data_50443 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50443 _Entry.Title ; 1H, 13C, and 15N resonance assignments of reduced apo-WhiB4 from Mycobacterium tuberculosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-25 _Entry.Accession_date 2020-08-25 _Entry.Last_release_date 2020-08-25 _Entry.Original_release_date 2020-08-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Qiran Zhai . . . . 50443 2 Bin Xia . . . . 50443 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50443 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 484 50443 '15N chemical shifts' 119 50443 '1H chemical shifts' 781 50443 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 . . 2021-04-16 . original BMRB . 50443 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50443 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33389547 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N resonance assignments of reduced apo-WhiB4 from Mycobacterium tuberculosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 99 _Citation.Page_last 101 _Citation.Year 2021 _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 Qiran Zhai Q. . . . 50443 1 2 Chen Lin C. . . . 50443 1 3 Bo Duan B. . . . 50443 1 4 Jun Liu J. . . . 50443 1 5 Lu Zhang L. . . . 50443 1 6 Bin Xia B. . . . 50443 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Protein resonance assignment, NMR, WhiB-like, WhiB4' 50443 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50443 _Assembly.ID 1 _Assembly.Name 'reduced apo-WhiB4 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13211 _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 'reduced apo-WhiB4' 1 $entity_1 . . yes native no no . . . 50443 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50443 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSGTRPAARRTNLTAAQNVV RSVDAEERIAWVSKALCRTT DPDELFVRGAAQRKAAVICR HCPVMQECAADALDNKVEFG VWGGMTERQRRALLKQHPEV VSWSDYLEKRKRRTGTAG ; _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 1 yes UNP P9WF39 . WhiB4 . . . . . . . . . . . . . . 50443 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Redox-responsive transcriptional regulator' 50443 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 . MET . 50443 1 2 . SER . 50443 1 3 . GLY . 50443 1 4 . THR . 50443 1 5 . ARG . 50443 1 6 . PRO . 50443 1 7 . ALA . 50443 1 8 . ALA . 50443 1 9 . ARG . 50443 1 10 . ARG . 50443 1 11 . THR . 50443 1 12 . ASN . 50443 1 13 . LEU . 50443 1 14 . THR . 50443 1 15 . ALA . 50443 1 16 . ALA . 50443 1 17 . GLN . 50443 1 18 . ASN . 50443 1 19 . VAL . 50443 1 20 . VAL . 50443 1 21 . ARG . 50443 1 22 . SER . 50443 1 23 . VAL . 50443 1 24 . ASP . 50443 1 25 . ALA . 50443 1 26 . GLU . 50443 1 27 . GLU . 50443 1 28 . ARG . 50443 1 29 . ILE . 50443 1 30 . ALA . 50443 1 31 . TRP . 50443 1 32 . VAL . 50443 1 33 . SER . 50443 1 34 . LYS . 50443 1 35 . ALA . 50443 1 36 . LEU . 50443 1 37 . CYS . 50443 1 38 . ARG . 50443 1 39 . THR . 50443 1 40 . THR . 50443 1 41 . ASP . 50443 1 42 . PRO . 50443 1 43 . ASP . 50443 1 44 . GLU . 50443 1 45 . LEU . 50443 1 46 . PHE . 50443 1 47 . VAL . 50443 1 48 . ARG . 50443 1 49 . GLY . 50443 1 50 . ALA . 50443 1 51 . ALA . 50443 1 52 . GLN . 50443 1 53 . ARG . 50443 1 54 . LYS . 50443 1 55 . ALA . 50443 1 56 . ALA . 50443 1 57 . VAL . 50443 1 58 . ILE . 50443 1 59 . CYS . 50443 1 60 . ARG . 50443 1 61 . HIS . 50443 1 62 . CYS . 50443 1 63 . PRO . 50443 1 64 . VAL . 50443 1 65 . MET . 50443 1 66 . GLN . 50443 1 67 . GLU . 50443 1 68 . CYS . 50443 1 69 . ALA . 50443 1 70 . ALA . 50443 1 71 . ASP . 50443 1 72 . ALA . 50443 1 73 . LEU . 50443 1 74 . ASP . 50443 1 75 . ASN . 50443 1 76 . LYS . 50443 1 77 . VAL . 50443 1 78 . GLU . 50443 1 79 . PHE . 50443 1 80 . GLY . 50443 1 81 . VAL . 50443 1 82 . TRP . 50443 1 83 . GLY . 50443 1 84 . GLY . 50443 1 85 . MET . 50443 1 86 . THR . 50443 1 87 . GLU . 50443 1 88 . ARG . 50443 1 89 . GLN . 50443 1 90 . ARG . 50443 1 91 . ARG . 50443 1 92 . ALA . 50443 1 93 . LEU . 50443 1 94 . LEU . 50443 1 95 . LYS . 50443 1 96 . GLN . 50443 1 97 . HIS . 50443 1 98 . PRO . 50443 1 99 . GLU . 50443 1 100 . VAL . 50443 1 101 . VAL . 50443 1 102 . SER . 50443 1 103 . TRP . 50443 1 104 . SER . 50443 1 105 . ASP . 50443 1 106 . TYR . 50443 1 107 . LEU . 50443 1 108 . GLU . 50443 1 109 . LYS . 50443 1 110 . ARG . 50443 1 111 . LYS . 50443 1 112 . ARG . 50443 1 113 . ARG . 50443 1 114 . THR . 50443 1 115 . GLY . 50443 1 116 . THR . 50443 1 117 . ALA . 50443 1 118 . GLY . 50443 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 . MET 1 1 50443 1 . SER 2 2 50443 1 . GLY 3 3 50443 1 . THR 4 4 50443 1 . ARG 5 5 50443 1 . PRO 6 6 50443 1 . ALA 7 7 50443 1 . ALA 8 8 50443 1 . ARG 9 9 50443 1 . ARG 10 10 50443 1 . THR 11 11 50443 1 . ASN 12 12 50443 1 . LEU 13 13 50443 1 . THR 14 14 50443 1 . ALA 15 15 50443 1 . ALA 16 16 50443 1 . GLN 17 17 50443 1 . ASN 18 18 50443 1 . VAL 19 19 50443 1 . VAL 20 20 50443 1 . ARG 21 21 50443 1 . SER 22 22 50443 1 . VAL 23 23 50443 1 . ASP 24 24 50443 1 . ALA 25 25 50443 1 . GLU 26 26 50443 1 . GLU 27 27 50443 1 . ARG 28 28 50443 1 . ILE 29 29 50443 1 . ALA 30 30 50443 1 . TRP 31 31 50443 1 . VAL 32 32 50443 1 . SER 33 33 50443 1 . LYS 34 34 50443 1 . ALA 35 35 50443 1 . LEU 36 36 50443 1 . CYS 37 37 50443 1 . ARG 38 38 50443 1 . THR 39 39 50443 1 . THR 40 40 50443 1 . ASP 41 41 50443 1 . PRO 42 42 50443 1 . ASP 43 43 50443 1 . GLU 44 44 50443 1 . LEU 45 45 50443 1 . PHE 46 46 50443 1 . VAL 47 47 50443 1 . ARG 48 48 50443 1 . GLY 49 49 50443 1 . ALA 50 50 50443 1 . ALA 51 51 50443 1 . GLN 52 52 50443 1 . ARG 53 53 50443 1 . LYS 54 54 50443 1 . ALA 55 55 50443 1 . ALA 56 56 50443 1 . VAL 57 57 50443 1 . ILE 58 58 50443 1 . CYS 59 59 50443 1 . ARG 60 60 50443 1 . HIS 61 61 50443 1 . CYS 62 62 50443 1 . PRO 63 63 50443 1 . VAL 64 64 50443 1 . MET 65 65 50443 1 . GLN 66 66 50443 1 . GLU 67 67 50443 1 . CYS 68 68 50443 1 . ALA 69 69 50443 1 . ALA 70 70 50443 1 . ASP 71 71 50443 1 . ALA 72 72 50443 1 . LEU 73 73 50443 1 . ASP 74 74 50443 1 . ASN 75 75 50443 1 . LYS 76 76 50443 1 . VAL 77 77 50443 1 . GLU 78 78 50443 1 . PHE 79 79 50443 1 . GLY 80 80 50443 1 . VAL 81 81 50443 1 . TRP 82 82 50443 1 . GLY 83 83 50443 1 . GLY 84 84 50443 1 . MET 85 85 50443 1 . THR 86 86 50443 1 . GLU 87 87 50443 1 . ARG 88 88 50443 1 . GLN 89 89 50443 1 . ARG 90 90 50443 1 . ARG 91 91 50443 1 . ALA 92 92 50443 1 . LEU 93 93 50443 1 . LEU 94 94 50443 1 . LYS 95 95 50443 1 . GLN 96 96 50443 1 . HIS 97 97 50443 1 . PRO 98 98 50443 1 . GLU 99 99 50443 1 . VAL 100 100 50443 1 . VAL 101 101 50443 1 . SER 102 102 50443 1 . TRP 103 103 50443 1 . SER 104 104 50443 1 . ASP 105 105 50443 1 . TYR 106 106 50443 1 . LEU 107 107 50443 1 . GLU 108 108 50443 1 . LYS 109 109 50443 1 . ARG 110 110 50443 1 . LYS 111 111 50443 1 . ARG 112 112 50443 1 . ARG 113 113 50443 1 . THR 114 114 50443 1 . GLY 115 115 50443 1 . THR 116 116 50443 1 . ALA 117 117 50443 1 . GLY 118 118 50443 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50443 _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 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . 50443 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50443 _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' . . . Escherichia coli BL21(DE3) . . plasmid . . pET-21a . . . 50443 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50443 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'reduced apo-WhiB4' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 50443 1 2 'Tris-HCl buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 50443 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50443 1 4 DTT 'natural abundance' . . . . . . 20 . . mM . . . . 50443 1 5 NaN3 'natural abundance' . . . . . . 0.03 . . % . . . . 50443 1 6 DSS 'natural abundance' . . . . . . 0.01 . . % . . . . 50443 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50443 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_1 _Sample_condition_list.Details ; 50 mM Tris-HCl buffer (pH 7.0) with 95% H2O/5% D2O, 50 mM NaCl, 20 mM DTT, 0.03% NaN3, 0.01% DSS and 5% tablet of EDTA-free protease inhibitor cocktail. The sample was degassed to remove the oxygen. ; 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' 0.05 . M 50443 1 pH 7.0 . pH 50443 1 pressure 1 . atm 50443 1 temperature 298 . K 50443 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50443 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50443 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50443 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50443 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50443 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50443 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 50443 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700 MHz' save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50443 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance 950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '950 MHz' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50443 _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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 8 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 10 '3D CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 11 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 12 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 13 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 14 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 1 15 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50443 1 16 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50443 1 17 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50443 1 18 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50443 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 50443 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144952 . . . . . 50443 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 50443 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132905 . . . . . 50443 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 50443 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem_shift_list_reduced apo-WhiB4' _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-15N HSQC' . . . 50443 1 2 '3D HNCACB' . . . 50443 1 3 '3D CBCA(CO)NH' . . . 50443 1 4 '3D HNCA' . . . 50443 1 5 '3D HN(CO)CA' . . . 50443 1 6 '3D HBHA(CO)NH' . . . 50443 1 7 '3D C(CO)NH' . . . 50443 1 8 '3D H(CCO)NH' . . . 50443 1 9 '3D HCCH-TOCSY' . . . 50443 1 10 '3D CCH-TOCSY' . . . 50443 1 11 '3D HCCH-COSY' . . . 50443 1 12 '3D HCCH-COSY' . . . 50443 1 13 '3D HNCO' . . . 50443 1 14 '3D HN(CA)CO' . . . 50443 1 15 '3D 1H-15N NOESY' . . . 50443 1 16 '3D 1H-13C NOESY aromatic' . . . 50443 1 17 '3D 1H-13C NOESY aromatic' . . . 50443 1 18 '2D 1H-13C HSQC' . . . 50443 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 $software_1 . . 50443 1 2 $software_2 . . 50443 1 3 $software_3 . . 50443 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 3 3 GLY HA2 H 1 4.086 0.012 . 2 . . . . . 3 G HA1 . 50443 1 2 . 1 . 1 3 3 GLY HA3 H 1 4.086 0.012 . 2 . . . . . 3 G HA2 . 50443 1 3 . 1 . 1 3 3 GLY C C 13 174.084 0.38 . 1 . . . . . 3 G C . 50443 1 4 . 1 . 1 3 3 GLY CA C 13 45.257 0.38 . 1 . . . . . 3 G CA . 50443 1 5 . 1 . 1 4 4 THR H H 1 8.212 0.012 . 1 . . . . . 4 T HN . 50443 1 6 . 1 . 1 4 4 THR HA H 1 4.340 0.012 . 1 . . . . . 4 T HA . 50443 1 7 . 1 . 1 4 4 THR HB H 1 4.163 0.012 . 1 . . . . . 4 T HB . 50443 1 8 . 1 . 1 4 4 THR HG21 H 1 1.198 0.012 . 1 . . . . . 4 T HG21 . 50443 1 9 . 1 . 1 4 4 THR HG22 H 1 1.198 0.012 . 1 . . . . . 4 T HG21 . 50443 1 10 . 1 . 1 4 4 THR HG23 H 1 1.198 0.012 . 1 . . . . . 4 T HG21 . 50443 1 11 . 1 . 1 4 4 THR C C 13 174.298 0.38 . 1 . . . . . 4 T C . 50443 1 12 . 1 . 1 4 4 THR CA C 13 61.820 0.38 . 1 . . . . . 4 T CA . 50443 1 13 . 1 . 1 4 4 THR CB C 13 69.920 0.38 . 1 . . . . . 4 T CB . 50443 1 14 . 1 . 1 4 4 THR CG2 C 13 21.674 0.38 . 1 . . . . . 4 T CG2 . 50443 1 15 . 1 . 1 4 4 THR N N 15 114.325 0.28 . 1 . . . . . 4 T N . 50443 1 16 . 1 . 1 5 5 ARG H H 1 8.432 0.012 . 1 . . . . . 5 R HN . 50443 1 17 . 1 . 1 5 5 ARG HA H 1 4.634 0.012 . 1 . . . . . 5 R HA . 50443 1 18 . 1 . 1 5 5 ARG HB2 H 1 1.747 0.012 . 2 . . . . . 5 R HB1 . 50443 1 19 . 1 . 1 5 5 ARG HB3 H 1 1.845 0.012 . 2 . . . . . 5 R HB2 . 50443 1 20 . 1 . 1 5 5 ARG HG2 H 1 1.697 0.012 . 2 . . . . . 5 R HG1 . 50443 1 21 . 1 . 1 5 5 ARG HG3 H 1 1.697 0.012 . 2 . . . . . 5 R HG2 . 50443 1 22 . 1 . 1 5 5 ARG HD2 H 1 3.212 0.012 . 2 . . . . . 5 R HD1 . 50443 1 23 . 1 . 1 5 5 ARG HD3 H 1 3.212 0.012 . 2 . . . . . 5 R HD2 . 50443 1 24 . 1 . 1 5 5 ARG C C 13 174.188 0.38 . 1 . . . . . 5 R C . 50443 1 25 . 1 . 1 5 5 ARG CA C 13 54.000 0.38 . 1 . . . . . 5 R CA . 50443 1 26 . 1 . 1 5 5 ARG CB C 13 30.160 0.38 . 1 . . . . . 5 R CB . 50443 1 27 . 1 . 1 5 5 ARG CG C 13 26.734 0.38 . 1 . . . . . 5 R CG . 50443 1 28 . 1 . 1 5 5 ARG CD C 13 43.415 0.38 . 1 . . . . . 5 R CD . 50443 1 29 . 1 . 1 5 5 ARG N N 15 125.027 0.28 . 1 . . . . . 5 R N . 50443 1 30 . 1 . 1 6 6 PRO HA H 1 4.391 0.012 . 1 . . . . . 6 P HA . 50443 1 31 . 1 . 1 6 6 PRO HB2 H 1 1.901 0.012 . 2 . . . . . 6 P HB1 . 50443 1 32 . 1 . 1 6 6 PRO HB3 H 1 2.294 0.012 . 2 . . . . . 6 P HB2 . 50443 1 33 . 1 . 1 6 6 PRO HG2 H 1 2.008 0.012 . 2 . . . . . 6 P HG1 . 50443 1 34 . 1 . 1 6 6 PRO HG3 H 1 2.008 0.012 . 2 . . . . . 6 P HG2 . 50443 1 35 . 1 . 1 6 6 PRO HD2 H 1 3.836 0.012 . 2 . . . . . 6 P HD1 . 50443 1 36 . 1 . 1 6 6 PRO HD3 H 1 3.623 0.012 . 2 . . . . . 6 P HD2 . 50443 1 37 . 1 . 1 6 6 PRO C C 13 176.632 0.38 . 1 . . . . . 6 P C . 50443 1 38 . 1 . 1 6 6 PRO CA C 13 63.150 0.38 . 1 . . . . . 6 P CA . 50443 1 39 . 1 . 1 6 6 PRO CB C 13 32.165 0.38 . 1 . . . . . 6 P CB . 50443 1 40 . 1 . 1 6 6 PRO CG C 13 27.478 0.38 . 1 . . . . . 6 P CG . 50443 1 41 . 1 . 1 6 6 PRO CD C 13 50.707 0.38 . 1 . . . . . 6 P CD . 50443 1 42 . 1 . 1 7 7 ALA H H 1 8.403 0.012 . 1 . . . . . 7 A HN . 50443 1 43 . 1 . 1 7 7 ALA HA H 1 4.251 0.012 . 1 . . . . . 7 A HA . 50443 1 44 . 1 . 1 7 7 ALA HB1 H 1 1.391 0.012 . 1 . . . . . 7 A HB1 . 50443 1 45 . 1 . 1 7 7 ALA HB2 H 1 1.391 0.012 . 1 . . . . . 7 A HB1 . 50443 1 46 . 1 . 1 7 7 ALA HB3 H 1 1.391 0.012 . 1 . . . . . 7 A HB1 . 50443 1 47 . 1 . 1 7 7 ALA C C 13 177.583 0.38 . 1 . . . . . 7 A C . 50443 1 48 . 1 . 1 7 7 ALA CA C 13 52.340 0.38 . 1 . . . . . 7 A CA . 50443 1 49 . 1 . 1 7 7 ALA CB C 13 19.180 0.38 . 1 . . . . . 7 A CB . 50443 1 50 . 1 . 1 7 7 ALA N N 15 124.540 0.28 . 1 . . . . . 7 A N . 50443 1 51 . 1 . 1 8 8 ALA H H 1 8.269 0.012 . 1 . . . . . 8 A HN . 50443 1 52 . 1 . 1 8 8 ALA HA H 1 4.277 0.012 . 1 . . . . . 8 A HA . 50443 1 53 . 1 . 1 8 8 ALA HB1 H 1 1.369 0.012 . 1 . . . . . 8 A HB1 . 50443 1 54 . 1 . 1 8 8 ALA HB2 H 1 1.369 0.012 . 1 . . . . . 8 A HB1 . 50443 1 55 . 1 . 1 8 8 ALA HB3 H 1 1.369 0.012 . 1 . . . . . 8 A HB1 . 50443 1 56 . 1 . 1 8 8 ALA C C 13 177.598 0.38 . 1 . . . . . 8 A C . 50443 1 57 . 1 . 1 8 8 ALA CA C 13 52.445 0.38 . 1 . . . . . 8 A CA . 50443 1 58 . 1 . 1 8 8 ALA CB C 13 19.200 0.38 . 1 . . . . . 8 A CB . 50443 1 59 . 1 . 1 8 8 ALA N N 15 123.505 0.28 . 1 . . . . . 8 A N . 50443 1 60 . 1 . 1 9 9 ARG H H 1 8.291 0.012 . 1 . . . . . 9 R HN . 50443 1 61 . 1 . 1 9 9 ARG HA H 1 4.321 0.012 . 1 . . . . . 9 R HA . 50443 1 62 . 1 . 1 9 9 ARG HB2 H 1 1.854 0.012 . 2 . . . . . 9 R HB1 . 50443 1 63 . 1 . 1 9 9 ARG HB3 H 1 1.755 0.012 . 2 . . . . . 9 R HB2 . 50443 1 64 . 1 . 1 9 9 ARG HG2 H 1 1.628 0.012 . 2 . . . . . 9 R HG1 . 50443 1 65 . 1 . 1 9 9 ARG HG3 H 1 1.628 0.012 . 2 . . . . . 9 R HG2 . 50443 1 66 . 1 . 1 9 9 ARG HD2 H 1 3.197 0.012 . 2 . . . . . 9 R HD1 . 50443 1 67 . 1 . 1 9 9 ARG HD3 H 1 3.197 0.012 . 2 . . . . . 9 R HD2 . 50443 1 68 . 1 . 1 9 9 ARG C C 13 176.291 0.38 . 1 . . . . . 9 R C . 50443 1 69 . 1 . 1 9 9 ARG CA C 13 56.040 0.38 . 1 . . . . . 9 R CA . 50443 1 70 . 1 . 1 9 9 ARG CB C 13 30.890 0.38 . 1 . . . . . 9 R CB . 50443 1 71 . 1 . 1 9 9 ARG CG C 13 27.237 0.38 . 1 . . . . . 9 R CG . 50443 1 72 . 1 . 1 9 9 ARG CD C 13 43.410 0.38 . 1 . . . . . 9 R CD . 50443 1 73 . 1 . 1 9 9 ARG N N 15 120.625 0.28 . 1 . . . . . 9 R N . 50443 1 74 . 1 . 1 10 10 ARG H H 1 8.457 0.012 . 1 . . . . . 10 R HN . 50443 1 75 . 1 . 1 10 10 ARG HA H 1 4.415 0.012 . 1 . . . . . 10 R HA . 50443 1 76 . 1 . 1 10 10 ARG HB2 H 1 1.776 0.012 . 2 . . . . . 10 R HB1 . 50443 1 77 . 1 . 1 10 10 ARG HB3 H 1 1.884 0.012 . 2 . . . . . 10 R HB2 . 50443 1 78 . 1 . 1 10 10 ARG HG2 H 1 1.649 0.012 . 2 . . . . . 10 R HG1 . 50443 1 79 . 1 . 1 10 10 ARG HG3 H 1 1.649 0.012 . 2 . . . . . 10 R HG2 . 50443 1 80 . 1 . 1 10 10 ARG HD2 H 1 3.175 0.012 . 2 . . . . . 10 R HD2 . 50443 1 81 . 1 . 1 10 10 ARG C C 13 176.405 0.38 . 1 . . . . . 10 R C . 50443 1 82 . 1 . 1 10 10 ARG CA C 13 56.170 0.38 . 1 . . . . . 10 R CA . 50443 1 83 . 1 . 1 10 10 ARG CB C 13 30.834 0.38 . 1 . . . . . 10 R CB . 50443 1 84 . 1 . 1 10 10 ARG CG C 13 27.231 0.38 . 1 . . . . . 10 R CG . 50443 1 85 . 1 . 1 10 10 ARG CD C 13 43.417 0.38 . 1 . . . . . 10 R CD . 50443 1 86 . 1 . 1 10 10 ARG N N 15 122.895 0.28 . 1 . . . . . 10 R N . 50443 1 87 . 1 . 1 11 11 THR H H 1 8.227 0.012 . 1 . . . . . 11 T HN . 50443 1 88 . 1 . 1 11 11 THR HA H 1 4.345 0.012 . 1 . . . . . 11 T HA . 50443 1 89 . 1 . 1 11 11 THR HB H 1 4.205 0.012 . 1 . . . . . 11 T HB . 50443 1 90 . 1 . 1 11 11 THR HG21 H 1 1.182 0.012 . 1 . . . . . 11 T HG21 . 50443 1 91 . 1 . 1 11 11 THR HG22 H 1 1.182 0.012 . 1 . . . . . 11 T HG21 . 50443 1 92 . 1 . 1 11 11 THR HG23 H 1 1.182 0.012 . 1 . . . . . 11 T HG21 . 50443 1 93 . 1 . 1 11 11 THR C C 13 174.065 0.38 . 1 . . . . . 11 T C . 50443 1 94 . 1 . 1 11 11 THR CA C 13 61.730 0.38 . 1 . . . . . 11 T CA . 50443 1 95 . 1 . 1 11 11 THR CB C 13 69.820 0.38 . 1 . . . . . 11 T CB . 50443 1 96 . 1 . 1 11 11 THR CG2 C 13 21.544 0.38 . 1 . . . . . 11 T CG2 . 50443 1 97 . 1 . 1 11 11 THR N N 15 115.278 0.28 . 1 . . . . . 11 T N . 50443 1 98 . 1 . 1 12 12 ASN H H 1 8.508 0.012 . 1 . . . . . 12 N HN . 50443 1 99 . 1 . 1 12 12 ASN HA H 1 4.720 0.012 . 1 . . . . . 12 N HA . 50443 1 100 . 1 . 1 12 12 ASN HB2 H 1 2.846 0.012 . 2 . . . . . 12 N HB1 . 50443 1 101 . 1 . 1 12 12 ASN HB3 H 1 2.775 0.012 . 2 . . . . . 12 N HB2 . 50443 1 102 . 1 . 1 12 12 ASN HD21 H 1 7.608 0.012 . 2 . . . . . 12 N HD21 . 50443 1 103 . 1 . 1 12 12 ASN HD22 H 1 6.897 0.012 . 2 . . . . . 12 N HD22 . 50443 1 104 . 1 . 1 12 12 ASN C C 13 175.164 0.38 . 1 . . . . . 12 N C . 50443 1 105 . 1 . 1 12 12 ASN CA C 13 53.310 0.38 . 1 . . . . . 12 N CA . 50443 1 106 . 1 . 1 12 12 ASN CB C 13 38.600 0.38 . 1 . . . . . 12 N CB . 50443 1 107 . 1 . 1 12 12 ASN N N 15 120.971 0.28 . 1 . . . . . 12 N N . 50443 1 108 . 1 . 1 12 12 ASN ND2 N 15 112.834 0.28 . 1 . . . . . 12 N ND2 . 50443 1 109 . 1 . 1 13 13 LEU H H 1 8.288 0.012 . 1 . . . . . 13 L HN . 50443 1 110 . 1 . 1 13 13 LEU HA H 1 4.384 0.012 . 1 . . . . . 13 L HA . 50443 1 111 . 1 . 1 13 13 LEU HB2 H 1 1.607 0.012 . 2 . . . . . 13 L HB1 . 50443 1 112 . 1 . 1 13 13 LEU HB3 H 1 1.668 0.012 . 2 . . . . . 13 L HB2 . 50443 1 113 . 1 . 1 13 13 LEU HG H 1 1.623 0.012 . 1 . . . . . 13 L HG . 50443 1 114 . 1 . 1 13 13 LEU HD11 H 1 0.885 0.012 . 2 . . . . . 13 L HD11 . 50443 1 115 . 1 . 1 13 13 LEU HD12 H 1 0.885 0.012 . 2 . . . . . 13 L HD11 . 50443 1 116 . 1 . 1 13 13 LEU HD13 H 1 0.885 0.012 . 2 . . . . . 13 L HD11 . 50443 1 117 . 1 . 1 13 13 LEU HD21 H 1 0.850 0.012 . 2 . . . . . 13 L HD21 . 50443 1 118 . 1 . 1 13 13 LEU HD22 H 1 0.850 0.012 . 2 . . . . . 13 L HD21 . 50443 1 119 . 1 . 1 13 13 LEU HD23 H 1 0.850 0.012 . 2 . . . . . 13 L HD21 . 50443 1 120 . 1 . 1 13 13 LEU C C 13 177.662 0.38 . 1 . . . . . 13 L C . 50443 1 121 . 1 . 1 13 13 LEU CA C 13 55.535 0.38 . 1 . . . . . 13 L CA . 50443 1 122 . 1 . 1 13 13 LEU CB C 13 42.300 0.38 . 1 . . . . . 13 L CB . 50443 1 123 . 1 . 1 13 13 LEU CG C 13 26.937 0.38 . 1 . . . . . 13 L CG . 50443 1 124 . 1 . 1 13 13 LEU CD1 C 13 24.950 0.38 . 1 . . . . . 13 L CD1 . 50443 1 125 . 1 . 1 13 13 LEU CD2 C 13 23.476 0.38 . 1 . . . . . 13 L CD2 . 50443 1 126 . 1 . 1 13 13 LEU N N 15 122.690 0.28 . 1 . . . . . 13 L N . 50443 1 127 . 1 . 1 14 14 THR H H 1 8.106 0.012 . 1 . . . . . 14 T HN . 50443 1 128 . 1 . 1 14 14 THR HA H 1 4.321 0.012 . 1 . . . . . 14 T HA . 50443 1 129 . 1 . 1 14 14 THR HB H 1 4.256 0.012 . 1 . . . . . 14 T HB . 50443 1 130 . 1 . 1 14 14 THR HG21 H 1 1.204 0.012 . 1 . . . . . 14 T HG21 . 50443 1 131 . 1 . 1 14 14 THR HG22 H 1 1.204 0.012 . 1 . . . . . 14 T HG21 . 50443 1 132 . 1 . 1 14 14 THR HG23 H 1 1.204 0.012 . 1 . . . . . 14 T HG21 . 50443 1 133 . 1 . 1 14 14 THR C C 13 174.512 0.38 . 1 . . . . . 14 T C . 50443 1 134 . 1 . 1 14 14 THR CA C 13 61.980 0.38 . 1 . . . . . 14 T CA . 50443 1 135 . 1 . 1 14 14 THR CB C 13 69.800 0.38 . 1 . . . . . 14 T CB . 50443 1 136 . 1 . 1 14 14 THR CG2 C 13 21.679 0.38 . 1 . . . . . 14 T CG2 . 50443 1 137 . 1 . 1 14 14 THR N N 15 114.363 0.28 . 1 . . . . . 14 T N . 50443 1 138 . 1 . 1 15 15 ALA H H 1 8.231 0.012 . 1 . . . . . 15 A HN . 50443 1 139 . 1 . 1 15 15 ALA HA H 1 4.286 0.012 . 1 . . . . . 15 A HA . 50443 1 140 . 1 . 1 15 15 ALA HB1 H 1 1.392 0.012 . 1 . . . . . 15 A HB1 . 50443 1 141 . 1 . 1 15 15 ALA HB2 H 1 1.392 0.012 . 1 . . . . . 15 A HB1 . 50443 1 142 . 1 . 1 15 15 ALA HB3 H 1 1.392 0.012 . 1 . . . . . 15 A HB1 . 50443 1 143 . 1 . 1 15 15 ALA C C 13 177.667 0.38 . 1 . . . . . 15 A C . 50443 1 144 . 1 . 1 15 15 ALA CA C 13 52.760 0.38 . 1 . . . . . 15 A CA . 50443 1 145 . 1 . 1 15 15 ALA CB C 13 19.050 0.38 . 1 . . . . . 15 A CB . 50443 1 146 . 1 . 1 15 15 ALA N N 15 126.109 0.28 . 1 . . . . . 15 A N . 50443 1 147 . 1 . 1 16 16 ALA H H 1 8.210 0.012 . 1 . . . . . 16 A HN . 50443 1 148 . 1 . 1 16 16 ALA HA H 1 4.252 0.012 . 1 . . . . . 16 A HA . 50443 1 149 . 1 . 1 16 16 ALA HB1 H 1 1.383 0.012 . 1 . . . . . 16 A HB1 . 50443 1 150 . 1 . 1 16 16 ALA HB2 H 1 1.383 0.012 . 1 . . . . . 16 A HB1 . 50443 1 151 . 1 . 1 16 16 ALA HB3 H 1 1.383 0.012 . 1 . . . . . 16 A HB1 . 50443 1 152 . 1 . 1 16 16 ALA C C 13 177.868 0.38 . 1 . . . . . 16 A C . 50443 1 153 . 1 . 1 16 16 ALA CA C 13 52.750 0.38 . 1 . . . . . 16 A CA . 50443 1 154 . 1 . 1 16 16 ALA CB C 13 19.030 0.38 . 1 . . . . . 16 A CB . 50443 1 155 . 1 . 1 16 16 ALA N N 15 122.859 0.28 . 1 . . . . . 16 A N . 50443 1 156 . 1 . 1 17 17 GLN H H 1 8.242 0.012 . 1 . . . . . 17 Q HN . 50443 1 157 . 1 . 1 17 17 GLN HA H 1 4.289 0.012 . 1 . . . . . 17 Q HA . 50443 1 158 . 1 . 1 17 17 GLN HB2 H 1 2.094 0.012 . 2 . . . . . 17 Q HB1 . 50443 1 159 . 1 . 1 17 17 GLN HB3 H 1 1.992 0.012 . 2 . . . . . 17 Q HB2 . 50443 1 160 . 1 . 1 17 17 GLN HG2 H 1 2.354 0.012 . 2 . . . . . 17 Q HG1 . 50443 1 161 . 1 . 1 17 17 GLN HG3 H 1 2.354 0.012 . 2 . . . . . 17 Q HG2 . 50443 1 162 . 1 . 1 17 17 GLN HE21 H 1 7.524 0.012 . 2 . . . . . 17 Q HE21 . 50443 1 163 . 1 . 1 17 17 GLN HE22 H 1 6.865 0.012 . 2 . . . . . 17 Q HE22 . 50443 1 164 . 1 . 1 17 17 GLN C C 13 175.744 0.38 . 1 . . . . . 17 Q C . 50443 1 165 . 1 . 1 17 17 GLN CA C 13 55.977 0.38 . 1 . . . . . 17 Q CA . 50443 1 166 . 1 . 1 17 17 GLN CB C 13 29.513 0.38 . 1 . . . . . 17 Q CB . 50443 1 167 . 1 . 1 17 17 GLN CG C 13 33.883 0.38 . 1 . . . . . 17 Q CG . 50443 1 168 . 1 . 1 17 17 GLN N N 15 118.638 0.28 . 1 . . . . . 17 Q N . 50443 1 169 . 1 . 1 17 17 GLN NE2 N 15 112.390 0.28 . 1 . . . . . 17 Q NE2 . 50443 1 170 . 1 . 1 18 18 ASN H H 1 8.378 0.012 . 1 . . . . . 18 N HN . 50443 1 171 . 1 . 1 18 18 ASN HA H 1 4.703 0.012 . 1 . . . . . 18 N HA . 50443 1 172 . 1 . 1 18 18 ASN HB2 H 1 2.729 0.012 . 2 . . . . . 18 N HB1 . 50443 1 173 . 1 . 1 18 18 ASN HB3 H 1 2.799 0.012 . 2 . . . . . 18 N HB2 . 50443 1 174 . 1 . 1 18 18 ASN HD21 H 1 7.577 0.012 . 2 . . . . . 18 N HD21 . 50443 1 175 . 1 . 1 18 18 ASN HD22 H 1 6.896 0.012 . 2 . . . . . 18 N HD22 . 50443 1 176 . 1 . 1 18 18 ASN C C 13 174.889 0.38 . 1 . . . . . 18 N C . 50443 1 177 . 1 . 1 18 18 ASN CA C 13 53.400 0.38 . 1 . . . . . 18 N CA . 50443 1 178 . 1 . 1 18 18 ASN CB C 13 38.820 0.38 . 1 . . . . . 18 N CB . 50443 1 179 . 1 . 1 18 18 ASN N N 15 119.530 0.28 . 1 . . . . . 18 N N . 50443 1 180 . 1 . 1 18 18 ASN ND2 N 15 112.819 0.28 . 1 . . . . . 18 N ND2 . 50443 1 181 . 1 . 1 19 19 VAL H H 1 7.990 0.012 . 1 . . . . . 19 V HN . 50443 1 182 . 1 . 1 19 19 VAL HA H 1 4.116 0.012 . 1 . . . . . 19 V HA . 50443 1 183 . 1 . 1 19 19 VAL HB H 1 2.057 0.012 . 1 . . . . . 19 V HB . 50443 1 184 . 1 . 1 19 19 VAL HG11 H 1 0.901 0.012 . 2 . . . . . 19 V HG11 . 50443 1 185 . 1 . 1 19 19 VAL HG12 H 1 0.901 0.012 . 2 . . . . . 19 V HG11 . 50443 1 186 . 1 . 1 19 19 VAL HG13 H 1 0.901 0.012 . 2 . . . . . 19 V HG11 . 50443 1 187 . 1 . 1 19 19 VAL HG21 H 1 0.901 0.012 . 2 . . . . . 19 V HG21 . 50443 1 188 . 1 . 1 19 19 VAL HG22 H 1 0.901 0.012 . 2 . . . . . 19 V HG21 . 50443 1 189 . 1 . 1 19 19 VAL HG23 H 1 0.901 0.012 . 2 . . . . . 19 V HG21 . 50443 1 190 . 1 . 1 19 19 VAL C C 13 175.932 0.38 . 1 . . . . . 19 V C . 50443 1 191 . 1 . 1 19 19 VAL CA C 13 62.450 0.38 . 1 . . . . . 19 V CA . 50443 1 192 . 1 . 1 19 19 VAL CB C 13 32.810 0.38 . 1 . . . . . 19 V CB . 50443 1 193 . 1 . 1 19 19 VAL CG1 C 13 21.003 0.38 . 1 . . . . . 19 V CG1 . 50443 1 194 . 1 . 1 19 19 VAL CG2 C 13 21.003 0.38 . 1 . . . . . 19 V CG2 . 50443 1 195 . 1 . 1 19 19 VAL N N 15 120.424 0.28 . 1 . . . . . 19 V N . 50443 1 196 . 1 . 1 20 20 VAL H H 1 8.241 0.012 . 1 . . . . . 20 V HN . 50443 1 197 . 1 . 1 20 20 VAL HA H 1 4.076 0.012 . 1 . . . . . 20 V HA . 50443 1 198 . 1 . 1 20 20 VAL HB H 1 2.025 0.012 . 1 . . . . . 20 V HB . 50443 1 199 . 1 . 1 20 20 VAL HG11 H 1 0.923 0.012 . 2 . . . . . 20 V HG11 . 50443 1 200 . 1 . 1 20 20 VAL HG12 H 1 0.923 0.012 . 2 . . . . . 20 V HG11 . 50443 1 201 . 1 . 1 20 20 VAL HG13 H 1 0.923 0.012 . 2 . . . . . 20 V HG11 . 50443 1 202 . 1 . 1 20 20 VAL HG21 H 1 0.923 0.012 . 2 . . . . . 20 V HG21 . 50443 1 203 . 1 . 1 20 20 VAL HG22 H 1 0.923 0.012 . 2 . . . . . 20 V HG21 . 50443 1 204 . 1 . 1 20 20 VAL HG23 H 1 0.923 0.012 . 2 . . . . . 20 V HG21 . 50443 1 205 . 1 . 1 20 20 VAL C C 13 175.949 0.38 . 1 . . . . . 20 V C . 50443 1 206 . 1 . 1 20 20 VAL CA C 13 62.450 0.38 . 1 . . . . . 20 V CA . 50443 1 207 . 1 . 1 20 20 VAL CB C 13 32.670 0.38 . 1 . . . . . 20 V CB . 50443 1 208 . 1 . 1 20 20 VAL CG1 C 13 21.135 0.38 . 1 . . . . . 20 V CG1 . 50443 1 209 . 1 . 1 20 20 VAL CG2 C 13 21.135 0.38 . 1 . . . . . 20 V CG2 . 50443 1 210 . 1 . 1 20 20 VAL N N 15 124.700 0.28 . 1 . . . . . 20 V N . 50443 1 211 . 1 . 1 21 21 ARG H H 1 8.435 0.012 . 1 . . . . . 21 R HN . 50443 1 212 . 1 . 1 21 21 ARG HA H 1 4.398 0.012 . 1 . . . . . 21 R HA . 50443 1 213 . 1 . 1 21 21 ARG HB2 H 1 1.837 0.012 . 2 . . . . . 21 R HB1 . 50443 1 214 . 1 . 1 21 21 ARG HB3 H 1 1.744 0.012 . 2 . . . . . 21 R HB2 . 50443 1 215 . 1 . 1 21 21 ARG HG2 H 1 1.618 0.012 . 2 . . . . . 21 R HG1 . 50443 1 216 . 1 . 1 21 21 ARG HG3 H 1 1.618 0.012 . 2 . . . . . 21 R HG2 . 50443 1 217 . 1 . 1 21 21 ARG HD2 H 1 3.173 0.012 . 2 . . . . . 21 R HD1 . 50443 1 218 . 1 . 1 21 21 ARG HD3 H 1 3.173 0.012 . 2 . . . . . 21 R HD2 . 50443 1 219 . 1 . 1 21 21 ARG C C 13 176.173 0.38 . 1 . . . . . 21 R C . 50443 1 220 . 1 . 1 21 21 ARG CA C 13 55.820 0.38 . 1 . . . . . 21 R CA . 50443 1 221 . 1 . 1 21 21 ARG CB C 13 31.110 0.38 . 1 . . . . . 21 R CB . 50443 1 222 . 1 . 1 21 21 ARG CG C 13 27.240 0.38 . 1 . . . . . 21 R CG . 50443 1 223 . 1 . 1 21 21 ARG CD C 13 43.433 0.38 . 1 . . . . . 21 R CD . 50443 1 224 . 1 . 1 21 21 ARG N N 15 125.599 0.28 . 1 . . . . . 21 R N . 50443 1 225 . 1 . 1 22 22 SER H H 1 8.419 0.012 . 1 . . . . . 22 S HN . 50443 1 226 . 1 . 1 22 22 SER HA H 1 4.483 0.012 . 1 . . . . . 22 S HA . 50443 1 227 . 1 . 1 22 22 SER HB2 H 1 3.856 0.012 . 2 . . . . . 22 S HB1 . 50443 1 228 . 1 . 1 22 22 SER HB3 H 1 3.890 0.012 . 2 . . . . . 22 S HB2 . 50443 1 229 . 1 . 1 22 22 SER C C 13 174.783 0.38 . 1 . . . . . 22 S C . 50443 1 230 . 1 . 1 22 22 SER CA C 13 58.250 0.38 . 1 . . . . . 22 S CA . 50443 1 231 . 1 . 1 22 22 SER CB C 13 63.790 0.38 . 1 . . . . . 22 S CB . 50443 1 232 . 1 . 1 22 22 SER N N 15 118.209 0.28 . 1 . . . . . 22 S N . 50443 1 233 . 1 . 1 23 23 VAL H H 1 8.241 0.012 . 1 . . . . . 23 V HN . 50443 1 234 . 1 . 1 23 23 VAL HA H 1 4.137 0.012 . 1 . . . . . 23 V HA . 50443 1 235 . 1 . 1 23 23 VAL HB H 1 2.109 0.012 . 1 . . . . . 23 V HB . 50443 1 236 . 1 . 1 23 23 VAL HG11 H 1 0.924 0.012 . 2 . . . . . 23 V HG11 . 50443 1 237 . 1 . 1 23 23 VAL HG12 H 1 0.924 0.012 . 2 . . . . . 23 V HG11 . 50443 1 238 . 1 . 1 23 23 VAL HG13 H 1 0.924 0.012 . 2 . . . . . 23 V HG11 . 50443 1 239 . 1 . 1 23 23 VAL HG21 H 1 0.924 0.012 . 2 . . . . . 23 V HG21 . 50443 1 240 . 1 . 1 23 23 VAL HG22 H 1 0.924 0.012 . 2 . . . . . 23 V HG21 . 50443 1 241 . 1 . 1 23 23 VAL HG23 H 1 0.924 0.012 . 2 . . . . . 23 V HG21 . 50443 1 242 . 1 . 1 23 23 VAL C C 13 176.021 0.38 . 1 . . . . . 23 V C . 50443 1 243 . 1 . 1 23 23 VAL CA C 13 62.611 0.38 . 1 . . . . . 23 V CA . 50443 1 244 . 1 . 1 23 23 VAL CB C 13 32.660 0.38 . 1 . . . . . 23 V CB . 50443 1 245 . 1 . 1 23 23 VAL CG1 C 13 21.150 0.38 . 1 . . . . . 23 V CG1 . 50443 1 246 . 1 . 1 23 23 VAL CG2 C 13 20.359 0.38 . 1 . . . . . 23 V CG2 . 50443 1 247 . 1 . 1 23 23 VAL N N 15 121.370 0.28 . 1 . . . . . 23 V N . 50443 1 248 . 1 . 1 24 24 ASP H H 1 8.311 0.012 . 1 . . . . . 24 D HN . 50443 1 249 . 1 . 1 24 24 ASP HA H 1 4.581 0.012 . 1 . . . . . 24 D HA . 50443 1 250 . 1 . 1 24 24 ASP HB2 H 1 2.624 0.012 . 2 . . . . . 24 D HB1 . 50443 1 251 . 1 . 1 24 24 ASP HB3 H 1 2.717 0.012 . 2 . . . . . 24 D HB2 . 50443 1 252 . 1 . 1 24 24 ASP C C 13 176.349 0.38 . 1 . . . . . 24 D C . 50443 1 253 . 1 . 1 24 24 ASP CA C 13 54.700 0.38 . 1 . . . . . 24 D CA . 50443 1 254 . 1 . 1 24 24 ASP CB C 13 41.220 0.38 . 1 . . . . . 24 D CB . 50443 1 255 . 1 . 1 24 24 ASP N N 15 123.184 0.28 . 1 . . . . . 24 D N . 50443 1 256 . 1 . 1 25 25 ALA H H 1 8.167 0.012 . 1 . . . . . 25 A HN . 50443 1 257 . 1 . 1 25 25 ALA HA H 1 4.206 0.012 . 1 . . . . . 25 A HA . 50443 1 258 . 1 . 1 25 25 ALA HB1 H 1 1.415 0.012 . 1 . . . . . 25 A HB1 . 50443 1 259 . 1 . 1 25 25 ALA HB2 H 1 1.415 0.012 . 1 . . . . . 25 A HB1 . 50443 1 260 . 1 . 1 25 25 ALA HB3 H 1 1.415 0.012 . 1 . . . . . 25 A HB1 . 50443 1 261 . 1 . 1 25 25 ALA C C 13 178.285 0.38 . 1 . . . . . 25 A C . 50443 1 262 . 1 . 1 25 25 ALA CA C 13 53.360 0.38 . 1 . . . . . 25 A CA . 50443 1 263 . 1 . 1 25 25 ALA CB C 13 19.110 0.38 . 1 . . . . . 25 A CB . 50443 1 264 . 1 . 1 25 25 ALA N N 15 123.912 0.28 . 1 . . . . . 25 A N . 50443 1 265 . 1 . 1 26 26 GLU H H 1 8.314 0.012 . 1 . . . . . 26 E HN . 50443 1 266 . 1 . 1 26 26 GLU HA H 1 4.180 0.012 . 1 . . . . . 26 E HA . 50443 1 267 . 1 . 1 26 26 GLU HB2 H 1 2.052 0.012 . 2 . . . . . 26 E HB1 . 50443 1 268 . 1 . 1 26 26 GLU HB3 H 1 1.994 0.012 . 2 . . . . . 26 E HB2 . 50443 1 269 . 1 . 1 26 26 GLU HG2 H 1 2.242 0.012 . 2 . . . . . 26 E HG1 . 50443 1 270 . 1 . 1 26 26 GLU HG3 H 1 2.302 0.012 . 2 . . . . . 26 E HG2 . 50443 1 271 . 1 . 1 26 26 GLU C C 13 177.165 0.38 . 1 . . . . . 26 E C . 50443 1 272 . 1 . 1 26 26 GLU CA C 13 57.300 0.38 . 1 . . . . . 26 E CA . 50443 1 273 . 1 . 1 26 26 GLU CB C 13 30.155 0.38 . 1 . . . . . 26 E CB . 50443 1 274 . 1 . 1 26 26 GLU CG C 13 36.533 0.38 . 1 . . . . . 26 E CG . 50443 1 275 . 1 . 1 26 26 GLU N N 15 119.040 0.28 . 1 . . . . . 26 E N . 50443 1 276 . 1 . 1 27 27 GLU H H 1 8.313 0.012 . 1 . . . . . 27 E HN . 50443 1 277 . 1 . 1 27 27 GLU HA H 1 4.203 0.012 . 1 . . . . . 27 E HA . 50443 1 278 . 1 . 1 27 27 GLU HB2 H 1 2.003 0.012 . 2 . . . . . 27 E HB1 . 50443 1 279 . 1 . 1 27 27 GLU HB3 H 1 2.003 0.012 . 2 . . . . . 27 E HB2 . 50443 1 280 . 1 . 1 27 27 GLU HG2 H 1 2.213 0.012 . 2 . . . . . 27 E HG1 . 50443 1 281 . 1 . 1 27 27 GLU HG3 H 1 2.301 0.012 . 2 . . . . . 27 E HG2 . 50443 1 282 . 1 . 1 27 27 GLU C C 13 176.857 0.38 . 1 . . . . . 27 E C . 50443 1 283 . 1 . 1 27 27 GLU CA C 13 57.290 0.38 . 1 . . . . . 27 E CA . 50443 1 284 . 1 . 1 27 27 GLU CB C 13 29.970 0.38 . 1 . . . . . 27 E CB . 50443 1 285 . 1 . 1 27 27 GLU CG C 13 36.495 0.38 . 1 . . . . . 27 E CG . 50443 1 286 . 1 . 1 27 27 GLU N N 15 121.442 0.28 . 1 . . . . . 27 E N . 50443 1 287 . 1 . 1 28 28 ARG H H 1 8.181 0.012 . 1 . . . . . 28 R HN . 50443 1 288 . 1 . 1 28 28 ARG HA H 1 4.205 0.012 . 1 . . . . . 28 R HA . 50443 1 289 . 1 . 1 28 28 ARG HB2 H 1 1.767 0.012 . 2 . . . . . 28 R HB1 . 50443 1 290 . 1 . 1 28 28 ARG HB3 H 1 1.791 0.012 . 2 . . . . . 28 R HB2 . 50443 1 291 . 1 . 1 28 28 ARG HG2 H 1 1.526 0.012 . 2 . . . . . 28 R HG1 . 50443 1 292 . 1 . 1 28 28 ARG HG3 H 1 1.601 0.012 . 2 . . . . . 28 R HG2 . 50443 1 293 . 1 . 1 28 28 ARG HD2 H 1 3.128 0.012 . 2 . . . . . 28 R HD1 . 50443 1 294 . 1 . 1 28 28 ARG HD3 H 1 3.128 0.012 . 2 . . . . . 28 R HD2 . 50443 1 295 . 1 . 1 28 28 ARG C C 13 176.666 0.38 . 1 . . . . . 28 R C . 50443 1 296 . 1 . 1 28 28 ARG CA C 13 56.931 0.38 . 1 . . . . . 28 R CA . 50443 1 297 . 1 . 1 28 28 ARG CB C 13 30.490 0.38 . 1 . . . . . 28 R CB . 50443 1 298 . 1 . 1 28 28 ARG CG C 13 27.229 0.38 . 1 . . . . . 28 R CG . 50443 1 299 . 1 . 1 28 28 ARG CD C 13 43.419 0.38 . 1 . . . . . 28 R CD . 50443 1 300 . 1 . 1 28 28 ARG N N 15 121.286 0.28 . 1 . . . . . 28 R N . 50443 1 301 . 1 . 1 29 29 ILE H H 1 7.998 0.012 . 1 . . . . . 29 I HN . 50443 1 302 . 1 . 1 29 29 ILE HA H 1 4.028 0.012 . 1 . . . . . 29 I HA . 50443 1 303 . 1 . 1 29 29 ILE HB H 1 1.791 0.012 . 1 . . . . . 29 I HB . 50443 1 304 . 1 . 1 29 29 ILE HG12 H 1 1.462 0.012 . 1 . . . . . 29 I HG11 . 50443 1 305 . 1 . 1 29 29 ILE HG13 H 1 1.136 0.012 . 1 . . . . . 29 I HG12 . 50443 1 306 . 1 . 1 29 29 ILE HG21 H 1 0.769 0.012 . 1 . . . . . 29 I HG21 . 50443 1 307 . 1 . 1 29 29 ILE HG22 H 1 0.769 0.012 . 1 . . . . . 29 I HG21 . 50443 1 308 . 1 . 1 29 29 ILE HG23 H 1 0.769 0.012 . 1 . . . . . 29 I HG21 . 50443 1 309 . 1 . 1 29 29 ILE HD11 H 1 0.810 0.012 . 1 . . . . . 29 I HD11 . 50443 1 310 . 1 . 1 29 29 ILE HD12 H 1 0.810 0.012 . 1 . . . . . 29 I HD11 . 50443 1 311 . 1 . 1 29 29 ILE HD13 H 1 0.810 0.012 . 1 . . . . . 29 I HD11 . 50443 1 312 . 1 . 1 29 29 ILE C C 13 176.439 0.38 . 1 . . . . . 29 I C . 50443 1 313 . 1 . 1 29 29 ILE CA C 13 61.750 0.38 . 1 . . . . . 29 I CA . 50443 1 314 . 1 . 1 29 29 ILE CB C 13 38.450 0.38 . 1 . . . . . 29 I CB . 50443 1 315 . 1 . 1 29 29 ILE CG1 C 13 27.760 0.38 . 1 . . . . . 29 I CG1 . 50443 1 316 . 1 . 1 29 29 ILE CG2 C 13 17.428 0.38 . 1 . . . . . 29 I CG2 . 50443 1 317 . 1 . 1 29 29 ILE CD1 C 13 12.916 0.38 . 1 . . . . . 29 I CD1 . 50443 1 318 . 1 . 1 29 29 ILE N N 15 121.005 0.28 . 1 . . . . . 29 I N . 50443 1 319 . 1 . 1 30 30 ALA H H 1 8.174 0.012 . 1 . . . . . 30 A HN . 50443 1 320 . 1 . 1 30 30 ALA HA H 1 4.260 0.012 . 1 . . . . . 30 A HA . 50443 1 321 . 1 . 1 30 30 ALA HB1 H 1 1.349 0.012 . 1 . . . . . 30 A HB1 . 50443 1 322 . 1 . 1 30 30 ALA HB2 H 1 1.349 0.012 . 1 . . . . . 30 A HB1 . 50443 1 323 . 1 . 1 30 30 ALA HB3 H 1 1.349 0.012 . 1 . . . . . 30 A HB1 . 50443 1 324 . 1 . 1 30 30 ALA C C 13 177.813 0.38 . 1 . . . . . 30 A C . 50443 1 325 . 1 . 1 30 30 ALA CA C 13 53.010 0.38 . 1 . . . . . 30 A CA . 50443 1 326 . 1 . 1 30 30 ALA CB C 13 18.960 0.38 . 1 . . . . . 30 A CB . 50443 1 327 . 1 . 1 30 30 ALA N N 15 126.683 0.28 . 1 . . . . . 30 A N . 50443 1 328 . 1 . 1 31 31 TRP H H 1 8.031 0.012 . 1 . . . . . 31 W HN . 50443 1 329 . 1 . 1 31 31 TRP HA H 1 4.585 0.012 . 1 . . . . . 31 W HA . 50443 1 330 . 1 . 1 31 31 TRP HB2 H 1 3.284 0.012 . 2 . . . . . 31 W HB1 . 50443 1 331 . 1 . 1 31 31 TRP HB3 H 1 3.284 0.012 . 2 . . . . . 31 W HB2 . 50443 1 332 . 1 . 1 31 31 TRP HD1 H 1 7.225 0.012 . 1 . . . . . 31 W HD1 . 50443 1 333 . 1 . 1 31 31 TRP HE1 H 1 10.139 0.012 . 1 . . . . . 31 W HE1 . 50443 1 334 . 1 . 1 31 31 TRP HE3 H 1 7.092 0.012 . 1 . . . . . 31 W HE3 . 50443 1 335 . 1 . 1 31 31 TRP HZ3 H 1 7.559 0.012 . 1 . . . . . 31 W HZ3 . 50443 1 336 . 1 . 1 31 31 TRP HH2 H 1 7.093 0.012 . 1 . . . . . 31 W HH2 . 50443 1 337 . 1 . 1 31 31 TRP C C 13 176.639 0.38 . 1 . . . . . 31 W C . 50443 1 338 . 1 . 1 31 31 TRP CA C 13 58.110 0.38 . 1 . . . . . 31 W CA . 50443 1 339 . 1 . 1 31 31 TRP CB C 13 29.518 0.38 . 1 . . . . . 31 W CB . 50443 1 340 . 1 . 1 31 31 TRP CD1 C 13 127.092 0.38 . 1 . . . . . 31 W CD1 . 50443 1 341 . 1 . 1 31 31 TRP CE3 C 13 120.339 0.38 . 1 . . . . . 31 W CE3 . 50443 1 342 . 1 . 1 31 31 TRP CZ3 C 13 120.761 0.38 . 1 . . . . . 31 W CZ3 . 50443 1 343 . 1 . 1 31 31 TRP CH2 C 13 122.027 0.38 . 1 . . . . . 31 W CH2 . 50443 1 344 . 1 . 1 31 31 TRP N N 15 120.174 0.28 . 1 . . . . . 31 W N . 50443 1 345 . 1 . 1 31 31 TRP NE1 N 15 129.394 0.28 . 1 . . . . . 31 W NE1 . 50443 1 346 . 1 . 1 32 32 VAL H H 1 7.855 0.012 . 1 . . . . . 32 V HN . 50443 1 347 . 1 . 1 32 32 VAL HA H 1 3.944 0.012 . 1 . . . . . 32 V HA . 50443 1 348 . 1 . 1 32 32 VAL HB H 1 1.994 0.012 . 1 . . . . . 32 V HB . 50443 1 349 . 1 . 1 32 32 VAL HG11 H 1 0.867 0.012 . 2 . . . . . 32 V HG11 . 50443 1 350 . 1 . 1 32 32 VAL HG12 H 1 0.867 0.012 . 2 . . . . . 32 V HG11 . 50443 1 351 . 1 . 1 32 32 VAL HG13 H 1 0.867 0.012 . 2 . . . . . 32 V HG11 . 50443 1 352 . 1 . 1 32 32 VAL HG21 H 1 0.867 0.012 . 2 . . . . . 32 V HG21 . 50443 1 353 . 1 . 1 32 32 VAL HG22 H 1 0.867 0.012 . 2 . . . . . 32 V HG21 . 50443 1 354 . 1 . 1 32 32 VAL HG23 H 1 0.867 0.012 . 2 . . . . . 32 V HG21 . 50443 1 355 . 1 . 1 32 32 VAL C C 13 176.093 0.38 . 1 . . . . . 32 V C . 50443 1 356 . 1 . 1 32 32 VAL CA C 13 62.900 0.38 . 1 . . . . . 32 V CA . 50443 1 357 . 1 . 1 32 32 VAL CB C 13 32.800 0.38 . 1 . . . . . 32 V CB . 50443 1 358 . 1 . 1 32 32 VAL CG1 C 13 21.025 0.38 . 1 . . . . . 32 V CG1 . 50443 1 359 . 1 . 1 32 32 VAL CG2 C 13 21.025 0.38 . 1 . . . . . 32 V CG2 . 50443 1 360 . 1 . 1 32 32 VAL N N 15 120.987 0.28 . 1 . . . . . 32 V N . 50443 1 361 . 1 . 1 33 33 SER H H 1 8.125 0.012 . 1 . . . . . 33 S HN . 50443 1 362 . 1 . 1 33 33 SER HA H 1 4.292 0.012 . 1 . . . . . 33 S HA . 50443 1 363 . 1 . 1 33 33 SER HB2 H 1 3.828 0.012 . 2 . . . . . 33 S HB1 . 50443 1 364 . 1 . 1 33 33 SER HB3 H 1 3.899 0.012 . 2 . . . . . 33 S HB2 . 50443 1 365 . 1 . 1 33 33 SER C C 13 174.996 0.38 . 1 . . . . . 33 S C . 50443 1 366 . 1 . 1 33 33 SER CA C 13 58.850 0.38 . 1 . . . . . 33 S CA . 50443 1 367 . 1 . 1 33 33 SER CB C 13 63.640 0.38 . 1 . . . . . 33 S CB . 50443 1 368 . 1 . 1 33 33 SER N N 15 117.772 0.28 . 1 . . . . . 33 S N . 50443 1 369 . 1 . 1 34 34 LYS H H 1 8.170 0.012 . 1 . . . . . 34 K HN . 50443 1 370 . 1 . 1 34 34 LYS HA H 1 4.231 0.012 . 1 . . . . . 34 K HA . 50443 1 371 . 1 . 1 34 34 LYS HB2 H 1 1.752 0.012 . 2 . . . . . 34 K HB1 . 50443 1 372 . 1 . 1 34 34 LYS HB3 H 1 1.831 0.012 . 2 . . . . . 34 K HB2 . 50443 1 373 . 1 . 1 34 34 LYS HG2 H 1 1.375 0.012 . 2 . . . . . 34 K HG1 . 50443 1 374 . 1 . 1 34 34 LYS HG3 H 1 1.441 0.012 . 2 . . . . . 34 K HG2 . 50443 1 375 . 1 . 1 34 34 LYS HD2 H 1 1.627 0.012 . 2 . . . . . 34 K HD1 . 50443 1 376 . 1 . 1 34 34 LYS HD3 H 1 1.627 0.012 . 2 . . . . . 34 K HD2 . 50443 1 377 . 1 . 1 34 34 LYS HE2 H 1 2.940 0.012 . 2 . . . . . 34 K HE1 . 50443 1 378 . 1 . 1 34 34 LYS HE3 H 1 2.940 0.012 . 2 . . . . . 34 K HE2 . 50443 1 379 . 1 . 1 34 34 LYS C C 13 176.641 0.38 . 1 . . . . . 34 K C . 50443 1 380 . 1 . 1 34 34 LYS CA C 13 56.860 0.38 . 1 . . . . . 34 K CA . 50443 1 381 . 1 . 1 34 34 LYS CB C 13 32.770 0.38 . 1 . . . . . 34 K CB . 50443 1 382 . 1 . 1 34 34 LYS CG C 13 24.857 0.38 . 1 . . . . . 34 K CG . 50443 1 383 . 1 . 1 34 34 LYS CD C 13 29.092 0.38 . 1 . . . . . 34 K CD . 50443 1 384 . 1 . 1 34 34 LYS CE C 13 42.120 0.38 . 1 . . . . . 34 K CE . 50443 1 385 . 1 . 1 34 34 LYS N N 15 123.154 0.28 . 1 . . . . . 34 K N . 50443 1 386 . 1 . 1 35 35 ALA H H 1 8.099 0.012 . 1 . . . . . 35 A HN . 50443 1 387 . 1 . 1 35 35 ALA HA H 1 4.234 0.012 . 1 . . . . . 35 A HA . 50443 1 388 . 1 . 1 35 35 ALA HB1 H 1 1.335 0.012 . 1 . . . . . 35 A HB1 . 50443 1 389 . 1 . 1 35 35 ALA HB2 H 1 1.335 0.012 . 1 . . . . . 35 A HB1 . 50443 1 390 . 1 . 1 35 35 ALA HB3 H 1 1.335 0.012 . 1 . . . . . 35 A HB1 . 50443 1 391 . 1 . 1 35 35 ALA C C 13 177.788 0.38 . 1 . . . . . 35 A C . 50443 1 392 . 1 . 1 35 35 ALA CA C 13 52.970 0.38 . 1 . . . . . 35 A CA . 50443 1 393 . 1 . 1 35 35 ALA CB C 13 19.000 0.38 . 1 . . . . . 35 A CB . 50443 1 394 . 1 . 1 35 35 ALA N N 15 123.729 0.28 . 1 . . . . . 35 A N . 50443 1 395 . 1 . 1 36 36 LEU H H 1 8.041 0.012 . 1 . . . . . 36 L HN . 50443 1 396 . 1 . 1 36 36 LEU HA H 1 4.309 0.012 . 1 . . . . . 36 L HA . 50443 1 397 . 1 . 1 36 36 LEU HB2 H 1 1.554 0.012 . 2 . . . . . 36 L HB1 . 50443 1 398 . 1 . 1 36 36 LEU HB3 H 1 1.554 0.012 . 2 . . . . . 36 L HB2 . 50443 1 399 . 1 . 1 36 36 LEU HG H 1 1.651 0.012 . 1 . . . . . 36 L HG . 50443 1 400 . 1 . 1 36 36 LEU HD11 H 1 0.875 0.012 . 2 . . . . . 36 L HD11 . 50443 1 401 . 1 . 1 36 36 LEU HD12 H 1 0.875 0.012 . 2 . . . . . 36 L HD11 . 50443 1 402 . 1 . 1 36 36 LEU HD13 H 1 0.875 0.012 . 2 . . . . . 36 L HD11 . 50443 1 403 . 1 . 1 36 36 LEU HD21 H 1 0.881 0.012 . 2 . . . . . 36 L HD21 . 50443 1 404 . 1 . 1 36 36 LEU HD22 H 1 0.881 0.012 . 2 . . . . . 36 L HD21 . 50443 1 405 . 1 . 1 36 36 LEU HD23 H 1 0.881 0.012 . 2 . . . . . 36 L HD21 . 50443 1 406 . 1 . 1 36 36 LEU C C 13 176.690 0.38 . 1 . . . . . 36 L C . 50443 1 407 . 1 . 1 36 36 LEU CA C 13 55.250 0.38 . 1 . . . . . 36 L CA . 50443 1 408 . 1 . 1 36 36 LEU CB C 13 42.310 0.38 . 1 . . . . . 36 L CB . 50443 1 409 . 1 . 1 36 36 LEU CG C 13 26.950 0.38 . 1 . . . . . 36 L CG . 50443 1 410 . 1 . 1 36 36 LEU CD1 C 13 23.440 0.38 . 1 . . . . . 36 L CD1 . 50443 1 411 . 1 . 1 36 36 LEU CD2 C 13 24.969 0.38 . 1 . . . . . 36 L CD2 . 50443 1 412 . 1 . 1 36 36 LEU N N 15 120.197 0.28 . 1 . . . . . 36 L N . 50443 1 413 . 1 . 1 37 37 CYS H H 1 8.155 0.012 . 1 . . . . . 37 C HN . 50443 1 414 . 1 . 1 37 37 CYS HA H 1 4.480 0.012 . 1 . . . . . 37 C HA . 50443 1 415 . 1 . 1 37 37 CYS HB2 H 1 2.915 0.012 . 2 . . . . . 37 C HB1 . 50443 1 416 . 1 . 1 37 37 CYS HB3 H 1 2.915 0.012 . 2 . . . . . 37 C HB2 . 50443 1 417 . 1 . 1 37 37 CYS C C 13 174.476 0.38 . 1 . . . . . 37 C C . 50443 1 418 . 1 . 1 37 37 CYS CA C 13 58.570 0.38 . 1 . . . . . 37 C CA . 50443 1 419 . 1 . 1 37 37 CYS CB C 13 28.023 0.38 . 1 . . . . . 37 C CB . 50443 1 420 . 1 . 1 37 37 CYS N N 15 119.625 0.28 . 1 . . . . . 37 C N . 50443 1 421 . 1 . 1 38 38 ARG H H 1 8.411 0.012 . 1 . . . . . 38 R HN . 50443 1 422 . 1 . 1 38 38 ARG HA H 1 4.434 0.012 . 1 . . . . . 38 R HA . 50443 1 423 . 1 . 1 38 38 ARG HB2 H 1 1.768 0.012 . 2 . . . . . 38 R HB1 . 50443 1 424 . 1 . 1 38 38 ARG HB3 H 1 1.890 0.012 . 2 . . . . . 38 R HB2 . 50443 1 425 . 1 . 1 38 38 ARG HG2 H 1 1.627 0.012 . 2 . . . . . 38 R HG1 . 50443 1 426 . 1 . 1 38 38 ARG HG3 H 1 1.627 0.012 . 2 . . . . . 38 R HG2 . 50443 1 427 . 1 . 1 38 38 ARG HD2 H 1 3.176 0.012 . 2 . . . . . 38 R HD1 . 50443 1 428 . 1 . 1 38 38 ARG HD3 H 1 3.176 0.012 . 2 . . . . . 38 R HD2 . 50443 1 429 . 1 . 1 38 38 ARG C C 13 176.400 0.38 . 1 . . . . . 38 R C . 50443 1 430 . 1 . 1 38 38 ARG CA C 13 56.290 0.38 . 1 . . . . . 38 R CA . 50443 1 431 . 1 . 1 38 38 ARG CB C 13 30.830 0.38 . 1 . . . . . 38 R CB . 50443 1 432 . 1 . 1 38 38 ARG CG C 13 27.231 0.38 . 1 . . . . . 38 R CG . 50443 1 433 . 1 . 1 38 38 ARG CD C 13 43.407 0.38 . 1 . . . . . 38 R CD . 50443 1 434 . 1 . 1 38 38 ARG N N 15 123.351 0.28 . 1 . . . . . 38 R N . 50443 1 435 . 1 . 1 39 39 THR H H 1 8.248 0.012 . 1 . . . . . 39 T HN . 50443 1 436 . 1 . 1 39 39 THR HA H 1 4.418 0.012 . 1 . . . . . 39 T HA . 50443 1 437 . 1 . 1 39 39 THR HB H 1 4.252 0.012 . 1 . . . . . 39 T HB . 50443 1 438 . 1 . 1 39 39 THR HG21 H 1 1.192 0.012 . 1 . . . . . 39 T HG21 . 50443 1 439 . 1 . 1 39 39 THR HG22 H 1 1.192 0.012 . 1 . . . . . 39 T HG21 . 50443 1 440 . 1 . 1 39 39 THR HG23 H 1 1.192 0.012 . 1 . . . . . 39 T HG21 . 50443 1 441 . 1 . 1 39 39 THR C C 13 174.447 0.38 . 1 . . . . . 39 T C . 50443 1 442 . 1 . 1 39 39 THR CA C 13 61.996 0.38 . 1 . . . . . 39 T CA . 50443 1 443 . 1 . 1 39 39 THR CB C 13 69.820 0.38 . 1 . . . . . 39 T CB . 50443 1 444 . 1 . 1 39 39 THR CG2 C 13 21.625 0.38 . 1 . . . . . 39 T CG2 . 50443 1 445 . 1 . 1 39 39 THR N N 15 115.341 0.28 . 1 . . . . . 39 T N . 50443 1 446 . 1 . 1 40 40 THR H H 1 8.094 0.012 . 1 . . . . . 40 T HN . 50443 1 447 . 1 . 1 40 40 THR HA H 1 4.325 0.012 . 1 . . . . . 40 T HA . 50443 1 448 . 1 . 1 40 40 THR HB H 1 4.208 0.012 . 1 . . . . . 40 T HB . 50443 1 449 . 1 . 1 40 40 THR HG21 H 1 1.180 0.012 . 1 . . . . . 40 T HG21 . 50443 1 450 . 1 . 1 40 40 THR HG22 H 1 1.180 0.012 . 1 . . . . . 40 T HG21 . 50443 1 451 . 1 . 1 40 40 THR HG23 H 1 1.180 0.012 . 1 . . . . . 40 T HG21 . 50443 1 452 . 1 . 1 40 40 THR C C 13 173.965 0.38 . 1 . . . . . 40 T C . 50443 1 453 . 1 . 1 40 40 THR CA C 13 61.690 0.38 . 1 . . . . . 40 T CA . 50443 1 454 . 1 . 1 40 40 THR CB C 13 69.953 0.38 . 1 . . . . . 40 T CB . 50443 1 455 . 1 . 1 40 40 THR CG2 C 13 21.682 0.38 . 1 . . . . . 40 T CG2 . 50443 1 456 . 1 . 1 40 40 THR N N 15 115.602 0.28 . 1 . . . . . 40 T N . 50443 1 457 . 1 . 1 41 41 ASP H H 1 8.398 0.012 . 1 . . . . . 41 D HN . 50443 1 458 . 1 . 1 41 41 ASP HA H 1 4.883 0.012 . 1 . . . . . 41 D HA . 50443 1 459 . 1 . 1 41 41 ASP HB2 H 1 2.564 0.012 . 2 . . . . . 41 D HB1 . 50443 1 460 . 1 . 1 41 41 ASP HB3 H 1 2.766 0.012 . 2 . . . . . 41 D HB2 . 50443 1 461 . 1 . 1 41 41 ASP C C 13 174.784 0.38 . 1 . . . . . 41 D C . 50443 1 462 . 1 . 1 41 41 ASP CA C 13 52.340 0.38 . 1 . . . . . 41 D CA . 50443 1 463 . 1 . 1 41 41 ASP CB C 13 41.300 0.38 . 1 . . . . . 41 D CB . 50443 1 464 . 1 . 1 41 41 ASP N N 15 124.827 0.28 . 1 . . . . . 41 D N . 50443 1 465 . 1 . 1 42 42 PRO HA H 1 4.343 0.012 . 1 . . . . . 42 P HA . 50443 1 466 . 1 . 1 42 42 PRO HB2 H 1 1.969 0.012 . 2 . . . . . 42 P HB1 . 50443 1 467 . 1 . 1 42 42 PRO HB3 H 1 2.282 0.012 . 2 . . . . . 42 P HB2 . 50443 1 468 . 1 . 1 42 42 PRO HG2 H 1 2.010 0.012 . 2 . . . . . 42 P HG1 . 50443 1 469 . 1 . 1 42 42 PRO HG3 H 1 2.010 0.012 . 2 . . . . . 42 P HG2 . 50443 1 470 . 1 . 1 42 42 PRO HD2 H 1 3.798 0.012 . 2 . . . . . 42 P HD1 . 50443 1 471 . 1 . 1 42 42 PRO HD3 H 1 3.864 0.012 . 2 . . . . . 42 P HD2 . 50443 1 472 . 1 . 1 42 42 PRO C C 13 177.208 0.38 . 1 . . . . . 42 P C . 50443 1 473 . 1 . 1 42 42 PRO CA C 13 64.030 0.38 . 1 . . . . . 42 P CA . 50443 1 474 . 1 . 1 42 42 PRO CB C 13 32.165 0.38 . 1 . . . . . 42 P CB . 50443 1 475 . 1 . 1 42 42 PRO CG C 13 27.199 0.38 . 1 . . . . . 42 P CG . 50443 1 476 . 1 . 1 42 42 PRO CD C 13 50.825 0.38 . 1 . . . . . 42 P CD . 50443 1 477 . 1 . 1 43 43 ASP H H 1 8.397 0.012 . 1 . . . . . 43 D HN . 50443 1 478 . 1 . 1 43 43 ASP HA H 1 4.591 0.012 . 1 . . . . . 43 D HA . 50443 1 479 . 1 . 1 43 43 ASP HB2 H 1 2.646 0.012 . 2 . . . . . 43 D HB1 . 50443 1 480 . 1 . 1 43 43 ASP HB3 H 1 2.722 0.012 . 2 . . . . . 43 D HB2 . 50443 1 481 . 1 . 1 43 43 ASP C C 13 176.877 0.38 . 1 . . . . . 43 D C . 50443 1 482 . 1 . 1 43 43 ASP CA C 13 55.240 0.38 . 1 . . . . . 43 D CA . 50443 1 483 . 1 . 1 43 43 ASP CB C 13 40.970 0.38 . 1 . . . . . 43 D CB . 50443 1 484 . 1 . 1 43 43 ASP N N 15 119.260 0.28 . 1 . . . . . 43 D N . 50443 1 485 . 1 . 1 44 44 GLU H H 1 8.077 0.012 . 1 . . . . . 44 E HN . 50443 1 486 . 1 . 1 44 44 GLU HA H 1 4.158 0.012 . 1 . . . . . 44 E HA . 50443 1 487 . 1 . 1 44 44 GLU HB2 H 1 2.041 0.012 . 2 . . . . . 44 E HB1 . 50443 1 488 . 1 . 1 44 44 GLU HB3 H 1 2.004 0.012 . 2 . . . . . 44 E HB2 . 50443 1 489 . 1 . 1 44 44 GLU HG2 H 1 2.209 0.012 . 2 . . . . . 44 E HG1 . 50443 1 490 . 1 . 1 44 44 GLU HG3 H 1 2.265 0.012 . 2 . . . . . 44 E HG2 . 50443 1 491 . 1 . 1 44 44 GLU C C 13 176.868 0.38 . 1 . . . . . 44 E C . 50443 1 492 . 1 . 1 44 44 GLU CA C 13 57.480 0.38 . 1 . . . . . 44 E CA . 50443 1 493 . 1 . 1 44 44 GLU CB C 13 29.970 0.38 . 1 . . . . . 44 E CB . 50443 1 494 . 1 . 1 44 44 GLU CG C 13 36.284 0.38 . 1 . . . . . 44 E CG . 50443 1 495 . 1 . 1 44 44 GLU N N 15 120.453 0.28 . 1 . . . . . 44 E N . 50443 1 496 . 1 . 1 45 45 LEU H H 1 8.042 0.012 . 1 . . . . . 45 L HN . 50443 1 497 . 1 . 1 45 45 LEU HA H 1 4.158 0.012 . 1 . . . . . 45 L HA . 50443 1 498 . 1 . 1 45 45 LEU HB2 H 1 1.392 0.012 . 2 . . . . . 45 L HB1 . 50443 1 499 . 1 . 1 45 45 LEU HB3 H 1 1.556 0.012 . 2 . . . . . 45 L HB2 . 50443 1 500 . 1 . 1 45 45 LEU HG H 1 1.509 0.012 . 1 . . . . . 45 L HG . 50443 1 501 . 1 . 1 45 45 LEU HD11 H 1 0.786 0.012 . 2 . . . . . 45 L HD11 . 50443 1 502 . 1 . 1 45 45 LEU HD12 H 1 0.786 0.012 . 2 . . . . . 45 L HD11 . 50443 1 503 . 1 . 1 45 45 LEU HD13 H 1 0.786 0.012 . 2 . . . . . 45 L HD11 . 50443 1 504 . 1 . 1 45 45 LEU HD21 H 1 0.854 0.012 . 2 . . . . . 45 L HD21 . 50443 1 505 . 1 . 1 45 45 LEU HD22 H 1 0.854 0.012 . 2 . . . . . 45 L HD21 . 50443 1 506 . 1 . 1 45 45 LEU HD23 H 1 0.854 0.012 . 2 . . . . . 45 L HD21 . 50443 1 507 . 1 . 1 45 45 LEU C C 13 177.660 0.38 . 1 . . . . . 45 L C . 50443 1 508 . 1 . 1 45 45 LEU CA C 13 56.168 0.38 . 1 . . . . . 45 L CA . 50443 1 509 . 1 . 1 45 45 LEU CB C 13 42.140 0.38 . 1 . . . . . 45 L CB . 50443 1 510 . 1 . 1 45 45 LEU CG C 13 26.991 0.38 . 1 . . . . . 45 L CG . 50443 1 511 . 1 . 1 45 45 LEU CD1 C 13 23.533 0.38 . 1 . . . . . 45 L CD1 . 50443 1 512 . 1 . 1 45 45 LEU CD2 C 13 24.730 0.38 . 1 . . . . . 45 L CD2 . 50443 1 513 . 1 . 1 45 45 LEU N N 15 120.838 0.28 . 1 . . . . . 45 L N . 50443 1 514 . 1 . 1 46 46 PHE H H 1 8.055 0.012 . 1 . . . . . 46 F HN . 50443 1 515 . 1 . 1 46 46 PHE HA H 1 4.570 0.012 . 1 . . . . . 46 F HA . 50443 1 516 . 1 . 1 46 46 PHE HB2 H 1 3.055 0.012 . 2 . . . . . 46 F HB1 . 50443 1 517 . 1 . 1 46 46 PHE HB3 H 1 3.151 0.012 . 2 . . . . . 46 F HB2 . 50443 1 518 . 1 . 1 46 46 PHE HD1 H 1 7.212 0.012 . 3 . . . . . 46 F HD1 . 50443 1 519 . 1 . 1 46 46 PHE C C 13 176.186 0.38 . 1 . . . . . 46 F C . 50443 1 520 . 1 . 1 46 46 PHE CA C 13 58.300 0.38 . 1 . . . . . 46 F CA . 50443 1 521 . 1 . 1 46 46 PHE CB C 13 39.370 0.38 . 1 . . . . . 46 F CB . 50443 1 522 . 1 . 1 46 46 PHE CD1 C 13 131.735 0.38 . 3 . . . . . 46 F CD1 . 50443 1 523 . 1 . 1 46 46 PHE N N 15 119.749 0.28 . 1 . . . . . 46 F N . 50443 1 524 . 1 . 1 47 47 VAL H H 1 7.946 0.012 . 1 . . . . . 47 V HN . 50443 1 525 . 1 . 1 47 47 VAL HA H 1 3.970 0.012 . 1 . . . . . 47 V HA . 50443 1 526 . 1 . 1 47 47 VAL HB H 1 2.049 0.012 . 1 . . . . . 47 V HB . 50443 1 527 . 1 . 1 47 47 VAL HG11 H 1 0.924 0.012 . 2 . . . . . 47 V HG11 . 50443 1 528 . 1 . 1 47 47 VAL HG12 H 1 0.924 0.012 . 2 . . . . . 47 V HG11 . 50443 1 529 . 1 . 1 47 47 VAL HG13 H 1 0.924 0.012 . 2 . . . . . 47 V HG11 . 50443 1 530 . 1 . 1 47 47 VAL HG21 H 1 0.924 0.012 . 2 . . . . . 47 V HG21 . 50443 1 531 . 1 . 1 47 47 VAL HG22 H 1 0.924 0.012 . 2 . . . . . 47 V HG21 . 50443 1 532 . 1 . 1 47 47 VAL HG23 H 1 0.924 0.012 . 2 . . . . . 47 V HG21 . 50443 1 533 . 1 . 1 47 47 VAL C C 13 176.415 0.38 . 1 . . . . . 47 V C . 50443 1 534 . 1 . 1 47 47 VAL CA C 13 63.030 0.38 . 1 . . . . . 47 V CA . 50443 1 535 . 1 . 1 47 47 VAL CB C 13 32.590 0.38 . 1 . . . . . 47 V CB . 50443 1 536 . 1 . 1 47 47 VAL CG1 C 13 21.141 0.38 . 1 . . . . . 47 V CG1 . 50443 1 537 . 1 . 1 47 47 VAL CG2 C 13 21.141 0.38 . 1 . . . . . 47 V CG2 . 50443 1 538 . 1 . 1 47 47 VAL N N 15 121.100 0.28 . 1 . . . . . 47 V N . 50443 1 539 . 1 . 1 48 48 ARG H H 1 8.324 0.012 . 1 . . . . . 48 R HN . 50443 1 540 . 1 . 1 48 48 ARG HA H 1 4.228 0.012 . 1 . . . . . 48 R HA . 50443 1 541 . 1 . 1 48 48 ARG HB2 H 1 1.821 0.012 . 2 . . . . . 48 R HB1 . 50443 1 542 . 1 . 1 48 48 ARG HB3 H 1 1.821 0.012 . 2 . . . . . 48 R HB2 . 50443 1 543 . 1 . 1 48 48 ARG HG2 H 1 1.615 0.012 . 2 . . . . . 48 R HG1 . 50443 1 544 . 1 . 1 48 48 ARG HG3 H 1 1.694 0.012 . 2 . . . . . 48 R HG2 . 50443 1 545 . 1 . 1 48 48 ARG HD2 H 1 3.174 0.012 . 2 . . . . . 48 R HD1 . 50443 1 546 . 1 . 1 48 48 ARG HD3 H 1 3.174 0.012 . 2 . . . . . 48 R HD2 . 50443 1 547 . 1 . 1 48 48 ARG C C 13 177.178 0.38 . 1 . . . . . 48 R C . 50443 1 548 . 1 . 1 48 48 ARG CA C 13 56.980 0.38 . 1 . . . . . 48 R CA . 50443 1 549 . 1 . 1 48 48 ARG CB C 13 30.520 0.38 . 1 . . . . . 48 R CB . 50443 1 550 . 1 . 1 48 48 ARG CG C 13 27.359 0.38 . 1 . . . . . 48 R CG . 50443 1 551 . 1 . 1 48 48 ARG CD C 13 43.429 0.38 . 1 . . . . . 48 R CD . 50443 1 552 . 1 . 1 48 48 ARG N N 15 109.612 0.28 . 1 . . . . . 48 R N . 50443 1 553 . 1 . 1 49 49 GLY H H 1 8.324 0.012 . 1 . . . . . 49 G HN . 50443 1 554 . 1 . 1 49 49 GLY HA2 H 1 3.941 0.012 . 2 . . . . . 49 G HA1 . 50443 1 555 . 1 . 1 49 49 GLY HA3 H 1 3.941 0.012 . 2 . . . . . 49 G HA2 . 50443 1 556 . 1 . 1 49 49 GLY C C 13 174.274 0.38 . 1 . . . . . 49 G C . 50443 1 557 . 1 . 1 49 49 GLY CA C 13 45.520 0.38 . 1 . . . . . 49 G CA . 50443 1 558 . 1 . 1 49 49 GLY N N 15 109.612 0.28 . 1 . . . . . 49 G N . 50443 1 559 . 1 . 1 50 50 ALA H H 1 8.078 0.012 . 1 . . . . . 50 A HN . 50443 1 560 . 1 . 1 50 50 ALA HA H 1 4.219 0.012 . 1 . . . . . 50 A HA . 50443 1 561 . 1 . 1 50 50 ALA HB1 H 1 1.369 0.012 . 1 . . . . . 50 A HB1 . 50443 1 562 . 1 . 1 50 50 ALA HB2 H 1 1.369 0.012 . 1 . . . . . 50 A HB1 . 50443 1 563 . 1 . 1 50 50 ALA HB3 H 1 1.369 0.012 . 1 . . . . . 50 A HB1 . 50443 1 564 . 1 . 1 50 50 ALA C C 13 178.057 0.38 . 1 . . . . . 50 A C . 50443 1 565 . 1 . 1 50 50 ALA CA C 13 53.140 0.38 . 1 . . . . . 50 A CA . 50443 1 566 . 1 . 1 50 50 ALA CB C 13 19.120 0.38 . 1 . . . . . 50 A CB . 50443 1 567 . 1 . 1 50 50 ALA N N 15 123.750 0.28 . 1 . . . . . 50 A N . 50443 1 568 . 1 . 1 51 51 ALA H H 1 8.242 0.012 . 1 . . . . . 51 A HN . 50443 1 569 . 1 . 1 51 51 ALA HA H 1 4.227 0.012 . 1 . . . . . 51 A HA . 50443 1 570 . 1 . 1 51 51 ALA HB1 H 1 1.370 0.012 . 1 . . . . . 51 A HB1 . 50443 1 571 . 1 . 1 51 51 ALA HB2 H 1 1.370 0.012 . 1 . . . . . 51 A HB1 . 50443 1 572 . 1 . 1 51 51 ALA HB3 H 1 1.370 0.012 . 1 . . . . . 51 A HB1 . 50443 1 573 . 1 . 1 51 51 ALA C C 13 178.084 0.38 . 1 . . . . . 51 A C . 50443 1 574 . 1 . 1 51 51 ALA CA C 13 53.140 0.38 . 1 . . . . . 51 A CA . 50443 1 575 . 1 . 1 51 51 ALA CB C 13 18.940 0.38 . 1 . . . . . 51 A CB . 50443 1 576 . 1 . 1 51 51 ALA N N 15 122.144 0.28 . 1 . . . . . 51 A N . 50443 1 577 . 1 . 1 52 52 GLN H H 1 8.167 0.012 . 1 . . . . . 52 Q HN . 50443 1 578 . 1 . 1 52 52 GLN HA H 1 4.252 0.012 . 1 . . . . . 52 Q HA . 50443 1 579 . 1 . 1 52 52 GLN HB2 H 1 1.994 0.012 . 2 . . . . . 52 Q HB1 . 50443 1 580 . 1 . 1 52 52 GLN HB3 H 1 2.096 0.012 . 2 . . . . . 52 Q HB2 . 50443 1 581 . 1 . 1 52 52 GLN HG2 H 1 2.374 0.012 . 2 . . . . . 52 Q HG1 . 50443 1 582 . 1 . 1 52 52 GLN HG3 H 1 2.374 0.012 . 2 . . . . . 52 Q HG2 . 50443 1 583 . 1 . 1 52 52 GLN HE21 H 1 7.521 0.012 . 2 . . . . . 52 Q HE21 . 50443 1 584 . 1 . 1 52 52 GLN HE22 H 1 6.835 0.012 . 2 . . . . . 52 Q HE22 . 50443 1 585 . 1 . 1 52 52 GLN C C 13 176.364 0.38 . 1 . . . . . 52 Q C . 50443 1 586 . 1 . 1 52 52 GLN CA C 13 56.350 0.38 . 1 . . . . . 52 Q CA . 50443 1 587 . 1 . 1 52 52 GLN CB C 13 29.346 0.38 . 1 . . . . . 52 Q CB . 50443 1 588 . 1 . 1 52 52 GLN CG C 13 33.982 0.38 . 1 . . . . . 52 Q CG . 50443 1 589 . 1 . 1 52 52 GLN N N 15 118.757 0.28 . 1 . . . . . 52 Q N . 50443 1 590 . 1 . 1 53 53 ARG H H 1 8.199 0.012 . 1 . . . . . 53 R HN . 50443 1 591 . 1 . 1 53 53 ARG HA H 1 4.257 0.012 . 1 . . . . . 53 R HA . 50443 1 592 . 1 . 1 53 53 ARG HB2 H 1 1.769 0.012 . 2 . . . . . 53 R HB1 . 50443 1 593 . 1 . 1 53 53 ARG HB3 H 1 1.824 0.012 . 2 . . . . . 53 R HB2 . 50443 1 594 . 1 . 1 53 53 ARG HG2 H 1 1.628 0.012 . 2 . . . . . 53 R HG1 . 50443 1 595 . 1 . 1 53 53 ARG HG3 H 1 1.628 0.012 . 2 . . . . . 53 R HG2 . 50443 1 596 . 1 . 1 53 53 ARG HD2 H 1 3.173 0.012 . 2 . . . . . 53 R HD1 . 50443 1 597 . 1 . 1 53 53 ARG HD3 H 1 3.173 0.012 . 2 . . . . . 53 R HD2 . 50443 1 598 . 1 . 1 53 53 ARG C C 13 176.439 0.38 . 1 . . . . . 53 R C . 50443 1 599 . 1 . 1 53 53 ARG CA C 13 56.590 0.38 . 1 . . . . . 53 R CA . 50443 1 600 . 1 . 1 53 53 ARG CB C 13 30.690 0.38 . 1 . . . . . 53 R CB . 50443 1 601 . 1 . 1 53 53 ARG CG C 13 27.262 0.38 . 1 . . . . . 53 R CG . 50443 1 602 . 1 . 1 53 53 ARG CD C 13 43.422 0.38 . 1 . . . . . 53 R CD . 50443 1 603 . 1 . 1 53 53 ARG N N 15 121.781 0.28 . 1 . . . . . 53 R N . 50443 1 604 . 1 . 1 54 54 LYS H H 1 8.256 0.012 . 1 . . . . . 54 K HN . 50443 1 605 . 1 . 1 54 54 LYS HA H 1 4.252 0.012 . 1 . . . . . 54 K HA . 50443 1 606 . 1 . 1 54 54 LYS HB2 H 1 1.828 0.012 . 2 . . . . . 54 K HB1 . 50443 1 607 . 1 . 1 54 54 LYS HB3 H 1 1.756 0.012 . 2 . . . . . 54 K HB2 . 50443 1 608 . 1 . 1 54 54 LYS HG2 H 1 1.452 0.012 . 2 . . . . . 54 K HG1 . 50443 1 609 . 1 . 1 54 54 LYS HG3 H 1 1.452 0.012 . 2 . . . . . 54 K HG2 . 50443 1 610 . 1 . 1 54 54 LYS HD2 H 1 1.652 0.012 . 2 . . . . . 54 K HD1 . 50443 1 611 . 1 . 1 54 54 LYS HD3 H 1 1.652 0.012 . 2 . . . . . 54 K HD2 . 50443 1 612 . 1 . 1 54 54 LYS HE2 H 1 2.965 0.012 . 2 . . . . . 54 K HE1 . 50443 1 613 . 1 . 1 54 54 LYS HE3 H 1 2.965 0.012 . 2 . . . . . 54 K HE2 . 50443 1 614 . 1 . 1 54 54 LYS C C 13 176.188 0.38 . 1 . . . . . 54 K C . 50443 1 615 . 1 . 1 54 54 LYS CA C 13 56.610 0.38 . 1 . . . . . 54 K CA . 50443 1 616 . 1 . 1 54 54 LYS CB C 13 32.778 0.38 . 1 . . . . . 54 K CB . 50443 1 617 . 1 . 1 54 54 LYS CG C 13 24.857 0.38 . 1 . . . . . 54 K CG . 50443 1 618 . 1 . 1 54 54 LYS CD C 13 29.076 0.38 . 1 . . . . . 54 K CD . 50443 1 619 . 1 . 1 54 54 LYS CE C 13 42.104 0.38 . 1 . . . . . 54 K CE . 50443 1 620 . 1 . 1 54 54 LYS N N 15 122.325 0.28 . 1 . . . . . 54 K N . 50443 1 621 . 1 . 1 55 55 ALA H H 1 8.203 0.012 . 1 . . . . . 55 A HN . 50443 1 622 . 1 . 1 55 55 ALA HA H 1 4.253 0.012 . 1 . . . . . 55 A HA . 50443 1 623 . 1 . 1 55 55 ALA HB1 H 1 1.369 0.012 . 1 . . . . . 55 A HB1 . 50443 1 624 . 1 . 1 55 55 ALA HB2 H 1 1.369 0.012 . 1 . . . . . 55 A HB1 . 50443 1 625 . 1 . 1 55 55 ALA HB3 H 1 1.369 0.012 . 1 . . . . . 55 A HB1 . 50443 1 626 . 1 . 1 55 55 ALA C C 13 177.391 0.38 . 1 . . . . . 55 A C . 50443 1 627 . 1 . 1 55 55 ALA CA C 13 52.490 0.38 . 1 . . . . . 55 A CA . 50443 1 628 . 1 . 1 55 55 ALA CB C 13 19.210 0.38 . 1 . . . . . 55 A CB . 50443 1 629 . 1 . 1 55 55 ALA N N 15 124.749 0.28 . 1 . . . . . 55 A N . 50443 1 630 . 1 . 1 56 56 ALA H H 1 8.174 0.012 . 1 . . . . . 56 A HN . 50443 1 631 . 1 . 1 56 56 ALA HA H 1 4.288 0.012 . 1 . . . . . 56 A HA . 50443 1 632 . 1 . 1 56 56 ALA HB1 H 1 1.369 0.012 . 1 . . . . . 56 A HB1 . 50443 1 633 . 1 . 1 56 56 ALA HB2 H 1 1.369 0.012 . 1 . . . . . 56 A HB1 . 50443 1 634 . 1 . 1 56 56 ALA HB3 H 1 1.369 0.012 . 1 . . . . . 56 A HB1 . 50443 1 635 . 1 . 1 56 56 ALA C C 13 177.634 0.38 . 1 . . . . . 56 A C . 50443 1 636 . 1 . 1 56 56 ALA CA C 13 52.710 0.38 . 1 . . . . . 56 A CA . 50443 1 637 . 1 . 1 56 56 ALA CB C 13 19.200 0.38 . 1 . . . . . 56 A CB . 50443 1 638 . 1 . 1 56 56 ALA N N 15 123.160 0.28 . 1 . . . . . 56 A N . 50443 1 639 . 1 . 1 57 57 VAL H H 1 8.032 0.012 . 1 . . . . . 57 V HN . 50443 1 640 . 1 . 1 57 57 VAL HA H 1 4.079 0.012 . 1 . . . . . 57 V HA . 50443 1 641 . 1 . 1 57 57 VAL HB H 1 2.049 0.012 . 1 . . . . . 57 V HB . 50443 1 642 . 1 . 1 57 57 VAL HG11 H 1 0.941 0.012 . 2 . . . . . 57 V HG11 . 50443 1 643 . 1 . 1 57 57 VAL HG12 H 1 0.941 0.012 . 2 . . . . . 57 V HG11 . 50443 1 644 . 1 . 1 57 57 VAL HG13 H 1 0.941 0.012 . 2 . . . . . 57 V HG11 . 50443 1 645 . 1 . 1 57 57 VAL HG21 H 1 0.941 0.012 . 2 . . . . . 57 V HG21 . 50443 1 646 . 1 . 1 57 57 VAL HG22 H 1 0.941 0.012 . 2 . . . . . 57 V HG21 . 50443 1 647 . 1 . 1 57 57 VAL HG23 H 1 0.941 0.012 . 2 . . . . . 57 V HG21 . 50443 1 648 . 1 . 1 57 57 VAL C C 13 176.153 0.38 . 1 . . . . . 57 V C . 50443 1 649 . 1 . 1 57 57 VAL CA C 13 62.510 0.38 . 1 . . . . . 57 V CA . 50443 1 650 . 1 . 1 57 57 VAL CB C 13 32.792 0.38 . 1 . . . . . 57 V CB . 50443 1 651 . 1 . 1 57 57 VAL CG1 C 13 20.857 0.38 . 1 . . . . . 57 V CG1 . 50443 1 652 . 1 . 1 57 57 VAL CG2 C 13 20.857 0.38 . 1 . . . . . 57 V CG2 . 50443 1 653 . 1 . 1 57 57 VAL N N 15 119.458 0.28 . 1 . . . . . 57 V N . 50443 1 654 . 1 . 1 58 58 ILE H H 1 8.199 0.012 . 1 . . . . . 58 I HN . 50443 1 655 . 1 . 1 58 58 ILE HA H 1 4.164 0.012 . 1 . . . . . 58 I HA . 50443 1 656 . 1 . 1 58 58 ILE HB H 1 1.823 0.012 . 1 . . . . . 58 I HB . 50443 1 657 . 1 . 1 58 58 ILE HG12 H 1 1.470 0.012 . 1 . . . . . 58 I HG11 . 50443 1 658 . 1 . 1 58 58 ILE HG13 H 1 1.171 0.012 . 1 . . . . . 58 I HG12 . 50443 1 659 . 1 . 1 58 58 ILE HG21 H 1 0.869 0.012 . 1 . . . . . 58 I HG21 . 50443 1 660 . 1 . 1 58 58 ILE HG22 H 1 0.869 0.012 . 1 . . . . . 58 I HG21 . 50443 1 661 . 1 . 1 58 58 ILE HG23 H 1 0.869 0.012 . 1 . . . . . 58 I HG21 . 50443 1 662 . 1 . 1 58 58 ILE HD11 H 1 0.812 0.012 . 1 . . . . . 58 I HD11 . 50443 1 663 . 1 . 1 58 58 ILE HD12 H 1 0.812 0.012 . 1 . . . . . 58 I HD11 . 50443 1 664 . 1 . 1 58 58 ILE HD13 H 1 0.812 0.012 . 1 . . . . . 58 I HD11 . 50443 1 665 . 1 . 1 58 58 ILE C C 13 176.221 0.38 . 1 . . . . . 58 I C . 50443 1 666 . 1 . 1 58 58 ILE CA C 13 61.140 0.38 . 1 . . . . . 58 I CA . 50443 1 667 . 1 . 1 58 58 ILE CB C 13 38.580 0.38 . 1 . . . . . 58 I CB . 50443 1 668 . 1 . 1 58 58 ILE CG1 C 13 27.440 0.38 . 1 . . . . . 58 I CG1 . 50443 1 669 . 1 . 1 58 58 ILE CG2 C 13 17.481 0.38 . 1 . . . . . 58 I CG2 . 50443 1 670 . 1 . 1 58 58 ILE CD1 C 13 12.896 0.38 . 1 . . . . . 58 I CD1 . 50443 1 671 . 1 . 1 58 58 ILE N N 15 124.656 0.28 . 1 . . . . . 58 I N . 50443 1 672 . 1 . 1 59 59 CYS H H 1 8.419 0.012 . 1 . . . . . 59 C HN . 50443 1 673 . 1 . 1 59 59 CYS HA H 1 4.478 0.012 . 1 . . . . . 59 C HA . 50443 1 674 . 1 . 1 59 59 CYS HB2 H 1 2.855 0.012 . 2 . . . . . 59 C HB1 . 50443 1 675 . 1 . 1 59 59 CYS HB3 H 1 2.858 0.012 . 2 . . . . . 59 C HB2 . 50443 1 676 . 1 . 1 59 59 CYS C C 13 174.303 0.38 . 1 . . . . . 59 C C . 50443 1 677 . 1 . 1 59 59 CYS CA C 13 58.440 0.38 . 1 . . . . . 59 C CA . 50443 1 678 . 1 . 1 59 59 CYS CB C 13 28.020 0.38 . 1 . . . . . 59 C CB . 50443 1 679 . 1 . 1 59 59 CYS N N 15 124.015 0.28 . 1 . . . . . 59 C N . 50443 1 680 . 1 . 1 60 60 ARG H H 1 8.419 0.012 . 1 . . . . . 60 R HN . 50443 1 681 . 1 . 1 60 60 ARG HA H 1 4.250 0.012 . 1 . . . . . 60 R HA . 50443 1 682 . 1 . 1 60 60 ARG HB2 H 1 1.838 0.012 . 2 . . . . . 60 R HB1 . 50443 1 683 . 1 . 1 60 60 ARG HB3 H 1 1.838 0.012 . 2 . . . . . 60 R HB2 . 50443 1 684 . 1 . 1 60 60 ARG HG2 H 1 1.678 0.012 . 2 . . . . . 60 R HG1 . 50443 1 685 . 1 . 1 60 60 ARG HG3 H 1 1.678 0.012 . 2 . . . . . 60 R HG2 . 50443 1 686 . 1 . 1 60 60 ARG HD2 H 1 3.168 0.012 . 2 . . . . . 60 R HD1 . 50443 1 687 . 1 . 1 60 60 ARG HD3 H 1 3.168 0.012 . 2 . . . . . 60 R HD2 . 50443 1 688 . 1 . 1 60 60 ARG CA C 13 56.650 0.38 . 1 . . . . . 60 R CA . 50443 1 689 . 1 . 1 60 60 ARG CB C 13 30.450 0.38 . 1 . . . . . 60 R CB . 50443 1 690 . 1 . 1 60 60 ARG CG C 13 27.235 0.38 . 1 . . . . . 60 R CG . 50443 1 691 . 1 . 1 60 60 ARG CD C 13 43.403 0.38 . 1 . . . . . 60 R CD . 50443 1 692 . 1 . 1 60 60 ARG N N 15 124.015 0.28 . 1 . . . . . 60 R N . 50443 1 693 . 1 . 1 62 62 CYS HA H 1 4.736 0.012 . 1 . . . . . 62 C HA . 50443 1 694 . 1 . 1 62 62 CYS HB2 H 1 2.815 0.012 . 2 . . . . . 62 C HB1 . 50443 1 695 . 1 . 1 62 62 CYS HB3 H 1 2.888 0.012 . 2 . . . . . 62 C HB2 . 50443 1 696 . 1 . 1 62 62 CYS CA C 13 56.426 0.38 . 1 . . . . . 62 C CA . 50443 1 697 . 1 . 1 62 62 CYS CB C 13 27.747 0.38 . 1 . . . . . 62 C CB . 50443 1 698 . 1 . 1 63 63 PRO HA H 1 4.438 0.012 . 1 . . . . . 63 P HA . 50443 1 699 . 1 . 1 63 63 PRO HB2 H 1 2.260 0.012 . 2 . . . . . 63 P HB1 . 50443 1 700 . 1 . 1 63 63 PRO HB3 H 1 1.887 0.012 . 2 . . . . . 63 P HB2 . 50443 1 701 . 1 . 1 63 63 PRO HG2 H 1 1.992 0.012 . 2 . . . . . 63 P HG1 . 50443 1 702 . 1 . 1 63 63 PRO HG3 H 1 1.992 0.012 . 2 . . . . . 63 P HG2 . 50443 1 703 . 1 . 1 63 63 PRO HD2 H 1 3.712 0.012 . 2 . . . . . 63 P HD1 . 50443 1 704 . 1 . 1 63 63 PRO HD3 H 1 3.658 0.012 . 2 . . . . . 63 P HD2 . 50443 1 705 . 1 . 1 63 63 PRO C C 13 176.641 0.38 . 1 . . . . . 63 P C . 50443 1 706 . 1 . 1 63 63 PRO CA C 13 63.337 0.38 . 1 . . . . . 63 P CA . 50443 1 707 . 1 . 1 63 63 PRO CB C 13 32.180 0.38 . 1 . . . . . 63 P CB . 50443 1 708 . 1 . 1 63 63 PRO CG C 13 27.366 0.38 . 1 . . . . . 63 P CG . 50443 1 709 . 1 . 1 63 63 PRO CD C 13 50.822 0.38 . 1 . . . . . 63 P CD . 50443 1 710 . 1 . 1 64 64 VAL H H 1 8.160 0.012 . 1 . . . . . 64 V HN . 50443 1 711 . 1 . 1 64 64 VAL HA H 1 4.066 0.012 . 1 . . . . . 64 V HA . 50443 1 712 . 1 . 1 64 64 VAL HB H 1 2.047 0.012 . 1 . . . . . 64 V HB . 50443 1 713 . 1 . 1 64 64 VAL HG11 H 1 0.926 0.012 . 2 . . . . . 64 V HG11 . 50443 1 714 . 1 . 1 64 64 VAL HG12 H 1 0.926 0.012 . 2 . . . . . 64 V HG11 . 50443 1 715 . 1 . 1 64 64 VAL HG13 H 1 0.926 0.012 . 2 . . . . . 64 V HG11 . 50443 1 716 . 1 . 1 64 64 VAL HG21 H 1 0.926 0.012 . 2 . . . . . 64 V HG21 . 50443 1 717 . 1 . 1 64 64 VAL HG22 H 1 0.926 0.012 . 2 . . . . . 64 V HG21 . 50443 1 718 . 1 . 1 64 64 VAL HG23 H 1 0.926 0.012 . 2 . . . . . 64 V HG21 . 50443 1 719 . 1 . 1 64 64 VAL C C 13 176.159 0.38 . 1 . . . . . 64 V C . 50443 1 720 . 1 . 1 64 64 VAL CA C 13 62.551 0.38 . 1 . . . . . 64 V CA . 50443 1 721 . 1 . 1 64 64 VAL CB C 13 32.580 0.38 . 1 . . . . . 64 V CB . 50443 1 722 . 1 . 1 64 64 VAL CG1 C 13 21.140 0.38 . 1 . . . . . 64 V CG1 . 50443 1 723 . 1 . 1 64 64 VAL CG2 C 13 21.140 0.38 . 1 . . . . . 64 V CG2 . 50443 1 724 . 1 . 1 64 64 VAL N N 15 120.046 0.28 . 1 . . . . . 64 V N . 50443 1 725 . 1 . 1 65 65 MET H H 1 8.419 0.012 . 1 . . . . . 65 M HN . 50443 1 726 . 1 . 1 65 65 MET HA H 1 4.480 0.012 . 1 . . . . . 65 M HA . 50443 1 727 . 1 . 1 65 65 MET HB2 H 1 1.992 0.012 . 2 . . . . . 65 M HB1 . 50443 1 728 . 1 . 1 65 65 MET HB3 H 1 2.060 0.012 . 2 . . . . . 65 M HB2 . 50443 1 729 . 1 . 1 65 65 MET HG2 H 1 2.586 0.012 . 2 . . . . . 65 M HG1 . 50443 1 730 . 1 . 1 65 65 MET HG3 H 1 2.508 0.012 . 2 . . . . . 65 M HG2 . 50443 1 731 . 1 . 1 65 65 MET HE1 H 1 2.070 0.012 . 1 . . . . . 65 M HE1 . 50443 1 732 . 1 . 1 65 65 MET HE2 H 1 2.070 0.012 . 1 . . . . . 65 M HE1 . 50443 1 733 . 1 . 1 65 65 MET HE3 H 1 2.070 0.012 . 1 . . . . . 65 M HE1 . 50443 1 734 . 1 . 1 65 65 MET C C 13 175.948 0.38 . 1 . . . . . 65 M C . 50443 1 735 . 1 . 1 65 65 MET CA C 13 55.390 0.38 . 1 . . . . . 65 M CA . 50443 1 736 . 1 . 1 65 65 MET CB C 13 32.800 0.38 . 1 . . . . . 65 M CB . 50443 1 737 . 1 . 1 65 65 MET CG C 13 32.036 0.38 . 1 . . . . . 65 M CG . 50443 1 738 . 1 . 1 65 65 MET CE C 13 17.165 0.38 . 1 . . . . . 65 M CE . 50443 1 739 . 1 . 1 65 65 MET N N 15 124.015 0.28 . 1 . . . . . 65 M N . 50443 1 740 . 1 . 1 66 66 GLN H H 1 8.385 0.012 . 1 . . . . . 66 Q HN . 50443 1 741 . 1 . 1 66 66 GLN HA H 1 4.322 0.012 . 1 . . . . . 66 Q HA . 50443 1 742 . 1 . 1 66 66 GLN HB2 H 1 2.087 0.012 . 2 . . . . . 66 Q HB1 . 50443 1 743 . 1 . 1 66 66 GLN HB3 H 1 1.977 0.012 . 2 . . . . . 66 Q HB2 . 50443 1 744 . 1 . 1 66 66 GLN HG2 H 1 2.352 0.012 . 2 . . . . . 66 Q HG1 . 50443 1 745 . 1 . 1 66 66 GLN HG3 H 1 2.352 0.012 . 2 . . . . . 66 Q HG2 . 50443 1 746 . 1 . 1 66 66 GLN HE21 H 1 7.415 0.012 . 2 . . . . . 66 Q HE21 . 50443 1 747 . 1 . 1 66 66 GLN HE22 H 1 6.847 0.012 . 2 . . . . . 66 Q HE22 . 50443 1 748 . 1 . 1 66 66 GLN C C 13 175.761 0.38 . 1 . . . . . 66 Q C . 50443 1 749 . 1 . 1 66 66 GLN CA C 13 55.950 0.38 . 1 . . . . . 66 Q CA . 50443 1 750 . 1 . 1 66 66 GLN CB C 13 29.730 0.38 . 1 . . . . . 66 Q CB . 50443 1 751 . 1 . 1 66 66 GLN CG C 13 33.853 0.38 . 1 . . . . . 66 Q CG . 50443 1 752 . 1 . 1 66 66 GLN N N 15 121.762 0.28 . 1 . . . . . 66 Q N . 50443 1 753 . 1 . 1 66 66 GLN NE2 N 15 111.558 0.28 . 1 . . . . . 66 Q NE2 . 50443 1 754 . 1 . 1 67 67 GLU H H 1 8.549 0.012 . 1 . . . . . 67 E HN . 50443 1 755 . 1 . 1 67 67 GLU HA H 1 4.284 0.012 . 1 . . . . . 67 E HA . 50443 1 756 . 1 . 1 67 67 GLU HB2 H 1 2.054 0.012 . 2 . . . . . 67 E HB1 . 50443 1 757 . 1 . 1 67 67 GLU HB3 H 1 1.959 0.012 . 2 . . . . . 67 E HB2 . 50443 1 758 . 1 . 1 67 67 GLU HG2 H 1 2.269 0.012 . 2 . . . . . 67 E HG1 . 50443 1 759 . 1 . 1 67 67 GLU HG3 H 1 2.252 0.012 . 2 . . . . . 67 E HG2 . 50443 1 760 . 1 . 1 67 67 GLU C C 13 176.276 0.38 . 1 . . . . . 67 E C . 50443 1 761 . 1 . 1 67 67 GLU CA C 13 56.820 0.38 . 1 . . . . . 67 E CA . 50443 1 762 . 1 . 1 67 67 GLU CB C 13 30.170 0.38 . 1 . . . . . 67 E CB . 50443 1 763 . 1 . 1 67 67 GLU CG C 13 36.330 0.38 . 1 . . . . . 67 E CG . 50443 1 764 . 1 . 1 67 67 GLU N N 15 122.414 0.28 . 1 . . . . . 67 E N . 50443 1 765 . 1 . 1 68 68 CYS H H 1 8.411 0.012 . 1 . . . . . 68 C HN . 50443 1 766 . 1 . 1 68 68 CYS HA H 1 4.502 0.012 . 1 . . . . . 68 C HA . 50443 1 767 . 1 . 1 68 68 CYS HB2 H 1 2.917 0.012 . 2 . . . . . 68 C HB1 . 50443 1 768 . 1 . 1 68 68 CYS HB3 H 1 2.917 0.012 . 2 . . . . . 68 C HB2 . 50443 1 769 . 1 . 1 68 68 CYS C C 13 174.286 0.38 . 1 . . . . . 68 C C . 50443 1 770 . 1 . 1 68 68 CYS CA C 13 58.200 0.38 . 1 . . . . . 68 C CA . 50443 1 771 . 1 . 1 68 68 CYS CB C 13 28.260 0.38 . 1 . . . . . 68 C CB . 50443 1 772 . 1 . 1 68 68 CYS N N 15 120.088 0.28 . 1 . . . . . 68 C N . 50443 1 773 . 1 . 1 69 69 ALA H H 1 8.450 0.012 . 1 . . . . . 69 A HN . 50443 1 774 . 1 . 1 69 69 ALA HA H 1 4.292 0.012 . 1 . . . . . 69 A HA . 50443 1 775 . 1 . 1 69 69 ALA HB1 H 1 1.415 0.012 . 1 . . . . . 69 A HB1 . 50443 1 776 . 1 . 1 69 69 ALA HB2 H 1 1.415 0.012 . 1 . . . . . 69 A HB1 . 50443 1 777 . 1 . 1 69 69 ALA HB3 H 1 1.415 0.012 . 1 . . . . . 69 A HB1 . 50443 1 778 . 1 . 1 69 69 ALA C C 13 177.832 0.38 . 1 . . . . . 69 A C . 50443 1 779 . 1 . 1 69 69 ALA CA C 13 52.890 0.38 . 1 . . . . . 69 A CA . 50443 1 780 . 1 . 1 69 69 ALA CB C 13 19.140 0.38 . 1 . . . . . 69 A CB . 50443 1 781 . 1 . 1 69 69 ALA N N 15 126.961 0.28 . 1 . . . . . 69 A N . 50443 1 782 . 1 . 1 70 70 ALA H H 1 8.319 0.012 . 1 . . . . . 70 A HN . 50443 1 783 . 1 . 1 70 70 ALA HA H 1 4.226 0.012 . 1 . . . . . 70 A HA . 50443 1 784 . 1 . 1 70 70 ALA HB1 H 1 1.391 0.012 . 1 . . . . . 70 A HB1 . 50443 1 785 . 1 . 1 70 70 ALA HB2 H 1 1.391 0.012 . 1 . . . . . 70 A HB1 . 50443 1 786 . 1 . 1 70 70 ALA HB3 H 1 1.391 0.012 . 1 . . . . . 70 A HB1 . 50443 1 787 . 1 . 1 70 70 ALA C C 13 177.844 0.38 . 1 . . . . . 70 A C . 50443 1 788 . 1 . 1 70 70 ALA CA C 13 53.130 0.38 . 1 . . . . . 70 A CA . 50443 1 789 . 1 . 1 70 70 ALA CB C 13 19.070 0.38 . 1 . . . . . 70 A CB . 50443 1 790 . 1 . 1 70 70 ALA N N 15 122.981 0.28 . 1 . . . . . 70 A N . 50443 1 791 . 1 . 1 71 71 ASP H H 1 8.172 0.012 . 1 . . . . . 71 D HN . 50443 1 792 . 1 . 1 71 71 ASP HA H 1 4.541 0.012 . 1 . . . . . 71 D HA . 50443 1 793 . 1 . 1 71 71 ASP HB2 H 1 2.671 0.012 . 2 . . . . . 71 D HB1 . 50443 1 794 . 1 . 1 71 71 ASP HB3 H 1 2.671 0.012 . 2 . . . . . 71 D HB2 . 50443 1 795 . 1 . 1 71 71 ASP C C 13 176.252 0.38 . 1 . . . . . 71 D C . 50443 1 796 . 1 . 1 71 71 ASP CA C 13 54.470 0.38 . 1 . . . . . 71 D CA . 50443 1 797 . 1 . 1 71 71 ASP CB C 13 41.110 0.38 . 1 . . . . . 71 D CB . 50443 1 798 . 1 . 1 71 71 ASP N N 15 118.444 0.28 . 1 . . . . . 71 D N . 50443 1 799 . 1 . 1 72 72 ALA H H 1 8.011 0.012 . 1 . . . . . 72 A HN . 50443 1 800 . 1 . 1 72 72 ALA HA H 1 4.275 0.012 . 1 . . . . . 72 A HA . 50443 1 801 . 1 . 1 72 72 ALA HB1 H 1 1.401 0.012 . 1 . . . . . 72 A HB1 . 50443 1 802 . 1 . 1 72 72 ALA HB2 H 1 1.401 0.012 . 1 . . . . . 72 A HB1 . 50443 1 803 . 1 . 1 72 72 ALA HB3 H 1 1.401 0.012 . 1 . . . . . 72 A HB1 . 50443 1 804 . 1 . 1 72 72 ALA C C 13 178.054 0.38 . 1 . . . . . 72 A C . 50443 1 805 . 1 . 1 72 72 ALA CA C 13 52.920 0.38 . 1 . . . . . 72 A CA . 50443 1 806 . 1 . 1 72 72 ALA CB C 13 19.160 0.38 . 1 . . . . . 72 A CB . 50443 1 807 . 1 . 1 72 72 ALA N N 15 123.605 0.28 . 1 . . . . . 72 A N . 50443 1 808 . 1 . 1 73 73 LEU H H 1 8.136 0.012 . 1 . . . . . 73 L HN . 50443 1 809 . 1 . 1 73 73 LEU HA H 1 4.253 0.012 . 1 . . . . . 73 L HA . 50443 1 810 . 1 . 1 73 73 LEU HB2 H 1 1.669 0.012 . 2 . . . . . 73 L HB1 . 50443 1 811 . 1 . 1 73 73 LEU HB3 H 1 1.535 0.012 . 2 . . . . . 73 L HB2 . 50443 1 812 . 1 . 1 73 73 LEU HG H 1 1.595 0.012 . 1 . . . . . 73 L HG . 50443 1 813 . 1 . 1 73 73 LEU HD11 H 1 0.879 0.012 . 2 . . . . . 73 L HD11 . 50443 1 814 . 1 . 1 73 73 LEU HD12 H 1 0.879 0.012 . 2 . . . . . 73 L HD11 . 50443 1 815 . 1 . 1 73 73 LEU HD13 H 1 0.879 0.012 . 2 . . . . . 73 L HD11 . 50443 1 816 . 1 . 1 73 73 LEU HD21 H 1 0.818 0.012 . 2 . . . . . 73 L HD21 . 50443 1 817 . 1 . 1 73 73 LEU HD22 H 1 0.818 0.012 . 2 . . . . . 73 L HD21 . 50443 1 818 . 1 . 1 73 73 LEU HD23 H 1 0.818 0.012 . 2 . . . . . 73 L HD21 . 50443 1 819 . 1 . 1 73 73 LEU C C 13 177.317 0.38 . 1 . . . . . 73 L C . 50443 1 820 . 1 . 1 73 73 LEU CA C 13 55.623 0.38 . 1 . . . . . 73 L CA . 50443 1 821 . 1 . 1 73 73 LEU CB C 13 42.110 0.38 . 1 . . . . . 73 L CB . 50443 1 822 . 1 . 1 73 73 LEU CG C 13 26.964 0.38 . 1 . . . . . 73 L CG . 50443 1 823 . 1 . 1 73 73 LEU CD1 C 13 24.871 0.38 . 1 . . . . . 73 L CD1 . 50443 1 824 . 1 . 1 73 73 LEU CD2 C 13 23.527 0.38 . 1 . . . . . 73 L CD2 . 50443 1 825 . 1 . 1 73 73 LEU N N 15 120.098 0.28 . 1 . . . . . 73 L N . 50443 1 826 . 1 . 1 74 74 ASP H H 1 8.147 0.012 . 1 . . . . . 74 D HN . 50443 1 827 . 1 . 1 74 74 ASP HA H 1 4.581 0.012 . 1 . . . . . 74 D HA . 50443 1 828 . 1 . 1 74 74 ASP HB2 H 1 2.623 0.012 . 2 . . . . . 74 D HB1 . 50443 1 829 . 1 . 1 74 74 ASP HB3 H 1 2.728 0.012 . 2 . . . . . 74 D HB2 . 50443 1 830 . 1 . 1 74 74 ASP C C 13 176.018 0.38 . 1 . . . . . 74 D C . 50443 1 831 . 1 . 1 74 74 ASP CA C 13 54.476 0.38 . 1 . . . . . 74 D CA . 50443 1 832 . 1 . 1 74 74 ASP CB C 13 41.129 0.38 . 1 . . . . . 74 D CB . 50443 1 833 . 1 . 1 74 74 ASP N N 15 119.557 0.28 . 1 . . . . . 74 D N . 50443 1 834 . 1 . 1 75 75 ASN H H 1 8.159 0.012 . 1 . . . . . 75 N HN . 50443 1 835 . 1 . 1 75 75 ASN HA H 1 4.677 0.012 . 1 . . . . . 75 N HA . 50443 1 836 . 1 . 1 75 75 ASN HB2 H 1 2.796 0.012 . 2 . . . . . 75 N HB1 . 50443 1 837 . 1 . 1 75 75 ASN HB3 H 1 2.796 0.012 . 2 . . . . . 75 N HB2 . 50443 1 838 . 1 . 1 75 75 ASN HD21 H 1 7.575 0.012 . 2 . . . . . 75 N HD21 . 50443 1 839 . 1 . 1 75 75 ASN HD22 H 1 6.886 0.012 . 2 . . . . . 75 N HD22 . 50443 1 840 . 1 . 1 75 75 ASN C C 13 175.269 0.38 . 1 . . . . . 75 N C . 50443 1 841 . 1 . 1 75 75 ASN CA C 13 53.360 0.38 . 1 . . . . . 75 N CA . 50443 1 842 . 1 . 1 75 75 ASN CB C 13 38.790 0.38 . 1 . . . . . 75 N CB . 50443 1 843 . 1 . 1 75 75 ASN N N 15 118.732 0.28 . 1 . . . . . 75 N N . 50443 1 844 . 1 . 1 75 75 ASN ND2 N 15 112.489 0.28 . 1 . . . . . 75 N ND2 . 50443 1 845 . 1 . 1 76 76 LYS H H 1 8.235 0.012 . 1 . . . . . 76 K HN . 50443 1 846 . 1 . 1 76 76 LYS HA H 1 4.276 0.012 . 1 . . . . . 76 K HA . 50443 1 847 . 1 . 1 76 76 LYS HB2 H 1 1.795 0.012 . 2 . . . . . 76 K HB1 . 50443 1 848 . 1 . 1 76 76 LYS HB3 H 1 1.795 0.012 . 2 . . . . . 76 K HB2 . 50443 1 849 . 1 . 1 76 76 LYS HG2 H 1 1.347 0.012 . 2 . . . . . 76 K HG1 . 50443 1 850 . 1 . 1 76 76 LYS HG3 H 1 1.425 0.012 . 2 . . . . . 76 K HG2 . 50443 1 851 . 1 . 1 76 76 LYS HD2 H 1 1.629 0.012 . 2 . . . . . 76 K HD1 . 50443 1 852 . 1 . 1 76 76 LYS HD3 H 1 1.629 0.012 . 2 . . . . . 76 K HD2 . 50443 1 853 . 1 . 1 76 76 LYS HE2 H 1 2.955 0.012 . 2 . . . . . 76 K HE1 . 50443 1 854 . 1 . 1 76 76 LYS HE3 H 1 2.955 0.012 . 2 . . . . . 76 K HE2 . 50443 1 855 . 1 . 1 76 76 LYS C C 13 176.744 0.38 . 1 . . . . . 76 K C . 50443 1 856 . 1 . 1 76 76 LYS CA C 13 56.710 0.38 . 1 . . . . . 76 K CA . 50443 1 857 . 1 . 1 76 76 LYS CB C 13 32.736 0.38 . 1 . . . . . 76 K CB . 50443 1 858 . 1 . 1 76 76 LYS CG C 13 24.858 0.38 . 1 . . . . . 76 K CG . 50443 1 859 . 1 . 1 76 76 LYS CD C 13 29.099 0.38 . 1 . . . . . 76 K CD . 50443 1 860 . 1 . 1 76 76 LYS CE C 13 42.146 0.38 . 1 . . . . . 76 K CE . 50443 1 861 . 1 . 1 76 76 LYS N N 15 121.050 0.28 . 1 . . . . . 76 K N . 50443 1 862 . 1 . 1 77 77 VAL H H 1 8.077 0.012 . 1 . . . . . 77 V HN . 50443 1 863 . 1 . 1 77 77 VAL HA H 1 4.024 0.012 . 1 . . . . . 77 V HA . 50443 1 864 . 1 . 1 77 77 VAL HB H 1 2.016 0.012 . 1 . . . . . 77 V HB . 50443 1 865 . 1 . 1 77 77 VAL HG11 H 1 0.869 0.012 . 2 . . . . . 77 V HG11 . 50443 1 866 . 1 . 1 77 77 VAL HG12 H 1 0.869 0.012 . 2 . . . . . 77 V HG11 . 50443 1 867 . 1 . 1 77 77 VAL HG13 H 1 0.869 0.012 . 2 . . . . . 77 V HG11 . 50443 1 868 . 1 . 1 77 77 VAL HG21 H 1 0.824 0.012 . 2 . . . . . 77 V HG21 . 50443 1 869 . 1 . 1 77 77 VAL HG22 H 1 0.824 0.012 . 2 . . . . . 77 V HG21 . 50443 1 870 . 1 . 1 77 77 VAL HG23 H 1 0.824 0.012 . 2 . . . . . 77 V HG21 . 50443 1 871 . 1 . 1 77 77 VAL C C 13 176.217 0.38 . 1 . . . . . 77 V C . 50443 1 872 . 1 . 1 77 77 VAL CA C 13 62.730 0.38 . 1 . . . . . 77 V CA . 50443 1 873 . 1 . 1 77 77 VAL CB C 13 32.620 0.38 . 1 . . . . . 77 V CB . 50443 1 874 . 1 . 1 77 77 VAL CG1 C 13 21.110 0.38 . 1 . . . . . 77 V CG1 . 50443 1 875 . 1 . 1 77 77 VAL CG2 C 13 21.309 0.38 . 1 . . . . . 77 V CG2 . 50443 1 876 . 1 . 1 77 77 VAL N N 15 121.002 0.28 . 1 . . . . . 77 V N . 50443 1 877 . 1 . 1 78 78 GLU H H 1 8.415 0.012 . 1 . . . . . 78 E HN . 50443 1 878 . 1 . 1 78 78 GLU HA H 1 4.247 0.012 . 1 . . . . . 78 E HA . 50443 1 879 . 1 . 1 78 78 GLU HB2 H 1 1.848 0.012 . 2 . . . . . 78 E HB1 . 50443 1 880 . 1 . 1 78 78 GLU HB3 H 1 1.930 0.012 . 2 . . . . . 78 E HB2 . 50443 1 881 . 1 . 1 78 78 GLU HG2 H 1 2.168 0.012 . 2 . . . . . 78 E HG1 . 50443 1 882 . 1 . 1 78 78 GLU HG3 H 1 2.081 0.012 . 2 . . . . . 78 E HG2 . 50443 1 883 . 1 . 1 78 78 GLU C C 13 176.221 0.38 . 1 . . . . . 78 E C . 50443 1 884 . 1 . 1 78 78 GLU CA C 13 56.700 0.38 . 1 . . . . . 78 E CA . 50443 1 885 . 1 . 1 78 78 GLU CB C 13 30.360 0.38 . 1 . . . . . 78 E CB . 50443 1 886 . 1 . 1 78 78 GLU CG C 13 36.169 0.38 . 1 . . . . . 78 E CG . 50443 1 887 . 1 . 1 78 78 GLU N N 15 124.015 0.28 . 1 . . . . . 78 E N . 50443 1 888 . 1 . 1 79 79 PHE H H 1 8.227 0.012 . 1 . . . . . 79 F HN . 50443 1 889 . 1 . 1 79 79 PHE HA H 1 4.557 0.012 . 1 . . . . . 79 F HA . 50443 1 890 . 1 . 1 79 79 PHE HB2 H 1 3.010 0.012 . 2 . . . . . 79 F HB1 . 50443 1 891 . 1 . 1 79 79 PHE HB3 H 1 3.149 0.012 . 2 . . . . . 79 F HB2 . 50443 1 892 . 1 . 1 79 79 PHE HD1 H 1 7.185 0.012 . 3 . . . . . 79 F HD1 . 50443 1 893 . 1 . 1 79 79 PHE C C 13 176.404 0.38 . 1 . . . . . 79 F C . 50443 1 894 . 1 . 1 79 79 PHE CA C 13 58.210 0.38 . 1 . . . . . 79 F CA . 50443 1 895 . 1 . 1 79 79 PHE CB C 13 39.671 0.38 . 1 . . . . . 79 F CB . 50443 1 896 . 1 . 1 79 79 PHE CD1 C 13 131.525 0.38 . 3 . . . . . 79 F CD1 . 50443 1 897 . 1 . 1 79 79 PHE N N 15 120.532 0.28 . 1 . . . . . 79 F N . 50443 1 898 . 1 . 1 80 80 GLY H H 1 8.271 0.012 . 1 . . . . . 80 G HN . 50443 1 899 . 1 . 1 80 80 GLY HA2 H 1 3.845 0.012 . 2 . . . . . 80 G HA1 . 50443 1 900 . 1 . 1 80 80 GLY HA3 H 1 3.845 0.012 . 2 . . . . . 80 G HA2 . 50443 1 901 . 1 . 1 80 80 GLY C C 13 174.637 0.38 . 1 . . . . . 80 G C . 50443 1 902 . 1 . 1 80 80 GLY CA C 13 45.600 0.38 . 1 . . . . . 80 G CA . 50443 1 903 . 1 . 1 80 80 GLY N N 15 109.333 0.28 . 1 . . . . . 80 G N . 50443 1 904 . 1 . 1 81 81 VAL H H 1 7.909 0.012 . 1 . . . . . 81 V HN . 50443 1 905 . 1 . 1 81 81 VAL HA H 1 4.005 0.012 . 1 . . . . . 81 V HA . 50443 1 906 . 1 . 1 81 81 VAL HB H 1 1.978 0.012 . 1 . . . . . 81 V HB . 50443 1 907 . 1 . 1 81 81 VAL HG11 H 1 0.736 0.012 . 2 . . . . . 81 V HG11 . 50443 1 908 . 1 . 1 81 81 VAL HG12 H 1 0.736 0.012 . 2 . . . . . 81 V HG11 . 50443 1 909 . 1 . 1 81 81 VAL HG13 H 1 0.736 0.012 . 2 . . . . . 81 V HG11 . 50443 1 910 . 1 . 1 81 81 VAL HG21 H 1 0.779 0.012 . 2 . . . . . 81 V HG21 . 50443 1 911 . 1 . 1 81 81 VAL HG22 H 1 0.779 0.012 . 2 . . . . . 81 V HG21 . 50443 1 912 . 1 . 1 81 81 VAL HG23 H 1 0.779 0.012 . 2 . . . . . 81 V HG21 . 50443 1 913 . 1 . 1 81 81 VAL C C 13 176.603 0.38 . 1 . . . . . 81 V C . 50443 1 914 . 1 . 1 81 81 VAL CA C 13 63.170 0.38 . 1 . . . . . 81 V CA . 50443 1 915 . 1 . 1 81 81 VAL CB C 13 32.250 0.38 . 1 . . . . . 81 V CB . 50443 1 916 . 1 . 1 81 81 VAL CG1 C 13 21.041 0.38 . 1 . . . . . 81 V CG1 . 50443 1 917 . 1 . 1 81 81 VAL CG2 C 13 20.527 0.38 . 1 . . . . . 81 V CG2 . 50443 1 918 . 1 . 1 81 81 VAL N N 15 119.116 0.28 . 1 . . . . . 81 V N . 50443 1 919 . 1 . 1 82 82 TRP H H 1 8.150 0.012 . 1 . . . . . 82 W HN . 50443 1 920 . 1 . 1 82 82 TRP HA H 1 4.615 0.012 . 1 . . . . . 82 W HA . 50443 1 921 . 1 . 1 82 82 TRP HB2 H 1 3.166 0.012 . 2 . . . . . 82 W HB1 . 50443 1 922 . 1 . 1 82 82 TRP HB3 H 1 3.347 0.012 . 2 . . . . . 82 W HB2 . 50443 1 923 . 1 . 1 82 82 TRP HD1 H 1 7.164 0.012 . 1 . . . . . 82 W HD1 . 50443 1 924 . 1 . 1 82 82 TRP HE1 H 1 10.101 0.012 . 1 . . . . . 82 W HE1 . 50443 1 925 . 1 . 1 82 82 TRP HE3 H 1 7.523 0.012 . 1 . . . . . 82 W HE3 . 50443 1 926 . 1 . 1 82 82 TRP HZ2 H 1 7.299 0.012 . 1 . . . . . 82 W HZ2 . 50443 1 927 . 1 . 1 82 82 TRP HZ3 H 1 6.956 0.012 . 1 . . . . . 82 W HZ3 . 50443 1 928 . 1 . 1 82 82 TRP C C 13 177.108 0.38 . 1 . . . . . 82 W C . 50443 1 929 . 1 . 1 82 82 TRP CA C 13 57.730 0.38 . 1 . . . . . 82 W CA . 50443 1 930 . 1 . 1 82 82 TRP CB C 13 29.470 0.38 . 1 . . . . . 82 W CB . 50443 1 931 . 1 . 1 82 82 TRP CD1 C 13 127.303 0.38 . 1 . . . . . 82 W CD1 . 50443 1 932 . 1 . 1 82 82 TRP CE3 C 13 120.761 0.38 . 1 . . . . . 82 W CE3 . 50443 1 933 . 1 . 1 82 82 TRP CZ2 C 13 114.415 0.38 . 1 . . . . . 82 W CZ2 . 50443 1 934 . 1 . 1 82 82 TRP CZ3 C 13 121.816 0.38 . 1 . . . . . 82 W CZ3 . 50443 1 935 . 1 . 1 82 82 TRP N N 15 122.382 0.28 . 1 . . . . . 82 W N . 50443 1 936 . 1 . 1 82 82 TRP NE1 N 15 129.096 0.28 . 1 . . . . . 82 W NE1 . 50443 1 937 . 1 . 1 83 83 GLY H H 1 8.219 0.012 . 1 . . . . . 83 G HN . 50443 1 938 . 1 . 1 83 83 GLY HA2 H 1 3.770 0.012 . 2 . . . . . 83 G HA1 . 50443 1 939 . 1 . 1 83 83 GLY HA3 H 1 3.770 0.012 . 2 . . . . . 83 G HA2 . 50443 1 940 . 1 . 1 83 83 GLY C C 13 174.549 0.38 . 1 . . . . . 83 G C . 50443 1 941 . 1 . 1 83 83 GLY CA C 13 46.240 0.38 . 1 . . . . . 83 G CA . 50443 1 942 . 1 . 1 83 83 GLY N N 15 108.350 0.28 . 1 . . . . . 83 G N . 50443 1 943 . 1 . 1 84 84 GLY H H 1 8.019 0.012 . 1 . . . . . 84 G HN . 50443 1 944 . 1 . 1 84 84 GLY HA2 H 1 3.917 0.012 . 2 . . . . . 84 G HA1 . 50443 1 945 . 1 . 1 84 84 GLY HA3 H 1 3.836 0.012 . 2 . . . . . 84 G HA2 . 50443 1 946 . 1 . 1 84 84 GLY C C 13 174.141 0.38 . 1 . . . . . 84 G C . 50443 1 947 . 1 . 1 84 84 GLY CA C 13 45.220 0.38 . 1 . . . . . 84 G CA . 50443 1 948 . 1 . 1 84 84 GLY N N 15 108.156 0.28 . 1 . . . . . 84 G N . 50443 1 949 . 1 . 1 85 85 MET H H 1 7.688 0.012 . 1 . . . . . 85 M HN . 50443 1 950 . 1 . 1 85 85 MET HA H 1 4.561 0.012 . 1 . . . . . 85 M HA . 50443 1 951 . 1 . 1 85 85 MET HB2 H 1 2.000 0.012 . 2 . . . . . 85 M HB1 . 50443 1 952 . 1 . 1 85 85 MET HB3 H 1 2.000 0.012 . 2 . . . . . 85 M HB2 . 50443 1 953 . 1 . 1 85 85 MET HG2 H 1 2.589 0.012 . 2 . . . . . 85 M HG1 . 50443 1 954 . 1 . 1 85 85 MET HG3 H 1 2.457 0.012 . 2 . . . . . 85 M HG2 . 50443 1 955 . 1 . 1 85 85 MET HE1 H 1 1.968 0.012 . 1 . . . . . 85 M HE1 . 50443 1 956 . 1 . 1 85 85 MET HE2 H 1 1.968 0.012 . 1 . . . . . 85 M HE1 . 50443 1 957 . 1 . 1 85 85 MET HE3 H 1 1.968 0.012 . 1 . . . . . 85 M HE1 . 50443 1 958 . 1 . 1 85 85 MET C C 13 176.575 0.38 . 1 . . . . . 85 M C . 50443 1 959 . 1 . 1 85 85 MET CA C 13 55.910 0.38 . 1 . . . . . 85 M CA . 50443 1 960 . 1 . 1 85 85 MET CB C 13 34.800 0.38 . 1 . . . . . 85 M CB . 50443 1 961 . 1 . 1 85 85 MET CG C 13 32.307 0.38 . 1 . . . . . 85 M CG . 50443 1 962 . 1 . 1 85 85 MET CE C 13 17.514 0.38 . 1 . . . . . 85 M CE . 50443 1 963 . 1 . 1 85 85 MET N N 15 119.598 0.28 . 1 . . . . . 85 M N . 50443 1 964 . 1 . 1 86 86 THR H H 1 8.471 0.012 . 1 . . . . . 86 T HN . 50443 1 965 . 1 . 1 86 86 THR HA H 1 4.429 0.012 . 1 . . . . . 86 T HA . 50443 1 966 . 1 . 1 86 86 THR HB H 1 4.666 0.012 . 1 . . . . . 86 T HB . 50443 1 967 . 1 . 1 86 86 THR HG21 H 1 1.289 0.012 . 1 . . . . . 86 T HG21 . 50443 1 968 . 1 . 1 86 86 THR HG22 H 1 1.289 0.012 . 1 . . . . . 86 T HG21 . 50443 1 969 . 1 . 1 86 86 THR HG23 H 1 1.289 0.012 . 1 . . . . . 86 T HG21 . 50443 1 970 . 1 . 1 86 86 THR C C 13 175.438 0.38 . 1 . . . . . 86 T C . 50443 1 971 . 1 . 1 86 86 THR CA C 13 60.980 0.38 . 1 . . . . . 86 T CA . 50443 1 972 . 1 . 1 86 86 THR CB C 13 70.940 0.38 . 1 . . . . . 86 T CB . 50443 1 973 . 1 . 1 86 86 THR CG2 C 13 21.774 0.38 . 1 . . . . . 86 T CG2 . 50443 1 974 . 1 . 1 86 86 THR N N 15 113.324 0.28 . 1 . . . . . 86 T N . 50443 1 975 . 1 . 1 87 87 GLU H H 1 8.855 0.012 . 1 . . . . . 87 E HN . 50443 1 976 . 1 . 1 87 87 GLU HA H 1 3.939 0.012 . 1 . . . . . 87 E HA . 50443 1 977 . 1 . 1 87 87 GLU HB2 H 1 2.074 0.012 . 2 . . . . . 87 E HB1 . 50443 1 978 . 1 . 1 87 87 GLU HB3 H 1 1.987 0.012 . 2 . . . . . 87 E HB2 . 50443 1 979 . 1 . 1 87 87 GLU HG2 H 1 2.259 0.012 . 2 . . . . . 87 E HG1 . 50443 1 980 . 1 . 1 87 87 GLU HG3 H 1 2.259 0.012 . 2 . . . . . 87 E HG2 . 50443 1 981 . 1 . 1 87 87 GLU C C 13 178.504 0.38 . 1 . . . . . 87 E C . 50443 1 982 . 1 . 1 87 87 GLU CA C 13 59.617 0.38 . 1 . . . . . 87 E CA . 50443 1 983 . 1 . 1 87 87 GLU CB C 13 29.010 0.38 . 1 . . . . . 87 E CB . 50443 1 984 . 1 . 1 87 87 GLU CG C 13 35.750 0.38 . 1 . . . . . 87 E CG . 50443 1 985 . 1 . 1 87 87 GLU N N 15 122.244 0.28 . 1 . . . . . 87 E N . 50443 1 986 . 1 . 1 88 88 ARG H H 1 8.346 0.012 . 1 . . . . . 88 R HN . 50443 1 987 . 1 . 1 88 88 ARG HA H 1 3.898 0.012 . 1 . . . . . 88 R HA . 50443 1 988 . 1 . 1 88 88 ARG HB2 H 1 1.846 0.012 . 2 . . . . . 88 R HB1 . 50443 1 989 . 1 . 1 88 88 ARG HB3 H 1 1.741 0.012 . 2 . . . . . 88 R HB2 . 50443 1 990 . 1 . 1 88 88 ARG HG2 H 1 1.582 0.012 . 2 . . . . . 88 R HG1 . 50443 1 991 . 1 . 1 88 88 ARG HG3 H 1 1.582 0.012 . 2 . . . . . 88 R HG2 . 50443 1 992 . 1 . 1 88 88 ARG HD2 H 1 3.177 0.012 . 2 . . . . . 88 R HD1 . 50443 1 993 . 1 . 1 88 88 ARG HD3 H 1 3.177 0.012 . 2 . . . . . 88 R HD2 . 50443 1 994 . 1 . 1 88 88 ARG C C 13 179.327 0.38 . 1 . . . . . 88 R C . 50443 1 995 . 1 . 1 88 88 ARG CA C 13 59.620 0.38 . 1 . . . . . 88 R CA . 50443 1 996 . 1 . 1 88 88 ARG CB C 13 30.130 0.38 . 1 . . . . . 88 R CB . 50443 1 997 . 1 . 1 88 88 ARG CG C 13 27.526 0.38 . 1 . . . . . 88 R CG . 50443 1 998 . 1 . 1 88 88 ARG CD C 13 43.441 0.38 . 1 . . . . . 88 R CD . 50443 1 999 . 1 . 1 88 88 ARG N N 15 118.281 0.28 . 1 . . . . . 88 R N . 50443 1 1000 . 1 . 1 89 89 GLN H H 1 7.665 0.012 . 1 . . . . . 89 Q HN . 50443 1 1001 . 1 . 1 89 89 GLN HA H 1 4.030 0.012 . 1 . . . . . 89 Q HA . 50443 1 1002 . 1 . 1 89 89 GLN HB2 H 1 1.970 0.012 . 2 . . . . . 89 Q HB1 . 50443 1 1003 . 1 . 1 89 89 GLN HB3 H 1 2.260 0.012 . 2 . . . . . 89 Q HB2 . 50443 1 1004 . 1 . 1 89 89 GLN HG2 H 1 2.395 0.012 . 2 . . . . . 89 Q HG1 . 50443 1 1005 . 1 . 1 89 89 GLN HG3 H 1 2.395 0.012 . 2 . . . . . 89 Q HG2 . 50443 1 1006 . 1 . 1 89 89 GLN HE21 H 1 7.476 0.012 . 2 . . . . . 89 Q HE21 . 50443 1 1007 . 1 . 1 89 89 GLN HE22 H 1 6.863 0.012 . 2 . . . . . 89 Q HE22 . 50443 1 1008 . 1 . 1 89 89 GLN C C 13 178.545 0.38 . 1 . . . . . 89 Q C . 50443 1 1009 . 1 . 1 89 89 GLN CA C 13 58.556 0.38 . 1 . . . . . 89 Q CA . 50443 1 1010 . 1 . 1 89 89 GLN CB C 13 28.870 0.38 . 1 . . . . . 89 Q CB . 50443 1 1011 . 1 . 1 89 89 GLN CG C 13 34.543 0.38 . 1 . . . . . 89 Q CG . 50443 1 1012 . 1 . 1 89 89 GLN N N 15 119.548 0.28 . 1 . . . . . 89 Q N . 50443 1 1013 . 1 . 1 89 89 GLN NE2 N 15 111.268 0.28 . 1 . . . . . 89 Q NE2 . 50443 1 1014 . 1 . 1 90 90 ARG H H 1 8.362 0.012 . 1 . . . . . 90 R HN . 50443 1 1015 . 1 . 1 90 90 ARG HA H 1 3.744 0.012 . 1 . . . . . 90 R HA . 50443 1 1016 . 1 . 1 90 90 ARG HB2 H 1 1.571 0.012 . 2 . . . . . 90 R HB1 . 50443 1 1017 . 1 . 1 90 90 ARG HB3 H 1 1.544 0.012 . 2 . . . . . 90 R HB2 . 50443 1 1018 . 1 . 1 90 90 ARG HG2 H 1 0.685 0.012 . 2 . . . . . 90 R HG1 . 50443 1 1019 . 1 . 1 90 90 ARG HG3 H 1 1.084 0.012 . 2 . . . . . 90 R HG2 . 50443 1 1020 . 1 . 1 90 90 ARG HD2 H 1 2.472 0.012 . 2 . . . . . 90 R HD1 . 50443 1 1021 . 1 . 1 90 90 ARG HD3 H 1 2.415 0.012 . 2 . . . . . 90 R HD2 . 50443 1 1022 . 1 . 1 90 90 ARG C C 13 178.048 0.38 . 1 . . . . . 90 R C . 50443 1 1023 . 1 . 1 90 90 ARG CA C 13 59.710 0.38 . 1 . . . . . 90 R CA . 50443 1 1024 . 1 . 1 90 90 ARG CB C 13 30.422 0.38 . 1 . . . . . 90 R CB . 50443 1 1025 . 1 . 1 90 90 ARG CG C 13 27.503 0.38 . 1 . . . . . 90 R CG . 50443 1 1026 . 1 . 1 90 90 ARG CD C 13 43.152 0.38 . 1 . . . . . 90 R CD . 50443 1 1027 . 1 . 1 90 90 ARG N N 15 120.903 0.28 . 1 . . . . . 90 R N . 50443 1 1028 . 1 . 1 91 91 ARG H H 1 8.237 0.012 . 1 . . . . . 91 R HN . 50443 1 1029 . 1 . 1 91 91 ARG HA H 1 3.893 0.012 . 1 . . . . . 91 R HA . 50443 1 1030 . 1 . 1 91 91 ARG HB2 H 1 1.816 0.012 . 2 . . . . . 91 R HB1 . 50443 1 1031 . 1 . 1 91 91 ARG HB3 H 1 1.816 0.012 . 2 . . . . . 91 R HB2 . 50443 1 1032 . 1 . 1 91 91 ARG HG2 H 1 1.580 0.012 . 2 . . . . . 91 R HG1 . 50443 1 1033 . 1 . 1 91 91 ARG HG3 H 1 1.810 0.012 . 2 . . . . . 91 R HG2 . 50443 1 1034 . 1 . 1 91 91 ARG HD2 H 1 3.179 0.012 . 2 . . . . . 91 R HD1 . 50443 1 1035 . 1 . 1 91 91 ARG HD3 H 1 3.096 0.012 . 2 . . . . . 91 R HD2 . 50443 1 1036 . 1 . 1 91 91 ARG C C 13 178.812 0.38 . 1 . . . . . 91 R C . 50443 1 1037 . 1 . 1 91 91 ARG CA C 13 59.380 0.38 . 1 . . . . . 91 R CA . 50443 1 1038 . 1 . 1 91 91 ARG CB C 13 30.020 0.38 . 1 . . . . . 91 R CB . 50443 1 1039 . 1 . 1 91 91 ARG CG C 13 27.790 0.38 . 1 . . . . . 91 R CG . 50443 1 1040 . 1 . 1 91 91 ARG CD C 13 43.438 0.38 . 1 . . . . . 91 R CD . 50443 1 1041 . 1 . 1 91 91 ARG N N 15 117.326 0.28 . 1 . . . . . 91 R N . 50443 1 1042 . 1 . 1 92 92 ALA H H 1 7.647 0.012 . 1 . . . . . 92 A HN . 50443 1 1043 . 1 . 1 92 92 ALA HA H 1 4.140 0.012 . 1 . . . . . 92 A HA . 50443 1 1044 . 1 . 1 92 92 ALA HB1 H 1 1.479 0.012 . 1 . . . . . 92 A HB1 . 50443 1 1045 . 1 . 1 92 92 ALA HB2 H 1 1.479 0.012 . 1 . . . . . 92 A HB1 . 50443 1 1046 . 1 . 1 92 92 ALA HB3 H 1 1.479 0.012 . 1 . . . . . 92 A HB1 . 50443 1 1047 . 1 . 1 92 92 ALA C C 13 179.967 0.38 . 1 . . . . . 92 A C . 50443 1 1048 . 1 . 1 92 92 ALA CA C 13 54.820 0.38 . 1 . . . . . 92 A CA . 50443 1 1049 . 1 . 1 92 92 ALA CB C 13 18.140 0.38 . 1 . . . . . 92 A CB . 50443 1 1050 . 1 . 1 92 92 ALA N N 15 121.223 0.28 . 1 . . . . . 92 A N . 50443 1 1051 . 1 . 1 93 93 LEU H H 1 7.826 0.012 . 1 . . . . . 93 L HN . 50443 1 1052 . 1 . 1 93 93 LEU HA H 1 4.180 0.012 . 1 . . . . . 93 L HA . 50443 1 1053 . 1 . 1 93 93 LEU HB2 H 1 1.677 0.012 . 2 . . . . . 93 L HB1 . 50443 1 1054 . 1 . 1 93 93 LEU HB3 H 1 1.750 0.012 . 2 . . . . . 93 L HB2 . 50443 1 1055 . 1 . 1 93 93 LEU HG H 1 1.685 0.012 . 1 . . . . . 93 L HG . 50443 1 1056 . 1 . 1 93 93 LEU HD11 H 1 0.847 0.012 . 2 . . . . . 93 L HD11 . 50443 1 1057 . 1 . 1 93 93 LEU HD12 H 1 0.847 0.012 . 2 . . . . . 93 L HD11 . 50443 1 1058 . 1 . 1 93 93 LEU HD13 H 1 0.847 0.012 . 2 . . . . . 93 L HD11 . 50443 1 1059 . 1 . 1 93 93 LEU HD21 H 1 0.903 0.012 . 2 . . . . . 93 L HD21 . 50443 1 1060 . 1 . 1 93 93 LEU HD22 H 1 0.903 0.012 . 2 . . . . . 93 L HD21 . 50443 1 1061 . 1 . 1 93 93 LEU HD23 H 1 0.903 0.012 . 2 . . . . . 93 L HD21 . 50443 1 1062 . 1 . 1 93 93 LEU C C 13 179.077 0.38 . 1 . . . . . 93 L C . 50443 1 1063 . 1 . 1 93 93 LEU CA C 13 57.800 0.38 . 1 . . . . . 93 L CA . 50443 1 1064 . 1 . 1 93 93 LEU CB C 13 41.984 0.38 . 1 . . . . . 93 L CB . 50443 1 1065 . 1 . 1 93 93 LEU CG C 13 27.338 0.38 . 1 . . . . . 93 L CG . 50443 1 1066 . 1 . 1 93 93 LEU CD1 C 13 24.364 0.38 . 1 . . . . . 93 L CD1 . 50443 1 1067 . 1 . 1 93 93 LEU CD2 C 13 25.041 0.38 . 1 . . . . . 93 L CD2 . 50443 1 1068 . 1 . 1 93 93 LEU N N 15 120.139 0.28 . 1 . . . . . 93 L N . 50443 1 1069 . 1 . 1 94 94 LEU H H 1 7.998 0.012 . 1 . . . . . 94 L HN . 50443 1 1070 . 1 . 1 94 94 LEU HA H 1 4.058 0.012 . 1 . . . . . 94 L HA . 50443 1 1071 . 1 . 1 94 94 LEU HB2 H 1 1.559 0.012 . 2 . . . . . 94 L HB1 . 50443 1 1072 . 1 . 1 94 94 LEU HB3 H 1 1.744 0.012 . 2 . . . . . 94 L HB2 . 50443 1 1073 . 1 . 1 94 94 LEU HG H 1 1.757 0.012 . 1 . . . . . 94 L HG . 50443 1 1074 . 1 . 1 94 94 LEU HD11 H 1 0.822 0.012 . 2 . . . . . 94 L HD11 . 50443 1 1075 . 1 . 1 94 94 LEU HD12 H 1 0.822 0.012 . 2 . . . . . 94 L HD11 . 50443 1 1076 . 1 . 1 94 94 LEU HD13 H 1 0.822 0.012 . 2 . . . . . 94 L HD11 . 50443 1 1077 . 1 . 1 94 94 LEU HD21 H 1 0.792 0.012 . 2 . . . . . 94 L HD21 . 50443 1 1078 . 1 . 1 94 94 LEU HD22 H 1 0.792 0.012 . 2 . . . . . 94 L HD21 . 50443 1 1079 . 1 . 1 94 94 LEU HD23 H 1 0.792 0.012 . 2 . . . . . 94 L HD21 . 50443 1 1080 . 1 . 1 94 94 LEU C C 13 179.203 0.38 . 1 . . . . . 94 L C . 50443 1 1081 . 1 . 1 94 94 LEU CA C 13 57.150 0.38 . 1 . . . . . 94 L CA . 50443 1 1082 . 1 . 1 94 94 LEU CB C 13 41.610 0.38 . 1 . . . . . 94 L CB . 50443 1 1083 . 1 . 1 94 94 LEU CG C 13 27.278 0.38 . 1 . . . . . 94 L CG . 50443 1 1084 . 1 . 1 94 94 LEU CD1 C 13 25.300 0.38 . 1 . . . . . 94 L CD1 . 50443 1 1085 . 1 . 1 94 94 LEU CD2 C 13 23.407 0.38 . 1 . . . . . 94 L CD2 . 50443 1 1086 . 1 . 1 94 94 LEU N N 15 118.864 0.28 . 1 . . . . . 94 L N . 50443 1 1087 . 1 . 1 95 95 LYS H H 1 7.675 0.012 . 1 . . . . . 95 K HN . 50443 1 1088 . 1 . 1 95 95 LYS HA H 1 4.087 0.012 . 1 . . . . . 95 K HA . 50443 1 1089 . 1 . 1 95 95 LYS HB2 H 1 1.892 0.012 . 2 . . . . . 95 K HB1 . 50443 1 1090 . 1 . 1 95 95 LYS HB3 H 1 1.892 0.012 . 2 . . . . . 95 K HB2 . 50443 1 1091 . 1 . 1 95 95 LYS HG2 H 1 1.457 0.012 . 2 . . . . . 95 K HG1 . 50443 1 1092 . 1 . 1 95 95 LYS HG3 H 1 1.524 0.012 . 2 . . . . . 95 K HG2 . 50443 1 1093 . 1 . 1 95 95 LYS HD2 H 1 1.682 0.012 . 2 . . . . . 95 K HD1 . 50443 1 1094 . 1 . 1 95 95 LYS HD3 H 1 1.682 0.012 . 2 . . . . . 95 K HD2 . 50443 1 1095 . 1 . 1 95 95 LYS HE2 H 1 2.971 0.012 . 2 . . . . . 95 K HE1 . 50443 1 1096 . 1 . 1 95 95 LYS HE3 H 1 2.971 0.012 . 2 . . . . . 95 K HE2 . 50443 1 1097 . 1 . 1 95 95 LYS C C 13 177.763 0.38 . 1 . . . . . 95 K C . 50443 1 1098 . 1 . 1 95 95 LYS CA C 13 58.100 0.38 . 1 . . . . . 95 K CA . 50443 1 1099 . 1 . 1 95 95 LYS CB C 13 32.510 0.38 . 1 . . . . . 95 K CB . 50443 1 1100 . 1 . 1 95 95 LYS CG C 13 25.107 0.38 . 1 . . . . . 95 K CG . 50443 1 1101 . 1 . 1 95 95 LYS CD C 13 29.108 0.38 . 1 . . . . . 95 K CD . 50443 1 1102 . 1 . 1 95 95 LYS CE C 13 42.161 0.38 . 1 . . . . . 95 K CE . 50443 1 1103 . 1 . 1 95 95 LYS N N 15 118.256 0.28 . 1 . . . . . 95 K N . 50443 1 1104 . 1 . 1 96 96 GLN H H 1 7.653 0.012 . 1 . . . . . 96 Q HN . 50443 1 1105 . 1 . 1 96 96 GLN HA H 1 4.149 0.012 . 1 . . . . . 96 Q HA . 50443 1 1106 . 1 . 1 96 96 GLN HB2 H 1 1.974 0.012 . 2 . . . . . 96 Q HB1 . 50443 1 1107 . 1 . 1 96 96 GLN HB3 H 1 2.043 0.012 . 2 . . . . . 96 Q HB2 . 50443 1 1108 . 1 . 1 96 96 GLN HG2 H 1 2.394 0.012 . 2 . . . . . 96 Q HG1 . 50443 1 1109 . 1 . 1 96 96 GLN HG3 H 1 2.261 0.012 . 2 . . . . . 96 Q HG2 . 50443 1 1110 . 1 . 1 96 96 GLN HE21 H 1 7.415 0.012 . 2 . . . . . 96 Q HE21 . 50443 1 1111 . 1 . 1 96 96 GLN HE22 H 1 6.851 0.012 . 2 . . . . . 96 Q HE22 . 50443 1 1112 . 1 . 1 96 96 GLN C C 13 175.506 0.38 . 1 . . . . . 96 Q C . 50443 1 1113 . 1 . 1 96 96 GLN CA C 13 56.540 0.38 . 1 . . . . . 96 Q CA . 50443 1 1114 . 1 . 1 96 96 GLN CB C 13 29.863 0.38 . 1 . . . . . 96 Q CB . 50443 1 1115 . 1 . 1 96 96 GLN CG C 13 34.086 0.38 . 1 . . . . . 96 Q CG . 50443 1 1116 . 1 . 1 96 96 GLN N N 15 116.473 0.28 . 1 . . . . . 96 Q N . 50443 1 1117 . 1 . 1 96 96 GLN NE2 N 15 111.558 0.28 . 1 . . . . . 96 Q NE2 . 50443 1 1118 . 1 . 1 97 97 HIS H H 1 8.019 0.012 . 1 . . . . . 97 H HN . 50443 1 1119 . 1 . 1 97 97 HIS HA H 1 5.152 0.012 . 1 . . . . . 97 H HA . 50443 1 1120 . 1 . 1 97 97 HIS HB2 H 1 3.147 0.012 . 2 . . . . . 97 H HB1 . 50443 1 1121 . 1 . 1 97 97 HIS HB3 H 1 3.037 0.012 . 2 . . . . . 97 H HB2 . 50443 1 1122 . 1 . 1 97 97 HIS HD2 H 1 7.057 0.012 . 1 . . . . . 97 H HD2 . 50443 1 1123 . 1 . 1 97 97 HIS C C 13 172.319 0.38 . 1 . . . . . 97 H C . 50443 1 1124 . 1 . 1 97 97 HIS CA C 13 53.769 0.38 . 1 . . . . . 97 H CA . 50443 1 1125 . 1 . 1 97 97 HIS CB C 13 29.710 0.38 . 1 . . . . . 97 H CB . 50443 1 1126 . 1 . 1 97 97 HIS CD2 C 13 120.128 0.38 . 1 . . . . . 97 H CD2 . 50443 1 1127 . 1 . 1 97 97 HIS N N 15 117.368 0.28 . 1 . . . . . 97 H N . 50443 1 1128 . 1 . 1 98 98 PRO HA H 1 4.532 0.012 . 1 . . . . . 98 P HA . 50443 1 1129 . 1 . 1 98 98 PRO HB2 H 1 2.003 0.012 . 2 . . . . . 98 P HB1 . 50443 1 1130 . 1 . 1 98 98 PRO HB3 H 1 2.353 0.012 . 2 . . . . . 98 P HB2 . 50443 1 1131 . 1 . 1 98 98 PRO HG2 H 1 2.012 0.012 . 2 . . . . . 98 P HG1 . 50443 1 1132 . 1 . 1 98 98 PRO HG3 H 1 1.992 0.012 . 2 . . . . . 98 P HG2 . 50443 1 1133 . 1 . 1 98 98 PRO HD2 H 1 3.633 0.012 . 2 . . . . . 98 P HD1 . 50443 1 1134 . 1 . 1 98 98 PRO HD3 H 1 3.448 0.012 . 2 . . . . . 98 P HD2 . 50443 1 1135 . 1 . 1 98 98 PRO C C 13 177.109 0.38 . 1 . . . . . 98 P C . 50443 1 1136 . 1 . 1 98 98 PRO CA C 13 64.263 0.38 . 1 . . . . . 98 P CA . 50443 1 1137 . 1 . 1 98 98 PRO CB C 13 31.854 0.38 . 1 . . . . . 98 P CB . 50443 1 1138 . 1 . 1 98 98 PRO CG C 13 27.188 0.38 . 1 . . . . . 98 P CG . 50443 1 1139 . 1 . 1 98 98 PRO CD C 13 50.379 0.38 . 1 . . . . . 98 P CD . 50443 1 1140 . 1 . 1 99 99 GLU H H 1 9.550 0.012 . 1 . . . . . 99 E HN . 50443 1 1141 . 1 . 1 99 99 GLU HA H 1 4.338 0.012 . 1 . . . . . 99 E HA . 50443 1 1142 . 1 . 1 99 99 GLU HB2 H 1 2.091 0.012 . 2 . . . . . 99 E HB1 . 50443 1 1143 . 1 . 1 99 99 GLU HB3 H 1 2.040 0.012 . 2 . . . . . 99 E HB2 . 50443 1 1144 . 1 . 1 99 99 GLU HG2 H 1 2.175 0.012 . 2 . . . . . 99 E HG1 . 50443 1 1145 . 1 . 1 99 99 GLU HG3 H 1 2.446 0.012 . 2 . . . . . 99 E HG2 . 50443 1 1146 . 1 . 1 99 99 GLU C C 13 176.656 0.38 . 1 . . . . . 99 E C . 50443 1 1147 . 1 . 1 99 99 GLU CA C 13 57.101 0.38 . 1 . . . . . 99 E CA . 50443 1 1148 . 1 . 1 99 99 GLU CB C 13 28.610 0.38 . 1 . . . . . 99 E CB . 50443 1 1149 . 1 . 1 99 99 GLU CG C 13 35.892 0.38 . 1 . . . . . 99 E CG . 50443 1 1150 . 1 . 1 99 99 GLU N N 15 119.712 0.28 . 1 . . . . . 99 E N . 50443 1 1151 . 1 . 1 100 100 VAL H H 1 7.799 0.012 . 1 . . . . . 100 V HN . 50443 1 1152 . 1 . 1 100 100 VAL HA H 1 4.088 0.012 . 1 . . . . . 100 V HA . 50443 1 1153 . 1 . 1 100 100 VAL HB H 1 2.052 0.012 . 1 . . . . . 100 V HB . 50443 1 1154 . 1 . 1 100 100 VAL HG11 H 1 0.628 0.012 . 2 . . . . . 100 V HG11 . 50443 1 1155 . 1 . 1 100 100 VAL HG12 H 1 0.628 0.012 . 2 . . . . . 100 V HG11 . 50443 1 1156 . 1 . 1 100 100 VAL HG13 H 1 0.628 0.012 . 2 . . . . . 100 V HG11 . 50443 1 1157 . 1 . 1 100 100 VAL HG21 H 1 0.826 0.012 . 2 . . . . . 100 V HG21 . 50443 1 1158 . 1 . 1 100 100 VAL HG22 H 1 0.826 0.012 . 2 . . . . . 100 V HG21 . 50443 1 1159 . 1 . 1 100 100 VAL HG23 H 1 0.826 0.012 . 2 . . . . . 100 V HG21 . 50443 1 1160 . 1 . 1 100 100 VAL C C 13 176.163 0.38 . 1 . . . . . 100 V C . 50443 1 1161 . 1 . 1 100 100 VAL CA C 13 62.539 0.38 . 1 . . . . . 100 V CA . 50443 1 1162 . 1 . 1 100 100 VAL CB C 13 32.352 0.38 . 1 . . . . . 100 V CB . 50443 1 1163 . 1 . 1 100 100 VAL CG1 C 13 21.599 0.38 . 1 . . . . . 100 V CG1 . 50443 1 1164 . 1 . 1 100 100 VAL CG2 C 13 21.387 0.38 . 1 . . . . . 100 V CG2 . 50443 1 1165 . 1 . 1 100 100 VAL N N 15 120.998 0.28 . 1 . . . . . 100 V N . 50443 1 1166 . 1 . 1 101 101 VAL H H 1 8.318 0.012 . 1 . . . . . 101 V HN . 50443 1 1167 . 1 . 1 101 101 VAL HA H 1 4.171 0.012 . 1 . . . . . 101 V HA . 50443 1 1168 . 1 . 1 101 101 VAL HB H 1 2.120 0.012 . 1 . . . . . 101 V HB . 50443 1 1169 . 1 . 1 101 101 VAL HG11 H 1 0.917 0.012 . 2 . . . . . 101 V HG11 . 50443 1 1170 . 1 . 1 101 101 VAL HG12 H 1 0.917 0.012 . 2 . . . . . 101 V HG11 . 50443 1 1171 . 1 . 1 101 101 VAL HG13 H 1 0.917 0.012 . 2 . . . . . 101 V HG11 . 50443 1 1172 . 1 . 1 101 101 VAL HG21 H 1 0.896 0.012 . 2 . . . . . 101 V HG21 . 50443 1 1173 . 1 . 1 101 101 VAL HG22 H 1 0.896 0.012 . 2 . . . . . 101 V HG21 . 50443 1 1174 . 1 . 1 101 101 VAL HG23 H 1 0.896 0.012 . 2 . . . . . 101 V HG21 . 50443 1 1175 . 1 . 1 101 101 VAL C C 13 176.149 0.38 . 1 . . . . . 101 V C . 50443 1 1176 . 1 . 1 101 101 VAL CA C 13 62.870 0.38 . 1 . . . . . 101 V CA . 50443 1 1177 . 1 . 1 101 101 VAL CB C 13 32.780 0.38 . 1 . . . . . 101 V CB . 50443 1 1178 . 1 . 1 101 101 VAL CG1 C 13 20.334 0.38 . 1 . . . . . 101 V CG1 . 50443 1 1179 . 1 . 1 101 101 VAL CG2 C 13 21.174 0.38 . 1 . . . . . 101 V CG2 . 50443 1 1180 . 1 . 1 101 101 VAL N N 15 121.117 0.28 . 1 . . . . . 101 V N . 50443 1 1181 . 1 . 1 102 102 SER H H 1 7.927 0.012 . 1 . . . . . 102 S HN . 50443 1 1182 . 1 . 1 102 102 SER HA H 1 4.533 0.012 . 1 . . . . . 102 S HA . 50443 1 1183 . 1 . 1 102 102 SER HB2 H 1 3.925 0.012 . 2 . . . . . 102 S HB1 . 50443 1 1184 . 1 . 1 102 102 SER HB3 H 1 4.008 0.012 . 2 . . . . . 102 S HB2 . 50443 1 1185 . 1 . 1 102 102 SER C C 13 174.542 0.38 . 1 . . . . . 102 S C . 50443 1 1186 . 1 . 1 102 102 SER CA C 13 57.040 0.38 . 1 . . . . . 102 S CA . 50443 1 1187 . 1 . 1 102 102 SER CB C 13 64.370 0.38 . 1 . . . . . 102 S CB . 50443 1 1188 . 1 . 1 102 102 SER N N 15 115.532 0.28 . 1 . . . . . 102 S N . 50443 1 1189 . 1 . 1 103 103 TRP H H 1 8.720 0.012 . 1 . . . . . 103 W HN . 50443 1 1190 . 1 . 1 103 103 TRP HA H 1 4.487 0.012 . 1 . . . . . 103 W HA . 50443 1 1191 . 1 . 1 103 103 TRP HB2 H 1 3.176 0.012 . 2 . . . . . 103 W HB1 . 50443 1 1192 . 1 . 1 103 103 TRP HB3 H 1 3.176 0.012 . 2 . . . . . 103 W HB2 . 50443 1 1193 . 1 . 1 103 103 TRP HD1 H 1 7.159 0.012 . 1 . . . . . 103 W HD1 . 50443 1 1194 . 1 . 1 103 103 TRP HE1 H 1 10.064 0.012 . 1 . . . . . 103 W HE1 . 50443 1 1195 . 1 . 1 103 103 TRP HE3 H 1 7.304 0.012 . 1 . . . . . 103 W HE3 . 50443 1 1196 . 1 . 1 103 103 TRP HZ2 H 1 7.428 0.012 . 1 . . . . . 103 W HZ2 . 50443 1 1197 . 1 . 1 103 103 TRP HZ3 H 1 6.727 0.012 . 1 . . . . . 103 W HZ3 . 50443 1 1198 . 1 . 1 103 103 TRP HH2 H 1 7.020 0.012 . 1 . . . . . 103 W HH2 . 50443 1 1199 . 1 . 1 103 103 TRP C C 13 176.993 0.38 . 1 . . . . . 103 W C . 50443 1 1200 . 1 . 1 103 103 TRP CA C 13 59.510 0.38 . 1 . . . . . 103 W CA . 50443 1 1201 . 1 . 1 103 103 TRP CB C 13 29.602 0.38 . 1 . . . . . 103 W CB . 50443 1 1202 . 1 . 1 103 103 TRP CD1 C 13 126.881 0.38 . 1 . . . . . 103 W CD1 . 50443 1 1203 . 1 . 1 103 103 TRP CE3 C 13 120.307 0.38 . 1 . . . . . 103 W CE3 . 50443 1 1204 . 1 . 1 103 103 TRP CZ2 C 13 114.640 0.38 . 1 . . . . . 103 W CZ2 . 50443 1 1205 . 1 . 1 103 103 TRP CZ3 C 13 121.837 0.38 . 1 . . . . . 103 W CZ3 . 50443 1 1206 . 1 . 1 103 103 TRP CH2 C 13 124.332 0.38 . 1 . . . . . 103 W CH2 . 50443 1 1207 . 1 . 1 103 103 TRP N N 15 124.957 0.28 . 1 . . . . . 103 W N . 50443 1 1208 . 1 . 1 103 103 TRP NE1 N 15 128.896 0.28 . 1 . . . . . 103 W NE1 . 50443 1 1209 . 1 . 1 104 104 SER H H 1 8.319 0.012 . 1 . . . . . 104 S HN . 50443 1 1210 . 1 . 1 104 104 SER HA H 1 4.023 0.012 . 1 . . . . . 104 S HA . 50443 1 1211 . 1 . 1 104 104 SER HB2 H 1 3.786 0.012 . 2 . . . . . 104 S HB1 . 50443 1 1212 . 1 . 1 104 104 SER HB3 H 1 3.854 0.012 . 2 . . . . . 104 S HB2 . 50443 1 1213 . 1 . 1 104 104 SER C C 13 176.303 0.38 . 1 . . . . . 104 S C . 50443 1 1214 . 1 . 1 104 104 SER CA C 13 61.260 0.38 . 1 . . . . . 104 S CA . 50443 1 1215 . 1 . 1 104 104 SER CB C 13 62.630 0.38 . 1 . . . . . 104 S CB . 50443 1 1216 . 1 . 1 104 104 SER N N 15 113.944 0.28 . 1 . . . . . 104 S N . 50443 1 1217 . 1 . 1 105 105 ASP H H 1 7.913 0.012 . 1 . . . . . 105 D HN . 50443 1 1218 . 1 . 1 105 105 ASP HA H 1 4.407 0.012 . 1 . . . . . 105 D HA . 50443 1 1219 . 1 . 1 105 105 ASP HB2 H 1 2.669 0.012 . 2 . . . . . 105 D HB1 . 50443 1 1220 . 1 . 1 105 105 ASP HB3 H 1 2.739 0.012 . 2 . . . . . 105 D HB2 . 50443 1 1221 . 1 . 1 105 105 ASP C C 13 177.348 0.38 . 1 . . . . . 105 D C . 50443 1 1222 . 1 . 1 105 105 ASP CA C 13 56.690 0.38 . 1 . . . . . 105 D CA . 50443 1 1223 . 1 . 1 105 105 ASP CB C 13 41.530 0.38 . 1 . . . . . 105 D CB . 50443 1 1224 . 1 . 1 105 105 ASP N N 15 121.889 0.28 . 1 . . . . . 105 D N . 50443 1 1225 . 1 . 1 106 106 TYR H H 1 7.924 0.012 . 1 . . . . . 106 Y HN . 50443 1 1226 . 1 . 1 106 106 TYR HA H 1 4.017 0.012 . 1 . . . . . 106 Y HA . 50443 1 1227 . 1 . 1 106 106 TYR HB2 H 1 2.963 0.012 . 2 . . . . . 106 Y HB1 . 50443 1 1228 . 1 . 1 106 106 TYR HB3 H 1 2.963 0.012 . 2 . . . . . 106 Y HB2 . 50443 1 1229 . 1 . 1 106 106 TYR HD1 H 1 6.654 0.012 . 3 . . . . . 106 Y HD1 . 50443 1 1230 . 1 . 1 106 106 TYR HE1 H 1 6.524 0.012 . 3 . . . . . 106 Y HE1 . 50443 1 1231 . 1 . 1 106 106 TYR C C 13 177.094 0.38 . 1 . . . . . 106 Y C . 50443 1 1232 . 1 . 1 106 106 TYR CA C 13 60.940 0.38 . 1 . . . . . 106 Y CA . 50443 1 1233 . 1 . 1 106 106 TYR CB C 13 38.174 0.38 . 1 . . . . . 106 Y CB . 50443 1 1234 . 1 . 1 106 106 TYR CD1 C 13 133.213 0.38 . 3 . . . . . 106 Y CD1 . 50443 1 1235 . 1 . 1 106 106 TYR CE1 C 13 117.806 0.38 . 3 . . . . . 106 Y CE1 . 50443 1 1236 . 1 . 1 106 106 TYR N N 15 120.368 0.28 . 1 . . . . . 106 Y N . 50443 1 1237 . 1 . 1 107 107 LEU H H 1 8.026 0.012 . 1 . . . . . 107 L HN . 50443 1 1238 . 1 . 1 107 107 LEU HA H 1 3.688 0.012 . 1 . . . . . 107 L HA . 50443 1 1239 . 1 . 1 107 107 LEU HB2 H 1 1.299 0.012 . 2 . . . . . 107 L HB1 . 50443 1 1240 . 1 . 1 107 107 LEU HB3 H 1 1.653 0.012 . 2 . . . . . 107 L HB2 . 50443 1 1241 . 1 . 1 107 107 LEU HG H 1 1.341 0.012 . 1 . . . . . 107 L HG . 50443 1 1242 . 1 . 1 107 107 LEU HD11 H 1 0.677 0.012 . 2 . . . . . 107 L HD11 . 50443 1 1243 . 1 . 1 107 107 LEU HD12 H 1 0.677 0.012 . 2 . . . . . 107 L HD11 . 50443 1 1244 . 1 . 1 107 107 LEU HD13 H 1 0.677 0.012 . 2 . . . . . 107 L HD11 . 50443 1 1245 . 1 . 1 107 107 LEU HD21 H 1 0.653 0.012 . 2 . . . . . 107 L HD21 . 50443 1 1246 . 1 . 1 107 107 LEU HD22 H 1 0.653 0.012 . 2 . . . . . 107 L HD21 . 50443 1 1247 . 1 . 1 107 107 LEU HD23 H 1 0.653 0.012 . 2 . . . . . 107 L HD21 . 50443 1 1248 . 1 . 1 107 107 LEU C C 13 179.316 0.38 . 1 . . . . . 107 L C . 50443 1 1249 . 1 . 1 107 107 LEU CA C 13 56.983 0.38 . 1 . . . . . 107 L CA . 50443 1 1250 . 1 . 1 107 107 LEU CB C 13 41.695 0.38 . 1 . . . . . 107 L CB . 50443 1 1251 . 1 . 1 107 107 LEU CG C 13 26.417 0.38 . 1 . . . . . 107 L CG . 50443 1 1252 . 1 . 1 107 107 LEU CD1 C 13 25.133 0.38 . 1 . . . . . 107 L CD1 . 50443 1 1253 . 1 . 1 107 107 LEU CD2 C 13 22.585 0.38 . 1 . . . . . 107 L CD2 . 50443 1 1254 . 1 . 1 107 107 LEU N N 15 118.849 0.28 . 1 . . . . . 107 L N . 50443 1 1255 . 1 . 1 108 108 GLU H H 1 7.882 0.012 . 1 . . . . . 108 E HN . 50443 1 1256 . 1 . 1 108 108 GLU HA H 1 4.009 0.012 . 1 . . . . . 108 E HA . 50443 1 1257 . 1 . 1 108 108 GLU HB2 H 1 2.073 0.012 . 2 . . . . . 108 E HB1 . 50443 1 1258 . 1 . 1 108 108 GLU HB3 H 1 2.073 0.012 . 2 . . . . . 108 E HB2 . 50443 1 1259 . 1 . 1 108 108 GLU HG2 H 1 2.288 0.012 . 2 . . . . . 108 E HG1 . 50443 1 1260 . 1 . 1 108 108 GLU HG3 H 1 2.288 0.012 . 2 . . . . . 108 E HG2 . 50443 1 1261 . 1 . 1 108 108 GLU C C 13 178.484 0.38 . 1 . . . . . 108 E C . 50443 1 1262 . 1 . 1 108 108 GLU CA C 13 58.546 0.38 . 1 . . . . . 108 E CA . 50443 1 1263 . 1 . 1 108 108 GLU CB C 13 29.664 0.38 . 1 . . . . . 108 E CB . 50443 1 1264 . 1 . 1 108 108 GLU CG C 13 36.020 0.38 . 1 . . . . . 108 E CG . 50443 1 1265 . 1 . 1 108 108 GLU N N 15 119.545 0.28 . 1 . . . . . 108 E N . 50443 1 1266 . 1 . 1 109 109 LYS H H 1 7.932 0.012 . 1 . . . . . 109 K HN . 50443 1 1267 . 1 . 1 109 109 LYS HA H 1 4.001 0.012 . 1 . . . . . 109 K HA . 50443 1 1268 . 1 . 1 109 109 LYS HB2 H 1 1.715 0.012 . 2 . . . . . 109 K HB1 . 50443 1 1269 . 1 . 1 109 109 LYS HB3 H 1 1.761 0.012 . 2 . . . . . 109 K HB2 . 50443 1 1270 . 1 . 1 109 109 LYS HG2 H 1 1.359 0.012 . 2 . . . . . 109 K HG1 . 50443 1 1271 . 1 . 1 109 109 LYS HG3 H 1 1.464 0.012 . 2 . . . . . 109 K HG2 . 50443 1 1272 . 1 . 1 109 109 LYS HD2 H 1 1.580 0.012 . 2 . . . . . 109 K HD1 . 50443 1 1273 . 1 . 1 109 109 LYS HD3 H 1 1.580 0.012 . 2 . . . . . 109 K HD2 . 50443 1 1274 . 1 . 1 109 109 LYS HE2 H 1 2.942 0.012 . 2 . . . . . 109 K HE1 . 50443 1 1275 . 1 . 1 109 109 LYS HE3 H 1 2.942 0.012 . 2 . . . . . 109 K HE2 . 50443 1 1276 . 1 . 1 109 109 LYS C C 13 178.268 0.38 . 1 . . . . . 109 K C . 50443 1 1277 . 1 . 1 109 109 LYS CA C 13 58.340 0.38 . 1 . . . . . 109 K CA . 50443 1 1278 . 1 . 1 109 109 LYS CB C 13 32.290 0.38 . 1 . . . . . 109 K CB . 50443 1 1279 . 1 . 1 109 109 LYS CG C 13 25.702 0.38 . 1 . . . . . 109 K CG . 50443 1 1280 . 1 . 1 109 109 LYS CD C 13 29.087 0.38 . 1 . . . . . 109 K CD . 50443 1 1281 . 1 . 1 109 109 LYS CE C 13 42.118 0.38 . 1 . . . . . 109 K CE . 50443 1 1282 . 1 . 1 109 109 LYS N N 15 119.322 0.28 . 1 . . . . . 109 K N . 50443 1 1283 . 1 . 1 110 110 ARG H H 1 7.803 0.012 . 1 . . . . . 110 R HN . 50443 1 1284 . 1 . 1 110 110 ARG HA H 1 4.017 0.012 . 1 . . . . . 110 R HA . 50443 1 1285 . 1 . 1 110 110 ARG HB2 H 1 1.535 0.012 . 2 . . . . . 110 R HB1 . 50443 1 1286 . 1 . 1 110 110 ARG HB3 H 1 1.695 0.012 . 2 . . . . . 110 R HB2 . 50443 1 1287 . 1 . 1 110 110 ARG HG2 H 1 1.405 0.012 . 2 . . . . . 110 R HG1 . 50443 1 1288 . 1 . 1 110 110 ARG HG3 H 1 1.405 0.012 . 2 . . . . . 110 R HG2 . 50443 1 1289 . 1 . 1 110 110 ARG HD2 H 1 2.926 0.012 . 2 . . . . . 110 R HD1 . 50443 1 1290 . 1 . 1 110 110 ARG HD3 H 1 2.872 0.012 . 2 . . . . . 110 R HD2 . 50443 1 1291 . 1 . 1 110 110 ARG C C 13 177.307 0.38 . 1 . . . . . 110 R C . 50443 1 1292 . 1 . 1 110 110 ARG CA C 13 57.230 0.38 . 1 . . . . . 110 R CA . 50443 1 1293 . 1 . 1 110 110 ARG CB C 13 30.000 0.38 . 1 . . . . . 110 R CB . 50443 1 1294 . 1 . 1 110 110 ARG CG C 13 26.845 0.38 . 1 . . . . . 110 R CG . 50443 1 1295 . 1 . 1 110 110 ARG CD C 13 43.152 0.38 . 1 . . . . . 110 R CD . 50443 1 1296 . 1 . 1 110 110 ARG N N 15 118.980 0.28 . 1 . . . . . 110 R N . 50443 1 1297 . 1 . 1 111 111 LYS H H 1 7.773 0.012 . 1 . . . . . 111 K HN . 50443 1 1298 . 1 . 1 111 111 LYS HA H 1 4.142 0.012 . 1 . . . . . 111 K HA . 50443 1 1299 . 1 . 1 111 111 LYS HB2 H 1 1.798 0.012 . 2 . . . . . 111 K HB1 . 50443 1 1300 . 1 . 1 111 111 LYS HB3 H 1 1.830 0.012 . 2 . . . . . 111 K HB2 . 50443 1 1301 . 1 . 1 111 111 LYS HG2 H 1 1.372 0.012 . 2 . . . . . 111 K HG1 . 50443 1 1302 . 1 . 1 111 111 LYS HG3 H 1 1.480 0.012 . 2 . . . . . 111 K HG2 . 50443 1 1303 . 1 . 1 111 111 LYS HD2 H 1 1.646 0.012 . 2 . . . . . 111 K HD1 . 50443 1 1304 . 1 . 1 111 111 LYS HD3 H 1 1.646 0.012 . 2 . . . . . 111 K HD2 . 50443 1 1305 . 1 . 1 111 111 LYS HE2 H 1 2.911 0.012 . 2 . . . . . 111 K HE1 . 50443 1 1306 . 1 . 1 111 111 LYS HE3 H 1 2.911 0.012 . 2 . . . . . 111 K HE2 . 50443 1 1307 . 1 . 1 111 111 LYS C C 13 177.339 0.38 . 1 . . . . . 111 K C . 50443 1 1308 . 1 . 1 111 111 LYS CA C 13 57.440 0.38 . 1 . . . . . 111 K CA . 50443 1 1309 . 1 . 1 111 111 LYS CB C 13 32.750 0.38 . 1 . . . . . 111 K CB . 50443 1 1310 . 1 . 1 111 111 LYS CG C 13 25.078 0.38 . 1 . . . . . 111 K CG . 50443 1 1311 . 1 . 1 111 111 LYS CD C 13 29.373 0.38 . 1 . . . . . 111 K CD . 50443 1 1312 . 1 . 1 111 111 LYS CE C 13 42.111 0.38 . 1 . . . . . 111 K CE . 50443 1 1313 . 1 . 1 111 111 LYS N N 15 120.164 0.28 . 1 . . . . . 111 K N . 50443 1 1314 . 1 . 1 112 112 ARG H H 1 7.935 0.012 . 1 . . . . . 112 R HN . 50443 1 1315 . 1 . 1 112 112 ARG HA H 1 4.260 0.012 . 1 . . . . . 112 R HA . 50443 1 1316 . 1 . 1 112 112 ARG HB2 H 1 1.770 0.012 . 2 . . . . . 112 R HB1 . 50443 1 1317 . 1 . 1 112 112 ARG HB3 H 1 1.838 0.012 . 2 . . . . . 112 R HB2 . 50443 1 1318 . 1 . 1 112 112 ARG HG2 H 1 1.625 0.012 . 2 . . . . . 112 R HG1 . 50443 1 1319 . 1 . 1 112 112 ARG HG3 H 1 1.625 0.012 . 2 . . . . . 112 R HG2 . 50443 1 1320 . 1 . 1 112 112 ARG HD2 H 1 3.171 0.012 . 2 . . . . . 112 R HD1 . 50443 1 1321 . 1 . 1 112 112 ARG HD3 H 1 3.171 0.012 . 2 . . . . . 112 R HD2 . 50443 1 1322 . 1 . 1 112 112 ARG C C 13 176.831 0.38 . 1 . . . . . 112 R C . 50443 1 1323 . 1 . 1 112 112 ARG CA C 13 56.660 0.38 . 1 . . . . . 112 R CA . 50443 1 1324 . 1 . 1 112 112 ARG CB C 13 30.600 0.38 . 1 . . . . . 112 R CB . 50443 1 1325 . 1 . 1 112 112 ARG CG C 13 27.236 0.38 . 1 . . . . . 112 R CG . 50443 1 1326 . 1 . 1 112 112 ARG CD C 13 43.427 0.38 . 1 . . . . . 112 R CD . 50443 1 1327 . 1 . 1 112 112 ARG N N 15 120.137 0.28 . 1 . . . . . 112 R N . 50443 1 1328 . 1 . 1 113 113 ARG H H 1 8.184 0.012 . 1 . . . . . 113 R HN . 50443 1 1329 . 1 . 1 113 113 ARG HA H 1 4.382 0.012 . 1 . . . . . 113 R HA . 50443 1 1330 . 1 . 1 113 113 ARG HB2 H 1 1.790 0.012 . 2 . . . . . 113 R HB1 . 50443 1 1331 . 1 . 1 113 113 ARG HB3 H 1 1.882 0.012 . 2 . . . . . 113 R HB2 . 50443 1 1332 . 1 . 1 113 113 ARG HG2 H 1 1.621 0.012 . 2 . . . . . 113 R HG1 . 50443 1 1333 . 1 . 1 113 113 ARG HG3 H 1 1.621 0.012 . 2 . . . . . 113 R HG2 . 50443 1 1334 . 1 . 1 113 113 ARG HD2 H 1 3.173 0.012 . 2 . . . . . 113 R HD1 . 50443 1 1335 . 1 . 1 113 113 ARG HD3 H 1 3.173 0.012 . 2 . . . . . 113 R HD2 . 50443 1 1336 . 1 . 1 113 113 ARG C C 13 176.649 0.38 . 1 . . . . . 113 R C . 50443 1 1337 . 1 . 1 113 113 ARG CA C 13 56.399 0.38 . 1 . . . . . 113 R CA . 50443 1 1338 . 1 . 1 113 113 ARG CB C 13 30.650 0.38 . 1 . . . . . 113 R CB . 50443 1 1339 . 1 . 1 113 113 ARG CG C 13 27.190 0.38 . 1 . . . . . 113 R CG . 50443 1 1340 . 1 . 1 113 113 ARG CD C 13 43.430 0.38 . 1 . . . . . 113 R CD . 50443 1 1341 . 1 . 1 113 113 ARG N N 15 121.408 0.28 . 1 . . . . . 113 R N . 50443 1 1342 . 1 . 1 114 114 THR H H 1 8.132 0.012 . 1 . . . . . 114 T HN . 50443 1 1343 . 1 . 1 114 114 THR HA H 1 4.368 0.012 . 1 . . . . . 114 T HA . 50443 1 1344 . 1 . 1 114 114 THR HB H 1 4.251 0.012 . 1 . . . . . 114 T HB . 50443 1 1345 . 1 . 1 114 114 THR HG21 H 1 1.205 0.012 . 1 . . . . . 114 T HG21 . 50443 1 1346 . 1 . 1 114 114 THR HG22 H 1 1.205 0.012 . 1 . . . . . 114 T HG21 . 50443 1 1347 . 1 . 1 114 114 THR HG23 H 1 1.205 0.012 . 1 . . . . . 114 T HG21 . 50443 1 1348 . 1 . 1 114 114 THR C C 13 175.242 0.38 . 1 . . . . . 114 T C . 50443 1 1349 . 1 . 1 114 114 THR CA C 13 62.103 0.38 . 1 . . . . . 114 T CA . 50443 1 1350 . 1 . 1 114 114 THR CB C 13 69.984 0.38 . 1 . . . . . 114 T CB . 50443 1 1351 . 1 . 1 114 114 THR CG2 C 13 21.664 0.38 . 1 . . . . . 114 T CG2 . 50443 1 1352 . 1 . 1 114 114 THR N N 15 114.361 0.28 . 1 . . . . . 114 T N . 50443 1 1353 . 1 . 1 115 115 GLY H H 1 8.409 0.012 . 1 . . . . . 115 G HN . 50443 1 1354 . 1 . 1 115 115 GLY HA2 H 1 4.046 0.012 . 2 . . . . . 115 G HA1 . 50443 1 1355 . 1 . 1 115 115 GLY HA3 H 1 4.046 0.012 . 2 . . . . . 115 G HA2 . 50443 1 1356 . 1 . 1 115 115 GLY C C 13 174.533 0.38 . 1 . . . . . 115 G C . 50443 1 1357 . 1 . 1 115 115 GLY CA C 13 45.490 0.38 . 1 . . . . . 115 G CA . 50443 1 1358 . 1 . 1 115 115 GLY N N 15 111.021 0.28 . 1 . . . . . 115 G N . 50443 1 1359 . 1 . 1 116 116 THR H H 1 8.120 0.012 . 1 . . . . . 116 T HN . 50443 1 1360 . 1 . 1 116 116 THR HA H 1 4.321 0.012 . 1 . . . . . 116 T HA . 50443 1 1361 . 1 . 1 116 116 THR HB H 1 4.252 0.012 . 1 . . . . . 116 T HB . 50443 1 1362 . 1 . 1 116 116 THR HG21 H 1 1.181 0.012 . 1 . . . . . 116 T HG21 . 50443 1 1363 . 1 . 1 116 116 THR HG22 H 1 1.181 0.012 . 1 . . . . . 116 T HG21 . 50443 1 1364 . 1 . 1 116 116 THR HG23 H 1 1.181 0.012 . 1 . . . . . 116 T HG21 . 50443 1 1365 . 1 . 1 116 116 THR C C 13 174.555 0.38 . 1 . . . . . 116 T C . 50443 1 1366 . 1 . 1 116 116 THR CA C 13 61.920 0.38 . 1 . . . . . 116 T CA . 50443 1 1367 . 1 . 1 116 116 THR CB C 13 69.720 0.38 . 1 . . . . . 116 T CB . 50443 1 1368 . 1 . 1 116 116 THR CG2 C 13 21.668 0.38 . 1 . . . . . 116 T CG2 . 50443 1 1369 . 1 . 1 116 116 THR N N 15 113.516 0.28 . 1 . . . . . 116 T N . 50443 1 1370 . 1 . 1 117 117 ALA H H 1 8.371 0.012 . 1 . . . . . 117 A HN . 50443 1 1371 . 1 . 1 117 117 ALA HA H 1 4.322 0.012 . 1 . . . . . 117 A HA . 50443 1 1372 . 1 . 1 117 117 ALA HB1 H 1 1.392 0.012 . 1 . . . . . 117 A HB1 . 50443 1 1373 . 1 . 1 117 117 ALA HB2 H 1 1.392 0.012 . 1 . . . . . 117 A HB1 . 50443 1 1374 . 1 . 1 117 117 ALA HB3 H 1 1.392 0.012 . 1 . . . . . 117 A HB1 . 50443 1 1375 . 1 . 1 117 117 ALA C C 13 178.227 0.38 . 1 . . . . . 117 A C . 50443 1 1376 . 1 . 1 117 117 ALA CA C 13 52.980 0.38 . 1 . . . . . 117 A CA . 50443 1 1377 . 1 . 1 117 117 ALA CB C 13 19.080 0.38 . 1 . . . . . 117 A CB . 50443 1 1378 . 1 . 1 117 117 ALA N N 15 126.398 0.28 . 1 . . . . . 117 A N . 50443 1 1379 . 1 . 1 118 118 GLY H H 1 8.381 0.012 . 1 . . . . . 118 G HN . 50443 1 1380 . 1 . 1 118 118 GLY HA2 H 1 3.938 0.012 . 2 . . . . . 118 G HA1 . 50443 1 1381 . 1 . 1 118 118 GLY HA3 H 1 3.938 0.012 . 2 . . . . . 118 G HA2 . 50443 1 1382 . 1 . 1 118 118 GLY C C 13 174.305 0.38 . 1 . . . . . 118 G C . 50443 1 1383 . 1 . 1 118 118 GLY CA C 13 45.420 0.38 . 1 . . . . . 118 G CA . 50443 1 1384 . 1 . 1 118 118 GLY N N 15 108.160 0.28 . 1 . . . . . 118 G N . 50443 1 stop_ save_