HG3 H 1 1.683 0.001 . 2 . . . . . 23 ARG HG3 . 51942 3 167 . 1 . 1 23 23 ARG HD2 H 1 2.907 0.002 . 2 . . . . . 23 ARG HD2 . 51942 3 168 . 1 . 1 23 23 ARG HD3 H 1 3.132 0.002 . 2 . . . . . 23 ARG HD3 . 51942 3 169 . 1 . 1 23 23 ARG HE H 1 6.673 0.001 . 1 . . . . . 23 ARG HE . 51942 3 170 . 1 . 1 23 23 ARG CB C 13 30.462 0.003 . 1 . . . . . 23 ARG CB . 51942 3 171 . 1 . 1 23 23 ARG CG C 13 28.264 0.000 . 1 . . . . . 23 ARG CG . 51942 3 172 . 1 . 1 23 23 ARG CD C 13 43.782 0.005 . 1 . . . . . 23 ARG CD . 51942 3 173 . 1 . 1 24 24 LEU H H 1 8.508 0.002 . 1 . . . . . 24 LEU H . 51942 3 174 . 1 . 1 24 24 LEU HA H 1 4.669 0.003 . 1 . . . . . 24 LEU HA . 51942 3 175 . 1 . 1 24 24 LEU HB2 H 1 1.499 0.004 . 2 . . . . . 24 LEU HB2 . 51942 3 176 . 1 . 1 24 24 LEU HB3 H 1 1.601 0.004 . 2 . . . . . 24 LEU HB3 . 51942 3 177 . 1 . 1 24 24 LEU HG H 1 1.555 0.004 . 1 . . . . . 24 LEU HG . 51942 3 178 . 1 . 1 24 24 LEU HD11 H 1 0.788 0.002 . 2 . . . . . 24 LEU QD1 . 51942 3 179 . 1 . 1 24 24 LEU HD12 H 1 0.788 0.002 . 2 . . . . . 24 LEU QD1 . 51942 3 180 . 1 . 1 24 24 LEU HD13 H 1 0.788 0.002 . 2 . . . . . 24 LEU QD1 . 51942 3 181 . 1 . 1 24 24 LEU HD21 H 1 0.891 0.002 . 2 . . . . . 24 LEU QD2 . 51942 3 182 . 1 . 1 24 24 LEU HD22 H 1 0.891 0.002 . 2 . . . . . 24 LEU QD2 . 51942 3 183 . 1 . 1 24 24 LEU HD23 H 1 0.891 0.002 . 2 . . . . . 24 LEU QD2 . 51942 3 184 . 1 . 1 24 24 LEU CB C 13 45.342 0.009 . 1 . . . . . 24 LEU CB . 51942 3 185 . 1 . 1 24 24 LEU CG C 13 26.926 0.000 . 1 . . . . . 24 LEU CG . 51942 3 186 . 1 . 1 24 24 LEU CD1 C 13 25.487 0.000 . 1 . . . . . 24 LEU CD1 . 51942 3 187 . 1 . 1 24 24 LEU CD2 C 13 22.831 0.000 . 1 . . . . . 24 LEU CD2 . 51942 3 188 . 1 . 1 25 25 ASN H H 1 8.831 0.000 . 1 . . . . . 25 ASN H . 51942 3 189 . 1 . 1 25 25 ASN HA H 1 4.641 0.001 . 1 . . . . . 25 ASN HA . 51942 3 190 . 1 . 1 25 25 ASN HB2 H 1 2.325 0.003 . 2 . . . . . 25 ASN HB2 . 51942 3 191 . 1 . 1 25 25 ASN HB3 H 1 2.494 0.005 . 2 . . . . . 25 ASN HB3 . 51942 3 192 . 1 . 1 25 25 ASN HD21 H 1 6.836 0.001 . 2 . . . . . 25 ASN HD21 . 51942 3 193 . 1 . 1 25 25 ASN HD22 H 1 7.387 0.000 . 2 . . . . . 25 ASN HD22 . 51942 3 194 . 1 . 1 25 25 ASN CB C 13 36.571 0.013 . 1 . . . . . 25 ASN CB . 51942 3 195 . 1 . 1 26 26 TYR H H 1 7.316 0.001 . 1 . . . . . 26 TYR H . 51942 3 196 . 1 . 1 26 26 TYR HA H 1 4.669 0.002 . 1 . . . . . 26 TYR HA . 51942 3 197 . 1 . 1 26 26 TYR HB2 H 1 2.502 0.001 . 2 . . . . . 26 TYR HB2 . 51942 3 198 . 1 . 1 26 26 TYR HB3 H 1 3.084 0.003 . 2 . . . . . 26 TYR HB3 . 51942 3 199 . 1 . 1 26 26 TYR HD1 H 1 6.942 0.004 . 1 . . . . . 26 TYR HD1 . 51942 3 200 . 1 . 1 26 26 TYR HD2 H 1 6.942 0.004 . 1 . . . . . 26 TYR HD2 . 51942 3 201 . 1 . 1 26 26 TYR HE1 H 1 6.675 0.003 . 1 . . . . . 26 TYR HE1 . 51942 3 202 . 1 . 1 26 26 TYR HE2 H 1 6.675 0.003 . 1 . . . . . 26 TYR HE2 . 51942 3 203 . 1 . 1 26 26 TYR CB C 13 42.412 0.021 . 1 . . . . . 26 TYR CB . 51942 3 204 . 1 . 1 26 26 TYR CD1 C 13 133.022 0.000 . 1 . . . . . 26 TYR CD1 . 51942 3 205 . 1 . 1 26 26 TYR CD2 C 13 133.022 0.000 . 1 . . . . . 26 TYR CD2 . 51942 3 206 . 1 . 1 26 26 TYR CE1 C 13 117.960 0.000 . 1 . . . . . 26 TYR CE1 . 51942 3 207 . 1 . 1 26 26 TYR CE2 C 13 117.960 0.000 . 1 . . . . . 26 TYR CE2 . 51942 3 208 . 1 . 1 27 27 PHE H H 1 8.882 0.000 . 1 . . . . . 27 PHE H . 51942 3 209 . 1 . 1 27 27 PHE HA H 1 4.392 0.002 . 1 . . . . . 27 PHE HA . 51942 3 210 . 1 . 1 27 27 PHE HB2 H 1 2.888 0.004 . 2 . . . . . 27 PHE HB2 . 51942 3 211 . 1 . 1 27 27 PHE HB3 H 1 3.251 0.001 . 2 . . . . . 27 PHE HB3 . 51942 3 212 . 1 . 1 27 27 PHE HD1 H 1 7.211 0.002 . 1 . . . . . 27 PHE HD1 . 51942 3 213 . 1 . 1 27 27 PHE HD2 H 1 7.211 0.002 . 1 . . . . . 27 PHE HD2 . 51942 3 214 . 1 . 1 27 27 PHE HE1 H 1 7.321 0.004 . 1 . . . . . 27 PHE HE1 . 51942 3 215 . 1 . 1 27 27 PHE HE2 H 1 7.321 0.004 . 1 . . . . . 27 PHE HE2 . 51942 3 216 . 1 . 1 27 27 PHE HZ H 1 7.289 0.004 . 1 . . . . . 27 PHE HZ . 51942 3 217 . 1 . 1 27 27 PHE CA C 13 60.067 0.000 . 1 . . . . . 27 PHE CA . 51942 3 218 . 1 . 1 27 27 PHE CB C 13 40.157 0.001 . 1 . . . . . 27 PHE CB . 51942 3 219 . 1 . 1 27 27 PHE CD1 C 13 131.776 0.000 . 1 . . . . . 27 PHE CD1 . 51942 3 220 . 1 . 1 27 27 PHE CD2 C 13 131.776 0.000 . 1 . . . . . 27 PHE CD2 . 51942 3 221 . 1 . 1 27 27 PHE CE1 C 13 131.430 0.000 . 1 . . . . . 27 PHE CE1 . 51942 3 222 . 1 . 1 27 27 PHE CE2 C 13 131.430 0.000 . 1 . . . . . 27 PHE CE2 . 51942 3 223 . 1 . 1 27 27 PHE CZ C 13 129.802 0.000 . 1 . . . . . 27 PHE CZ . 51942 3 224 . 1 . 1 28 28 CYS H H 1 7.746 0.002 . 1 . . . . . 28 CYS H . 51942 3 225 . 1 . 1 28 28 CYS HA H 1 4.703 0.003 . 1 . . . . . 28 CYS HA . 51942 3 226 . 1 . 1 28 28 CYS HB2 H 1 2.408 0.002 . 2 . . . . . 28 CYS HB2 . 51942 3 227 . 1 . 1 28 28 CYS HB3 H 1 2.533 0.003 . 2 . . . . . 28 CYS HB3 . 51942 3 228 . 1 . 1 28 28 CYS CB C 13 43.398 0.002 . 1 . . . . . 28 CYS CB . 51942 3 229 . 1 . 1 29 29 PRO HA H 1 4.299 0.001 . 1 . . . . . 29 PRO HA . 51942 3 230 . 1 . 1 29 29 PRO HB2 H 1 1.859 0.004 . 2 . . . . . 29 PRO HB2 . 51942 3 231 . 1 . 1 29 29 PRO HB3 H 1 2.436 0.002 . 2 . . . . . 29 PRO HB3 . 51942 3 232 . 1 . 1 29 29 PRO HG2 H 1 1.928 0.002 . 2 . . . . . 29 PRO HG2 . 51942 3 233 . 1 . 1 29 29 PRO HG3 H 1 2.102 0.004 . 2 . . . . . 29 PRO HG3 . 51942 3 234 . 1 . 1 29 29 PRO HD2 H 1 3.432 0.004 . 2 . . . . . 29 PRO HD2 . 51942 3 235 . 1 . 1 29 29 PRO HD3 H 1 3.722 0.003 . 2 . . . . . 29 PRO HD3 . 51942 3 236 . 1 . 1 29 29 PRO CA C 13 62.255 0.000 . 1 . . . . . 29 PRO CA . 51942 3 237 . 1 . 1 29 29 PRO CB C 13 32.931 0.003 . 1 . . . . . 29 PRO CB . 51942 3 238 . 1 . 1 29 29 PRO CG C 13 27.380 0.001 . 1 . . . . . 29 PRO CG . 51942 3 239 . 1 . 1 29 29 PRO CD C 13 50.613 0.002 . 1 . . . . . 29 PRO CD . 51942 3 240 . 1 . 1 30 30 LEU H H 1 8.520 0.001 . 1 . . . . . 30 LEU H . 51942 3 241 . 1 . 1 30 30 LEU HA H 1 4.039 0.003 . 1 . . . . . 30 LEU HA . 51942 3 242 . 1 . 1 30 30 LEU HB2 H 1 1.610 0.001 . 2 . . . . . 30 LEU HB2 . 51942 3 243 . 1 . 1 30 30 LEU HB3 H 1 1.661 0.003 . 2 . . . . . 30 LEU HB3 . 51942 3 244 . 1 . 1 30 30 LEU HG H 1 1.607 0.008 . 1 . . . . . 30 LEU HG . 51942 3 245 . 1 . 1 30 30 LEU HD11 H 1 0.939 0.006 . 2 . . . . . 30 LEU QD1 . 51942 3 246 . 1 . 1 30 30 LEU HD12 H 1 0.939 0.006 . 2 . . . . . 30 LEU QD1 . 51942 3 247 . 1 . 1 30 30 LEU HD13 H 1 0.939 0.006 . 2 . . . . . 30 LEU QD1 . 51942 3 248 . 1 . 1 30 30 LEU HD21 H 1 0.947 0.000 . 2 . . . . . 30 LEU QD2 . 51942 3 249 . 1 . 1 30 30 LEU HD22 H 1 0.947 0.000 . 2 . . . . . 30 LEU QD2 . 51942 3 250 . 1 . 1 30 30 LEU HD23 H 1 0.947 0.000 . 2 . . . . . 30 LEU QD2 . 51942 3 251 . 1 . 1 30 30 LEU CA C 13 56.257 0.000 . 1 . . . . . 30 LEU CA . 51942 3 252 . 1 . 1 30 30 LEU CB C 13 40.881 0.003 . 1 . . . . . 30 LEU CB . 51942 3 253 . 1 . 1 30 30 LEU CG C 13 26.943 0.000 . 1 . . . . . 30 LEU CG . 51942 3 254 . 1 . 1 30 30 LEU CD1 C 13 23.648 0.000 . 1 . . . . . 30 LEU CD1 . 51942 3 255 . 1 . 1 30 30 LEU CD2 C 13 24.847 0.000 . 1 . . . . . 30 LEU CD2 . 51942 3 256 . 1 . 1 31 31 GLY H H 1 8.963 0.001 . 1 . . . . . 31 GLY H . 51942 3 257 . 1 . 1 31 31 GLY HA2 H 1 3.684 0.005 . 2 . . . . . 31 GLY HA2 . 51942 3 258 . 1 . 1 31 31 GLY HA3 H 1 4.165 0.002 . 2 . . . . . 31 GLY HA3 . 51942 3 259 . 1 . 1 31 31 GLY CA C 13 45.203 0.001 . 1 . . . . . 31 GLY CA . 51942 3 260 . 1 . 1 32 32 ARG H H 1 7.761 0.002 . 1 . . . . . 32 ARG H . 51942 3 261 . 1 . 1 32 32 ARG HA H 1 4.662 0.004 . 1 . . . . . 32 ARG HA . 51942 3 262 . 1 . 1 32 32 ARG HB2 H 1 1.476 0.004 . 2 . . . . . 32 ARG HB2 . 51942 3 263 . 1 . 1 32 32 ARG HB3 H 1 1.606 0.003 . 2 . . . . . 32 ARG HB3 . 51942 3 264 . 1 . 1 32 32 ARG HG2 H 1 1.352 0.004 . 2 . . . . . 32 ARG HG2 . 51942 3 265 . 1 . 1 32 32 ARG HG3 H 1 1.495 0.006 . 2 . . . . . 32 ARG HG3 . 51942 3 266 . 1 . 1 32 32 ARG HD2 H 1 2.860 0.005 . 2 . . . . . 32 ARG HD2 . 51942 3 267 . 1 . 1 32 32 ARG HD3 H 1 2.860 0.005 . 2 . . . . . 32 ARG HD3 . 51942 3 268 . 1 . 1 32 32 ARG HE H 1 7.117 0.001 . 1 . . . . . 32 ARG HE . 51942 3 269 . 1 . 1 32 32 ARG CB C 13 32.895 0.001 . 1 . . . . . 32 ARG CB . 51942 3 270 . 1 . 1 32 32 ARG CG C 13 28.695 0.004 . 1 . . . . . 32 ARG CG . 51942 3 271 . 1 . 1 32 32 ARG CD C 13 43.514 0.000 . 1 . . . . . 32 ARG CD . 51942 3 272 . 1 . 1 33 33 THR H H 1 8.732 0.002 . 1 . . . . . 33 THR H . 51942 3 273 . 1 . 1 33 33 THR HA H 1 4.401 0.002 . 1 . . . . . 33 THR HA . 51942 3 274 . 1 . 1 33 33 THR HB H 1 3.860 0.002 . 1 . . . . . 33 THR HB . 51942 3 275 . 1 . 1 33 33 THR HG21 H 1 1.099 0.002 . 1 . . . . . 33 THR QG2 . 51942 3 276 . 1 . 1 33 33 THR HG22 H 1 1.099 0.002 . 1 . . . . . 33 THR QG2 . 51942 3 277 . 1 . 1 33 33 THR HG23 H 1 1.099 0.002 . 1 . . . . . 33 THR QG2 . 51942 3 278 . 1 . 1 33 33 THR CA C 13 61.493 0.000 . 1 . . . . . 33 THR CA . 51942 3 279 . 1 . 1 33 33 THR CB C 13 71.438 0.000 . 1 . . . . . 33 THR CB . 51942 3 280 . 1 . 1 33 33 THR CG2 C 13 21.050 0.000 . 1 . . . . . 33 THR CG2 . 51942 3 281 . 1 . 1 34 34 CYS H H 1 9.180 0.001 . 1 . . . . . 34 CYS H . 51942 3 282 . 1 . 1 34 34 CYS HA H 1 4.763 0.001 . 1 . . . . . 34 CYS HA . 51942 3 283 . 1 . 1 34 34 CYS HB2 H 1 3.127 0.002 . 2 . . . . . 34 CYS HB2 . 51942 3 284 . 1 . 1 34 34 CYS HB3 H 1 3.687 0.003 . 2 . . . . . 34 CYS HB3 . 51942 3 285 . 1 . 1 34 34 CYS CB C 13 37.105 0.001 . 1 . . . . . 34 CYS CB . 51942 3 286 . 1 . 1 35 35 CYS H H 1 9.444 0.002 . 1 . . . . . 35 CYS H . 51942 3 287 . 1 . 1 35 35 CYS HA H 1 5.326 0.001 . 1 . . . . . 35 CYS HA . 51942 3 288 . 1 . 1 35 35 CYS HB2 H 1 2.561 0.003 . 2 . . . . . 35 CYS HB2 . 51942 3 289 . 1 . 1 35 35 CYS HB3 H 1 3.208 0.003 . 2 . . . . . 35 CYS HB3 . 51942 3 290 . 1 . 1 35 35 CYS CB C 13 45.651 0.005 . 1 . . . . . 35 CYS CB . 51942 3 291 . 1 . 1 36 36 ARG H H 1 9.457 0.002 . 1 . . . . . 36 ARG H . 51942 3 292 . 1 . 1 36 36 ARG HA H 1 4.142 0.002 . 1 . . . . . 36 ARG HA . 51942 3 293 . 1 . 1 36 36 ARG HB2 H 1 1.734 0.002 . 2 . . . . . 36 ARG HB2 . 51942 3 294 . 1 . 1 36 36 ARG HB3 H 1 1.800 0.005 . 2 . . . . . 36 ARG HB3 . 51942 3 295 . 1 . 1 36 36 ARG HG2 H 1 1.734 0.002 . 2 . . . . . 36 ARG HG2 . 51942 3 296 . 1 . 1 36 36 ARG HG3 H 1 1.734 0.002 . 2 . . . . . 36 ARG HG3 . 51942 3 297 . 1 . 1 36 36 ARG HD2 H 1 3.219 0.003 . 2 . . . . . 36 ARG HD2 . 51942 3 298 . 1 . 1 36 36 ARG HD3 H 1 3.297 0.002 . 2 . . . . . 36 ARG HD3 . 51942 3 299 . 1 . 1 36 36 ARG HE H 1 7.260 0.001 . 1 . . . . . 36 ARG HE . 51942 3 300 . 1 . 1 36 36 ARG CA C 13 58.200 0.000 . 1 . . . . . 36 ARG CA . 51942 3 301 . 1 . 1 36 36 ARG CB C 13 30.921 0.001 . 1 . . . . . 36 ARG CB . 51942 3 302 . 1 . 1 36 36 ARG CG C 13 27.664 0.000 . 1 . . . . . 36 ARG CG . 51942 3 303 . 1 . 1 36 36 ARG CD C 13 43.382 0.000 . 1 . . . . . 36 ARG CD . 51942 3 304 . 1 . 1 37 37 ARG H H 1 8.570 0.001 . 1 . . . . . 37 ARG H . 51942 3 305 . 1 . 1 37 37 ARG HA H 1 4.215 0.002 . 1 . . . . . 37 ARG HA . 51942 3 306 . 1 . 1 37 37 ARG HB2 H 1 1.659 0.002 . 2 . . . . . 37 ARG HB2 . 51942 3 307 . 1 . 1 37 37 ARG HB3 H 1 1.659 0.002 . 2 . . . . . 37 ARG HB3 . 51942 3 308 . 1 . 1 37 37 ARG HG2 H 1 1.460 0.003 . 2 . . . . . 37 ARG HG2 . 51942 3 309 . 1 . 1 37 37 ARG HG3 H 1 1.460 0.003 . 2 . . . . . 37 ARG HG3 . 51942 3 310 . 1 . 1 37 37 ARG HD2 H 1 3.087 0.004 . 2 . . . . . 37 ARG HD2 . 51942 3 311 . 1 . 1 37 37 ARG HD3 H 1 3.087 0.004 . 2 . . . . . 37 ARG HD3 . 51942 3 312 . 1 . 1 37 37 ARG HE H 1 7.120 0.000 . 1 . . . . . 37 ARG HE . 51942 3 313 . 1 . 1 37 37 ARG CA C 13 57.267 0.000 . 1 . . . . . 37 ARG CA . 51942 3 314 . 1 . 1 37 37 ARG CB C 13 30.917 0.000 . 1 . . . . . 37 ARG CB . 51942 3 315 . 1 . 1 37 37 ARG CG C 13 27.814 0.000 . 1 . . . . . 37 ARG CG . 51942 3 316 . 1 . 1 37 37 ARG CD C 13 43.483 0.000 . 1 . . . . . 37 ARG CD . 51942 3 317 . 1 . 1 38 38 SER H H 1 8.421 0.002 . 1 . . . . . 38 SER H . 51942 3 318 . 1 . 1 38 38 SER HA H 1 4.376 0.002 . 1 . . . . . 38 SER HA . 51942 3 319 . 1 . 1 38 38 SER HB2 H 1 3.787 0.002 . 2 . . . . . 38 SER HB2 . 51942 3 320 . 1 . 1 38 38 SER HB3 H 1 3.844 0.004 . 2 . . . . . 38 SER HB3 . 51942 3 321 . 1 . 1 38 38 SER CA C 13 58.084 0.000 . 1 . . . . . 38 SER CA . 51942 3 322 . 1 . 1 38 38 SER CB C 13 63.647 0.003 . 1 . . . . . 38 SER CB . 51942 3 323 . 1 . 1 39 39 TYR H H 1 8.294 0.001 . 1 . . . . . 39 TYR H . 51942 3 324 . 1 . 1 39 39 TYR HA H 1 4.509 0.002 . 1 . . . . . 39 TYR HA . 51942 3 325 . 1 . 1 39 39 TYR HB2 H 1 2.922 0.002 . 2 . . . . . 39 TYR HB2 . 51942 3 326 . 1 . 1 39 39 TYR HB3 H 1 3.081 0.004 . 2 . . . . . 39 TYR HB3 . 51942 3 327 . 1 . 1 39 39 TYR HD1 H 1 7.145 0.003 . 1 . . . . . 39 TYR HD1 . 51942 3 328 . 1 . 1 39 39 TYR HD2 H 1 7.145 0.003 . 1 . . . . . 39 TYR HD2 . 51942 3 329 . 1 . 1 39 39 TYR HE1 H 1 6.826 0.003 . 1 . . . . . 39 TYR HE1 . 51942 3 330 . 1 . 1 39 39 TYR HE2 H 1 6.826 0.003 . 1 . . . . . 39 TYR HE2 . 51942 3 331 . 1 . 1 39 39 TYR CA C 13 57.868 0.000 . 1 . . . . . 39 TYR CA . 51942 3 332 . 1 . 1 39 39 TYR CB C 13 38.979 0.001 . 1 . . . . . 39 TYR CB . 51942 3 333 . 1 . 1 39 39 TYR CD1 C 13 133.343 0.000 . 1 . . . . . 39 TYR CD1 . 51942 3 334 . 1 . 1 39 39 TYR CD2 C 13 133.343 0.000 . 1 . . . . . 39 TYR CD2 . 51942 3 335 . 1 . 1 39 39 TYR CE1 C 13 118.074 0.000 . 1 . . . . . 39 TYR CE1 . 51942 3 336 . 1 . 1 39 39 TYR CE2 C 13 118.074 0.000 . 1 . . . . . 39 TYR CE2 . 51942 3 337 . 1 . 1 40 40 NH2 HN1 H 1 7.174 0.000 . 2 . . . . . 40 NH2 HN1 . 51942 3 338 . 1 . 1 40 40 NH2 HN2 H 1 7.582 0.000 . 2 . . . . . 40 NH2 HN2 . 51942 3 stop_ save_