data_34776 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34776 _Entry.Title ; Spider toxin Pha1b (PnTx3-6) from Phoneutria nigriventer targeting CaV2.x calcium channels and TRPA1 channel ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-06 _Entry.Accession_date 2022-12-06 _Entry.Last_release_date 2023-01-05 _Entry.Original_release_date 2023-01-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Mironov P. A. . . 34776 2 E. Chernaya E. M. . . 34776 3 A. Paramonov A. S. . . 34776 4 Z. Shenkarev Z. O. . . 34776 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antagonist of CaV2.x calcium channels and TRPA1 channel' . 34776 'cystine-knot peptide' . 34776 neurotoxin . 34776 'spider toxin' . 34776 toxin . 34776 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34776 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 145 34776 '15N chemical shifts' 57 34776 '1H chemical shifts' 335 34776 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-09-02 2022-12-06 update BMRB 'update entry citation' 34776 1 . . 2023-06-15 2022-12-06 original author 'original release' 34776 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8BWB 'BMRB Entry Tracking System' 34776 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34776 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37368679 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Recombinant Production, NMR Solution Structure, and Membrane Interaction of the Pha1b Toxin, a TRPA1 Modulator from the Brazilian Armed Spider Phoneutria nigriventer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Toxins (Basel)' _Citation.Journal_name_full Toxins _Citation.Journal_volume 15 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2072-6651 _Citation.Journal_CSD 0353 _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 378 _Citation.Page_last 378 _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 Ekaterina Lyukmanova E. N. . . 34776 1 2 Pavel Mironov P. A. . . 34776 1 3 Dmitrii Kulbatskii D. S. . . 34776 1 4 Mikhail Shulepko M. A. . . 34776 1 5 Alexander Paramonov A. S. . . 34776 1 6 Elizaveta Chernaya E. M. . . 34776 1 7 Yulia Logashina Y. A. . . 34776 1 8 Yaroslav Andreev Y. A. . . 34776 1 9 Mikhail Kirpichnikov M. P. . . 34776 1 10 Zakhar Shenkarev Z. O. . . 34776 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34776 _Assembly.ID 1 _Assembly.Name Omega-ctenitoxin-Pn4a _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34776 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 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 34776 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 34776 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 52 52 SG . . . . . . . . . . . . 34776 1 4 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 34776 1 5 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 34776 1 6 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 34776 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34776 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ACIPRGEICTDDCECCGCDN QCYCPPGSSLGIFKCSCAHA NKYFCNRKKEKCKKA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6055.089 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CTK 01512-2' common 34776 1 'Neurotoxin Tx3-6' common 34776 1 Omega-CNTX-Pn4a common 34776 1 'Ph-alpha-1-beta toxin' common 34776 1 PnTx3-6 common 34776 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 . ALA . 34776 1 2 . CYS . 34776 1 3 . ILE . 34776 1 4 . PRO . 34776 1 5 . ARG . 34776 1 6 . GLY . 34776 1 7 . GLU . 34776 1 8 . ILE . 34776 1 9 . CYS . 34776 1 10 . THR . 34776 1 11 . ASP . 34776 1 12 . ASP . 34776 1 13 . CYS . 34776 1 14 . GLU . 34776 1 15 . CYS . 34776 1 16 . CYS . 34776 1 17 . GLY . 34776 1 18 . CYS . 34776 1 19 . ASP . 34776 1 20 . ASN . 34776 1 21 . GLN . 34776 1 22 . CYS . 34776 1 23 . TYR . 34776 1 24 . CYS . 34776 1 25 . PRO . 34776 1 26 . PRO . 34776 1 27 . GLY . 34776 1 28 . SER . 34776 1 29 . SER . 34776 1 30 . LEU . 34776 1 31 . GLY . 34776 1 32 . ILE . 34776 1 33 . PHE . 34776 1 34 . LYS . 34776 1 35 . CYS . 34776 1 36 . SER . 34776 1 37 . CYS . 34776 1 38 . ALA . 34776 1 39 . HIS . 34776 1 40 . ALA . 34776 1 41 . ASN . 34776 1 42 . LYS . 34776 1 43 . TYR . 34776 1 44 . PHE . 34776 1 45 . CYS . 34776 1 46 . ASN . 34776 1 47 . ARG . 34776 1 48 . LYS . 34776 1 49 . LYS . 34776 1 50 . GLU . 34776 1 51 . LYS . 34776 1 52 . CYS . 34776 1 53 . LYS . 34776 1 54 . LYS . 34776 1 55 . ALA . 34776 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 . ALA 1 1 34776 1 . CYS 2 2 34776 1 . ILE 3 3 34776 1 . PRO 4 4 34776 1 . ARG 5 5 34776 1 . GLY 6 6 34776 1 . GLU 7 7 34776 1 . ILE 8 8 34776 1 . CYS 9 9 34776 1 . THR 10 10 34776 1 . ASP 11 11 34776 1 . ASP 12 12 34776 1 . CYS 13 13 34776 1 . GLU 14 14 34776 1 . CYS 15 15 34776 1 . CYS 16 16 34776 1 . GLY 17 17 34776 1 . CYS 18 18 34776 1 . ASP 19 19 34776 1 . ASN 20 20 34776 1 . GLN 21 21 34776 1 . CYS 22 22 34776 1 . TYR 23 23 34776 1 . CYS 24 24 34776 1 . PRO 25 25 34776 1 . PRO 26 26 34776 1 . GLY 27 27 34776 1 . SER 28 28 34776 1 . SER 29 29 34776 1 . LEU 30 30 34776 1 . GLY 31 31 34776 1 . ILE 32 32 34776 1 . PHE 33 33 34776 1 . LYS 34 34 34776 1 . CYS 35 35 34776 1 . SER 36 36 34776 1 . CYS 37 37 34776 1 . ALA 38 38 34776 1 . HIS 39 39 34776 1 . ALA 40 40 34776 1 . ASN 41 41 34776 1 . LYS 42 42 34776 1 . TYR 43 43 34776 1 . PHE 44 44 34776 1 . CYS 45 45 34776 1 . ASN 46 46 34776 1 . ARG 47 47 34776 1 . LYS 48 48 34776 1 . LYS 49 49 34776 1 . GLU 50 50 34776 1 . LYS 51 51 34776 1 . CYS 52 52 34776 1 . LYS 53 53 34776 1 . LYS 54 54 34776 1 . ALA 55 55 34776 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34776 _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 . 6918 organism . 'Phoneutria nigriventer' 'Brazilian armed spider' . . Eukaryota Metazoa Phoneutria nigriventer . . . . . . . . . . . . . 34776 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34776 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . plasmid . . pET-32a(+) . . . 34776 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34776 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.7 mM Pha1b, 5 % [U-99% 2H] D2O, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Pha1b 'natural abundance' . . 1 $entity_1 . . 1.7 . . mM . . . . 34776 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 34776 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34776 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.7 mM [U-100% 15N] Pha1b, 5 % [U-99% 2H] D2O, 20 uM sodium acetate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Pha1b '[U-100% 15N]' . . 1 $entity_1 . . 2.7 . . mM . . . . 34776 2 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 34776 2 3 'sodium acetate' 'natural abundance' . . . . . . 20 . . uM . . . . 34776 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 34776 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 1 . mM 34776 1 pH 4.5 . pH 34776 1 pressure 1 . atm 34776 1 temperature 303 . K 34776 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34776 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34776 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34776 1 'structure calculation' . 34776 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34776 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34776 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34776 2 'peak picking' . 34776 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34776 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34776 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34776 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34776 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34776 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 34776 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34776 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34776 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34776 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34776 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34776 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34776 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34776 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 34776 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 2.66 internal indirect 0.251449530 . . . . . 34776 1 H 1 DSS 'methyl protons' . . . . ppm -0.015 internal direct 1.0 . . . . . 34776 1 N 15 'ammonium chloride' 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34776 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 34776 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34776 1 2 '2D 1H-1H TOCSY' . . . 34776 1 3 '2D 1H-13C HSQC' . . . 34776 1 4 '3D 1H-15N NOESY' . . . 34776 1 5 '3D 1H-15N TOCSY' . . . 34776 1 6 '2D 1H-15N HSQC' . . . 34776 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 ALA HA H 1 4.141 0.020 . 1 . . . . A 1 ALA HA . 34776 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.533 0.020 . 1 . . . . A 1 ALA HB1 . 34776 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.533 0.020 . 1 . . . . A 1 ALA HB2 . 34776 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.533 0.020 . 1 . . . . A 1 ALA HB3 . 34776 1 5 . 1 . 1 1 1 ALA CA C 13 51.766 0.400 . 1 . . . . A 1 ALA CA . 34776 1 6 . 1 . 1 1 1 ALA CB C 13 19.566 0.400 . 1 . . . . A 1 ALA CB . 34776 1 7 . 1 . 1 2 2 CYS H H 1 8.427 0.020 . 1 . . . . A 2 CYS H . 34776 1 8 . 1 . 1 2 2 CYS HA H 1 4.983 0.020 . 1 . . . . A 2 CYS HA . 34776 1 9 . 1 . 1 2 2 CYS HB2 H 1 3.240 0.020 . 2 . . . . A 2 CYS HB2 . 34776 1 10 . 1 . 1 2 2 CYS HB3 H 1 3.126 0.020 . 2 . . . . A 2 CYS HB3 . 34776 1 11 . 1 . 1 2 2 CYS CA C 13 54.752 0.400 . 1 . . . . A 2 CYS CA . 34776 1 12 . 1 . 1 2 2 CYS CB C 13 42.692 0.400 . 1 . . . . A 2 CYS CB . 34776 1 13 . 1 . 1 2 2 CYS N N 15 116.654 0.400 . 1 . . . . A 2 CYS N . 34776 1 14 . 1 . 1 3 3 ILE H H 1 9.304 0.020 . 1 . . . . A 3 ILE H . 34776 1 15 . 1 . 1 3 3 ILE HA H 1 4.427 0.020 . 1 . . . . A 3 ILE HA . 34776 1 16 . 1 . 1 3 3 ILE HB H 1 1.731 0.020 . 1 . . . . A 3 ILE HB . 34776 1 17 . 1 . 1 3 3 ILE HG12 H 1 1.188 0.020 . 2 . . . . A 3 ILE HG12 . 34776 1 18 . 1 . 1 3 3 ILE HG13 H 1 1.595 0.020 . 2 . . . . A 3 ILE HG13 . 34776 1 19 . 1 . 1 3 3 ILE HG21 H 1 0.969 0.020 . 1 . . . . A 3 ILE HG21 . 34776 1 20 . 1 . 1 3 3 ILE HG22 H 1 0.969 0.020 . 1 . . . . A 3 ILE HG22 . 34776 1 21 . 1 . 1 3 3 ILE HG23 H 1 0.969 0.020 . 1 . . . . A 3 ILE HG23 . 34776 1 22 . 1 . 1 3 3 ILE HD11 H 1 0.901 0.020 . 1 . . . . A 3 ILE HD11 . 34776 1 23 . 1 . 1 3 3 ILE HD12 H 1 0.901 0.020 . 1 . . . . A 3 ILE HD12 . 34776 1 24 . 1 . 1 3 3 ILE HD13 H 1 0.901 0.020 . 1 . . . . A 3 ILE HD13 . 34776 1 25 . 1 . 1 3 3 ILE CA C 13 58.674 0.400 . 1 . . . . A 3 ILE CA . 34776 1 26 . 1 . 1 3 3 ILE CB C 13 39.316 0.400 . 1 . . . . A 3 ILE CB . 34776 1 27 . 1 . 1 3 3 ILE CG1 C 13 27.309 0.400 . 1 . . . . A 3 ILE CG1 . 34776 1 28 . 1 . 1 3 3 ILE CG2 C 13 18.533 0.400 . 1 . . . . A 3 ILE CG2 . 34776 1 29 . 1 . 1 3 3 ILE CD1 C 13 12.609 0.400 . 1 . . . . A 3 ILE CD1 . 34776 1 30 . 1 . 1 3 3 ILE N N 15 123.461 0.400 . 1 . . . . A 3 ILE N . 34776 1 31 . 1 . 1 4 4 PRO HA H 1 4.289 0.020 . 1 . . . . A 4 PRO HA . 34776 1 32 . 1 . 1 4 4 PRO HB2 H 1 2.249 0.020 . 2 . . . . A 4 PRO HB2 . 34776 1 33 . 1 . 1 4 4 PRO HB3 H 1 1.882 0.020 . 2 . . . . A 4 PRO HB3 . 34776 1 34 . 1 . 1 4 4 PRO HG2 H 1 1.912 0.020 . 2 . . . . A 4 PRO HG2 . 34776 1 35 . 1 . 1 4 4 PRO HG3 H 1 1.840 0.020 . 2 . . . . A 4 PRO HG3 . 34776 1 36 . 1 . 1 4 4 PRO HD2 H 1 4.041 0.020 . 2 . . . . A 4 PRO HD2 . 34776 1 37 . 1 . 1 4 4 PRO HD3 H 1 3.596 0.020 . 2 . . . . A 4 PRO HD3 . 34776 1 38 . 1 . 1 4 4 PRO CA C 13 62.286 0.400 . 1 . . . . A 4 PRO CA . 34776 1 39 . 1 . 1 4 4 PRO CB C 13 31.754 0.400 . 1 . . . . A 4 PRO CB . 34776 1 40 . 1 . 1 4 4 PRO CG C 13 27.246 0.400 . 1 . . . . A 4 PRO CG . 34776 1 41 . 1 . 1 4 4 PRO CD C 13 51.724 0.400 . 1 . . . . A 4 PRO CD . 34776 1 42 . 1 . 1 5 5 ARG H H 1 8.011 0.020 . 1 . . . . A 5 ARG H . 34776 1 43 . 1 . 1 5 5 ARG HA H 1 3.531 0.020 . 1 . . . . A 5 ARG HA . 34776 1 44 . 1 . 1 5 5 ARG HB2 H 1 1.648 0.020 . 2 . . . . A 5 ARG HB2 . 34776 1 45 . 1 . 1 5 5 ARG HB3 H 1 1.634 0.020 . 2 . . . . A 5 ARG HB3 . 34776 1 46 . 1 . 1 5 5 ARG HG2 H 1 1.483 0.020 . 2 . . . . A 5 ARG HG2 . 34776 1 47 . 1 . 1 5 5 ARG HG3 H 1 1.483 0.020 . 2 . . . . A 5 ARG HG3 . 34776 1 48 . 1 . 1 5 5 ARG HD2 H 1 3.164 0.020 . 2 . . . . A 5 ARG HD2 . 34776 1 49 . 1 . 1 5 5 ARG HD3 H 1 3.164 0.020 . 2 . . . . A 5 ARG HD3 . 34776 1 50 . 1 . 1 5 5 ARG HE H 1 7.359 0.020 . 1 . . . . A 5 ARG HE . 34776 1 51 . 1 . 1 5 5 ARG CA C 13 58.587 0.400 . 1 . . . . A 5 ARG CA . 34776 1 52 . 1 . 1 5 5 ARG CB C 13 30.347 0.400 . 1 . . . . A 5 ARG CB . 34776 1 53 . 1 . 1 5 5 ARG CG C 13 27.310 0.400 . 1 . . . . A 5 ARG CG . 34776 1 54 . 1 . 1 5 5 ARG CD C 13 43.611 0.400 . 1 . . . . A 5 ARG CD . 34776 1 55 . 1 . 1 5 5 ARG N N 15 119.805 0.400 . 1 . . . . A 5 ARG N . 34776 1 56 . 1 . 1 5 5 ARG NE N 15 83.922 0.400 . 1 . . . . A 5 ARG NE . 34776 1 57 . 1 . 1 6 6 GLY H H 1 9.215 0.020 . 1 . . . . A 6 GLY H . 34776 1 58 . 1 . 1 6 6 GLY HA2 H 1 4.366 0.020 . 2 . . . . A 6 GLY HA2 . 34776 1 59 . 1 . 1 6 6 GLY HA3 H 1 3.702 0.020 . 2 . . . . A 6 GLY HA3 . 34776 1 60 . 1 . 1 6 6 GLY CA C 13 50.773 0.400 . 1 . . . . A 6 GLY CA . 34776 1 61 . 1 . 1 6 6 GLY N N 15 112.708 0.400 . 1 . . . . A 6 GLY N . 34776 1 62 . 1 . 1 7 7 GLU H H 1 7.486 0.020 . 1 . . . . A 7 GLU H . 34776 1 63 . 1 . 1 7 7 GLU HA H 1 4.598 0.020 . 1 . . . . A 7 GLU HA . 34776 1 64 . 1 . 1 7 7 GLU HB2 H 1 2.133 0.020 . 2 . . . . A 7 GLU HB2 . 34776 1 65 . 1 . 1 7 7 GLU HB3 H 1 1.930 0.020 . 2 . . . . A 7 GLU HB3 . 34776 1 66 . 1 . 1 7 7 GLU HG2 H 1 2.269 0.020 . 2 . . . . A 7 GLU HG2 . 34776 1 67 . 1 . 1 7 7 GLU HG3 H 1 2.144 0.020 . 2 . . . . A 7 GLU HG3 . 34776 1 68 . 1 . 1 7 7 GLU CB C 13 30.438 0.400 . 1 . . . . A 7 GLU CB . 34776 1 69 . 1 . 1 7 7 GLU CG C 13 35.933 0.400 . 1 . . . . A 7 GLU CG . 34776 1 70 . 1 . 1 7 7 GLU N N 15 119.542 0.400 . 1 . . . . A 7 GLU N . 34776 1 71 . 1 . 1 8 8 ILE H H 1 7.929 0.020 . 1 . . . . A 8 ILE H . 34776 1 72 . 1 . 1 8 8 ILE HA H 1 4.476 0.020 . 1 . . . . A 8 ILE HA . 34776 1 73 . 1 . 1 8 8 ILE HB H 1 1.718 0.020 . 1 . . . . A 8 ILE HB . 34776 1 74 . 1 . 1 8 8 ILE HG12 H 1 1.255 0.020 . 2 . . . . A 8 ILE HG12 . 34776 1 75 . 1 . 1 8 8 ILE HG13 H 1 1.625 0.020 . 2 . . . . A 8 ILE HG13 . 34776 1 76 . 1 . 1 8 8 ILE HG21 H 1 0.937 0.020 . 1 . . . . A 8 ILE HG21 . 34776 1 77 . 1 . 1 8 8 ILE HG22 H 1 0.937 0.020 . 1 . . . . A 8 ILE HG22 . 34776 1 78 . 1 . 1 8 8 ILE HG23 H 1 0.937 0.020 . 1 . . . . A 8 ILE HG23 . 34776 1 79 . 1 . 1 8 8 ILE HD11 H 1 0.834 0.020 . 1 . . . . A 8 ILE HD11 . 34776 1 80 . 1 . 1 8 8 ILE HD12 H 1 0.834 0.020 . 1 . . . . A 8 ILE HD12 . 34776 1 81 . 1 . 1 8 8 ILE HD13 H 1 0.834 0.020 . 1 . . . . A 8 ILE HD13 . 34776 1 82 . 1 . 1 8 8 ILE CB C 13 38.074 0.400 . 1 . . . . A 8 ILE CB . 34776 1 83 . 1 . 1 8 8 ILE CG1 C 13 28.096 0.400 . 1 . . . . A 8 ILE CG1 . 34776 1 84 . 1 . 1 8 8 ILE CG2 C 13 17.463 0.400 . 1 . . . . A 8 ILE CG2 . 34776 1 85 . 1 . 1 8 8 ILE CD1 C 13 12.838 0.400 . 1 . . . . A 8 ILE CD1 . 34776 1 86 . 1 . 1 8 8 ILE N N 15 119.645 0.400 . 1 . . . . A 8 ILE N . 34776 1 87 . 1 . 1 9 9 CYS H H 1 7.787 0.020 . 1 . . . . A 9 CYS H . 34776 1 88 . 1 . 1 9 9 CYS HA H 1 4.969 0.020 . 1 . . . . A 9 CYS HA . 34776 1 89 . 1 . 1 9 9 CYS HB2 H 1 3.159 0.020 . 2 . . . . A 9 CYS HB2 . 34776 1 90 . 1 . 1 9 9 CYS HB3 H 1 3.054 0.020 . 2 . . . . A 9 CYS HB3 . 34776 1 91 . 1 . 1 9 9 CYS CA C 13 53.037 0.400 . 1 . . . . A 9 CYS CA . 34776 1 92 . 1 . 1 9 9 CYS CB C 13 47.773 0.400 . 1 . . . . A 9 CYS CB . 34776 1 93 . 1 . 1 9 9 CYS N N 15 119.752 0.400 . 1 . . . . A 9 CYS N . 34776 1 94 . 1 . 1 10 10 THR H H 1 9.622 0.020 . 1 . . . . A 10 THR H . 34776 1 95 . 1 . 1 10 10 THR HA H 1 4.464 0.020 . 1 . . . . A 10 THR HA . 34776 1 96 . 1 . 1 10 10 THR HB H 1 4.243 0.020 . 1 . . . . A 10 THR HB . 34776 1 97 . 1 . 1 10 10 THR HG21 H 1 1.117 0.020 . 1 . . . . A 10 THR HG21 . 34776 1 98 . 1 . 1 10 10 THR HG22 H 1 1.117 0.020 . 1 . . . . A 10 THR HG22 . 34776 1 99 . 1 . 1 10 10 THR HG23 H 1 1.117 0.020 . 1 . . . . A 10 THR HG23 . 34776 1 100 . 1 . 1 10 10 THR CB C 13 70.873 0.400 . 1 . . . . A 10 THR CB . 34776 1 101 . 1 . 1 10 10 THR CG2 C 13 21.692 0.400 . 1 . . . . A 10 THR CG2 . 34776 1 102 . 1 . 1 10 10 THR N N 15 109.249 0.400 . 1 . . . . A 10 THR N . 34776 1 103 . 1 . 1 11 11 ASP H H 1 7.771 0.020 . 1 . . . . A 11 ASP H . 34776 1 104 . 1 . 1 11 11 ASP HA H 1 4.897 0.020 . 1 . . . . A 11 ASP HA . 34776 1 105 . 1 . 1 11 11 ASP HB2 H 1 2.721 0.020 . 2 . . . . A 11 ASP HB2 . 34776 1 106 . 1 . 1 11 11 ASP HB3 H 1 2.423 0.020 . 2 . . . . A 11 ASP HB3 . 34776 1 107 . 1 . 1 11 11 ASP CB C 13 45.997 0.400 . 1 . . . . A 11 ASP CB . 34776 1 108 . 1 . 1 11 11 ASP N N 15 121.974 0.400 . 1 . . . . A 11 ASP N . 34776 1 109 . 1 . 1 12 12 ASP H H 1 9.171 0.020 . 1 . . . . A 12 ASP H . 34776 1 110 . 1 . 1 12 12 ASP HA H 1 4.201 0.020 . 1 . . . . A 12 ASP HA . 34776 1 111 . 1 . 1 12 12 ASP HB2 H 1 2.594 0.020 . 1 . . . . A 12 ASP HB2 . 34776 1 112 . 1 . 1 12 12 ASP HB3 H 1 2.665 0.020 . 1 . . . . A 12 ASP HB3 . 34776 1 113 . 1 . 1 12 12 ASP CA C 13 58.883 0.400 . 1 . . . . A 12 ASP CA . 34776 1 114 . 1 . 1 12 12 ASP CB C 13 43.268 0.400 . 1 . . . . A 12 ASP CB . 34776 1 115 . 1 . 1 12 12 ASP N N 15 124.572 0.400 . 1 . . . . A 12 ASP N . 34776 1 116 . 1 . 1 13 13 CYS H H 1 8.911 0.020 . 1 . . . . A 13 CYS H . 34776 1 117 . 1 . 1 13 13 CYS HA H 1 4.443 0.020 . 1 . . . . A 13 CYS HA . 34776 1 118 . 1 . 1 13 13 CYS HB2 H 1 2.855 0.020 . 1 . . . . A 13 CYS HB2 . 34776 1 119 . 1 . 1 13 13 CYS HB3 H 1 3.293 0.020 . 1 . . . . A 13 CYS HB3 . 34776 1 120 . 1 . 1 13 13 CYS CB C 13 35.612 0.400 . 1 . . . . A 13 CYS CB . 34776 1 121 . 1 . 1 13 13 CYS N N 15 114.384 0.400 . 1 . . . . A 13 CYS N . 34776 1 122 . 1 . 1 14 14 GLU H H 1 7.783 0.020 . 1 . . . . A 14 GLU H . 34776 1 123 . 1 . 1 14 14 GLU HA H 1 4.195 0.020 . 1 . . . . A 14 GLU HA . 34776 1 124 . 1 . 1 14 14 GLU HB2 H 1 2.143 0.020 . 2 . . . . A 14 GLU HB2 . 34776 1 125 . 1 . 1 14 14 GLU HB3 H 1 2.143 0.020 . 2 . . . . A 14 GLU HB3 . 34776 1 126 . 1 . 1 14 14 GLU HG2 H 1 2.366 0.020 . 2 . . . . A 14 GLU HG2 . 34776 1 127 . 1 . 1 14 14 GLU HG3 H 1 2.424 0.020 . 2 . . . . A 14 GLU HG3 . 34776 1 128 . 1 . 1 14 14 GLU CA C 13 57.040 0.400 . 1 . . . . A 14 GLU CA . 34776 1 129 . 1 . 1 14 14 GLU CB C 13 31.295 0.400 . 1 . . . . A 14 GLU CB . 34776 1 130 . 1 . 1 14 14 GLU CG C 13 35.812 0.400 . 1 . . . . A 14 GLU CG . 34776 1 131 . 1 . 1 14 14 GLU N N 15 116.462 0.400 . 1 . . . . A 14 GLU N . 34776 1 132 . 1 . 1 15 15 CYS H H 1 7.165 0.020 . 1 . . . . A 15 CYS H . 34776 1 133 . 1 . 1 15 15 CYS HA H 1 4.996 0.020 . 1 . . . . A 15 CYS HA . 34776 1 134 . 1 . 1 15 15 CYS HB2 H 1 2.405 0.020 . 1 . . . . A 15 CYS HB2 . 34776 1 135 . 1 . 1 15 15 CYS HB3 H 1 3.255 0.020 . 1 . . . . A 15 CYS HB3 . 34776 1 136 . 1 . 1 15 15 CYS CA C 13 55.392 0.400 . 1 . . . . A 15 CYS CA . 34776 1 137 . 1 . 1 15 15 CYS CB C 13 37.712 0.400 . 1 . . . . A 15 CYS CB . 34776 1 138 . 1 . 1 15 15 CYS N N 15 115.705 0.400 . 1 . . . . A 15 CYS N . 34776 1 139 . 1 . 1 16 16 CYS H H 1 9.576 0.020 . 1 . . . . A 16 CYS H . 34776 1 140 . 1 . 1 16 16 CYS HA H 1 4.454 0.020 . 1 . . . . A 16 CYS HA . 34776 1 141 . 1 . 1 16 16 CYS HB2 H 1 2.566 0.020 . 1 . . . . A 16 CYS HB2 . 34776 1 142 . 1 . 1 16 16 CYS HB3 H 1 3.241 0.020 . 1 . . . . A 16 CYS HB3 . 34776 1 143 . 1 . 1 16 16 CYS CA C 13 55.438 0.400 . 1 . . . . A 16 CYS CA . 34776 1 144 . 1 . 1 16 16 CYS CB C 13 41.015 0.400 . 1 . . . . A 16 CYS CB . 34776 1 145 . 1 . 1 16 16 CYS N N 15 125.323 0.400 . 1 . . . . A 16 CYS N . 34776 1 146 . 1 . 1 17 17 GLY H H 1 8.726 0.020 . 1 . . . . A 17 GLY H . 34776 1 147 . 1 . 1 17 17 GLY HA2 H 1 4.278 0.020 . 2 . . . . A 17 GLY HA2 . 34776 1 148 . 1 . 1 17 17 GLY HA3 H 1 3.727 0.020 . 2 . . . . A 17 GLY HA3 . 34776 1 149 . 1 . 1 17 17 GLY CA C 13 45.357 0.400 . 1 . . . . A 17 GLY CA . 34776 1 150 . 1 . 1 17 17 GLY N N 15 111.713 0.400 . 1 . . . . A 17 GLY N . 34776 1 151 . 1 . 1 18 18 CYS H H 1 9.090 0.020 . 1 . . . . A 18 CYS H . 34776 1 152 . 1 . 1 18 18 CYS HA H 1 4.656 0.020 . 1 . . . . A 18 CYS HA . 34776 1 153 . 1 . 1 18 18 CYS HB2 H 1 3.141 0.020 . 2 . . . . A 18 CYS HB2 . 34776 1 154 . 1 . 1 18 18 CYS HB3 H 1 2.954 0.020 . 2 . . . . A 18 CYS HB3 . 34776 1 155 . 1 . 1 18 18 CYS CB C 13 44.047 0.400 . 1 . . . . A 18 CYS CB . 34776 1 156 . 1 . 1 18 18 CYS N N 15 126.483 0.400 . 1 . . . . A 18 CYS N . 34776 1 157 . 1 . 1 19 19 ASP H H 1 8.368 0.020 . 1 . . . . A 19 ASP H . 34776 1 158 . 1 . 1 19 19 ASP HA H 1 4.680 0.020 . 1 . . . . A 19 ASP HA . 34776 1 159 . 1 . 1 19 19 ASP HB2 H 1 2.736 0.020 . 2 . . . . A 19 ASP HB2 . 34776 1 160 . 1 . 1 19 19 ASP HB3 H 1 2.565 0.020 . 2 . . . . A 19 ASP HB3 . 34776 1 161 . 1 . 1 19 19 ASP CB C 13 40.448 0.400 . 1 . . . . A 19 ASP CB . 34776 1 162 . 1 . 1 19 19 ASP N N 15 111.065 0.400 . 1 . . . . A 19 ASP N . 34776 1 163 . 1 . 1 20 20 ASN H H 1 7.189 0.020 . 1 . . . . A 20 ASN H . 34776 1 164 . 1 . 1 20 20 ASN HA H 1 5.385 0.020 . 1 . . . . A 20 ASN HA . 34776 1 165 . 1 . 1 20 20 ASN HB2 H 1 2.754 0.020 . 2 . . . . A 20 ASN HB2 . 34776 1 166 . 1 . 1 20 20 ASN HB3 H 1 2.029 0.020 . 2 . . . . A 20 ASN HB3 . 34776 1 167 . 1 . 1 20 20 ASN HD21 H 1 7.554 0.020 . 2 . . . . A 20 ASN HD21 . 34776 1 168 . 1 . 1 20 20 ASN HD22 H 1 6.937 0.020 . 2 . . . . A 20 ASN HD22 . 34776 1 169 . 1 . 1 20 20 ASN CA C 13 52.729 0.400 . 1 . . . . A 20 ASN CA . 34776 1 170 . 1 . 1 20 20 ASN CB C 13 40.449 0.400 . 1 . . . . A 20 ASN CB . 34776 1 171 . 1 . 1 20 20 ASN N N 15 115.671 0.400 . 1 . . . . A 20 ASN N . 34776 1 172 . 1 . 1 20 20 ASN ND2 N 15 112.285 0.400 . 1 . . . . A 20 ASN ND2 . 34776 1 173 . 1 . 1 21 21 GLN H H 1 9.100 0.020 . 1 . . . . A 21 GLN H . 34776 1 174 . 1 . 1 21 21 GLN HA H 1 4.513 0.020 . 1 . . . . A 21 GLN HA . 34776 1 175 . 1 . 1 21 21 GLN HB2 H 1 1.633 0.020 . 2 . . . . A 21 GLN HB2 . 34776 1 176 . 1 . 1 21 21 GLN HB3 H 1 0.662 0.020 . 2 . . . . A 21 GLN HB3 . 34776 1 177 . 1 . 1 21 21 GLN HG2 H 1 1.840 0.020 . 2 . . . . A 21 GLN HG2 . 34776 1 178 . 1 . 1 21 21 GLN HG3 H 1 1.891 0.020 . 2 . . . . A 21 GLN HG3 . 34776 1 179 . 1 . 1 21 21 GLN HE21 H 1 7.229 0.020 . 2 . . . . A 21 GLN HE21 . 34776 1 180 . 1 . 1 21 21 GLN HE22 H 1 6.711 0.020 . 2 . . . . A 21 GLN HE22 . 34776 1 181 . 1 . 1 21 21 GLN CB C 13 32.122 0.400 . 1 . . . . A 21 GLN CB . 34776 1 182 . 1 . 1 21 21 GLN CG C 13 32.303 0.400 . 1 . . . . A 21 GLN CG . 34776 1 183 . 1 . 1 21 21 GLN N N 15 121.140 0.400 . 1 . . . . A 21 GLN N . 34776 1 184 . 1 . 1 21 21 GLN NE2 N 15 110.072 0.400 . 1 . . . . A 21 GLN NE2 . 34776 1 185 . 1 . 1 22 22 CYS H H 1 10.118 0.020 . 1 . . . . A 22 CYS H . 34776 1 186 . 1 . 1 22 22 CYS HA H 1 4.817 0.020 . 1 . . . . A 22 CYS HA . 34776 1 187 . 1 . 1 22 22 CYS HB2 H 1 2.609 0.020 . 1 . . . . A 22 CYS HB2 . 34776 1 188 . 1 . 1 22 22 CYS HB3 H 1 2.789 0.020 . 1 . . . . A 22 CYS HB3 . 34776 1 189 . 1 . 1 22 22 CYS CB C 13 37.564 0.400 . 1 . . . . A 22 CYS CB . 34776 1 190 . 1 . 1 22 22 CYS N N 15 123.481 0.400 . 1 . . . . A 22 CYS N . 34776 1 191 . 1 . 1 23 23 TYR H H 1 8.700 0.020 . 1 . . . . A 23 TYR H . 34776 1 192 . 1 . 1 23 23 TYR HA H 1 4.436 0.020 . 1 . . . . A 23 TYR HA . 34776 1 193 . 1 . 1 23 23 TYR HB2 H 1 2.672 0.020 . 1 . . . . A 23 TYR HB2 . 34776 1 194 . 1 . 1 23 23 TYR HB3 H 1 3.007 0.020 . 1 . . . . A 23 TYR HB3 . 34776 1 195 . 1 . 1 23 23 TYR HD1 H 1 6.930 0.020 . 1 . . . . A 23 TYR HD1 . 34776 1 196 . 1 . 1 23 23 TYR HD2 H 1 6.930 0.020 . 1 . . . . A 23 TYR HD2 . 34776 1 197 . 1 . 1 23 23 TYR CA C 13 56.796 0.400 . 1 . . . . A 23 TYR CA . 34776 1 198 . 1 . 1 23 23 TYR CB C 13 39.997 0.400 . 1 . . . . A 23 TYR CB . 34776 1 199 . 1 . 1 23 23 TYR CD2 C 13 133.049 0.400 . 3 . . . . A 23 TYR CD2 . 34776 1 200 . 1 . 1 23 23 TYR N N 15 130.650 0.400 . 1 . . . . A 23 TYR N . 34776 1 201 . 1 . 1 24 24 CYS H H 1 8.230 0.020 . 1 . . . . A 24 CYS H . 34776 1 202 . 1 . 1 24 24 CYS HA H 1 4.910 0.020 . 1 . . . . A 24 CYS HA . 34776 1 203 . 1 . 1 24 24 CYS HB2 H 1 2.584 0.020 . 1 . . . . A 24 CYS HB2 . 34776 1 204 . 1 . 1 24 24 CYS HB3 H 1 2.778 0.020 . 1 . . . . A 24 CYS HB3 . 34776 1 205 . 1 . 1 24 24 CYS CA C 13 56.328 0.400 . 1 . . . . A 24 CYS CA . 34776 1 206 . 1 . 1 24 24 CYS CB C 13 42.573 0.400 . 1 . . . . A 24 CYS CB . 34776 1 207 . 1 . 1 24 24 CYS N N 15 129.056 0.400 . 1 . . . . A 24 CYS N . 34776 1 208 . 1 . 1 25 25 PRO HA H 1 4.272 0.020 . 1 . . . . A 25 PRO HA . 34776 1 209 . 1 . 1 25 25 PRO HB2 H 1 1.731 0.020 . 1 . . . . A 25 PRO HB2 . 34776 1 210 . 1 . 1 25 25 PRO HB3 H 1 2.202 0.020 . 1 . . . . A 25 PRO HB3 . 34776 1 211 . 1 . 1 25 25 PRO HG2 H 1 1.877 0.020 . 2 . . . . A 25 PRO HG2 . 34776 1 212 . 1 . 1 25 25 PRO HG3 H 1 1.801 0.020 . 2 . . . . A 25 PRO HG3 . 34776 1 213 . 1 . 1 25 25 PRO HD2 H 1 3.609 0.020 . 2 . . . . A 25 PRO HD2 . 34776 1 214 . 1 . 1 25 25 PRO HD3 H 1 3.546 0.020 . 2 . . . . A 25 PRO HD3 . 34776 1 215 . 1 . 1 25 25 PRO CA C 13 60.959 0.400 . 1 . . . . A 25 PRO CA . 34776 1 216 . 1 . 1 25 25 PRO CB C 13 30.766 0.400 . 1 . . . . A 25 PRO CB . 34776 1 217 . 1 . 1 25 25 PRO CG C 13 27.121 0.400 . 1 . . . . A 25 PRO CG . 34776 1 218 . 1 . 1 25 25 PRO CD C 13 51.090 0.400 . 1 . . . . A 25 PRO CD . 34776 1 219 . 1 . 1 26 26 PRO HA H 1 4.328 0.020 . 1 . . . . A 26 PRO HA . 34776 1 220 . 1 . 1 26 26 PRO HB2 H 1 2.240 0.020 . 2 . . . . A 26 PRO HB2 . 34776 1 221 . 1 . 1 26 26 PRO HB3 H 1 1.867 0.020 . 2 . . . . A 26 PRO HB3 . 34776 1 222 . 1 . 1 26 26 PRO HG2 H 1 2.054 0.020 . 2 . . . . A 26 PRO HG2 . 34776 1 223 . 1 . 1 26 26 PRO HG3 H 1 2.003 0.020 . 2 . . . . A 26 PRO HG3 . 34776 1 224 . 1 . 1 26 26 PRO HD2 H 1 3.767 0.020 . 2 . . . . A 26 PRO HD2 . 34776 1 225 . 1 . 1 26 26 PRO HD3 H 1 3.567 0.020 . 2 . . . . A 26 PRO HD3 . 34776 1 226 . 1 . 1 26 26 PRO CA C 13 63.518 0.400 . 1 . . . . A 26 PRO CA . 34776 1 227 . 1 . 1 26 26 PRO CB C 13 33.336 0.400 . 1 . . . . A 26 PRO CB . 34776 1 228 . 1 . 1 26 26 PRO CG C 13 27.496 0.400 . 1 . . . . A 26 PRO CG . 34776 1 229 . 1 . 1 26 26 PRO CD C 13 50.476 0.400 . 1 . . . . A 26 PRO CD . 34776 1 230 . 1 . 1 27 27 GLY H H 1 8.450 0.020 . 1 . . . . A 27 GLY H . 34776 1 231 . 1 . 1 27 27 GLY HA2 H 1 4.101 0.020 . 2 . . . . A 27 GLY HA2 . 34776 1 232 . 1 . 1 27 27 GLY HA3 H 1 3.858 0.020 . 2 . . . . A 27 GLY HA3 . 34776 1 233 . 1 . 1 27 27 GLY CA C 13 45.410 0.400 . 1 . . . . A 27 GLY CA . 34776 1 234 . 1 . 1 27 27 GLY N N 15 109.923 0.400 . 1 . . . . A 27 GLY N . 34776 1 235 . 1 . 1 28 28 SER H H 1 8.270 0.020 . 1 . . . . A 28 SER H . 34776 1 236 . 1 . 1 28 28 SER HA H 1 4.471 0.020 . 1 . . . . A 28 SER HA . 34776 1 237 . 1 . 1 28 28 SER HB2 H 1 3.871 0.020 . 2 . . . . A 28 SER HB2 . 34776 1 238 . 1 . 1 28 28 SER HB3 H 1 3.725 0.020 . 2 . . . . A 28 SER HB3 . 34776 1 239 . 1 . 1 28 28 SER CB C 13 63.750 0.400 . 1 . . . . A 28 SER CB . 34776 1 240 . 1 . 1 28 28 SER N N 15 116.756 0.400 . 1 . . . . A 28 SER N . 34776 1 241 . 1 . 1 29 29 SER H H 1 8.386 0.020 . 1 . . . . A 29 SER H . 34776 1 242 . 1 . 1 29 29 SER HA H 1 4.672 0.020 . 1 . . . . A 29 SER HA . 34776 1 243 . 1 . 1 29 29 SER HB2 H 1 4.330 0.020 . 2 . . . . A 29 SER HB2 . 34776 1 244 . 1 . 1 29 29 SER HB3 H 1 3.863 0.020 . 2 . . . . A 29 SER HB3 . 34776 1 245 . 1 . 1 29 29 SER CB C 13 63.535 0.400 . 1 . . . . A 29 SER CB . 34776 1 246 . 1 . 1 29 29 SER N N 15 117.885 0.400 . 1 . . . . A 29 SER N . 34776 1 247 . 1 . 1 30 30 LEU H H 1 7.883 0.020 . 1 . . . . A 30 LEU H . 34776 1 248 . 1 . 1 30 30 LEU HA H 1 4.334 0.020 . 1 . . . . A 30 LEU HA . 34776 1 249 . 1 . 1 30 30 LEU HB2 H 1 1.658 0.020 . 2 . . . . A 30 LEU HB2 . 34776 1 250 . 1 . 1 30 30 LEU HB3 H 1 1.626 0.020 . 2 . . . . A 30 LEU HB3 . 34776 1 251 . 1 . 1 30 30 LEU HD11 H 1 0.893 0.020 . 2 . . . . A 30 LEU HD11 . 34776 1 252 . 1 . 1 30 30 LEU HD12 H 1 0.893 0.020 . 2 . . . . A 30 LEU HD12 . 34776 1 253 . 1 . 1 30 30 LEU HD13 H 1 0.893 0.020 . 2 . . . . A 30 LEU HD13 . 34776 1 254 . 1 . 1 30 30 LEU HD21 H 1 0.820 0.020 . 2 . . . . A 30 LEU HD21 . 34776 1 255 . 1 . 1 30 30 LEU HD22 H 1 0.820 0.020 . 2 . . . . A 30 LEU HD22 . 34776 1 256 . 1 . 1 30 30 LEU HD23 H 1 0.820 0.020 . 2 . . . . A 30 LEU HD23 . 34776 1 257 . 1 . 1 30 30 LEU CA C 13 55.392 0.400 . 1 . . . . A 30 LEU CA . 34776 1 258 . 1 . 1 30 30 LEU CB C 13 42.235 0.400 . 1 . . . . A 30 LEU CB . 34776 1 259 . 1 . 1 30 30 LEU CD1 C 13 25.041 0.400 . 2 . . . . A 30 LEU CD1 . 34776 1 260 . 1 . 1 30 30 LEU CD2 C 13 23.113 0.400 . 2 . . . . A 30 LEU CD2 . 34776 1 261 . 1 . 1 30 30 LEU N N 15 121.636 0.400 . 1 . . . . A 30 LEU N . 34776 1 262 . 1 . 1 31 31 GLY H H 1 8.005 0.020 . 1 . . . . A 31 GLY H . 34776 1 263 . 1 . 1 31 31 GLY HA2 H 1 3.975 0.020 . 2 . . . . A 31 GLY HA2 . 34776 1 264 . 1 . 1 31 31 GLY HA3 H 1 3.765 0.020 . 2 . . . . A 31 GLY HA3 . 34776 1 265 . 1 . 1 31 31 GLY CA C 13 45.392 0.400 . 1 . . . . A 31 GLY CA . 34776 1 266 . 1 . 1 31 31 GLY N N 15 107.867 0.400 . 1 . . . . A 31 GLY N . 34776 1 267 . 1 . 1 32 32 ILE H H 1 7.528 0.020 . 1 . . . . A 32 ILE H . 34776 1 268 . 1 . 1 32 32 ILE HA H 1 3.956 0.020 . 1 . . . . A 32 ILE HA . 34776 1 269 . 1 . 1 32 32 ILE HB H 1 1.586 0.020 . 1 . . . . A 32 ILE HB . 34776 1 270 . 1 . 1 32 32 ILE HG12 H 1 1.170 0.020 . 2 . . . . A 32 ILE HG12 . 34776 1 271 . 1 . 1 32 32 ILE HG13 H 1 0.966 0.020 . 2 . . . . A 32 ILE HG13 . 34776 1 272 . 1 . 1 32 32 ILE HG21 H 1 0.733 0.020 . 1 . . . . A 32 ILE HG21 . 34776 1 273 . 1 . 1 32 32 ILE HG22 H 1 0.733 0.020 . 1 . . . . A 32 ILE HG22 . 34776 1 274 . 1 . 1 32 32 ILE HG23 H 1 0.733 0.020 . 1 . . . . A 32 ILE HG23 . 34776 1 275 . 1 . 1 32 32 ILE HD11 H 1 0.589 0.020 . 1 . . . . A 32 ILE HD11 . 34776 1 276 . 1 . 1 32 32 ILE HD12 H 1 0.589 0.020 . 1 . . . . A 32 ILE HD12 . 34776 1 277 . 1 . 1 32 32 ILE HD13 H 1 0.589 0.020 . 1 . . . . A 32 ILE HD13 . 34776 1 278 . 1 . 1 32 32 ILE CA C 13 61.648 0.400 . 1 . . . . A 32 ILE CA . 34776 1 279 . 1 . 1 32 32 ILE CB C 13 38.483 0.400 . 1 . . . . A 32 ILE CB . 34776 1 280 . 1 . 1 32 32 ILE CG1 C 13 27.009 0.400 . 1 . . . . A 32 ILE CG1 . 34776 1 281 . 1 . 1 32 32 ILE CG2 C 13 12.761 0.400 . 1 . . . . A 32 ILE CG2 . 34776 1 282 . 1 . 1 32 32 ILE CD1 C 13 17.282 0.400 . 1 . . . . A 32 ILE CD1 . 34776 1 283 . 1 . 1 32 32 ILE N N 15 118.474 0.400 . 1 . . . . A 32 ILE N . 34776 1 284 . 1 . 1 33 33 PHE H H 1 7.780 0.020 . 1 . . . . A 33 PHE H . 34776 1 285 . 1 . 1 33 33 PHE HA H 1 4.712 0.020 . 1 . . . . A 33 PHE HA . 34776 1 286 . 1 . 1 33 33 PHE HB2 H 1 2.654 0.020 . 1 . . . . A 33 PHE HB2 . 34776 1 287 . 1 . 1 33 33 PHE HB3 H 1 3.152 0.020 . 1 . . . . A 33 PHE HB3 . 34776 1 288 . 1 . 1 33 33 PHE HD2 H 1 7.261 0.020 . 1 . . . . A 33 PHE HD2 . 34776 1 289 . 1 . 1 33 33 PHE HE2 H 1 7.244 0.020 . 1 . . . . A 33 PHE HE2 . 34776 1 290 . 1 . 1 33 33 PHE HZ H 1 7.168 0.020 . 1 . . . . A 33 PHE HZ . 34776 1 291 . 1 . 1 33 33 PHE CB C 13 40.761 0.400 . 1 . . . . A 33 PHE CB . 34776 1 292 . 1 . 1 33 33 PHE CD1 C 13 131.508 0.400 . 3 . . . . A 33 PHE CD1 . 34776 1 293 . 1 . 1 33 33 PHE CD2 C 13 131.464 0.400 . 3 . . . . A 33 PHE CD2 . 34776 1 294 . 1 . 1 33 33 PHE CE2 C 13 129.844 0.400 . 3 . . . . A 33 PHE CE2 . 34776 1 295 . 1 . 1 33 33 PHE CZ C 13 131.442 0.400 . 1 . . . . A 33 PHE CZ . 34776 1 296 . 1 . 1 33 33 PHE N N 15 120.774 0.400 . 1 . . . . A 33 PHE N . 34776 1 297 . 1 . 1 34 34 LYS H H 1 8.202 0.020 . 1 . . . . A 34 LYS H . 34776 1 298 . 1 . 1 34 34 LYS HA H 1 4.388 0.020 . 1 . . . . A 34 LYS HA . 34776 1 299 . 1 . 1 34 34 LYS HB2 H 1 1.872 0.020 . 2 . . . . A 34 LYS HB2 . 34776 1 300 . 1 . 1 34 34 LYS HB3 H 1 1.697 0.020 . 2 . . . . A 34 LYS HB3 . 34776 1 301 . 1 . 1 34 34 LYS HG2 H 1 1.369 0.020 . 2 . . . . A 34 LYS HG2 . 34776 1 302 . 1 . 1 34 34 LYS HG3 H 1 1.369 0.020 . 2 . . . . A 34 LYS HG3 . 34776 1 303 . 1 . 1 34 34 LYS HD2 H 1 1.648 0.020 . 2 . . . . A 34 LYS HD2 . 34776 1 304 . 1 . 1 34 34 LYS HD3 H 1 1.648 0.020 . 2 . . . . A 34 LYS HD3 . 34776 1 305 . 1 . 1 34 34 LYS HE2 H 1 2.905 0.020 . 2 . . . . A 34 LYS HE2 . 34776 1 306 . 1 . 1 34 34 LYS HE3 H 1 2.905 0.020 . 2 . . . . A 34 LYS HE3 . 34776 1 307 . 1 . 1 34 34 LYS CA C 13 55.223 0.400 . 1 . . . . A 34 LYS CA . 34776 1 308 . 1 . 1 34 34 LYS CB C 13 33.111 0.400 . 1 . . . . A 34 LYS CB . 34776 1 309 . 1 . 1 34 34 LYS CG C 13 23.480 0.400 . 1 . . . . A 34 LYS CG . 34776 1 310 . 1 . 1 34 34 LYS CD C 13 28.954 0.400 . 1 . . . . A 34 LYS CD . 34776 1 311 . 1 . 1 34 34 LYS CE C 13 42.325 0.400 . 1 . . . . A 34 LYS CE . 34776 1 312 . 1 . 1 34 34 LYS N N 15 120.682 0.400 . 1 . . . . A 34 LYS N . 34776 1 313 . 1 . 1 35 35 CYS H H 1 8.522 0.020 . 1 . . . . A 35 CYS H . 34776 1 314 . 1 . 1 35 35 CYS HA H 1 5.134 0.020 . 1 . . . . A 35 CYS HA . 34776 1 315 . 1 . 1 35 35 CYS HB2 H 1 3.644 0.020 . 2 . . . . A 35 CYS HB2 . 34776 1 316 . 1 . 1 35 35 CYS HB3 H 1 2.542 0.020 . 2 . . . . A 35 CYS HB3 . 34776 1 317 . 1 . 1 35 35 CYS CA C 13 56.651 0.400 . 1 . . . . A 35 CYS CA . 34776 1 318 . 1 . 1 35 35 CYS CB C 13 48.209 0.400 . 1 . . . . A 35 CYS CB . 34776 1 319 . 1 . 1 35 35 CYS N N 15 121.203 0.400 . 1 . . . . A 35 CYS N . 34776 1 320 . 1 . 1 36 36 SER H H 1 8.617 0.020 . 1 . . . . A 36 SER H . 34776 1 321 . 1 . 1 36 36 SER HA H 1 5.225 0.020 . 1 . . . . A 36 SER HA . 34776 1 322 . 1 . 1 36 36 SER HB2 H 1 3.534 0.020 . 2 . . . . A 36 SER HB2 . 34776 1 323 . 1 . 1 36 36 SER HB3 H 1 3.328 0.020 . 2 . . . . A 36 SER HB3 . 34776 1 324 . 1 . 1 36 36 SER CA C 13 57.766 0.400 . 1 . . . . A 36 SER CA . 34776 1 325 . 1 . 1 36 36 SER CB C 13 66.566 0.400 . 1 . . . . A 36 SER CB . 34776 1 326 . 1 . 1 36 36 SER N N 15 113.580 0.400 . 1 . . . . A 36 SER N . 34776 1 327 . 1 . 1 37 37 CYS H H 1 8.359 0.020 . 1 . . . . A 37 CYS H . 34776 1 328 . 1 . 1 37 37 CYS HA H 1 5.301 0.020 . 1 . . . . A 37 CYS HA . 34776 1 329 . 1 . 1 37 37 CYS HB2 H 1 2.923 0.020 . 1 . . . . A 37 CYS HB2 . 34776 1 330 . 1 . 1 37 37 CYS HB3 H 1 3.088 0.020 . 1 . . . . A 37 CYS HB3 . 34776 1 331 . 1 . 1 37 37 CYS CA C 13 55.585 0.400 . 1 . . . . A 37 CYS CA . 34776 1 332 . 1 . 1 37 37 CYS CB C 13 39.814 0.400 . 1 . . . . A 37 CYS CB . 34776 1 333 . 1 . 1 37 37 CYS N N 15 121.376 0.400 . 1 . . . . A 37 CYS N . 34776 1 334 . 1 . 1 38 38 ALA H H 1 10.040 0.020 . 1 . . . . A 38 ALA H . 34776 1 335 . 1 . 1 38 38 ALA HA H 1 4.661 0.020 . 1 . . . . A 38 ALA HA . 34776 1 336 . 1 . 1 38 38 ALA HB1 H 1 1.323 0.020 . 1 . . . . A 38 ALA HB1 . 34776 1 337 . 1 . 1 38 38 ALA HB2 H 1 1.323 0.020 . 1 . . . . A 38 ALA HB2 . 34776 1 338 . 1 . 1 38 38 ALA HB3 H 1 1.323 0.020 . 1 . . . . A 38 ALA HB3 . 34776 1 339 . 1 . 1 38 38 ALA CB C 13 19.232 0.400 . 1 . . . . A 38 ALA CB . 34776 1 340 . 1 . 1 38 38 ALA N N 15 129.619 0.400 . 1 . . . . A 38 ALA N . 34776 1 341 . 1 . 1 39 39 HIS H H 1 8.785 0.020 . 1 . . . . A 39 HIS H . 34776 1 342 . 1 . 1 39 39 HIS HA H 1 4.831 0.020 . 1 . . . . A 39 HIS HA . 34776 1 343 . 1 . 1 39 39 HIS HB2 H 1 3.050 0.020 . 2 . . . . A 39 HIS HB2 . 34776 1 344 . 1 . 1 39 39 HIS HB3 H 1 2.985 0.020 . 2 . . . . A 39 HIS HB3 . 34776 1 345 . 1 . 1 39 39 HIS HD2 H 1 7.164 0.020 . 1 . . . . A 39 HIS HD2 . 34776 1 346 . 1 . 1 39 39 HIS HE1 H 1 8.555 0.020 . 1 . . . . A 39 HIS HE1 . 34776 1 347 . 1 . 1 39 39 HIS CB C 13 28.634 0.400 . 1 . . . . A 39 HIS CB . 34776 1 348 . 1 . 1 39 39 HIS CD2 C 13 131.142 0.400 . 1 . . . . A 39 HIS CD2 . 34776 1 349 . 1 . 1 39 39 HIS CE1 C 13 136.494 0.400 . 1 . . . . A 39 HIS CE1 . 34776 1 350 . 1 . 1 39 39 HIS N N 15 120.341 0.400 . 1 . . . . A 39 HIS N . 34776 1 351 . 1 . 1 40 40 ALA H H 1 8.592 0.020 . 1 . . . . A 40 ALA H . 34776 1 352 . 1 . 1 40 40 ALA HA H 1 4.353 0.020 . 1 . . . . A 40 ALA HA . 34776 1 353 . 1 . 1 40 40 ALA HB1 H 1 0.784 0.020 . 1 . . . . A 40 ALA HB1 . 34776 1 354 . 1 . 1 40 40 ALA HB2 H 1 0.784 0.020 . 1 . . . . A 40 ALA HB2 . 34776 1 355 . 1 . 1 40 40 ALA HB3 H 1 0.784 0.020 . 1 . . . . A 40 ALA HB3 . 34776 1 356 . 1 . 1 40 40 ALA CA C 13 59.618 0.400 . 1 . . . . A 40 ALA CA . 34776 1 357 . 1 . 1 40 40 ALA CB C 13 20.665 0.400 . 1 . . . . A 40 ALA CB . 34776 1 358 . 1 . 1 40 40 ALA N N 15 132.147 0.400 . 1 . . . . A 40 ALA N . 34776 1 359 . 1 . 1 41 41 ASN H H 1 7.549 0.020 . 1 . . . . A 41 ASN H . 34776 1 360 . 1 . 1 41 41 ASN HA H 1 4.478 0.020 . 1 . . . . A 41 ASN HA . 34776 1 361 . 1 . 1 41 41 ASN HB2 H 1 3.075 0.020 . 2 . . . . A 41 ASN HB2 . 34776 1 362 . 1 . 1 41 41 ASN HB3 H 1 2.960 0.020 . 2 . . . . A 41 ASN HB3 . 34776 1 363 . 1 . 1 41 41 ASN HD21 H 1 7.675 0.020 . 2 . . . . A 41 ASN HD21 . 34776 1 364 . 1 . 1 41 41 ASN HD22 H 1 7.021 0.020 . 2 . . . . A 41 ASN HD22 . 34776 1 365 . 1 . 1 41 41 ASN CB C 13 39.295 0.400 . 1 . . . . A 41 ASN CB . 34776 1 366 . 1 . 1 41 41 ASN N N 15 113.724 0.400 . 1 . . . . A 41 ASN N . 34776 1 367 . 1 . 1 41 41 ASN ND2 N 15 113.481 0.400 . 1 . . . . A 41 ASN ND2 . 34776 1 368 . 1 . 1 42 42 LYS H H 1 8.349 0.020 . 1 . . . . A 42 LYS H . 34776 1 369 . 1 . 1 42 42 LYS HA H 1 4.045 0.020 . 1 . . . . A 42 LYS HA . 34776 1 370 . 1 . 1 42 42 LYS HB2 H 1 1.701 0.020 . 2 . . . . A 42 LYS HB2 . 34776 1 371 . 1 . 1 42 42 LYS HB3 H 1 1.573 0.020 . 2 . . . . A 42 LYS HB3 . 34776 1 372 . 1 . 1 42 42 LYS HG2 H 1 1.047 0.020 . 2 . . . . A 42 LYS HG2 . 34776 1 373 . 1 . 1 42 42 LYS HG3 H 1 0.798 0.020 . 2 . . . . A 42 LYS HG3 . 34776 1 374 . 1 . 1 42 42 LYS HD2 H 1 1.497 0.020 . 2 . . . . A 42 LYS HD2 . 34776 1 375 . 1 . 1 42 42 LYS HD3 H 1 1.497 0.020 . 2 . . . . A 42 LYS HD3 . 34776 1 376 . 1 . 1 42 42 LYS CA C 13 58.635 0.400 . 1 . . . . A 42 LYS CA . 34776 1 377 . 1 . 1 42 42 LYS CB C 13 32.139 0.400 . 1 . . . . A 42 LYS CB . 34776 1 378 . 1 . 1 42 42 LYS CG C 13 23.771 0.400 . 1 . . . . A 42 LYS CG . 34776 1 379 . 1 . 1 42 42 LYS CD C 13 29.259 0.400 . 1 . . . . A 42 LYS CD . 34776 1 380 . 1 . 1 42 42 LYS N N 15 117.757 0.400 . 1 . . . . A 42 LYS N . 34776 1 381 . 1 . 1 43 43 TYR H H 1 7.867 0.020 . 1 . . . . A 43 TYR H . 34776 1 382 . 1 . 1 43 43 TYR HA H 1 4.437 0.020 . 1 . . . . A 43 TYR HA . 34776 1 383 . 1 . 1 43 43 TYR HB2 H 1 2.930 0.020 . 1 . . . . A 43 TYR HB2 . 34776 1 384 . 1 . 1 43 43 TYR HB3 H 1 3.206 0.020 . 1 . . . . A 43 TYR HB3 . 34776 1 385 . 1 . 1 43 43 TYR HD1 H 1 7.061 0.020 . 1 . . . . A 43 TYR HD1 . 34776 1 386 . 1 . 1 43 43 TYR HD2 H 1 7.061 0.020 . 1 . . . . A 43 TYR HD2 . 34776 1 387 . 1 . 1 43 43 TYR HE1 H 1 6.834 0.020 . 1 . . . . A 43 TYR HE1 . 34776 1 388 . 1 . 1 43 43 TYR HE2 H 1 6.834 0.020 . 1 . . . . A 43 TYR HE2 . 34776 1 389 . 1 . 1 43 43 TYR CB C 13 37.402 0.400 . 1 . . . . A 43 TYR CB . 34776 1 390 . 1 . 1 43 43 TYR CD2 C 13 133.046 0.400 . 3 . . . . A 43 TYR CD2 . 34776 1 391 . 1 . 1 43 43 TYR CE2 C 13 118.363 0.400 . 3 . . . . A 43 TYR CE2 . 34776 1 392 . 1 . 1 43 43 TYR N N 15 119.460 0.400 . 1 . . . . A 43 TYR N . 34776 1 393 . 1 . 1 44 44 PHE H H 1 7.995 0.020 . 1 . . . . A 44 PHE H . 34776 1 394 . 1 . 1 44 44 PHE HA H 1 4.139 0.020 . 1 . . . . A 44 PHE HA . 34776 1 395 . 1 . 1 44 44 PHE HB2 H 1 2.943 0.020 . 1 . . . . A 44 PHE HB2 . 34776 1 396 . 1 . 1 44 44 PHE HB3 H 1 3.144 0.020 . 1 . . . . A 44 PHE HB3 . 34776 1 397 . 1 . 1 44 44 PHE HD1 H 1 7.160 0.020 . 1 . . . . A 44 PHE HD1 . 34776 1 398 . 1 . 1 44 44 PHE HD2 H 1 7.160 0.020 . 1 . . . . A 44 PHE HD2 . 34776 1 399 . 1 . 1 44 44 PHE HE1 H 1 7.171 0.020 . 1 . . . . A 44 PHE HE1 . 34776 1 400 . 1 . 1 44 44 PHE HE2 H 1 7.171 0.020 . 1 . . . . A 44 PHE HE2 . 34776 1 401 . 1 . 1 44 44 PHE HZ H 1 7.295 0.020 . 1 . . . . A 44 PHE HZ . 34776 1 402 . 1 . 1 44 44 PHE CA C 13 61.515 0.400 . 1 . . . . A 44 PHE CA . 34776 1 403 . 1 . 1 44 44 PHE CB C 13 40.518 0.400 . 1 . . . . A 44 PHE CB . 34776 1 404 . 1 . 1 44 44 PHE CD2 C 13 132.301 0.400 . 3 . . . . A 44 PHE CD2 . 34776 1 405 . 1 . 1 44 44 PHE CE2 C 13 131.882 0.400 . 3 . . . . A 44 PHE CE2 . 34776 1 406 . 1 . 1 44 44 PHE CZ C 13 131.871 0.400 . 1 . . . . A 44 PHE CZ . 34776 1 407 . 1 . 1 44 44 PHE N N 15 122.280 0.400 . 1 . . . . A 44 PHE N . 34776 1 408 . 1 . 1 45 45 CYS H H 1 8.269 0.020 . 1 . . . . A 45 CYS H . 34776 1 409 . 1 . 1 45 45 CYS HA H 1 4.599 0.020 . 1 . . . . A 45 CYS HA . 34776 1 410 . 1 . 1 45 45 CYS HB2 H 1 3.187 0.020 . 2 . . . . A 45 CYS HB2 . 34776 1 411 . 1 . 1 45 45 CYS HB3 H 1 2.933 0.020 . 2 . . . . A 45 CYS HB3 . 34776 1 412 . 1 . 1 45 45 CYS CB C 13 40.501 0.400 . 1 . . . . A 45 CYS CB . 34776 1 413 . 1 . 1 45 45 CYS N N 15 117.320 0.400 . 1 . . . . A 45 CYS N . 34776 1 414 . 1 . 1 46 46 ASN H H 1 7.839 0.020 . 1 . . . . A 46 ASN H . 34776 1 415 . 1 . 1 46 46 ASN HA H 1 4.249 0.020 . 1 . . . . A 46 ASN HA . 34776 1 416 . 1 . 1 46 46 ASN HB2 H 1 2.748 0.020 . 2 . . . . A 46 ASN HB2 . 34776 1 417 . 1 . 1 46 46 ASN HB3 H 1 2.748 0.020 . 2 . . . . A 46 ASN HB3 . 34776 1 418 . 1 . 1 46 46 ASN HD21 H 1 8.308 0.020 . 2 . . . . A 46 ASN HD21 . 34776 1 419 . 1 . 1 46 46 ASN HD22 H 1 6.590 0.020 . 2 . . . . A 46 ASN HD22 . 34776 1 420 . 1 . 1 46 46 ASN CA C 13 56.301 0.400 . 1 . . . . A 46 ASN CA . 34776 1 421 . 1 . 1 46 46 ASN CB C 13 37.785 0.400 . 1 . . . . A 46 ASN CB . 34776 1 422 . 1 . 1 46 46 ASN N N 15 115.684 0.400 . 1 . . . . A 46 ASN N . 34776 1 423 . 1 . 1 46 46 ASN ND2 N 15 114.272 0.400 . 1 . . . . A 46 ASN ND2 . 34776 1 424 . 1 . 1 47 47 ARG H H 1 7.124 0.020 . 1 . . . . A 47 ARG H . 34776 1 425 . 1 . 1 47 47 ARG HA H 1 4.068 0.020 . 1 . . . . A 47 ARG HA . 34776 1 426 . 1 . 1 47 47 ARG HB2 H 1 1.691 0.020 . 2 . . . . A 47 ARG HB2 . 34776 1 427 . 1 . 1 47 47 ARG HB3 H 1 1.673 0.020 . 2 . . . . A 47 ARG HB3 . 34776 1 428 . 1 . 1 47 47 ARG HG2 H 1 1.558 0.020 . 2 . . . . A 47 ARG HG2 . 34776 1 429 . 1 . 1 47 47 ARG HG3 H 1 1.558 0.020 . 2 . . . . A 47 ARG HG3 . 34776 1 430 . 1 . 1 47 47 ARG HD2 H 1 3.163 0.020 . 2 . . . . A 47 ARG HD2 . 34776 1 431 . 1 . 1 47 47 ARG HD3 H 1 3.163 0.020 . 2 . . . . A 47 ARG HD3 . 34776 1 432 . 1 . 1 47 47 ARG HE H 1 7.254 0.020 . 1 . . . . A 47 ARG HE . 34776 1 433 . 1 . 1 47 47 ARG CA C 13 58.042 0.400 . 1 . . . . A 47 ARG CA . 34776 1 434 . 1 . 1 47 47 ARG CB C 13 29.780 0.400 . 1 . . . . A 47 ARG CB . 34776 1 435 . 1 . 1 47 47 ARG CG C 13 26.993 0.400 . 1 . . . . A 47 ARG CG . 34776 1 436 . 1 . 1 47 47 ARG CD C 13 43.337 0.400 . 1 . . . . A 47 ARG CD . 34776 1 437 . 1 . 1 47 47 ARG N N 15 118.867 0.400 . 1 . . . . A 47 ARG N . 34776 1 438 . 1 . 1 47 47 ARG NE N 15 84.722 0.400 . 1 . . . . A 47 ARG NE . 34776 1 439 . 1 . 1 48 48 LYS H H 1 8.498 0.020 . 1 . . . . A 48 LYS H . 34776 1 440 . 1 . 1 48 48 LYS HA H 1 3.489 0.020 . 1 . . . . A 48 LYS HA . 34776 1 441 . 1 . 1 48 48 LYS HB2 H 1 1.840 0.020 . 2 . . . . A 48 LYS HB2 . 34776 1 442 . 1 . 1 48 48 LYS HB3 H 1 1.819 0.020 . 2 . . . . A 48 LYS HB3 . 34776 1 443 . 1 . 1 48 48 LYS HG2 H 1 1.291 0.020 . 2 . . . . A 48 LYS HG2 . 34776 1 444 . 1 . 1 48 48 LYS HG3 H 1 1.291 0.020 . 2 . . . . A 48 LYS HG3 . 34776 1 445 . 1 . 1 48 48 LYS HD2 H 1 1.204 0.020 . 2 . . . . A 48 LYS HD2 . 34776 1 446 . 1 . 1 48 48 LYS HD3 H 1 1.204 0.020 . 2 . . . . A 48 LYS HD3 . 34776 1 447 . 1 . 1 48 48 LYS CA C 13 60.111 0.400 . 1 . . . . A 48 LYS CA . 34776 1 448 . 1 . 1 48 48 LYS CB C 13 33.107 0.400 . 1 . . . . A 48 LYS CB . 34776 1 449 . 1 . 1 48 48 LYS CG C 13 22.747 0.400 . 1 . . . . A 48 LYS CG . 34776 1 450 . 1 . 1 48 48 LYS CD C 13 32.361 0.400 . 1 . . . . A 48 LYS CD . 34776 1 451 . 1 . 1 48 48 LYS N N 15 123.600 0.400 . 1 . . . . A 48 LYS N . 34776 1 452 . 1 . 1 49 49 LYS H H 1 8.168 0.020 . 1 . . . . A 49 LYS H . 34776 1 453 . 1 . 1 49 49 LYS HA H 1 3.883 0.020 . 1 . . . . A 49 LYS HA . 34776 1 454 . 1 . 1 49 49 LYS HB2 H 1 1.791 0.020 . 2 . . . . A 49 LYS HB2 . 34776 1 455 . 1 . 1 49 49 LYS HB3 H 1 1.767 0.020 . 2 . . . . A 49 LYS HB3 . 34776 1 456 . 1 . 1 49 49 LYS HG2 H 1 1.400 0.020 . 2 . . . . A 49 LYS HG2 . 34776 1 457 . 1 . 1 49 49 LYS HG3 H 1 1.400 0.020 . 2 . . . . A 49 LYS HG3 . 34776 1 458 . 1 . 1 49 49 LYS HD2 H 1 1.618 0.020 . 2 . . . . A 49 LYS HD2 . 34776 1 459 . 1 . 1 49 49 LYS HD3 H 1 1.618 0.020 . 2 . . . . A 49 LYS HD3 . 34776 1 460 . 1 . 1 49 49 LYS CA C 13 59.287 0.400 . 1 . . . . A 49 LYS CA . 34776 1 461 . 1 . 1 49 49 LYS CB C 13 32.403 0.400 . 1 . . . . A 49 LYS CB . 34776 1 462 . 1 . 1 49 49 LYS CG C 13 24.494 0.400 . 1 . . . . A 49 LYS CG . 34776 1 463 . 1 . 1 49 49 LYS CD C 13 28.957 0.400 . 1 . . . . A 49 LYS CD . 34776 1 464 . 1 . 1 49 49 LYS N N 15 116.571 0.400 . 1 . . . . A 49 LYS N . 34776 1 465 . 1 . 1 50 50 GLU H H 1 6.951 0.020 . 1 . . . . A 50 GLU H . 34776 1 466 . 1 . 1 50 50 GLU HA H 1 4.111 0.020 . 1 . . . . A 50 GLU HA . 34776 1 467 . 1 . 1 50 50 GLU HB2 H 1 2.052 0.020 . 2 . . . . A 50 GLU HB2 . 34776 1 468 . 1 . 1 50 50 GLU HB3 H 1 2.035 0.020 . 2 . . . . A 50 GLU HB3 . 34776 1 469 . 1 . 1 50 50 GLU HG2 H 1 2.367 0.020 . 2 . . . . A 50 GLU HG2 . 34776 1 470 . 1 . 1 50 50 GLU HG3 H 1 2.241 0.020 . 2 . . . . A 50 GLU HG3 . 34776 1 471 . 1 . 1 50 50 GLU CA C 13 57.815 0.400 . 1 . . . . A 50 GLU CA . 34776 1 472 . 1 . 1 50 50 GLU CB C 13 29.818 0.400 . 1 . . . . A 50 GLU CB . 34776 1 473 . 1 . 1 50 50 GLU CG C 13 35.408 0.400 . 1 . . . . A 50 GLU CG . 34776 1 474 . 1 . 1 50 50 GLU N N 15 115.529 0.400 . 1 . . . . A 50 GLU N . 34776 1 475 . 1 . 1 51 51 LYS H H 1 7.847 0.020 . 1 . . . . A 51 LYS H . 34776 1 476 . 1 . 1 51 51 LYS HA H 1 4.250 0.020 . 1 . . . . A 51 LYS HA . 34776 1 477 . 1 . 1 51 51 LYS HB2 H 1 1.886 0.020 . 2 . . . . A 51 LYS HB2 . 34776 1 478 . 1 . 1 51 51 LYS HB3 H 1 1.813 0.020 . 2 . . . . A 51 LYS HB3 . 34776 1 479 . 1 . 1 51 51 LYS HG2 H 1 1.474 0.020 . 2 . . . . A 51 LYS HG2 . 34776 1 480 . 1 . 1 51 51 LYS HG3 H 1 1.474 0.020 . 2 . . . . A 51 LYS HG3 . 34776 1 481 . 1 . 1 51 51 LYS HD2 H 1 1.646 0.020 . 2 . . . . A 51 LYS HD2 . 34776 1 482 . 1 . 1 51 51 LYS HD3 H 1 1.646 0.020 . 2 . . . . A 51 LYS HD3 . 34776 1 483 . 1 . 1 51 51 LYS HE2 H 1 2.959 0.020 . 2 . . . . A 51 LYS HE2 . 34776 1 484 . 1 . 1 51 51 LYS HE3 H 1 2.959 0.020 . 2 . . . . A 51 LYS HE3 . 34776 1 485 . 1 . 1 51 51 LYS CA C 13 58.200 0.400 . 1 . . . . A 51 LYS CA . 34776 1 486 . 1 . 1 51 51 LYS CB C 13 33.412 0.400 . 1 . . . . A 51 LYS CB . 34776 1 487 . 1 . 1 51 51 LYS CG C 13 25.034 0.400 . 1 . . . . A 51 LYS CG . 34776 1 488 . 1 . 1 51 51 LYS CD C 13 29.180 0.400 . 1 . . . . A 51 LYS CD . 34776 1 489 . 1 . 1 51 51 LYS CE C 13 42.162 0.400 . 1 . . . . A 51 LYS CE . 34776 1 490 . 1 . 1 51 51 LYS N N 15 117.679 0.400 . 1 . . . . A 51 LYS N . 34776 1 491 . 1 . 1 52 52 CYS H H 1 8.279 0.020 . 1 . . . . A 52 CYS H . 34776 1 492 . 1 . 1 52 52 CYS HA H 1 4.858 0.020 . 1 . . . . A 52 CYS HA . 34776 1 493 . 1 . 1 52 52 CYS HB2 H 1 2.796 0.020 . 1 . . . . A 52 CYS HB2 . 34776 1 494 . 1 . 1 52 52 CYS HB3 H 1 3.273 0.020 . 1 . . . . A 52 CYS HB3 . 34776 1 495 . 1 . 1 52 52 CYS CA C 13 53.583 0.400 . 1 . . . . A 52 CYS CA . 34776 1 496 . 1 . 1 52 52 CYS CB C 13 37.534 0.400 . 1 . . . . A 52 CYS CB . 34776 1 497 . 1 . 1 52 52 CYS N N 15 116.723 0.400 . 1 . . . . A 52 CYS N . 34776 1 498 . 1 . 1 53 53 LYS H H 1 7.653 0.020 . 1 . . . . A 53 LYS H . 34776 1 499 . 1 . 1 53 53 LYS HA H 1 4.177 0.020 . 1 . . . . A 53 LYS HA . 34776 1 500 . 1 . 1 53 53 LYS HB2 H 1 1.837 0.020 . 2 . . . . A 53 LYS HB2 . 34776 1 501 . 1 . 1 53 53 LYS HB3 H 1 1.837 0.020 . 2 . . . . A 53 LYS HB3 . 34776 1 502 . 1 . 1 53 53 LYS HG2 H 1 1.371 0.020 . 2 . . . . A 53 LYS HG2 . 34776 1 503 . 1 . 1 53 53 LYS HG3 H 1 1.371 0.020 . 2 . . . . A 53 LYS HG3 . 34776 1 504 . 1 . 1 53 53 LYS HD2 H 1 1.653 0.020 . 2 . . . . A 53 LYS HD2 . 34776 1 505 . 1 . 1 53 53 LYS HD3 H 1 1.653 0.020 . 2 . . . . A 53 LYS HD3 . 34776 1 506 . 1 . 1 53 53 LYS HE2 H 1 2.973 0.020 . 2 . . . . A 53 LYS HE2 . 34776 1 507 . 1 . 1 53 53 LYS HE3 H 1 2.973 0.020 . 2 . . . . A 53 LYS HE3 . 34776 1 508 . 1 . 1 53 53 LYS CA C 13 57.032 0.400 . 1 . . . . A 53 LYS CA . 34776 1 509 . 1 . 1 53 53 LYS CB C 13 32.565 0.400 . 1 . . . . A 53 LYS CB . 34776 1 510 . 1 . 1 53 53 LYS CG C 13 24.809 0.400 . 1 . . . . A 53 LYS CG . 34776 1 511 . 1 . 1 53 53 LYS CD C 13 29.657 0.400 . 1 . . . . A 53 LYS CD . 34776 1 512 . 1 . 1 53 53 LYS CE C 13 42.168 0.400 . 1 . . . . A 53 LYS CE . 34776 1 513 . 1 . 1 53 53 LYS N N 15 121.721 0.400 . 1 . . . . A 53 LYS N . 34776 1 514 . 1 . 1 54 54 LYS H H 1 8.254 0.020 . 1 . . . . A 54 LYS H . 34776 1 515 . 1 . 1 54 54 LYS HA H 1 4.309 0.020 . 1 . . . . A 54 LYS HA . 34776 1 516 . 1 . 1 54 54 LYS HB2 H 1 1.700 0.020 . 1 . . . . A 54 LYS HB2 . 34776 1 517 . 1 . 1 54 54 LYS HB3 H 1 1.831 0.020 . 1 . . . . A 54 LYS HB3 . 34776 1 518 . 1 . 1 54 54 LYS HG2 H 1 1.400 0.020 . 2 . . . . A 54 LYS HG2 . 34776 1 519 . 1 . 1 54 54 LYS HG3 H 1 1.400 0.020 . 2 . . . . A 54 LYS HG3 . 34776 1 520 . 1 . 1 54 54 LYS HD2 H 1 1.650 0.020 . 2 . . . . A 54 LYS HD2 . 34776 1 521 . 1 . 1 54 54 LYS HD3 H 1 1.650 0.020 . 2 . . . . A 54 LYS HD3 . 34776 1 522 . 1 . 1 54 54 LYS HE2 H 1 2.971 0.020 . 2 . . . . A 54 LYS HE2 . 34776 1 523 . 1 . 1 54 54 LYS HE3 H 1 2.971 0.020 . 2 . . . . A 54 LYS HE3 . 34776 1 524 . 1 . 1 54 54 LYS CA C 13 56.002 0.400 . 1 . . . . A 54 LYS CA . 34776 1 525 . 1 . 1 54 54 LYS CB C 13 33.118 0.400 . 1 . . . . A 54 LYS CB . 34776 1 526 . 1 . 1 54 54 LYS CG C 13 24.831 0.400 . 1 . . . . A 54 LYS CG . 34776 1 527 . 1 . 1 54 54 LYS CD C 13 29.704 0.400 . 1 . . . . A 54 LYS CD . 34776 1 528 . 1 . 1 54 54 LYS CE C 13 42.167 0.400 . 1 . . . . A 54 LYS CE . 34776 1 529 . 1 . 1 54 54 LYS N N 15 122.699 0.400 . 1 . . . . A 54 LYS N . 34776 1 530 . 1 . 1 55 55 ALA H H 1 7.909 0.020 . 1 . . . . A 55 ALA H . 34776 1 531 . 1 . 1 55 55 ALA HA H 1 4.046 0.020 . 1 . . . . A 55 ALA HA . 34776 1 532 . 1 . 1 55 55 ALA HB1 H 1 1.288 0.020 . 1 . . . . A 55 ALA HB1 . 34776 1 533 . 1 . 1 55 55 ALA HB2 H 1 1.288 0.020 . 1 . . . . A 55 ALA HB2 . 34776 1 534 . 1 . 1 55 55 ALA HB3 H 1 1.288 0.020 . 1 . . . . A 55 ALA HB3 . 34776 1 535 . 1 . 1 55 55 ALA CA C 13 53.665 0.400 . 1 . . . . A 55 ALA CA . 34776 1 536 . 1 . 1 55 55 ALA CB C 13 20.201 0.400 . 1 . . . . A 55 ALA CB . 34776 1 537 . 1 . 1 55 55 ALA N N 15 131.016 0.400 . 1 . . . . A 55 ALA N . 34776 1 stop_ save_