data_27086 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27086 _Entry.Title ; Heteronuclear chemical shifts of native cytotoxin-1 from N. oxiana ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-27 _Entry.Accession_date 2017-04-27 _Entry.Last_release_date 2017-04-27 _Entry.Original_release_date 2017-04-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Obtained at natural abundance of 13C, 15N nuclei via comparison with recombinant 13C,15N-labeled toxin, containing additional Met0-residue at the N-terminus. ; _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 Maxim Dubinnyi . A. . . 27086 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry' . 27086 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27086 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 27086 '15N chemical shifts' 61 27086 '1H chemical shifts' 434 27086 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 . . 2017-09-15 . original BMRB . 27086 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5NPN 'refined structure of native cytotoxin-1 from N. oxiana' 27086 PDB 5T8A 'recombinant cytotoxin-1' 27086 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27086 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28749688 _Citation.Full_citation . _Citation.Title ; Structural and Dynamic "Portraits" of Recombinant and Native Cytotoxin I from Naja oxiana: How Close Are They? ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 4468 _Citation.Page_last 4477 _Citation.Year 2017 _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 Peter Dubovskii P. V. . . 27086 1 2 Maxim Dubinnyi M. A. . . 27086 1 3 Anastasia Konshina A. G. . . 27086 1 4 Ekaterina Kazakova E. D. . . 27086 1 5 Galina Sorokoumova G. M. . . 27086 1 6 Tatyana Ilyasova T. M. . . 27086 1 7 Mikhail Shulepko M. A. . . 27086 1 8 Rita Chertkova R. V. . . 27086 1 9 Ekaterina Lyukmanova E. N. . . 27086 1 10 Dmitry Dolgikh D. A. . . 27086 1 11 Alexander Arseniev A. S. . . 27086 1 12 Roman Efremov R. G. . . 27086 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'chemical shifts' 27086 1 'molecular dynamics' 27086 1 'recombinant production' 27086 1 'spatial structure' 27086 1 'three-finger cytotoxins (cardiotoxins)' 27086 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27086 _Assembly.ID 1 _Assembly.Name 'single polypeptide chain' _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 'cytotoxin-1, major form' 1 $cytotoxin-1 A . yes native no no . . . 27086 1 2 'cytotoxin-1, minor form' 1 $cytotoxin-1 A . yes native no no . . . 27086 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_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_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 3 3 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 27086 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 27086 1 3 disulfide single . 1 . 1 CYS 42 42 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . 27086 1 4 disulfide single . 1 . 1 CYS 54 54 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 27086 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytotoxin-1 _Entity.Sf_category entity _Entity.Sf_framecode cytotoxin-1 _Entity.Entry_ID 27086 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cytotoxin-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 ; LKCNKLVPIAYKTCPEGKNL CYKMFMMSDLTIPVKRGCID VCPKNSLLVKYVCCNTDRCN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6813.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP P01451 . . . . . . . . . . . . . . . . 27086 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 . LEU . 27086 1 2 . LYS . 27086 1 3 . CYS . 27086 1 4 . ASN . 27086 1 5 . LYS . 27086 1 6 . LEU . 27086 1 7 . VAL . 27086 1 8 . PRO . 27086 1 9 . ILE . 27086 1 10 . ALA . 27086 1 11 . TYR . 27086 1 12 . LYS . 27086 1 13 . THR . 27086 1 14 . CYS . 27086 1 15 . PRO . 27086 1 16 . GLU . 27086 1 17 . GLY . 27086 1 18 . LYS . 27086 1 19 . ASN . 27086 1 20 . LEU . 27086 1 21 . CYS . 27086 1 22 . TYR . 27086 1 23 . LYS . 27086 1 24 . MET . 27086 1 25 . PHE . 27086 1 26 . MET . 27086 1 27 . MET . 27086 1 28 . SER . 27086 1 29 . ASP . 27086 1 30 . LEU . 27086 1 31 . THR . 27086 1 32 . ILE . 27086 1 33 . PRO . 27086 1 34 . VAL . 27086 1 35 . LYS . 27086 1 36 . ARG . 27086 1 37 . GLY . 27086 1 38 . CYS . 27086 1 39 . ILE . 27086 1 40 . ASP . 27086 1 41 . VAL . 27086 1 42 . CYS . 27086 1 43 . PRO . 27086 1 44 . LYS . 27086 1 45 . ASN . 27086 1 46 . SER . 27086 1 47 . LEU . 27086 1 48 . LEU . 27086 1 49 . VAL . 27086 1 50 . LYS . 27086 1 51 . TYR . 27086 1 52 . VAL . 27086 1 53 . CYS . 27086 1 54 . CYS . 27086 1 55 . ASN . 27086 1 56 . THR . 27086 1 57 . ASP . 27086 1 58 . ARG . 27086 1 59 . CYS . 27086 1 60 . ASN . 27086 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 27086 1 . LYS 2 2 27086 1 . CYS 3 3 27086 1 . ASN 4 4 27086 1 . LYS 5 5 27086 1 . LEU 6 6 27086 1 . VAL 7 7 27086 1 . PRO 8 8 27086 1 . ILE 9 9 27086 1 . ALA 10 10 27086 1 . TYR 11 11 27086 1 . LYS 12 12 27086 1 . THR 13 13 27086 1 . CYS 14 14 27086 1 . PRO 15 15 27086 1 . GLU 16 16 27086 1 . GLY 17 17 27086 1 . LYS 18 18 27086 1 . ASN 19 19 27086 1 . LEU 20 20 27086 1 . CYS 21 21 27086 1 . TYR 22 22 27086 1 . LYS 23 23 27086 1 . MET 24 24 27086 1 . PHE 25 25 27086 1 . MET 26 26 27086 1 . MET 27 27 27086 1 . SER 28 28 27086 1 . ASP 29 29 27086 1 . LEU 30 30 27086 1 . THR 31 31 27086 1 . ILE 32 32 27086 1 . PRO 33 33 27086 1 . VAL 34 34 27086 1 . LYS 35 35 27086 1 . ARG 36 36 27086 1 . GLY 37 37 27086 1 . CYS 38 38 27086 1 . ILE 39 39 27086 1 . ASP 40 40 27086 1 . VAL 41 41 27086 1 . CYS 42 42 27086 1 . PRO 43 43 27086 1 . LYS 44 44 27086 1 . ASN 45 45 27086 1 . SER 46 46 27086 1 . LEU 47 47 27086 1 . LEU 48 48 27086 1 . VAL 49 49 27086 1 . LYS 50 50 27086 1 . TYR 51 51 27086 1 . VAL 52 52 27086 1 . CYS 53 53 27086 1 . CYS 54 54 27086 1 . ASN 55 55 27086 1 . THR 56 56 27086 1 . ASP 57 57 27086 1 . ARG 58 58 27086 1 . CYS 59 59 27086 1 . ASN 60 60 27086 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 27086 _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 $cytotoxin-1 . 8657 organism . 'Naja oxiana' 'Central Asian cobra' . . Eukaryota Metazoa Naja oxiana . . . . . . . . . . . . . 27086 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 27086 _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 $cytotoxin-1 . 'purified from the natural source' 'Naja oxiana' . . . Naja oxiana . . . . . . . . . 'purified from venom of cobra N. oxiana' 27086 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27086 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.1, TE=303 K' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cytotoxin-1 'natural abundance' . . 1 $cytotoxin-1 . . 3 . . mM 0.1 . . . 27086 1 2 H2O 'natural abundance' . . . . . . 0.5 . . mL 0.01 . . . 27086 1 3 D2O '[U-99% 2H]' . . . . . . 0.1 . . mL 0.01 . . . 27086 1 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 27086 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27086 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cytotoxin-1 'natural abundance' . . 1 $cytotoxin-1 . . 3 . . mM 0.1 . . . 27086 2 2 D2O '[U-100% 2H]' . . . . . . 0.6 . . mL 0.01 . . . 27086 2 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 27086 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 27086 _Sample_condition_list.ID 1 _Sample_condition_list.Details 90%H2O/10%D2O 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' 50 1 mM 27086 1 pH 6.1 0.1 pH 27086 1 pressure 1 1 bar 27086 1 temperature 303 0.1 K 27086 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 27086 _Sample_condition_list.ID 2 _Sample_condition_list.Details '100% D2O' 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' 50 1 mM 27086 2 pD 6.1 0.1 pH 27086 2 temperature 303 0.1 K 27086 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27086 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27086 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 27086 1 collection 27086 1 'data analysis' 27086 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27086 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'ordinary probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27086 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 'ordinary probehead' . . 27086 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 27086 _Experiment_list.ID 1 _Experiment_list.Details 'All spectra were acquired with Avance (Bruker) spectrometer, operating at 700.13 MHz 1H-frequency.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 9 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27086 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27086 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; 1H chemical shifts were referenced to water signal (4.75 ppm at 303 K). Indirect referencing for 13C, 15N- chemical shifts was used. ; 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 water protons . . . . ppm 4.75 internal indirect 0.251449530 . . . . . 27086 1 H 1 water protons . . . . ppm 4.75 internal direct 1 . . . . . 27086 1 N 15 water protons . . . . ppm 4.75 internal indirect 0.101329118 . . . . . 27086 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27086 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27086 1 2 '2D 1H-13C HSQC' . . . 27086 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27086 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU H H 1 8.690 0.020 . 1 . . . . 1 LEU H . 27086 1 2 . 1 1 1 1 LEU HA H 1 4.082 0.020 . 1 . . . . 1 LEU HA . 27086 1 3 . 1 1 1 1 LEU HB2 H 1 1.392 0.020 . 2 . . . . 1 LEU HB2 . 27086 1 4 . 1 1 1 1 LEU HB3 H 1 1.458 0.020 . 2 . . . . 1 LEU HB3 . 27086 1 5 . 1 1 1 1 LEU HG H 1 1.231 0.020 . 1 . . . . 1 LEU HG . 27086 1 6 . 1 1 1 1 LEU HD11 H 1 0.732 0.020 . 1 . . . . 1 LEU QD1 . 27086 1 7 . 1 1 1 1 LEU HD12 H 1 0.732 0.020 . 1 . . . . 1 LEU QD1 . 27086 1 8 . 1 1 1 1 LEU HD13 H 1 0.732 0.020 . 1 . . . . 1 LEU QD1 . 27086 1 9 . 1 1 1 1 LEU HD21 H 1 0.789 0.020 . 1 . . . . 1 LEU QD2 . 27086 1 10 . 1 1 1 1 LEU HD22 H 1 0.789 0.020 . 1 . . . . 1 LEU QD2 . 27086 1 11 . 1 1 1 1 LEU HD23 H 1 0.789 0.020 . 1 . . . . 1 LEU QD2 . 27086 1 12 . 1 1 1 1 LEU CA C 13 52.635 0.300 . 1 . . . . 1 LEU CA . 27086 1 13 . 1 1 1 1 LEU CB C 13 42.402 0.300 . 1 . . . . 1 LEU CB . 27086 1 14 . 1 1 1 1 LEU CG C 13 29.739 0.300 . 1 . . . . 1 LEU CG . 27086 1 15 . 1 1 1 1 LEU CD1 C 13 21.235 0.300 . 1 . . . . 1 LEU CD1 . 27086 1 16 . 1 1 1 1 LEU CD2 C 13 19.649 0.300 . 1 . . . . 1 LEU CD2 . 27086 1 17 . 1 1 1 1 LEU N N 15 128.169 0.300 . 1 . . . . 1 LEU N . 27086 1 18 . 1 1 2 2 LYS H H 1 8.161 0.020 . 1 . . . . 2 LYS H . 27086 1 19 . 1 1 2 2 LYS HA H 1 5.240 0.020 . 1 . . . . 2 LYS HA . 27086 1 20 . 1 1 2 2 LYS HB2 H 1 1.358 0.020 . 1 . . . . 2 LYS HB2 . 27086 1 21 . 1 1 2 2 LYS HB3 H 1 1.289 0.020 . 1 . . . . 2 LYS HB3 . 27086 1 22 . 1 1 2 2 LYS HG2 H 1 1.291 0.020 . 2 . . . . 2 LYS HG2 . 27086 1 23 . 1 1 2 2 LYS HG3 H 1 1.282 0.020 . 2 . . . . 2 LYS HG3 . 27086 1 24 . 1 1 2 2 LYS HD2 H 1 1.185 0.020 . 2 . . . . 2 LYS QD . 27086 1 25 . 1 1 2 2 LYS HD3 H 1 1.185 0.020 . 2 . . . . 2 LYS QD . 27086 1 26 . 1 1 2 2 LYS HE2 H 1 2.795 0.020 . 2 . . . . 2 LYS HE2 . 27086 1 27 . 1 1 2 2 LYS HE3 H 1 2.861 0.020 . 2 . . . . 2 LYS HE3 . 27086 1 28 . 1 1 2 2 LYS CA C 13 51.719 0.300 . 1 . . . . 2 LYS CA . 27086 1 29 . 1 1 2 2 LYS CB C 13 32.854 0.300 . 1 . . . . 2 LYS CB . 27086 1 30 . 1 1 2 2 LYS CG C 13 21.960 0.300 . 1 . . . . 2 LYS CG . 27086 1 31 . 1 1 2 2 LYS CD C 13 26.786 0.300 . 1 . . . . 2 LYS CD . 27086 1 32 . 1 1 2 2 LYS CE C 13 39.125 0.300 . 1 . . . . 2 LYS CE . 27086 1 33 . 1 1 2 2 LYS N N 15 122.796 0.300 . 1 . . . . 2 LYS N . 27086 1 34 . 1 1 3 3 CYS H H 1 8.716 0.020 . 1 . . . . 3 CYS H . 27086 1 35 . 1 1 3 3 CYS HA H 1 5.073 0.020 . 1 . . . . 3 CYS HA . 27086 1 36 . 1 1 3 3 CYS HB2 H 1 2.416 0.020 . 1 . . . . 3 CYS HB2 . 27086 1 37 . 1 1 3 3 CYS HB3 H 1 2.808 0.020 . 1 . . . . 3 CYS HB3 . 27086 1 38 . 1 1 3 3 CYS CA C 13 49.345 0.300 . 1 . . . . 3 CYS CA . 27086 1 39 . 1 1 3 3 CYS CB C 13 38.393 0.300 . 1 . . . . 3 CYS CB . 27086 1 40 . 1 1 3 3 CYS N N 15 117.188 0.300 . 1 . . . . 3 CYS N . 27086 1 41 . 1 1 4 4 ASN H H 1 9.643 0.020 . 1 . . . . 4 ASN H . 27086 1 42 . 1 1 4 4 ASN HA H 1 4.879 0.020 . 1 . . . . 4 ASN HA . 27086 1 43 . 1 1 4 4 ASN HB2 H 1 2.242 0.020 . 1 . . . . 4 ASN HB2 . 27086 1 44 . 1 1 4 4 ASN HB3 H 1 2.661 0.020 . 1 . . . . 4 ASN HB3 . 27086 1 45 . 1 1 4 4 ASN HD21 H 1 7.597 0.020 . 1 . . . . 4 ASN HD21 . 27086 1 46 . 1 1 4 4 ASN HD22 H 1 6.647 0.020 . 1 . . . . 4 ASN HD22 . 27086 1 47 . 1 1 4 4 ASN CA C 13 52.017 0.300 . 1 . . . . 4 ASN CA . 27086 1 48 . 1 1 4 4 ASN CB C 13 36.053 0.300 . 1 . . . . 4 ASN CB . 27086 1 49 . 1 1 4 4 ASN N N 15 121.856 0.300 . 1 . . . . 4 ASN N . 27086 1 50 . 1 1 4 4 ASN ND2 N 15 115.034 0.300 . 1 . . . . 4 ASN ND2 . 27086 1 51 . 1 1 5 5 LYS H H 1 7.918 0.020 . 1 . . . . 5 LYS H . 27086 1 52 . 1 1 5 5 LYS HA H 1 4.218 0.020 . 1 . . . . 5 LYS HA . 27086 1 53 . 1 1 5 5 LYS HB2 H 1 1.509 0.020 . 1 . . . . 5 LYS HB2 . 27086 1 54 . 1 1 5 5 LYS HB3 H 1 2.041 0.020 . 1 . . . . 5 LYS HB3 . 27086 1 55 . 1 1 5 5 LYS HG2 H 1 1.215 0.020 . 2 . . . . 5 LYS QG . 27086 1 56 . 1 1 5 5 LYS HG3 H 1 1.215 0.020 . 2 . . . . 5 LYS QG . 27086 1 57 . 1 1 5 5 LYS HD2 H 1 1.556 0.020 . 2 . . . . 5 LYS HD2 . 27086 1 58 . 1 1 5 5 LYS HD3 H 1 1.568 0.020 . 2 . . . . 5 LYS HD3 . 27086 1 59 . 1 1 5 5 LYS HE2 H 1 2.796 0.020 . 2 . . . . 5 LYS HE2 . 27086 1 60 . 1 1 5 5 LYS HE3 H 1 2.861 0.020 . 2 . . . . 5 LYS HE3 . 27086 1 61 . 1 1 5 5 LYS CA C 13 52.462 0.300 . 1 . . . . 5 LYS CA . 27086 1 62 . 1 1 5 5 LYS CB C 13 30.876 0.300 . 1 . . . . 5 LYS CB . 27086 1 63 . 1 1 5 5 LYS CG C 13 23.434 0.300 . 1 . . . . 5 LYS CG . 27086 1 64 . 1 1 5 5 LYS CD C 13 26.785 0.300 . 1 . . . . 5 LYS CD . 27086 1 65 . 1 1 5 5 LYS CE C 13 39.174 0.300 . 1 . . . . 5 LYS CE . 27086 1 66 . 1 1 5 5 LYS N N 15 118.585 0.300 . 1 . . . . 5 LYS N . 27086 1 67 . 1 1 6 6 LEU H H 1 8.164 0.020 . 1 . . . . 6 LEU H . 27086 1 68 . 1 1 6 6 LEU HA H 1 3.636 0.020 . 1 . . . . 6 LEU HA . 27086 1 69 . 1 1 6 6 LEU HB2 H 1 1.613 0.020 . 1 . . . . 6 LEU HB2 . 27086 1 70 . 1 1 6 6 LEU HB3 H 1 1.715 0.020 . 1 . . . . 6 LEU HB3 . 27086 1 71 . 1 1 6 6 LEU HG H 1 1.517 0.020 . 1 . . . . 6 LEU HG . 27086 1 72 . 1 1 6 6 LEU HD11 H 1 0.655 0.020 . 1 . . . . 6 LEU QD1 . 27086 1 73 . 1 1 6 6 LEU HD12 H 1 0.655 0.020 . 1 . . . . 6 LEU QD1 . 27086 1 74 . 1 1 6 6 LEU HD13 H 1 0.655 0.020 . 1 . . . . 6 LEU QD1 . 27086 1 75 . 1 1 6 6 LEU HD21 H 1 0.835 0.020 . 1 . . . . 6 LEU QD2 . 27086 1 76 . 1 1 6 6 LEU HD22 H 1 0.835 0.020 . 1 . . . . 6 LEU QD2 . 27086 1 77 . 1 1 6 6 LEU HD23 H 1 0.835 0.020 . 1 . . . . 6 LEU QD2 . 27086 1 78 . 1 1 6 6 LEU CA C 13 56.406 0.300 . 1 . . . . 6 LEU CA . 27086 1 79 . 1 1 6 6 LEU CB C 13 39.242 0.300 . 1 . . . . 6 LEU CB . 27086 1 80 . 1 1 6 6 LEU CG C 13 24.241 0.300 . 1 . . . . 6 LEU CG . 27086 1 81 . 1 1 6 6 LEU CD1 C 13 20.746 0.300 . 1 . . . . 6 LEU CD1 . 27086 1 82 . 1 1 6 6 LEU CD2 C 13 22.664 0.300 . 1 . . . . 6 LEU CD2 . 27086 1 83 . 1 1 6 6 LEU N N 15 117.929 0.300 . 1 . . . . 6 LEU N . 27086 1 84 . 1 1 7 7 VAL H H 1 7.559 0.020 . 1 . . . . 7 VAL H . 27086 1 85 . 1 1 7 7 VAL HA H 1 4.427 0.020 . 1 . . . . 7 VAL HA . 27086 1 86 . 1 1 7 7 VAL HB H 1 2.087 0.020 . 1 . . . . 7 VAL HB . 27086 1 87 . 1 1 7 7 VAL HG11 H 1 0.930 0.020 . 1 . . . . 7 VAL QG1 . 27086 1 88 . 1 1 7 7 VAL HG12 H 1 0.930 0.020 . 1 . . . . 7 VAL QG1 . 27086 1 89 . 1 1 7 7 VAL HG13 H 1 0.930 0.020 . 1 . . . . 7 VAL QG1 . 27086 1 90 . 1 1 7 7 VAL HG21 H 1 0.967 0.020 . 1 . . . . 7 VAL QG2 . 27086 1 91 . 1 1 7 7 VAL HG22 H 1 0.967 0.020 . 1 . . . . 7 VAL QG2 . 27086 1 92 . 1 1 7 7 VAL HG23 H 1 0.967 0.020 . 1 . . . . 7 VAL QG2 . 27086 1 93 . 1 1 7 7 VAL CA C 13 56.694 0.300 . 1 . . . . 7 VAL CA . 27086 1 94 . 1 1 7 7 VAL CB C 13 28.613 0.300 . 1 . . . . 7 VAL CB . 27086 1 95 . 1 1 7 7 VAL CG1 C 13 17.790 0.300 . 1 . . . . 7 VAL CG1 . 27086 1 96 . 1 1 7 7 VAL CG2 C 13 18.693 0.300 . 1 . . . . 7 VAL CG2 . 27086 1 97 . 1 1 7 7 VAL N N 15 117.156 0.300 . 1 . . . . 7 VAL N . 27086 1 98 . 1 1 8 8 PRO HA H 1 4.484 0.020 . 1 . . . . 8 PRO HA . 27086 1 99 . 1 1 8 8 PRO HB2 H 1 1.825 0.020 . 1 . . . . 8 PRO HB2 . 27086 1 100 . 1 1 8 8 PRO HB3 H 1 2.190 0.020 . 1 . . . . 8 PRO HB3 . 27086 1 101 . 1 1 8 8 PRO HG2 H 1 1.830 0.020 . 1 . . . . 8 PRO HG2 . 27086 1 102 . 1 1 8 8 PRO HG3 H 1 1.940 0.020 . 1 . . . . 8 PRO HG3 . 27086 1 103 . 1 1 8 8 PRO HD2 H 1 3.789 0.020 . 1 . . . . 8 PRO HD2 . 27086 1 104 . 1 1 8 8 PRO HD3 H 1 3.930 0.020 . 1 . . . . 8 PRO HD3 . 27086 1 105 . 1 1 8 8 PRO CA C 13 63.074 0.300 . 1 . . . . 8 PRO CA . 27086 1 106 . 1 1 8 8 PRO CB C 13 28.076 0.300 . 1 . . . . 8 PRO CB . 27086 1 107 . 1 1 8 8 PRO CG C 13 24.473 0.300 . 1 . . . . 8 PRO CG . 27086 1 108 . 1 1 8 8 PRO CD C 13 48.589 0.300 . 1 . . . . 8 PRO CD . 27086 1 109 . 1 1 9 9 ILE H H 1 7.070 0.020 . 1 . . . . 9 ILE H . 27086 1 110 . 1 1 9 9 ILE HA H 1 4.142 0.020 . 1 . . . . 9 ILE HA . 27086 1 111 . 1 1 9 9 ILE HB H 1 2.033 0.020 . 1 . . . . 9 ILE HB . 27086 1 112 . 1 1 9 9 ILE HG12 H 1 1.049 0.020 . 1 . . . . 9 ILE HG12 . 27086 1 113 . 1 1 9 9 ILE HG13 H 1 1.293 0.020 . 1 . . . . 9 ILE HG13 . 27086 1 114 . 1 1 9 9 ILE HG21 H 1 0.875 0.020 . 1 . . . . 9 ILE QG2 . 27086 1 115 . 1 1 9 9 ILE HG22 H 1 0.875 0.020 . 1 . . . . 9 ILE QG2 . 27086 1 116 . 1 1 9 9 ILE HG23 H 1 0.875 0.020 . 1 . . . . 9 ILE QG2 . 27086 1 117 . 1 1 9 9 ILE HD11 H 1 0.845 0.020 . 1 . . . . 9 ILE QD1 . 27086 1 118 . 1 1 9 9 ILE HD12 H 1 0.845 0.020 . 1 . . . . 9 ILE QD1 . 27086 1 119 . 1 1 9 9 ILE HD13 H 1 0.845 0.020 . 1 . . . . 9 ILE QD1 . 27086 1 120 . 1 1 9 9 ILE CA C 13 59.093 0.300 . 1 . . . . 9 ILE CA . 27086 1 121 . 1 1 9 9 ILE CB C 13 35.450 0.300 . 1 . . . . 9 ILE CB . 27086 1 122 . 1 1 9 9 ILE CG1 C 13 24.515 0.300 . 1 . . . . 9 ILE CG1 . 27086 1 123 . 1 1 9 9 ILE CG2 C 13 15.456 0.300 . 1 . . . . 9 ILE CG2 . 27086 1 124 . 1 1 9 9 ILE CD1 C 13 10.975 0.300 . 1 . . . . 9 ILE CD1 . 27086 1 125 . 1 1 9 9 ILE N N 15 115.011 0.300 . 1 . . . . 9 ILE N . 27086 1 126 . 1 1 10 10 ALA H H 1 7.888 0.020 . 1 . . . . 10 ALA H . 27086 1 127 . 1 1 10 10 ALA HA H 1 4.568 0.020 . 1 . . . . 10 ALA HA . 27086 1 128 . 1 1 10 10 ALA HB1 H 1 1.338 0.020 . 1 . . . . 10 ALA HB . 27086 1 129 . 1 1 10 10 ALA HB2 H 1 1.338 0.020 . 1 . . . . 10 ALA HB . 27086 1 130 . 1 1 10 10 ALA HB3 H 1 1.338 0.020 . 1 . . . . 10 ALA HB . 27086 1 131 . 1 1 10 10 ALA CA C 13 48.160 0.300 . 1 . . . . 10 ALA CA . 27086 1 132 . 1 1 10 10 ALA CB C 13 19.142 0.300 . 1 . . . . 10 ALA CB . 27086 1 133 . 1 1 10 10 ALA N N 15 124.326 0.300 . 1 . . . . 10 ALA N . 27086 1 134 . 1 1 11 11 TYR H H 1 7.868 0.020 . 1 . . . . 11 TYR H . 27086 1 135 . 1 1 11 11 TYR HA H 1 5.229 0.020 . 1 . . . . 11 TYR HA . 27086 1 136 . 1 1 11 11 TYR HB2 H 1 2.667 0.020 . 1 . . . . 11 TYR HB2 . 27086 1 137 . 1 1 11 11 TYR HB3 H 1 2.793 0.020 . 1 . . . . 11 TYR HB3 . 27086 1 138 . 1 1 11 11 TYR HD1 H 1 6.694 0.020 . 3 . . . . 11 TYR QD . 27086 1 139 . 1 1 11 11 TYR HD2 H 1 6.694 0.020 . 3 . . . . 11 TYR QD . 27086 1 140 . 1 1 11 11 TYR HE1 H 1 6.751 0.020 . 3 . . . . 11 TYR QE . 27086 1 141 . 1 1 11 11 TYR HE2 H 1 6.751 0.020 . 3 . . . . 11 TYR QE . 27086 1 142 . 1 1 11 11 TYR CA C 13 52.926 0.300 . 1 . . . . 11 TYR CA . 27086 1 143 . 1 1 11 11 TYR CB C 13 38.451 0.300 . 1 . . . . 11 TYR CB . 27086 1 144 . 1 1 11 11 TYR CG C 13 125.870 0.300 . 1 . . . . 11 TYR CG . 27086 1 145 . 1 1 11 11 TYR CD1 C 13 130.410 0.300 . 1 . . . . 11 TYR CD1 . 27086 1 146 . 1 1 11 11 TYR CD2 C 13 130.400 0.300 . 1 . . . . 11 TYR CD2 . 27086 1 147 . 1 1 11 11 TYR CE1 C 13 115.530 0.300 . 1 . . . . 11 TYR CE1 . 27086 1 148 . 1 1 11 11 TYR CE2 C 13 115.530 0.300 . 1 . . . . 11 TYR CE2 . 27086 1 149 . 1 1 11 11 TYR CZ C 13 155.030 0.300 . 1 . . . . 11 TYR CZ . 27086 1 150 . 1 1 11 11 TYR N N 15 114.800 0.300 . 1 . . . . 11 TYR N . 27086 1 151 . 1 1 12 12 LYS H H 1 9.090 0.020 . 1 . . . . 12 LYS H . 27086 1 152 . 1 1 12 12 LYS HA H 1 4.695 0.020 . 1 . . . . 12 LYS HA . 27086 1 153 . 1 1 12 12 LYS HB2 H 1 1.719 0.020 . 1 . . . . 12 LYS HB2 . 27086 1 154 . 1 1 12 12 LYS HB3 H 1 1.686 0.020 . 1 . . . . 12 LYS HB3 . 27086 1 155 . 1 1 12 12 LYS HG2 H 1 1.235 0.020 . 1 . . . . 12 LYS HG2 . 27086 1 156 . 1 1 12 12 LYS HG3 H 1 1.371 0.020 . 1 . . . . 12 LYS HG3 . 27086 1 157 . 1 1 12 12 LYS HD2 H 1 1.673 0.020 . 2 . . . . 12 LYS QD . 27086 1 158 . 1 1 12 12 LYS HD3 H 1 1.673 0.020 . 2 . . . . 12 LYS QD . 27086 1 159 . 1 1 12 12 LYS HE2 H 1 2.994 0.020 . 2 . . . . 12 LYS QE . 27086 1 160 . 1 1 12 12 LYS HE3 H 1 2.994 0.020 . 2 . . . . 12 LYS QE . 27086 1 161 . 1 1 12 12 LYS CA C 13 51.501 0.300 . 1 . . . . 12 LYS CA . 27086 1 162 . 1 1 12 12 LYS CB C 13 33.358 0.300 . 1 . . . . 12 LYS CB . 27086 1 163 . 1 1 12 12 LYS CG C 13 21.085 0.300 . 1 . . . . 12 LYS CG . 27086 1 164 . 1 1 12 12 LYS CD C 13 26.876 0.300 . 1 . . . . 12 LYS CD . 27086 1 165 . 1 1 12 12 LYS CE C 13 39.236 0.300 . 1 . . . . 12 LYS CE . 27086 1 166 . 1 1 12 12 LYS N N 15 118.442 0.300 . 1 . . . . 12 LYS N . 27086 1 167 . 1 1 13 13 THR H H 1 8.590 0.020 . 1 . . . . 13 THR H . 27086 1 168 . 1 1 13 13 THR HA H 1 4.529 0.020 . 1 . . . . 13 THR HA . 27086 1 169 . 1 1 13 13 THR HB H 1 4.028 0.020 . 1 . . . . 13 THR HB . 27086 1 170 . 1 1 13 13 THR HG21 H 1 1.250 0.020 . 1 . . . . 13 THR QG2 . 27086 1 171 . 1 1 13 13 THR HG22 H 1 1.250 0.020 . 1 . . . . 13 THR QG2 . 27086 1 172 . 1 1 13 13 THR HG23 H 1 1.250 0.020 . 1 . . . . 13 THR QG2 . 27086 1 173 . 1 1 13 13 THR CA C 13 60.423 0.300 . 1 . . . . 13 THR CA . 27086 1 174 . 1 1 13 13 THR CB C 13 66.138 0.300 . 1 . . . . 13 THR CB . 27086 1 175 . 1 1 13 13 THR CG2 C 13 19.857 0.300 . 1 . . . . 13 THR CG2 . 27086 1 176 . 1 1 13 13 THR N N 15 119.653 0.300 . 1 . . . . 13 THR N . 27086 1 177 . 1 1 14 14 CYS H H 1 9.357 0.020 . 1 . . . . 14 CYS H . 27086 1 178 . 1 1 14 14 CYS HA H 1 4.952 0.020 . 1 . . . . 14 CYS HA . 27086 1 179 . 1 1 14 14 CYS HB2 H 1 2.856 0.020 . 1 . . . . 14 CYS HB2 . 27086 1 180 . 1 1 14 14 CYS HB3 H 1 3.418 0.020 . 1 . . . . 14 CYS HB3 . 27086 1 181 . 1 1 14 14 CYS CA C 13 49.313 0.300 . 1 . . . . 14 CYS CA . 27086 1 182 . 1 1 14 14 CYS CB C 13 34.878 0.300 . 1 . . . . 14 CYS CB . 27086 1 183 . 1 1 14 14 CYS N N 15 128.054 0.300 . 1 . . . . 14 CYS N . 27086 1 184 . 1 1 15 15 PRO HA H 1 4.550 0.020 . 1 . . . . 15 PRO HA . 27086 1 185 . 1 1 15 15 PRO HB2 H 1 1.869 0.020 . 1 . . . . 15 PRO HB2 . 27086 1 186 . 1 1 15 15 PRO HB3 H 1 2.364 0.020 . 1 . . . . 15 PRO HB3 . 27086 1 187 . 1 1 15 15 PRO HG2 H 1 1.879 0.020 . 1 . . . . 15 PRO HG2 . 27086 1 188 . 1 1 15 15 PRO HG3 H 1 2.120 0.020 . 1 . . . . 15 PRO HG3 . 27086 1 189 . 1 1 15 15 PRO HD2 H 1 3.397 0.020 . 1 . . . . 15 PRO HD2 . 27086 1 190 . 1 1 15 15 PRO HD3 H 1 3.956 0.020 . 1 . . . . 15 PRO HD3 . 27086 1 191 . 1 1 15 15 PRO CA C 13 59.438 0.300 . 1 . . . . 15 PRO CA . 27086 1 192 . 1 1 15 15 PRO CB C 13 29.710 0.300 . 1 . . . . 15 PRO CB . 27086 1 193 . 1 1 15 15 PRO CG C 13 24.880 0.300 . 1 . . . . 15 PRO CG . 27086 1 194 . 1 1 15 15 PRO CD C 13 47.954 0.300 . 1 . . . . 15 PRO CD . 27086 1 195 . 1 1 16 16 GLU H H 1 8.550 0.020 . 1 . . . . 16 GLU H . 27086 1 196 . 1 1 16 16 GLU HA H 1 3.981 0.020 . 1 . . . . 16 GLU HA . 27086 1 197 . 1 1 16 16 GLU HB2 H 1 1.969 0.020 . 1 . . . . 16 GLU HB2 . 27086 1 198 . 1 1 16 16 GLU HB3 H 1 1.916 0.020 . 1 . . . . 16 GLU HB3 . 27086 1 199 . 1 1 16 16 GLU HG2 H 1 2.275 0.020 . 2 . . . . 16 GLU QG . 27086 1 200 . 1 1 16 16 GLU HG3 H 1 2.275 0.020 . 2 . . . . 16 GLU QG . 27086 1 201 . 1 1 16 16 GLU CA C 13 55.516 0.300 . 1 . . . . 16 GLU CA . 27086 1 202 . 1 1 16 16 GLU CB C 13 26.806 0.300 . 1 . . . . 16 GLU CB . 27086 1 203 . 1 1 16 16 GLU CG C 13 33.294 0.300 . 1 . . . . 16 GLU CG . 27086 1 204 . 1 1 16 16 GLU N N 15 120.932 0.300 . 1 . . . . 16 GLU N . 27086 1 205 . 1 1 17 17 GLY H H 1 8.907 0.020 . 1 . . . . 17 GLY H . 27086 1 206 . 1 1 17 17 GLY HA2 H 1 3.643 0.020 . 1 . . . . 17 GLY HA2 . 27086 1 207 . 1 1 17 17 GLY HA3 H 1 4.280 0.020 . 1 . . . . 17 GLY HA3 . 27086 1 208 . 1 1 17 17 GLY CA C 13 42.233 0.300 . 1 . . . . 17 GLY CA . 27086 1 209 . 1 1 17 17 GLY N N 15 112.816 0.300 . 1 . . . . 17 GLY N . 27086 1 210 . 1 1 18 18 LYS H H 1 7.711 0.020 . 1 . . . . 18 LYS H . 27086 1 211 . 1 1 18 18 LYS HA H 1 4.250 0.020 . 1 . . . . 18 LYS HA . 27086 1 212 . 1 1 18 18 LYS HB2 H 1 1.323 0.020 . 2 . . . . 18 LYS HB2 . 27086 1 213 . 1 1 18 18 LYS HB3 H 1 1.928 0.020 . 2 . . . . 18 LYS HB3 . 27086 1 214 . 1 1 18 18 LYS HG2 H 1 1.059 0.020 . 2 . . . . 18 LYS HG2 . 27086 1 215 . 1 1 18 18 LYS HG3 H 1 1.311 0.020 . 2 . . . . 18 LYS HG3 . 27086 1 216 . 1 1 18 18 LYS HD2 H 1 1.364 0.020 . 1 . . . . 18 LYS QD . 27086 1 217 . 1 1 18 18 LYS HD3 H 1 1.364 0.020 . 1 . . . . 18 LYS QD . 27086 1 218 . 1 1 18 18 LYS HE2 H 1 2.909 0.020 . 2 . . . . 18 LYS QE . 27086 1 219 . 1 1 18 18 LYS HE3 H 1 2.909 0.020 . 2 . . . . 18 LYS QE . 27086 1 220 . 1 1 18 18 LYS CA C 13 52.901 0.300 . 1 . . . . 18 LYS CA . 27086 1 221 . 1 1 18 18 LYS CB C 13 29.275 0.300 . 1 . . . . 18 LYS CB . 27086 1 222 . 1 1 18 18 LYS CG C 13 23.290 0.300 . 1 . . . . 18 LYS CG . 27086 1 223 . 1 1 18 18 LYS CD C 13 27.008 0.300 . 1 . . . . 18 LYS CD . 27086 1 224 . 1 1 18 18 LYS CE C 13 39.867 0.300 . 1 . . . . 18 LYS CE . 27086 1 225 . 1 1 18 18 LYS N N 15 120.765 0.300 . 1 . . . . 18 LYS N . 27086 1 226 . 1 1 19 19 ASN H H 1 7.899 0.020 . 1 . . . . 19 ASN H . 27086 1 227 . 1 1 19 19 ASN HA H 1 4.868 0.020 . 1 . . . . 19 ASN HA . 27086 1 228 . 1 1 19 19 ASN HB2 H 1 2.614 0.020 . 1 . . . . 19 ASN HB2 . 27086 1 229 . 1 1 19 19 ASN HB3 H 1 2.955 0.020 . 1 . . . . 19 ASN HB3 . 27086 1 230 . 1 1 19 19 ASN HD21 H 1 7.449 0.020 . 1 . . . . 19 ASN HD21 . 27086 1 231 . 1 1 19 19 ASN HD22 H 1 6.976 0.020 . 1 . . . . 19 ASN HD22 . 27086 1 232 . 1 1 19 19 ASN CA C 13 50.480 0.300 . 1 . . . . 19 ASN CA . 27086 1 233 . 1 1 19 19 ASN CB C 13 36.963 0.300 . 1 . . . . 19 ASN CB . 27086 1 234 . 1 1 19 19 ASN N N 15 118.560 0.300 . 1 . . . . 19 ASN N . 27086 1 235 . 1 1 19 19 ASN ND2 N 15 113.002 0.300 . 1 . . . . 19 ASN ND2 . 27086 1 236 . 1 1 20 20 LEU H H 1 8.229 0.020 . 1 . . . . 20 LEU H . 27086 1 237 . 1 1 20 20 LEU HA H 1 4.756 0.020 . 1 . . . . 20 LEU HA . 27086 1 238 . 1 1 20 20 LEU HB2 H 1 1.347 0.020 . 1 . . . . 20 LEU HB2 . 27086 1 239 . 1 1 20 20 LEU HB3 H 1 1.634 0.020 . 1 . . . . 20 LEU HB3 . 27086 1 240 . 1 1 20 20 LEU HG H 1 1.476 0.020 . 1 . . . . 20 LEU HG . 27086 1 241 . 1 1 20 20 LEU HD11 H 1 0.701 0.020 . 1 . . . . 20 LEU QD1 . 27086 1 242 . 1 1 20 20 LEU HD12 H 1 0.701 0.020 . 1 . . . . 20 LEU QD1 . 27086 1 243 . 1 1 20 20 LEU HD13 H 1 0.701 0.020 . 1 . . . . 20 LEU QD1 . 27086 1 244 . 1 1 20 20 LEU HD21 H 1 0.834 0.020 . 1 . . . . 20 LEU QD2 . 27086 1 245 . 1 1 20 20 LEU HD22 H 1 0.834 0.020 . 1 . . . . 20 LEU QD2 . 27086 1 246 . 1 1 20 20 LEU HD23 H 1 0.834 0.020 . 1 . . . . 20 LEU QD2 . 27086 1 247 . 1 1 20 20 LEU CA C 13 51.629 0.300 . 1 . . . . 20 LEU CA . 27086 1 248 . 1 1 20 20 LEU CB C 13 43.648 0.300 . 1 . . . . 20 LEU CB . 27086 1 249 . 1 1 20 20 LEU CG C 13 23.907 0.300 . 1 . . . . 20 LEU CG . 27086 1 250 . 1 1 20 20 LEU CD1 C 13 24.018 0.300 . 1 . . . . 20 LEU CD1 . 27086 1 251 . 1 1 20 20 LEU CD2 C 13 21.436 0.300 . 1 . . . . 20 LEU CD2 . 27086 1 252 . 1 1 20 20 LEU N N 15 119.071 0.300 . 1 . . . . 20 LEU N . 27086 1 253 . 1 1 21 21 CYS H H 1 9.003 0.020 . 1 . . . . 21 CYS H . 27086 1 254 . 1 1 21 21 CYS HA H 1 6.060 0.020 . 1 . . . . 21 CYS HA . 27086 1 255 . 1 1 21 21 CYS HB2 H 1 2.942 0.020 . 1 . . . . 21 CYS HB2 . 27086 1 256 . 1 1 21 21 CYS HB3 H 1 3.006 0.020 . 1 . . . . 21 CYS HB3 . 27086 1 257 . 1 1 21 21 CYS CA C 13 49.170 0.300 . 1 . . . . 21 CYS CA . 27086 1 258 . 1 1 21 21 CYS CB C 13 36.244 0.300 . 1 . . . . 21 CYS CB . 27086 1 259 . 1 1 21 21 CYS N N 15 115.503 0.300 . 1 . . . . 21 CYS N . 27086 1 260 . 1 1 22 22 TYR H H 1 8.993 0.020 . 1 . . . . 22 TYR H . 27086 1 261 . 1 1 22 22 TYR HA H 1 6.051 0.020 . 1 . . . . 22 TYR HA . 27086 1 262 . 1 1 22 22 TYR HB2 H 1 2.929 0.020 . 1 . . . . 22 TYR HB2 . 27086 1 263 . 1 1 22 22 TYR HB3 H 1 3.079 0.020 . 1 . . . . 22 TYR HB3 . 27086 1 264 . 1 1 22 22 TYR HD1 H 1 6.570 0.020 . 3 . . . . 22 TYR QD . 27086 1 265 . 1 1 22 22 TYR HD2 H 1 6.570 0.020 . 3 . . . . 22 TYR QD . 27086 1 266 . 1 1 22 22 TYR HE1 H 1 6.530 0.020 . 3 . . . . 22 TYR QE . 27086 1 267 . 1 1 22 22 TYR HE2 H 1 6.530 0.020 . 3 . . . . 22 TYR QE . 27086 1 268 . 1 1 22 22 TYR CA C 13 53.559 0.300 . 1 . . . . 22 TYR CA . 27086 1 269 . 1 1 22 22 TYR CB C 13 41.604 0.300 . 1 . . . . 22 TYR CB . 27086 1 270 . 1 1 22 22 TYR CG C 13 126.290 0.300 . 1 . . . . 22 TYR CG . 27086 1 271 . 1 1 22 22 TYR CD1 C 13 130.550 0.300 . 1 . . . . 22 TYR CD1 . 27086 1 272 . 1 1 22 22 TYR CD2 C 13 130.550 0.300 . 1 . . . . 22 TYR CD2 . 27086 1 273 . 1 1 22 22 TYR CE1 C 13 114.780 0.300 . 1 . . . . 22 TYR CE1 . 27086 1 274 . 1 1 22 22 TYR CE2 C 13 114.780 0.300 . 1 . . . . 22 TYR CE2 . 27086 1 275 . 1 1 22 22 TYR CZ C 13 155.560 0.300 . 1 . . . . 22 TYR CZ . 27086 1 276 . 1 1 22 22 TYR N N 15 115.043 0.300 . 1 . . . . 22 TYR N . 27086 1 277 . 1 1 23 23 LYS H H 1 9.079 0.020 . 1 . . . . 23 LYS H . 27086 1 278 . 1 1 23 23 LYS HA H 1 4.796 0.020 . 1 . . . . 23 LYS HA . 27086 1 279 . 1 1 23 23 LYS HB2 H 1 1.461 0.020 . 1 . . . . 23 LYS HB2 . 27086 1 280 . 1 1 23 23 LYS HB3 H 1 1.613 0.020 . 1 . . . . 23 LYS HB3 . 27086 1 281 . 1 1 23 23 LYS HG2 H 1 1.386 0.020 . 2 . . . . 23 LYS HG2 . 27086 1 282 . 1 1 23 23 LYS HG3 H 1 1.460 0.020 . 2 . . . . 23 LYS HG3 . 27086 1 283 . 1 1 23 23 LYS HD2 H 1 1.730 0.020 . 2 . . . . 23 LYS HD2 . 27086 1 284 . 1 1 23 23 LYS HD3 H 1 1.741 0.020 . 2 . . . . 23 LYS HD3 . 27086 1 285 . 1 1 23 23 LYS HE2 H 1 2.969 0.020 . 2 . . . . 23 LYS HE2 . 27086 1 286 . 1 1 23 23 LYS HE3 H 1 3.042 0.020 . 2 . . . . 23 LYS HE3 . 27086 1 287 . 1 1 23 23 LYS CA C 13 52.501 0.300 . 1 . . . . 23 LYS CA . 27086 1 288 . 1 1 23 23 LYS CB C 13 34.061 0.300 . 1 . . . . 23 LYS CB . 27086 1 289 . 1 1 23 23 LYS CG C 13 22.010 0.300 . 1 . . . . 23 LYS CG . 27086 1 290 . 1 1 23 23 LYS CD C 13 27.243 0.300 . 1 . . . . 23 LYS CD . 27086 1 291 . 1 1 23 23 LYS CE C 13 39.292 0.300 . 1 . . . . 23 LYS CE . 27086 1 292 . 1 1 23 23 LYS N N 15 120.204 0.300 . 1 . . . . 23 LYS N . 27086 1 293 . 1 1 24 24 MET H H 1 8.296 0.020 . 1 . . . . 24 MET H . 27086 1 294 . 1 1 24 24 MET HA H 1 5.095 0.020 . 1 . . . . 24 MET HA . 27086 1 295 . 1 1 24 24 MET HB2 H 1 1.502 0.020 . 1 . . . . 24 MET HB2 . 27086 1 296 . 1 1 24 24 MET HB3 H 1 1.751 0.020 . 1 . . . . 24 MET HB3 . 27086 1 297 . 1 1 24 24 MET HG2 H 1 1.277 0.020 . 1 . . . . 24 MET HG2 . 27086 1 298 . 1 1 24 24 MET HG3 H 1 1.647 0.020 . 1 . . . . 24 MET HG3 . 27086 1 299 . 1 1 24 24 MET CA C 13 51.037 0.300 . 1 . . . . 24 MET CA . 27086 1 300 . 1 1 24 24 MET CB C 13 36.073 0.300 . 1 . . . . 24 MET CB . 27086 1 301 . 1 1 24 24 MET CG C 13 29.783 0.300 . 1 . . . . 24 MET CG . 27086 1 302 . 1 1 24 24 MET N N 15 122.826 0.300 . 1 . . . . 24 MET N . 27086 1 303 . 1 1 25 25 PHE H H 1 9.520 0.020 . 1 . . . . 25 PHE H . 27086 1 304 . 1 1 25 25 PHE HA H 1 4.818 0.020 . 1 . . . . 25 PHE HA . 27086 1 305 . 1 1 25 25 PHE HB2 H 1 2.446 0.020 . 1 . . . . 25 PHE HB2 . 27086 1 306 . 1 1 25 25 PHE HB3 H 1 3.349 0.020 . 1 . . . . 25 PHE HB3 . 27086 1 307 . 1 1 25 25 PHE HD1 H 1 7.044 0.020 . 3 . . . . 25 PHE QD . 27086 1 308 . 1 1 25 25 PHE HD2 H 1 7.044 0.020 . 3 . . . . 25 PHE QD . 27086 1 309 . 1 1 25 25 PHE HE1 H 1 7.153 0.020 . 3 . . . . 25 PHE QE . 27086 1 310 . 1 1 25 25 PHE HE2 H 1 7.153 0.020 . 3 . . . . 25 PHE QE . 27086 1 311 . 1 1 25 25 PHE HZ H 1 6.902 0.020 . 1 . . . . 25 PHE HZ . 27086 1 312 . 1 1 25 25 PHE CA C 13 53.834 0.300 . 1 . . . . 25 PHE CA . 27086 1 313 . 1 1 25 25 PHE CB C 13 39.939 0.300 . 1 . . . . 25 PHE CB . 27086 1 314 . 1 1 25 25 PHE CG C 13 136.200 0.300 . 1 . . . . 25 PHE CG . 27086 1 315 . 1 1 25 25 PHE CD1 C 13 129.400 0.300 . 1 . . . . 25 PHE CD1 . 27086 1 316 . 1 1 25 25 PHE CD2 C 13 129.400 0.300 . 1 . . . . 25 PHE CD2 . 27086 1 317 . 1 1 25 25 PHE CE1 C 13 127.800 0.300 . 1 . . . . 25 PHE CE1 . 27086 1 318 . 1 1 25 25 PHE CE2 C 13 127.800 0.300 . 1 . . . . 25 PHE CE2 . 27086 1 319 . 1 1 25 25 PHE CZ C 13 127.300 0.300 . 1 . . . . 25 PHE CZ . 27086 1 320 . 1 1 25 25 PHE N N 15 124.993 0.300 . 1 . . . . 25 PHE N . 27086 1 321 . 1 1 26 26 MET H H 1 9.318 0.020 . 1 . . . . 26 MET H . 27086 1 322 . 1 1 26 26 MET HA H 1 5.075 0.020 . 1 . . . . 26 MET HA . 27086 1 323 . 1 1 26 26 MET HB2 H 1 1.994 0.020 . 1 . . . . 26 MET HB2 . 27086 1 324 . 1 1 26 26 MET HB3 H 1 2.312 0.020 . 1 . . . . 26 MET HB3 . 27086 1 325 . 1 1 26 26 MET HG2 H 1 2.591 0.020 . 1 . . . . 26 MET HG2 . 27086 1 326 . 1 1 26 26 MET HG3 H 1 2.832 0.020 . 1 . . . . 26 MET HG3 . 27086 1 327 . 1 1 26 26 MET CA C 13 51.493 0.300 . 1 . . . . 26 MET CA . 27086 1 328 . 1 1 26 26 MET CB C 13 27.976 0.300 . 1 . . . . 26 MET CB . 27086 1 329 . 1 1 26 26 MET CG C 13 29.239 0.300 . 1 . . . . 26 MET CG . 27086 1 330 . 1 1 26 26 MET N N 15 119.610 0.300 . 1 . . . . 26 MET N . 27086 1 331 . 1 1 27 27 MET H H 1 8.374 0.020 . 1 . . . . 27 MET H . 27086 1 332 . 1 1 27 27 MET HA H 1 4.114 0.020 . 1 . . . . 27 MET HA . 27086 1 333 . 1 1 27 27 MET HB2 H 1 1.872 0.020 . 1 . . . . 27 MET HB2 . 27086 1 334 . 1 1 27 27 MET HB3 H 1 1.991 0.020 . 1 . . . . 27 MET HB3 . 27086 1 335 . 1 1 27 27 MET HG2 H 1 2.089 0.020 . 1 . . . . 27 MET HG2 . 27086 1 336 . 1 1 27 27 MET HG3 H 1 2.603 0.020 . 1 . . . . 27 MET HG3 . 27086 1 337 . 1 1 27 27 MET CA C 13 54.099 0.300 . 1 . . . . 27 MET CA . 27086 1 338 . 1 1 27 27 MET CB C 13 28.409 0.300 . 1 . . . . 27 MET CB . 27086 1 339 . 1 1 27 27 MET CG C 13 30.040 0.300 . 1 . . . . 27 MET CG . 27086 1 340 . 1 1 27 27 MET N N 15 121.735 0.300 . 1 . . . . 27 MET N . 27086 1 341 . 1 1 28 28 SER H H 1 7.676 0.020 . 1 . . . . 28 SER H . 27086 1 342 . 1 1 28 28 SER HA H 1 4.158 0.020 . 1 . . . . 28 SER HA . 27086 1 343 . 1 1 28 28 SER HB2 H 1 3.763 0.020 . 1 . . . . 28 SER HB2 . 27086 1 344 . 1 1 28 28 SER HB3 H 1 4.022 0.020 . 1 . . . . 28 SER HB3 . 27086 1 345 . 1 1 28 28 SER CA C 13 56.448 0.300 . 1 . . . . 28 SER CA . 27086 1 346 . 1 1 28 28 SER CB C 13 60.434 0.300 . 1 . . . . 28 SER CB . 27086 1 347 . 1 1 28 28 SER N N 15 109.489 0.300 . 1 . . . . 28 SER N . 27086 1 348 . 1 1 29 29 ASP H H 1 7.952 0.020 . 1 . . . . 29 ASP H . 27086 1 349 . 1 1 29 29 ASP HA H 1 4.616 0.020 . 1 . . . . 29 ASP HA . 27086 1 350 . 1 1 29 29 ASP HB2 H 1 2.638 0.020 . 1 . . . . 29 ASP HB2 . 27086 1 351 . 1 1 29 29 ASP HB3 H 1 2.861 0.020 . 1 . . . . 29 ASP HB3 . 27086 1 352 . 1 1 29 29 ASP CA C 13 52.324 0.300 . 1 . . . . 29 ASP CA . 27086 1 353 . 1 1 29 29 ASP CB C 13 38.516 0.300 . 1 . . . . 29 ASP CB . 27086 1 354 . 1 1 29 29 ASP N N 15 119.979 0.300 . 1 . . . . 29 ASP N . 27086 1 355 . 1 1 30 30 LEU H H 1 8.800 0.020 . 1 . . . . 30 LEU H . 27086 1 356 . 1 1 30 30 LEU HA H 1 3.981 0.020 . 1 . . . . 30 LEU HA . 27086 1 357 . 1 1 30 30 LEU HB2 H 1 1.266 0.020 . 1 . . . . 30 LEU HB2 . 27086 1 358 . 1 1 30 30 LEU HB3 H 1 1.447 0.020 . 1 . . . . 30 LEU HB3 . 27086 1 359 . 1 1 30 30 LEU HG H 1 1.597 0.020 . 1 . . . . 30 LEU HG . 27086 1 360 . 1 1 30 30 LEU HD11 H 1 0.631 0.020 . 1 . . . . 30 LEU QD1 . 27086 1 361 . 1 1 30 30 LEU HD12 H 1 0.631 0.020 . 1 . . . . 30 LEU QD1 . 27086 1 362 . 1 1 30 30 LEU HD13 H 1 0.631 0.020 . 1 . . . . 30 LEU QD1 . 27086 1 363 . 1 1 30 30 LEU HD21 H 1 0.777 0.020 . 1 . . . . 30 LEU QD2 . 27086 1 364 . 1 1 30 30 LEU HD22 H 1 0.777 0.020 . 1 . . . . 30 LEU QD2 . 27086 1 365 . 1 1 30 30 LEU HD23 H 1 0.777 0.020 . 1 . . . . 30 LEU QD2 . 27086 1 366 . 1 1 30 30 LEU CA C 13 52.559 0.300 . 1 . . . . 30 LEU CA . 27086 1 367 . 1 1 30 30 LEU CB C 13 37.866 0.300 . 1 . . . . 30 LEU CB . 27086 1 368 . 1 1 30 30 LEU CG C 13 23.907 0.300 . 1 . . . . 30 LEU CG . 27086 1 369 . 1 1 30 30 LEU CD1 C 13 20.771 0.300 . 1 . . . . 30 LEU CD1 . 27086 1 370 . 1 1 30 30 LEU CD2 C 13 22.798 0.300 . 1 . . . . 30 LEU CD2 . 27086 1 371 . 1 1 30 30 LEU N N 15 125.236 0.300 . 1 . . . . 30 LEU N . 27086 1 372 . 1 1 31 31 THR H H 1 8.720 0.020 . 1 . . . . 31 THR H . 27086 1 373 . 1 1 31 31 THR HA H 1 4.355 0.020 . 1 . . . . 31 THR HA . 27086 1 374 . 1 1 31 31 THR HB H 1 4.283 0.020 . 1 . . . . 31 THR HB . 27086 1 375 . 1 1 31 31 THR HG21 H 1 1.154 0.020 . 1 . . . . 31 THR QG2 . 27086 1 376 . 1 1 31 31 THR HG22 H 1 1.154 0.020 . 1 . . . . 31 THR QG2 . 27086 1 377 . 1 1 31 31 THR HG23 H 1 1.154 0.020 . 1 . . . . 31 THR QG2 . 27086 1 378 . 1 1 31 31 THR CA C 13 60.575 0.300 . 1 . . . . 31 THR CA . 27086 1 379 . 1 1 31 31 THR CB C 13 67.264 0.300 . 1 . . . . 31 THR CB . 27086 1 380 . 1 1 31 31 THR CG2 C 13 19.036 0.300 . 1 . . . . 31 THR CG2 . 27086 1 381 . 1 1 31 31 THR N N 15 109.527 0.300 . 1 . . . . 31 THR N . 27086 1 382 . 1 1 32 32 ILE H H 1 7.142 0.020 . 1 . . . . 32 ILE H . 27086 1 383 . 1 1 32 32 ILE HA H 1 4.824 0.020 . 1 . . . . 32 ILE HA . 27086 1 384 . 1 1 32 32 ILE HB H 1 1.839 0.020 . 1 . . . . 32 ILE HB . 27086 1 385 . 1 1 32 32 ILE HG12 H 1 1.149 0.020 . 1 . . . . 32 ILE HG12 . 27086 1 386 . 1 1 32 32 ILE HG13 H 1 1.589 0.020 . 1 . . . . 32 ILE HG13 . 27086 1 387 . 1 1 32 32 ILE HG21 H 1 0.856 0.020 . 1 . . . . 32 ILE QG2 . 27086 1 388 . 1 1 32 32 ILE HG22 H 1 0.856 0.020 . 1 . . . . 32 ILE QG2 . 27086 1 389 . 1 1 32 32 ILE HG23 H 1 0.856 0.020 . 1 . . . . 32 ILE QG2 . 27086 1 390 . 1 1 32 32 ILE HD11 H 1 0.830 0.020 . 1 . . . . 32 ILE QD1 . 27086 1 391 . 1 1 32 32 ILE HD12 H 1 0.830 0.020 . 1 . . . . 32 ILE QD1 . 27086 1 392 . 1 1 32 32 ILE HD13 H 1 0.830 0.020 . 1 . . . . 32 ILE QD1 . 27086 1 393 . 1 1 32 32 ILE CA C 13 54.768 0.300 . 1 . . . . 32 ILE CA . 27086 1 394 . 1 1 32 32 ILE CB C 13 38.030 0.300 . 1 . . . . 32 ILE CB . 27086 1 395 . 1 1 32 32 ILE CG1 C 13 24.247 0.300 . 1 . . . . 32 ILE CG1 . 27086 1 396 . 1 1 32 32 ILE CG2 C 13 14.068 0.300 . 1 . . . . 32 ILE CG2 . 27086 1 397 . 1 1 32 32 ILE CD1 C 13 10.000 0.300 . 1 . . . . 32 ILE CD1 . 27086 1 398 . 1 1 32 32 ILE N N 15 121.841 0.300 . 1 . . . . 32 ILE N . 27086 1 399 . 1 1 33 33 PRO HA H 1 4.008 0.020 . 1 . . . . 33 PRO HA . 27086 1 400 . 1 1 33 33 PRO HB2 H 1 1.157 0.020 . 1 . . . . 33 PRO HB2 . 27086 1 401 . 1 1 33 33 PRO HB3 H 1 1.493 0.020 . 1 . . . . 33 PRO HB3 . 27086 1 402 . 1 1 33 33 PRO HG2 H 1 1.655 0.020 . 1 . . . . 33 PRO HG2 . 27086 1 403 . 1 1 33 33 PRO HG3 H 1 1.864 0.020 . 1 . . . . 33 PRO HG3 . 27086 1 404 . 1 1 33 33 PRO HD2 H 1 3.825 0.020 . 1 . . . . 33 PRO HD2 . 27086 1 405 . 1 1 33 33 PRO HD3 H 1 3.890 0.020 . 1 . . . . 33 PRO HD3 . 27086 1 406 . 1 1 33 33 PRO CA C 13 59.778 0.300 . 1 . . . . 33 PRO CA . 27086 1 407 . 1 1 33 33 PRO CB C 13 29.161 0.300 . 1 . . . . 33 PRO CB . 27086 1 408 . 1 1 33 33 PRO CG C 13 24.083 0.300 . 1 . . . . 33 PRO CG . 27086 1 409 . 1 1 33 33 PRO CD C 13 48.209 0.300 . 1 . . . . 33 PRO CD . 27086 1 410 . 1 1 34 34 VAL H H 1 8.753 0.020 . 1 . . . . 34 VAL H . 27086 1 411 . 1 1 34 34 VAL HA H 1 4.368 0.020 . 1 . . . . 34 VAL HA . 27086 1 412 . 1 1 34 34 VAL HB H 1 2.240 0.020 . 1 . . . . 34 VAL HB . 27086 1 413 . 1 1 34 34 VAL HG11 H 1 0.790 0.020 . 1 . . . . 34 VAL QG1 . 27086 1 414 . 1 1 34 34 VAL HG12 H 1 0.790 0.020 . 1 . . . . 34 VAL QG1 . 27086 1 415 . 1 1 34 34 VAL HG13 H 1 0.790 0.020 . 1 . . . . 34 VAL QG1 . 27086 1 416 . 1 1 34 34 VAL HG21 H 1 0.987 0.020 . 1 . . . . 34 VAL QG2 . 27086 1 417 . 1 1 34 34 VAL HG22 H 1 0.987 0.020 . 1 . . . . 34 VAL QG2 . 27086 1 418 . 1 1 34 34 VAL HG23 H 1 0.987 0.020 . 1 . . . . 34 VAL QG2 . 27086 1 419 . 1 1 34 34 VAL CA C 13 58.604 0.300 . 1 . . . . 34 VAL CA . 27086 1 420 . 1 1 34 34 VAL CB C 13 30.169 0.300 . 1 . . . . 34 VAL CB . 27086 1 421 . 1 1 34 34 VAL CG1 C 13 17.195 0.300 . 1 . . . . 34 VAL CG1 . 27086 1 422 . 1 1 34 34 VAL CG2 C 13 19.312 0.300 . 1 . . . . 34 VAL CG2 . 27086 1 423 . 1 1 34 34 VAL N N 15 112.752 0.300 . 1 . . . . 34 VAL N . 27086 1 424 . 1 1 35 35 LYS H H 1 7.364 0.020 . 1 . . . . 35 LYS H . 27086 1 425 . 1 1 35 35 LYS HA H 1 4.509 0.020 . 1 . . . . 35 LYS HA . 27086 1 426 . 1 1 35 35 LYS HB2 H 1 1.684 0.020 . 1 . . . . 35 LYS HB2 . 27086 1 427 . 1 1 35 35 LYS HB3 H 1 1.925 0.020 . 1 . . . . 35 LYS HB3 . 27086 1 428 . 1 1 35 35 LYS HG2 H 1 1.497 0.020 . 1 . . . . 35 LYS HG2 . 27086 1 429 . 1 1 35 35 LYS HG3 H 1 1.565 0.020 . 1 . . . . 35 LYS HG3 . 27086 1 430 . 1 1 35 35 LYS HD2 H 1 1.759 0.020 . 1 . . . . 35 LYS HD2 . 27086 1 431 . 1 1 35 35 LYS HD3 H 1 1.827 0.020 . 1 . . . . 35 LYS HD3 . 27086 1 432 . 1 1 35 35 LYS HE2 H 1 3.026 0.020 . 2 . . . . 35 LYS QE . 27086 1 433 . 1 1 35 35 LYS HE3 H 1 3.026 0.020 . 2 . . . . 35 LYS QE . 27086 1 434 . 1 1 35 35 LYS CA C 13 53.736 0.300 . 1 . . . . 35 LYS CA . 27086 1 435 . 1 1 35 35 LYS CB C 13 36.113 0.300 . 1 . . . . 35 LYS CB . 27086 1 436 . 1 1 35 35 LYS CG C 13 23.630 0.300 . 1 . . . . 35 LYS CG . 27086 1 437 . 1 1 35 35 LYS CD C 13 27.011 0.300 . 1 . . . . 35 LYS CD . 27086 1 438 . 1 1 35 35 LYS CE C 13 39.459 0.300 . 1 . . . . 35 LYS CE . 27086 1 439 . 1 1 35 35 LYS N N 15 118.035 0.300 . 1 . . . . 35 LYS N . 27086 1 440 . 1 1 36 36 ARG H H 1 8.249 0.020 . 1 . . . . 36 ARG H . 27086 1 441 . 1 1 36 36 ARG HA H 1 4.362 0.020 . 1 . . . . 36 ARG HA . 27086 1 442 . 1 1 36 36 ARG HB2 H 1 0.991 0.020 . 1 . . . . 36 ARG HB2 . 27086 1 443 . 1 1 36 36 ARG HB3 H 1 1.441 0.020 . 1 . . . . 36 ARG HB3 . 27086 1 444 . 1 1 36 36 ARG HG2 H 1 1.356 0.020 . 1 . . . . 36 ARG HG2 . 27086 1 445 . 1 1 36 36 ARG HG3 H 1 1.468 0.020 . 1 . . . . 36 ARG HG3 . 27086 1 446 . 1 1 36 36 ARG HD2 H 1 2.836 0.020 . 2 . . . . 36 ARG HD2 . 27086 1 447 . 1 1 36 36 ARG HD3 H 1 3.002 0.020 . 2 . . . . 36 ARG HD3 . 27086 1 448 . 1 1 36 36 ARG HE H 1 7.810 0.020 . 1 . . . . 36 ARG HE . 27086 1 449 . 1 1 36 36 ARG CA C 13 52.851 0.300 . 1 . . . . 36 ARG CA . 27086 1 450 . 1 1 36 36 ARG CB C 13 34.475 0.300 . 1 . . . . 36 ARG CB . 27086 1 451 . 1 1 36 36 ARG CG C 13 27.252 0.300 . 1 . . . . 36 ARG CG . 27086 1 452 . 1 1 36 36 ARG CD C 13 41.087 0.300 . 1 . . . . 36 ARG CD . 27086 1 453 . 1 1 36 36 ARG N N 15 121.280 0.300 . 1 . . . . 36 ARG N . 27086 1 454 . 1 1 37 37 GLY H H 1 6.541 0.020 . 1 . . . . 37 GLY H . 27086 1 455 . 1 1 37 37 GLY HA2 H 1 3.832 0.020 . 1 . . . . 37 GLY HA2 . 27086 1 456 . 1 1 37 37 GLY HA3 H 1 4.096 0.020 . 1 . . . . 37 GLY HA3 . 27086 1 457 . 1 1 37 37 GLY CA C 13 43.665 0.300 . 1 . . . . 37 GLY CA . 27086 1 458 . 1 1 37 37 GLY N N 15 104.683 0.300 . 1 . . . . 37 GLY N . 27086 1 459 . 1 1 38 38 CYS H H 1 8.712 0.020 . 1 . . . . 38 CYS H . 27086 1 460 . 1 1 38 38 CYS HA H 1 5.903 0.020 . 1 . . . . 38 CYS HA . 27086 1 461 . 1 1 38 38 CYS HB2 H 1 2.912 0.020 . 1 . . . . 38 CYS HB2 . 27086 1 462 . 1 1 38 38 CYS HB3 H 1 3.408 0.020 . 1 . . . . 38 CYS HB3 . 27086 1 463 . 1 1 38 38 CYS CA C 13 53.333 0.300 . 1 . . . . 38 CYS CA . 27086 1 464 . 1 1 38 38 CYS CB C 13 44.799 0.300 . 1 . . . . 38 CYS CB . 27086 1 465 . 1 1 38 38 CYS N N 15 121.189 0.300 . 1 . . . . 38 CYS N . 27086 1 466 . 1 1 39 39 ILE H H 1 9.865 0.020 . 1 . . . . 39 ILE H . 27086 1 467 . 1 1 39 39 ILE HA H 1 4.363 0.020 . 1 . . . . 39 ILE HA . 27086 1 468 . 1 1 39 39 ILE HB H 1 1.675 0.020 . 1 . . . . 39 ILE HB . 27086 1 469 . 1 1 39 39 ILE HG12 H 1 1.395 0.020 . 1 . . . . 39 ILE HG12 . 27086 1 470 . 1 1 39 39 ILE HG13 H 1 1.595 0.020 . 1 . . . . 39 ILE HG13 . 27086 1 471 . 1 1 39 39 ILE HG21 H 1 0.529 0.020 . 1 . . . . 39 ILE QG2 . 27086 1 472 . 1 1 39 39 ILE HG22 H 1 0.529 0.020 . 1 . . . . 39 ILE QG2 . 27086 1 473 . 1 1 39 39 ILE HG23 H 1 0.529 0.020 . 1 . . . . 39 ILE QG2 . 27086 1 474 . 1 1 39 39 ILE HD11 H 1 0.371 0.020 . 1 . . . . 39 ILE QD1 . 27086 1 475 . 1 1 39 39 ILE HD12 H 1 0.371 0.020 . 1 . . . . 39 ILE QD1 . 27086 1 476 . 1 1 39 39 ILE HD13 H 1 0.371 0.020 . 1 . . . . 39 ILE QD1 . 27086 1 477 . 1 1 39 39 ILE CA C 13 59.323 0.300 . 1 . . . . 39 ILE CA . 27086 1 478 . 1 1 39 39 ILE CB C 13 40.234 0.300 . 1 . . . . 39 ILE CB . 27086 1 479 . 1 1 39 39 ILE CG1 C 13 27.237 0.300 . 1 . . . . 39 ILE CG1 . 27086 1 480 . 1 1 39 39 ILE CG2 C 13 13.986 0.300 . 1 . . . . 39 ILE CG2 . 27086 1 481 . 1 1 39 39 ILE CD1 C 13 11.942 0.300 . 1 . . . . 39 ILE CD1 . 27086 1 482 . 1 1 39 39 ILE N N 15 122.987 0.300 . 1 . . . . 39 ILE N . 27086 1 483 . 1 1 40 40 ASP H H 1 8.729 0.020 . 1 . . . . 40 ASP H . 27086 1 484 . 1 1 40 40 ASP HA H 1 4.831 0.020 . 1 . . . . 40 ASP HA . 27086 1 485 . 1 1 40 40 ASP HB2 H 1 2.747 0.020 . 2 . . . . 40 ASP QB . 27086 1 486 . 1 1 40 40 ASP HB3 H 1 2.747 0.020 . 2 . . . . 40 ASP QB . 27086 1 487 . 1 1 40 40 ASP CA C 13 51.841 0.300 . 1 . . . . 40 ASP CA . 27086 1 488 . 1 1 40 40 ASP CB C 13 37.597 0.300 . 1 . . . . 40 ASP CB . 27086 1 489 . 1 1 40 40 ASP N N 15 118.382 0.300 . 1 . . . . 40 ASP N . 27086 1 490 . 1 1 41 41 VAL H H 1 7.742 0.020 . 1 . . . . 41 VAL H . 27086 1 491 . 1 1 41 41 VAL HA H 1 3.973 0.020 . 1 . . . . 41 VAL HA . 27086 1 492 . 1 1 41 41 VAL HB H 1 1.687 0.020 . 1 . . . . 41 VAL HB . 27086 1 493 . 1 1 41 41 VAL HG11 H 1 0.768 0.020 . 1 . . . . 41 VAL QG1 . 27086 1 494 . 1 1 41 41 VAL HG12 H 1 0.768 0.020 . 1 . . . . 41 VAL QG1 . 27086 1 495 . 1 1 41 41 VAL HG13 H 1 0.768 0.020 . 1 . . . . 41 VAL QG1 . 27086 1 496 . 1 1 41 41 VAL HG21 H 1 0.731 0.020 . 1 . . . . 41 VAL QG2 . 27086 1 497 . 1 1 41 41 VAL HG22 H 1 0.731 0.020 . 1 . . . . 41 VAL QG2 . 27086 1 498 . 1 1 41 41 VAL HG23 H 1 0.731 0.020 . 1 . . . . 41 VAL QG2 . 27086 1 499 . 1 1 41 41 VAL CA C 13 57.691 0.300 . 1 . . . . 41 VAL CA . 27086 1 500 . 1 1 41 41 VAL CB C 13 32.708 0.300 . 1 . . . . 41 VAL CB . 27086 1 501 . 1 1 41 41 VAL CG1 C 13 23.319 0.300 . 1 . . . . 41 VAL CG1 . 27086 1 502 . 1 1 41 41 VAL CG2 C 13 18.039 0.300 . 1 . . . . 41 VAL CG2 . 27086 1 503 . 1 1 41 41 VAL N N 15 120.356 0.300 . 1 . . . . 41 VAL N . 27086 1 504 . 1 1 42 42 CYS H H 1 8.892 0.020 . 1 . . . . 42 CYS H . 27086 1 505 . 1 1 42 42 CYS HA H 1 4.415 0.020 . 1 . . . . 42 CYS HA . 27086 1 506 . 1 1 42 42 CYS HB2 H 1 2.710 0.020 . 1 . . . . 42 CYS HB2 . 27086 1 507 . 1 1 42 42 CYS HB3 H 1 3.051 0.020 . 1 . . . . 42 CYS HB3 . 27086 1 508 . 1 1 42 42 CYS CA C 13 52.308 0.300 . 1 . . . . 42 CYS CA . 27086 1 509 . 1 1 42 42 CYS CB C 13 39.608 0.300 . 1 . . . . 42 CYS CB . 27086 1 510 . 1 1 42 42 CYS N N 15 129.252 0.300 . 1 . . . . 42 CYS N . 27086 1 511 . 1 1 43 43 PRO HA H 1 4.030 0.020 . 1 . . . . 43 PRO HA . 27086 1 512 . 1 1 43 43 PRO HB2 H 1 0.701 0.020 . 1 . . . . 43 PRO HB2 . 27086 1 513 . 1 1 43 43 PRO HB3 H 1 1.802 0.020 . 1 . . . . 43 PRO HB3 . 27086 1 514 . 1 1 43 43 PRO HG2 H 1 0.492 0.020 . 1 . . . . 43 PRO HG2 . 27086 1 515 . 1 1 43 43 PRO HG3 H 1 1.177 0.020 . 1 . . . . 43 PRO HG3 . 27086 1 516 . 1 1 43 43 PRO HD2 H 1 2.273 0.020 . 1 . . . . 43 PRO HD2 . 27086 1 517 . 1 1 43 43 PRO HD3 H 1 3.857 0.020 . 1 . . . . 43 PRO HD3 . 27086 1 518 . 1 1 43 43 PRO CA C 13 59.353 0.300 . 1 . . . . 43 PRO CA . 27086 1 519 . 1 1 43 43 PRO CB C 13 28.984 0.300 . 1 . . . . 43 PRO CB . 27086 1 520 . 1 1 43 43 PRO CG C 13 24.596 0.300 . 1 . . . . 43 PRO CG . 27086 1 521 . 1 1 43 43 PRO CD C 13 48.328 0.300 . 1 . . . . 43 PRO CD . 27086 1 522 . 1 1 44 44 LYS H H 1 7.932 0.020 . 1 . . . . 44 LYS H . 27086 1 523 . 1 1 44 44 LYS HA H 1 4.165 0.020 . 1 . . . . 44 LYS HA . 27086 1 524 . 1 1 44 44 LYS HB2 H 1 1.667 0.020 . 1 . . . . 44 LYS HB2 . 27086 1 525 . 1 1 44 44 LYS HB3 H 1 1.810 0.020 . 1 . . . . 44 LYS HB3 . 27086 1 526 . 1 1 44 44 LYS HG2 H 1 1.507 0.020 . 2 . . . . 44 LYS QG . 27086 1 527 . 1 1 44 44 LYS HG3 H 1 1.507 0.020 . 2 . . . . 44 LYS QG . 27086 1 528 . 1 1 44 44 LYS HD2 H 1 1.649 0.020 . 2 . . . . 44 LYS HD2 . 27086 1 529 . 1 1 44 44 LYS HD3 H 1 1.686 0.020 . 2 . . . . 44 LYS HD3 . 27086 1 530 . 1 1 44 44 LYS HE2 H 1 3.002 0.020 . 1 . . . . 44 LYS QE . 27086 1 531 . 1 1 44 44 LYS HE3 H 1 3.002 0.020 . 1 . . . . 44 LYS QE . 27086 1 532 . 1 1 44 44 LYS CA C 13 53.104 0.300 . 1 . . . . 44 LYS CA . 27086 1 533 . 1 1 44 44 LYS CB C 13 30.643 0.300 . 1 . . . . 44 LYS CB . 27086 1 534 . 1 1 44 44 LYS CG C 13 22.177 0.300 . 1 . . . . 44 LYS CG . 27086 1 535 . 1 1 44 44 LYS CD C 13 26.371 0.300 . 1 . . . . 44 LYS CD . 27086 1 536 . 1 1 44 44 LYS CE C 13 39.403 0.300 . 1 . . . . 44 LYS CE . 27086 1 537 . 1 1 44 44 LYS N N 15 118.996 0.300 . 1 . . . . 44 LYS N . 27086 1 538 . 1 1 45 45 ASN H H 1 8.443 0.020 . 1 . . . . 45 ASN H . 27086 1 539 . 1 1 45 45 ASN HA H 1 4.913 0.020 . 1 . . . . 45 ASN HA . 27086 1 540 . 1 1 45 45 ASN HB2 H 1 2.821 0.020 . 1 . . . . 45 ASN HB2 . 27086 1 541 . 1 1 45 45 ASN HB3 H 1 3.218 0.020 . 1 . . . . 45 ASN HB3 . 27086 1 542 . 1 1 45 45 ASN HD21 H 1 7.707 0.020 . 1 . . . . 45 ASN HD21 . 27086 1 543 . 1 1 45 45 ASN HD22 H 1 7.381 0.020 . 1 . . . . 45 ASN HD22 . 27086 1 544 . 1 1 45 45 ASN CA C 13 51.002 0.300 . 1 . . . . 45 ASN CA . 27086 1 545 . 1 1 45 45 ASN CB C 13 36.214 0.300 . 1 . . . . 45 ASN CB . 27086 1 546 . 1 1 45 45 ASN N N 15 120.090 0.300 . 1 . . . . 45 ASN N . 27086 1 547 . 1 1 45 45 ASN ND2 N 15 112.097 0.300 . 1 . . . . 45 ASN ND2 . 27086 1 548 . 1 1 46 46 SER H H 1 9.018 0.020 . 1 . . . . 46 SER H . 27086 1 549 . 1 1 46 46 SER HA H 1 4.988 0.020 . 1 . . . . 46 SER HA . 27086 1 550 . 1 1 46 46 SER HB2 H 1 3.942 0.020 . 1 . . . . 46 SER HB2 . 27086 1 551 . 1 1 46 46 SER HB3 H 1 4.412 0.020 . 1 . . . . 46 SER HB3 . 27086 1 552 . 1 1 46 46 SER CA C 13 53.546 0.300 . 1 . . . . 46 SER CA . 27086 1 553 . 1 1 46 46 SER CB C 13 64.272 0.300 . 1 . . . . 46 SER CB . 27086 1 554 . 1 1 46 46 SER N N 15 117.695 0.300 . 1 . . . . 46 SER N . 27086 1 555 . 1 1 47 47 LEU H H 1 8.376 0.020 . 1 . . . . 47 LEU H . 27086 1 556 . 1 1 47 47 LEU HA H 1 4.245 0.020 . 1 . . . . 47 LEU HA . 27086 1 557 . 1 1 47 47 LEU HB2 H 1 1.589 0.020 . 1 . . . . 47 LEU HB2 . 27086 1 558 . 1 1 47 47 LEU HB3 H 1 1.754 0.020 . 1 . . . . 47 LEU HB3 . 27086 1 559 . 1 1 47 47 LEU HG H 1 1.702 0.020 . 1 . . . . 47 LEU HG . 27086 1 560 . 1 1 47 47 LEU HD11 H 1 0.914 0.020 . 1 . . . . 47 LEU QD1 . 27086 1 561 . 1 1 47 47 LEU HD12 H 1 0.914 0.020 . 1 . . . . 47 LEU QD1 . 27086 1 562 . 1 1 47 47 LEU HD13 H 1 0.914 0.020 . 1 . . . . 47 LEU QD1 . 27086 1 563 . 1 1 47 47 LEU HD21 H 1 0.894 0.020 . 1 . . . . 47 LEU QD2 . 27086 1 564 . 1 1 47 47 LEU HD22 H 1 0.894 0.020 . 1 . . . . 47 LEU QD2 . 27086 1 565 . 1 1 47 47 LEU HD23 H 1 0.894 0.020 . 1 . . . . 47 LEU QD2 . 27086 1 566 . 1 1 47 47 LEU CA C 13 54.454 0.300 . 1 . . . . 47 LEU CA . 27086 1 567 . 1 1 47 47 LEU CB C 13 39.185 0.300 . 1 . . . . 47 LEU CB . 27086 1 568 . 1 1 47 47 LEU CG C 13 24.352 0.300 . 1 . . . . 47 LEU CG . 27086 1 569 . 1 1 47 47 LEU CD1 C 13 22.264 0.300 . 1 . . . . 47 LEU CD1 . 27086 1 570 . 1 1 47 47 LEU CD2 C 13 20.614 0.300 . 1 . . . . 47 LEU CD2 . 27086 1 571 . 1 1 47 47 LEU N N 15 117.906 0.300 . 1 . . . . 47 LEU N . 27086 1 572 . 1 1 48 48 LEU H H 1 8.250 0.020 . 1 . . . . 48 LEU H . 27086 1 573 . 1 1 48 48 LEU HA H 1 4.456 0.020 . 1 . . . . 48 LEU HA . 27086 1 574 . 1 1 48 48 LEU HB2 H 1 1.630 0.020 . 1 . . . . 48 LEU HB2 . 27086 1 575 . 1 1 48 48 LEU HB3 H 1 1.697 0.020 . 1 . . . . 48 LEU HB3 . 27086 1 576 . 1 1 48 48 LEU HG H 1 1.624 0.020 . 1 . . . . 48 LEU HG . 27086 1 577 . 1 1 48 48 LEU HD11 H 1 0.846 0.020 . 1 . . . . 48 LEU QD1 . 27086 1 578 . 1 1 48 48 LEU HD12 H 1 0.846 0.020 . 1 . . . . 48 LEU QD1 . 27086 1 579 . 1 1 48 48 LEU HD13 H 1 0.846 0.020 . 1 . . . . 48 LEU QD1 . 27086 1 580 . 1 1 48 48 LEU HD21 H 1 0.934 0.020 . 1 . . . . 48 LEU QD2 . 27086 1 581 . 1 1 48 48 LEU HD22 H 1 0.934 0.020 . 1 . . . . 48 LEU QD2 . 27086 1 582 . 1 1 48 48 LEU HD23 H 1 0.934 0.020 . 1 . . . . 48 LEU QD2 . 27086 1 583 . 1 1 48 48 LEU CA C 13 53.338 0.300 . 1 . . . . 48 LEU CA . 27086 1 584 . 1 1 48 48 LEU CB C 13 42.229 0.300 . 1 . . . . 48 LEU CB . 27086 1 585 . 1 1 48 48 LEU CG C 13 24.526 0.300 . 1 . . . . 48 LEU CG . 27086 1 586 . 1 1 48 48 LEU CD1 C 13 20.309 0.300 . 1 . . . . 48 LEU CD1 . 27086 1 587 . 1 1 48 48 LEU CD2 C 13 22.200 0.300 . 1 . . . . 48 LEU CD2 . 27086 1 588 . 1 1 48 48 LEU N N 15 115.050 0.300 . 1 . . . . 48 LEU N . 27086 1 589 . 1 1 49 49 VAL H H 1 7.554 0.020 . 1 . . . . 49 VAL H . 27086 1 590 . 1 1 49 49 VAL HA H 1 5.029 0.020 . 1 . . . . 49 VAL HA . 27086 1 591 . 1 1 49 49 VAL HB H 1 1.830 0.020 . 1 . . . . 49 VAL HB . 27086 1 592 . 1 1 49 49 VAL HG11 H 1 0.861 0.020 . 1 . . . . 49 VAL QG1 . 27086 1 593 . 1 1 49 49 VAL HG12 H 1 0.861 0.020 . 1 . . . . 49 VAL QG1 . 27086 1 594 . 1 1 49 49 VAL HG13 H 1 0.861 0.020 . 1 . . . . 49 VAL QG1 . 27086 1 595 . 1 1 49 49 VAL CA C 13 57.477 0.300 . 1 . . . . 49 VAL CA . 27086 1 596 . 1 1 49 49 VAL CB C 13 33.666 0.300 . 1 . . . . 49 VAL CB . 27086 1 597 . 1 1 49 49 VAL CG1 C 13 16.958 0.300 . 1 . . . . 49 VAL CG1 . 27086 1 598 . 1 1 49 49 VAL CG2 C 13 19.622 0.300 . 1 . . . . 49 VAL CG2 . 27086 1 599 . 1 1 49 49 VAL N N 15 115.679 0.300 . 1 . . . . 49 VAL N . 27086 1 600 . 1 1 50 50 LYS H H 1 8.802 0.020 . 1 . . . . 50 LYS H . 27086 1 601 . 1 1 50 50 LYS HA H 1 4.761 0.020 . 1 . . . . 50 LYS HA . 27086 1 602 . 1 1 50 50 LYS HB2 H 1 1.581 0.020 . 1 . . . . 50 LYS HB2 . 27086 1 603 . 1 1 50 50 LYS HB3 H 1 1.738 0.020 . 1 . . . . 50 LYS HB3 . 27086 1 604 . 1 1 50 50 LYS HG2 H 1 1.177 0.020 . 2 . . . . 50 LYS HG2 . 27086 1 605 . 1 1 50 50 LYS HG3 H 1 1.464 0.020 . 2 . . . . 50 LYS HG3 . 27086 1 606 . 1 1 50 50 LYS HD2 H 1 1.455 0.020 . 2 . . . . 50 LYS HD2 . 27086 1 607 . 1 1 50 50 LYS HE2 H 1 2.837 0.020 . 2 . . . . 50 LYS QE . 27086 1 608 . 1 1 50 50 LYS HE3 H 1 2.837 0.020 . 2 . . . . 50 LYS QE . 27086 1 609 . 1 1 50 50 LYS CA C 13 51.663 0.300 . 1 . . . . 50 LYS CA . 27086 1 610 . 1 1 50 50 LYS CB C 13 34.724 0.300 . 1 . . . . 50 LYS CB . 27086 1 611 . 1 1 50 50 LYS CG C 13 23.047 0.300 . 1 . . . . 50 LYS CG . 27086 1 612 . 1 1 50 50 LYS CD C 13 27.069 0.300 . 1 . . . . 50 LYS CD . 27086 1 613 . 1 1 50 50 LYS CE C 13 39.633 0.300 . 1 . . . . 50 LYS CE . 27086 1 614 . 1 1 50 50 LYS N N 15 122.356 0.300 . 1 . . . . 50 LYS N . 27086 1 615 . 1 1 51 51 TYR H H 1 9.297 0.020 . 1 . . . . 51 TYR H . 27086 1 616 . 1 1 51 51 TYR HA H 1 5.284 0.020 . 1 . . . . 51 TYR HA . 27086 1 617 . 1 1 51 51 TYR HB2 H 1 2.717 0.020 . 1 . . . . 51 TYR HB2 . 27086 1 618 . 1 1 51 51 TYR HB3 H 1 2.936 0.020 . 1 . . . . 51 TYR HB3 . 27086 1 619 . 1 1 51 51 TYR HD1 H 1 6.795 0.020 . 3 . . . . 51 TYR QD . 27086 1 620 . 1 1 51 51 TYR HD2 H 1 6.795 0.020 . 3 . . . . 51 TYR QD . 27086 1 621 . 1 1 51 51 TYR HE1 H 1 6.424 0.020 . 3 . . . . 51 TYR QE . 27086 1 622 . 1 1 51 51 TYR HE2 H 1 6.424 0.020 . 3 . . . . 51 TYR QE . 27086 1 623 . 1 1 51 51 TYR CA C 13 54.988 0.300 . 1 . . . . 51 TYR CA . 27086 1 624 . 1 1 51 51 TYR CB C 13 39.226 0.300 . 1 . . . . 51 TYR CB . 27086 1 625 . 1 1 51 51 TYR CG C 13 128.980 0.300 . 1 . . . . 51 TYR CG . 27086 1 626 . 1 1 51 51 TYR CD1 C 13 130.150 0.300 . 1 . . . . 51 TYR CD1 . 27086 1 627 . 1 1 51 51 TYR CD2 C 13 130.150 0.300 . 1 . . . . 51 TYR CD2 . 27086 1 628 . 1 1 51 51 TYR CE1 C 13 115.530 0.300 . 1 . . . . 51 TYR CE1 . 27086 1 629 . 1 1 51 51 TYR CE2 C 13 115.530 0.300 . 1 . . . . 51 TYR CE2 . 27086 1 630 . 1 1 51 51 TYR CZ C 13 154.610 0.300 . 1 . . . . 51 TYR CZ . 27086 1 631 . 1 1 51 51 TYR N N 15 124.161 0.300 . 1 . . . . 51 TYR N . 27086 1 632 . 1 1 52 52 VAL H H 1 8.998 0.020 . 1 . . . . 52 VAL H . 27086 1 633 . 1 1 52 52 VAL HA H 1 4.532 0.020 . 1 . . . . 52 VAL HA . 27086 1 634 . 1 1 52 52 VAL HB H 1 2.038 0.020 . 1 . . . . 52 VAL HB . 27086 1 635 . 1 1 52 52 VAL HG11 H 1 1.030 0.020 . 1 . . . . 52 VAL QG1 . 27086 1 636 . 1 1 52 52 VAL HG12 H 1 1.030 0.020 . 1 . . . . 52 VAL QG1 . 27086 1 637 . 1 1 52 52 VAL HG13 H 1 1.030 0.020 . 1 . . . . 52 VAL QG1 . 27086 1 638 . 1 1 52 52 VAL HG21 H 1 1.121 0.020 . 1 . . . . 52 VAL QG2 . 27086 1 639 . 1 1 52 52 VAL HG22 H 1 1.121 0.020 . 1 . . . . 52 VAL QG2 . 27086 1 640 . 1 1 52 52 VAL HG23 H 1 1.121 0.020 . 1 . . . . 52 VAL QG2 . 27086 1 641 . 1 1 52 52 VAL CA C 13 59.680 0.300 . 1 . . . . 52 VAL CA . 27086 1 642 . 1 1 52 52 VAL CB C 13 32.125 0.300 . 1 . . . . 52 VAL CB . 27086 1 643 . 1 1 52 52 VAL CG1 C 13 18.332 0.300 . 1 . . . . 52 VAL CG1 . 27086 1 644 . 1 1 52 52 VAL CG2 C 13 18.239 0.300 . 1 . . . . 52 VAL CG2 . 27086 1 645 . 1 1 52 52 VAL N N 15 121.583 0.300 . 1 . . . . 52 VAL N . 27086 1 646 . 1 1 53 53 CYS H H 1 9.552 0.020 . 1 . . . . 53 CYS H . 27086 1 647 . 1 1 53 53 CYS HA H 1 5.841 0.020 . 1 . . . . 53 CYS HA . 27086 1 648 . 1 1 53 53 CYS HB2 H 1 3.054 0.020 . 1 . . . . 53 CYS HB2 . 27086 1 649 . 1 1 53 53 CYS HB3 H 1 3.759 0.020 . 1 . . . . 53 CYS HB3 . 27086 1 650 . 1 1 53 53 CYS CA C 13 52.243 0.300 . 1 . . . . 53 CYS CA . 27086 1 651 . 1 1 53 53 CYS CB C 13 46.866 0.300 . 1 . . . . 53 CYS CB . 27086 1 652 . 1 1 53 53 CYS N N 15 125.448 0.300 . 1 . . . . 53 CYS N . 27086 1 653 . 1 1 54 54 CYS H H 1 9.214 0.020 . 1 . . . . 54 CYS H . 27086 1 654 . 1 1 54 54 CYS HA H 1 5.061 0.020 . 1 . . . . 54 CYS HA . 27086 1 655 . 1 1 54 54 CYS HB2 H 1 3.385 0.020 . 1 . . . . 54 CYS HB2 . 27086 1 656 . 1 1 54 54 CYS HB3 H 1 3.617 0.020 . 1 . . . . 54 CYS HB3 . 27086 1 657 . 1 1 54 54 CYS CA C 13 52.587 0.300 . 1 . . . . 54 CYS CA . 27086 1 658 . 1 1 54 54 CYS CB C 13 43.282 0.300 . 1 . . . . 54 CYS CB . 27086 1 659 . 1 1 54 54 CYS N N 15 118.382 0.300 . 1 . . . . 54 CYS N . 27086 1 660 . 1 1 55 55 ASN H H 1 8.573 0.020 . 1 . . . . 55 ASN H . 27086 1 661 . 1 1 55 55 ASN HA H 1 5.124 0.020 . 1 . . . . 55 ASN HA . 27086 1 662 . 1 1 55 55 ASN HB2 H 1 2.604 0.020 . 1 . . . . 55 ASN HB2 . 27086 1 663 . 1 1 55 55 ASN HB3 H 1 3.343 0.020 . 1 . . . . 55 ASN HB3 . 27086 1 664 . 1 1 55 55 ASN HD21 H 1 7.541 0.020 . 1 . . . . 55 ASN HD21 . 27086 1 665 . 1 1 55 55 ASN HD22 H 1 6.744 0.020 . 1 . . . . 55 ASN HD22 . 27086 1 666 . 1 1 55 55 ASN CA C 13 50.421 0.300 . 1 . . . . 55 ASN CA . 27086 1 667 . 1 1 55 55 ASN CB C 13 37.316 0.300 . 1 . . . . 55 ASN CB . 27086 1 668 . 1 1 55 55 ASN N N 15 118.728 0.300 . 1 . . . . 55 ASN N . 27086 1 669 . 1 1 55 55 ASN ND2 N 15 109.882 0.300 . 1 . . . . 55 ASN ND2 . 27086 1 670 . 1 1 56 56 THR H H 1 7.603 0.020 . 1 . . . . 56 THR H . 27086 1 671 . 1 1 56 56 THR HA H 1 4.685 0.020 . 1 . . . . 56 THR HA . 27086 1 672 . 1 1 56 56 THR HB H 1 4.251 0.020 . 1 . . . . 56 THR HB . 27086 1 673 . 1 1 56 56 THR HG21 H 1 1.158 0.020 . 1 . . . . 56 THR QG2 . 27086 1 674 . 1 1 56 56 THR HG22 H 1 1.158 0.020 . 1 . . . . 56 THR QG2 . 27086 1 675 . 1 1 56 56 THR HG23 H 1 1.158 0.020 . 1 . . . . 56 THR QG2 . 27086 1 676 . 1 1 56 56 THR CA C 13 57.497 0.300 . 1 . . . . 56 THR CA . 27086 1 677 . 1 1 56 56 THR CB C 13 69.435 0.300 . 1 . . . . 56 THR CB . 27086 1 678 . 1 1 56 56 THR CG2 C 13 19.212 0.300 . 1 . . . . 56 THR CG2 . 27086 1 679 . 1 1 56 56 THR N N 15 110.355 0.300 . 1 . . . . 56 THR N . 27086 1 680 . 1 1 57 57 ASP H H 1 8.211 0.020 . 1 . . . . 57 ASP H . 27086 1 681 . 1 1 57 57 ASP HA H 1 4.773 0.020 . 1 . . . . 57 ASP HA . 27086 1 682 . 1 1 57 57 ASP HB2 H 1 2.243 0.020 . 1 . . . . 57 ASP HB2 . 27086 1 683 . 1 1 57 57 ASP HB3 H 1 2.452 0.020 . 1 . . . . 57 ASP HB3 . 27086 1 684 . 1 1 57 57 ASP CA C 13 53.114 0.300 . 1 . . . . 57 ASP CA . 27086 1 685 . 1 1 57 57 ASP CB C 13 38.967 0.300 . 1 . . . . 57 ASP CB . 27086 1 686 . 1 1 57 57 ASP N N 15 118.377 0.300 . 1 . . . . 57 ASP N . 27086 1 687 . 1 1 58 58 ARG H H 1 9.674 0.020 . 1 . . . . 58 ARG H . 27086 1 688 . 1 1 58 58 ARG HA H 1 3.369 0.020 . 1 . . . . 58 ARG HA . 27086 1 689 . 1 1 58 58 ARG HB2 H 1 1.712 0.020 . 1 . . . . 58 ARG HB2 . 27086 1 690 . 1 1 58 58 ARG HB3 H 1 2.129 0.020 . 1 . . . . 58 ARG HB3 . 27086 1 691 . 1 1 58 58 ARG HG2 H 1 0.744 0.020 . 1 . . . . 58 ARG HG2 . 27086 1 692 . 1 1 58 58 ARG HG3 H 1 1.366 0.020 . 1 . . . . 58 ARG HG3 . 27086 1 693 . 1 1 58 58 ARG HD2 H 1 2.380 0.020 . 1 . . . . 58 ARG HD2 . 27086 1 694 . 1 1 58 58 ARG HD3 H 1 2.776 0.020 . 1 . . . . 58 ARG HD3 . 27086 1 695 . 1 1 58 58 ARG HE H 1 7.800 0.020 . 1 . . . . 58 ARG HE . 27086 1 696 . 1 1 58 58 ARG CA C 13 55.447 0.300 . 1 . . . . 58 ARG CA . 27086 1 697 . 1 1 58 58 ARG CB C 13 24.559 0.300 . 1 . . . . 58 ARG CB . 27086 1 698 . 1 1 58 58 ARG CG C 13 25.173 0.300 . 1 . . . . 58 ARG CG . 27086 1 699 . 1 1 58 58 ARG CD C 13 40.454 0.300 . 1 . . . . 58 ARG CD . 27086 1 700 . 1 1 58 58 ARG N N 15 114.684 0.300 . 1 . . . . 58 ARG N . 27086 1 701 . 1 1 59 59 CYS H H 1 7.623 0.020 . 1 . . . . 59 CYS H . 27086 1 702 . 1 1 59 59 CYS HA H 1 4.432 0.020 . 1 . . . . 59 CYS HA . 27086 1 703 . 1 1 59 59 CYS HB2 H 1 3.327 0.020 . 1 . . . . 59 CYS HB2 . 27086 1 704 . 1 1 59 59 CYS HB3 H 1 3.610 0.020 . 1 . . . . 59 CYS HB3 . 27086 1 705 . 1 1 59 59 CYS CA C 13 53.673 0.300 . 1 . . . . 59 CYS CA . 27086 1 706 . 1 1 59 59 CYS CB C 13 43.243 0.300 . 1 . . . . 59 CYS CB . 27086 1 707 . 1 1 59 59 CYS N N 15 111.813 0.300 . 1 . . . . 59 CYS N . 27086 1 708 . 1 1 60 60 ASN H H 1 9.060 0.020 . 1 . . . . 60 ASN H . 27086 1 709 . 1 1 60 60 ASN HA H 1 4.314 0.020 . 1 . . . . 60 ASN HA . 27086 1 710 . 1 1 60 60 ASN HB2 H 1 2.280 0.020 . 1 . . . . 60 ASN HB2 . 27086 1 711 . 1 1 60 60 ASN HB3 H 1 2.672 0.020 . 1 . . . . 60 ASN HB3 . 27086 1 712 . 1 1 60 60 ASN HD21 H 1 7.519 0.020 . 1 . . . . 60 ASN HD21 . 27086 1 713 . 1 1 60 60 ASN HD22 H 1 7.413 0.020 . 1 . . . . 60 ASN HD22 . 27086 1 714 . 1 1 60 60 ASN CA C 13 51.870 0.300 . 1 . . . . 60 ASN CA . 27086 1 715 . 1 1 60 60 ASN CB C 13 37.016 0.300 . 1 . . . . 60 ASN CB . 27086 1 716 . 1 1 60 60 ASN N N 15 126.494 0.300 . 1 . . . . 60 ASN N . 27086 1 717 . 1 1 60 60 ASN ND2 N 15 114.905 0.300 . 1 . . . . 60 ASN ND2 . 27086 1 stop_ save_