data_51054 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51054 _Entry.Title ; MS3494 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-10 _Entry.Accession_date 2021-08-10 _Entry.Last_release_date 2021-08-10 _Entry.Original_release_date 2021-08-10 _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 James Kent . E. . 0000-0002-4856-525X 51054 2 Kyungsoo Shin . . . 0000-0003-4836-8798 51054 3 Lei Zhang . . . . 51054 4 Michael Niederweis . . . 0000-0003-4068-8092 51054 5 Francesca Marassi . M. . 0000-0003-2695-5844 51054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 421 51054 '15N chemical shifts' 115 51054 '1H chemical shifts' 604 51054 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 3 . . 2022-10-24 2021-08-10 update BMRB 'update entry citation' 51054 2 . . 2022-07-09 2021-08-10 update author 'update assignments' 51054 1 . . 2021-10-01 2021-08-10 original author 'original release' 51054 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7S0N 'Structure of MS3494 from Mycobacterium Smegmatis' 51054 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51054 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35474308 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A periplasmic cinched protein is required for siderophore secretion and virulence of Mycobacterium tuberculosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 2255 _Citation.Page_last 2255 _Citation.Year 2022 _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 Lei Zhang L. . . . 51054 1 2 James Kent J. E. . . 51054 1 3 Meredith Whitaker M. . . . 51054 1 4 David Young D. C. . . 51054 1 5 Dominik Herrmann D. . . . 51054 1 6 Alexander Aleshin A. E. . . 51054 1 7 Ying-Hui Ko Y. H. . . 51054 1 8 Gino Cingolani G. . . . 51054 1 9 Jamil Saad J. S. . . 51054 1 10 'D Branch' Moody D. B. . . 51054 1 11 Francesca Marassi F. M. . . 51054 1 12 Sabine Ehrt S. . . . 51054 1 13 Michael Niederweis M. . . . 51054 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51054 _Assembly.ID 1 _Assembly.Name MS3494 _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 . _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 MS3494 1 $entity_1 . . yes native no no . . . 51054 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 109 109 SG . . . . . . . . . . . . 51054 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51054 _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 ; ADATDDYPIPNRIMRTPCTA EQIMAAARDVEPVYYERYMT DYKNKPPHVQQAARDRIHWF FSMDYAGRRQYSENTATDAF FEQLAWMWPNWAKLFFNNKG VAANTTDVCEQYPPDDMSVW NW ; _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 51054 1 2 . ASP . 51054 1 3 . ALA . 51054 1 4 . THR . 51054 1 5 . ASP . 51054 1 6 . ASP . 51054 1 7 . TYR . 51054 1 8 . PRO . 51054 1 9 . ILE . 51054 1 10 . PRO . 51054 1 11 . ASN . 51054 1 12 . ARG . 51054 1 13 . ILE . 51054 1 14 . MET . 51054 1 15 . ARG . 51054 1 16 . THR . 51054 1 17 . PRO . 51054 1 18 . CYS . 51054 1 19 . THR . 51054 1 20 . ALA . 51054 1 21 . GLU . 51054 1 22 . GLN . 51054 1 23 . ILE . 51054 1 24 . MET . 51054 1 25 . ALA . 51054 1 26 . ALA . 51054 1 27 . ALA . 51054 1 28 . ARG . 51054 1 29 . ASP . 51054 1 30 . VAL . 51054 1 31 . GLU . 51054 1 32 . PRO . 51054 1 33 . VAL . 51054 1 34 . TYR . 51054 1 35 . TYR . 51054 1 36 . GLU . 51054 1 37 . ARG . 51054 1 38 . TYR . 51054 1 39 . MET . 51054 1 40 . THR . 51054 1 41 . ASP . 51054 1 42 . TYR . 51054 1 43 . LYS . 51054 1 44 . ASN . 51054 1 45 . LYS . 51054 1 46 . PRO . 51054 1 47 . PRO . 51054 1 48 . HIS . 51054 1 49 . VAL . 51054 1 50 . GLN . 51054 1 51 . GLN . 51054 1 52 . ALA . 51054 1 53 . ALA . 51054 1 54 . ARG . 51054 1 55 . ASP . 51054 1 56 . ARG . 51054 1 57 . ILE . 51054 1 58 . HIS . 51054 1 59 . TRP . 51054 1 60 . PHE . 51054 1 61 . PHE . 51054 1 62 . SER . 51054 1 63 . MET . 51054 1 64 . ASP . 51054 1 65 . TYR . 51054 1 66 . ALA . 51054 1 67 . GLY . 51054 1 68 . ARG . 51054 1 69 . ARG . 51054 1 70 . GLN . 51054 1 71 . TYR . 51054 1 72 . SER . 51054 1 73 . GLU . 51054 1 74 . ASN . 51054 1 75 . THR . 51054 1 76 . ALA . 51054 1 77 . THR . 51054 1 78 . ASP . 51054 1 79 . ALA . 51054 1 80 . PHE . 51054 1 81 . PHE . 51054 1 82 . GLU . 51054 1 83 . GLN . 51054 1 84 . LEU . 51054 1 85 . ALA . 51054 1 86 . TRP . 51054 1 87 . MET . 51054 1 88 . TRP . 51054 1 89 . PRO . 51054 1 90 . ASN . 51054 1 91 . TRP . 51054 1 92 . ALA . 51054 1 93 . LYS . 51054 1 94 . LEU . 51054 1 95 . PHE . 51054 1 96 . PHE . 51054 1 97 . ASN . 51054 1 98 . ASN . 51054 1 99 . LYS . 51054 1 100 . GLY . 51054 1 101 . VAL . 51054 1 102 . ALA . 51054 1 103 . ALA . 51054 1 104 . ASN . 51054 1 105 . THR . 51054 1 106 . THR . 51054 1 107 . ASP . 51054 1 108 . VAL . 51054 1 109 . CYS . 51054 1 110 . GLU . 51054 1 111 . GLN . 51054 1 112 . TYR . 51054 1 113 . PRO . 51054 1 114 . PRO . 51054 1 115 . ASP . 51054 1 116 . ASP . 51054 1 117 . MET . 51054 1 118 . SER . 51054 1 119 . VAL . 51054 1 120 . TRP . 51054 1 121 . ASN . 51054 1 122 . TRP . 51054 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 51054 1 . ASP 2 2 51054 1 . ALA 3 3 51054 1 . THR 4 4 51054 1 . ASP 5 5 51054 1 . ASP 6 6 51054 1 . TYR 7 7 51054 1 . PRO 8 8 51054 1 . ILE 9 9 51054 1 . PRO 10 10 51054 1 . ASN 11 11 51054 1 . ARG 12 12 51054 1 . ILE 13 13 51054 1 . MET 14 14 51054 1 . ARG 15 15 51054 1 . THR 16 16 51054 1 . PRO 17 17 51054 1 . CYS 18 18 51054 1 . THR 19 19 51054 1 . ALA 20 20 51054 1 . GLU 21 21 51054 1 . GLN 22 22 51054 1 . ILE 23 23 51054 1 . MET 24 24 51054 1 . ALA 25 25 51054 1 . ALA 26 26 51054 1 . ALA 27 27 51054 1 . ARG 28 28 51054 1 . ASP 29 29 51054 1 . VAL 30 30 51054 1 . GLU 31 31 51054 1 . PRO 32 32 51054 1 . VAL 33 33 51054 1 . TYR 34 34 51054 1 . TYR 35 35 51054 1 . GLU 36 36 51054 1 . ARG 37 37 51054 1 . TYR 38 38 51054 1 . MET 39 39 51054 1 . THR 40 40 51054 1 . ASP 41 41 51054 1 . TYR 42 42 51054 1 . LYS 43 43 51054 1 . ASN 44 44 51054 1 . LYS 45 45 51054 1 . PRO 46 46 51054 1 . PRO 47 47 51054 1 . HIS 48 48 51054 1 . VAL 49 49 51054 1 . GLN 50 50 51054 1 . GLN 51 51 51054 1 . ALA 52 52 51054 1 . ALA 53 53 51054 1 . ARG 54 54 51054 1 . ASP 55 55 51054 1 . ARG 56 56 51054 1 . ILE 57 57 51054 1 . HIS 58 58 51054 1 . TRP 59 59 51054 1 . PHE 60 60 51054 1 . PHE 61 61 51054 1 . SER 62 62 51054 1 . MET 63 63 51054 1 . ASP 64 64 51054 1 . TYR 65 65 51054 1 . ALA 66 66 51054 1 . GLY 67 67 51054 1 . ARG 68 68 51054 1 . ARG 69 69 51054 1 . GLN 70 70 51054 1 . TYR 71 71 51054 1 . SER 72 72 51054 1 . GLU 73 73 51054 1 . ASN 74 74 51054 1 . THR 75 75 51054 1 . ALA 76 76 51054 1 . THR 77 77 51054 1 . ASP 78 78 51054 1 . ALA 79 79 51054 1 . PHE 80 80 51054 1 . PHE 81 81 51054 1 . GLU 82 82 51054 1 . GLN 83 83 51054 1 . LEU 84 84 51054 1 . ALA 85 85 51054 1 . TRP 86 86 51054 1 . MET 87 87 51054 1 . TRP 88 88 51054 1 . PRO 89 89 51054 1 . ASN 90 90 51054 1 . TRP 91 91 51054 1 . ALA 92 92 51054 1 . LYS 93 93 51054 1 . LEU 94 94 51054 1 . PHE 95 95 51054 1 . PHE 96 96 51054 1 . ASN 97 97 51054 1 . ASN 98 98 51054 1 . LYS 99 99 51054 1 . GLY 100 100 51054 1 . VAL 101 101 51054 1 . ALA 102 102 51054 1 . ALA 103 103 51054 1 . ASN 104 104 51054 1 . THR 105 105 51054 1 . THR 106 106 51054 1 . ASP 107 107 51054 1 . VAL 108 108 51054 1 . CYS 109 109 51054 1 . GLU 110 110 51054 1 . GLN 111 111 51054 1 . TYR 112 112 51054 1 . PRO 113 113 51054 1 . PRO 114 114 51054 1 . ASP 115 115 51054 1 . ASP 116 116 51054 1 . MET 117 117 51054 1 . SER 118 118 51054 1 . VAL 119 119 51054 1 . TRP 120 120 51054 1 . ASN 121 121 51054 1 . TRP 122 122 51054 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 51054 _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 . 1772 organism . 'Mycobacterium smegmatis' 'Mycobacterium smegmatis' . . Bacteria . Mycobacterium smegmatis . . . . . . . . . . . MS3494 . 51054 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 51054 _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 . . . plasmid . . pML4249 . . . 51054 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51054 _Sample.ID 1 _Sample.Name MS3494_H2O _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MS3494 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.55 0.1 1.0 mM . . . . 51054 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51054 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 51054 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51054 _Sample.ID 2 _Sample.Name MS3494_D2O _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MS3494 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.55 0.1 1.0 mM . . . . 51054 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51054 2 3 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 51054 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51054 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample Conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 51054 1 pressure 1 . atm 51054 1 temperature 298 . K 51054 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51054 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51054 1 processing . 51054 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51054 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51054 2 'data analysis' . 51054 2 'peak picking' . 51054 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51054 _Software.ID 3 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51054 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51054 _Software.ID 4 _Software.Type . _Software.Name XPLOR-NIH _Software.Version '2.53/ 3.3' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51054 4 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 51054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51054 _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 . . . . . . . . . . . . . . . . . 51054 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 9 '2D 1H-13C HSQC/HMQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 10 '2D HBCBCGCDHD' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 11 '2D HBCBCGCDCEHE' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 14 '3D HCCH-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 1 15 '1H-15N heteronoe' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51054 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 51054 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference Shifts' _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 water protons . . . . na 0 na indirect . . . . . . 51054 1 H 1 water protons . . . . ppm 4.63 internal direct 1 . . . . . 51054 1 N 15 water protons . . . . na 0 na indirect . . . . . . 51054 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 51054 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name MS3494_SHIFT_LIST _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' . . . 51054 1 2 '3D HNCA' . . . 51054 1 3 '3D HNCO' . . . 51054 1 4 '3D HNCACB' . . . 51054 1 5 '3D CBCA(CO)NH' . . . 51054 1 6 '3D 1H-15N NOESY' . . . 51054 1 8 '3D 1H-13C NOESY' . . . 51054 1 9 '2D 1H-13C HSQC/HMQC' . . . 51054 1 10 '2D HBCBCGCDHD' . . . 51054 1 11 '2D HBCBCGCDCEHE' . . . 51054 1 12 '2D 1H-15N HSQC' . . . 51054 1 13 '3D HCCH-TOCSY' . . . 51054 1 14 '3D HCCH-COSY' . . . 51054 1 15 '1H-15N heteronoe' . . . 51054 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 . . 51054 1 2 $software_2 . . 51054 1 3 $software_3 . . 51054 1 4 $software_4 . . 51054 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 2 2 ASP HA H 1 4.618 0.025 . 1 . . . . . 2 ASP HA . 51054 1 2 . 1 . 1 2 2 ASP HB2 H 1 2.648 0.019 . 2 . . . . . 2 ASP HB2 . 51054 1 3 . 1 . 1 2 2 ASP HB3 H 1 2.439 0.021 . 2 . . . . . 2 ASP HB3 . 51054 1 4 . 1 . 1 2 2 ASP C C 13 175.795 0.000 . 1 . . . . . 2 ASP C . 51054 1 5 . 1 . 1 2 2 ASP CA C 13 54.240 0.220 . 1 . . . . . 2 ASP CA . 51054 1 6 . 1 . 1 2 2 ASP CB C 13 41.608 0.144 . 1 . . . . . 2 ASP CB . 51054 1 7 . 1 . 1 3 3 ALA H H 1 8.490 0.011 . 1 . . . . . 3 ALA H . 51054 1 8 . 1 . 1 3 3 ALA HA H 1 4.524 0.018 . 1 . . . . . 3 ALA HA . 51054 1 9 . 1 . 1 3 3 ALA HB1 H 1 1.359 0.017 . 1 . . . . . 3 ALA HB1 . 51054 1 10 . 1 . 1 3 3 ALA HB2 H 1 1.359 0.017 . 1 . . . . . 3 ALA HB2 . 51054 1 11 . 1 . 1 3 3 ALA HB3 H 1 1.359 0.017 . 1 . . . . . 3 ALA HB3 . 51054 1 12 . 1 . 1 3 3 ALA C C 13 178.087 0.000 . 1 . . . . . 3 ALA C . 51054 1 13 . 1 . 1 3 3 ALA CA C 13 52.453 0.160 . 1 . . . . . 3 ALA CA . 51054 1 14 . 1 . 1 3 3 ALA CB C 13 19.370 0.152 . 1 . . . . . 3 ALA CB . 51054 1 15 . 1 . 1 3 3 ALA N N 15 123.917 0.215 . 1 . . . . . 3 ALA N . 51054 1 16 . 1 . 1 4 4 THR H H 1 8.947 0.014 . 1 . . . . . 4 THR H . 51054 1 17 . 1 . 1 4 4 THR HA H 1 4.624 0.017 . 1 . . . . . 4 THR HA . 51054 1 18 . 1 . 1 4 4 THR HB H 1 4.515 0.014 . 1 . . . . . 4 THR HB . 51054 1 19 . 1 . 1 4 4 THR HG21 H 1 1.178 0.028 . 1 . . . . . 4 THR HG21 . 51054 1 20 . 1 . 1 4 4 THR HG22 H 1 1.178 0.028 . 1 . . . . . 4 THR HG22 . 51054 1 21 . 1 . 1 4 4 THR HG23 H 1 1.178 0.028 . 1 . . . . . 4 THR HG23 . 51054 1 22 . 1 . 1 4 4 THR C C 13 174.618 0.000 . 1 . . . . . 4 THR C . 51054 1 23 . 1 . 1 4 4 THR CA C 13 60.342 0.169 . 1 . . . . . 4 THR CA . 51054 1 24 . 1 . 1 4 4 THR CB C 13 70.802 0.074 . 1 . . . . . 4 THR CB . 51054 1 25 . 1 . 1 4 4 THR CG2 C 13 21.477 0.236 . 1 . . . . . 4 THR CG2 . 51054 1 26 . 1 . 1 4 4 THR N N 15 112.811 0.206 . 1 . . . . . 4 THR N . 51054 1 27 . 1 . 1 5 5 ASP H H 1 8.294 0.015 . 1 . . . . . 5 ASP H . 51054 1 28 . 1 . 1 5 5 ASP HA H 1 4.378 0.026 . 1 . . . . . 5 ASP HA . 51054 1 29 . 1 . 1 5 5 ASP HB2 H 1 2.607 0.023 . 1 . . . . . 5 ASP HB2 . 51054 1 30 . 1 . 1 5 5 ASP C C 13 175.146 0.000 . 1 . . . . . 5 ASP C . 51054 1 31 . 1 . 1 5 5 ASP CA C 13 56.138 0.140 . 1 . . . . . 5 ASP CA . 51054 1 32 . 1 . 1 5 5 ASP CB C 13 40.745 0.145 . 1 . . . . . 5 ASP CB . 51054 1 33 . 1 . 1 5 5 ASP N N 15 119.020 0.227 . 1 . . . . . 5 ASP N . 51054 1 34 . 1 . 1 6 6 ASP H H 1 7.906 0.034 . 1 . . . . . 6 ASP H . 51054 1 35 . 1 . 1 6 6 ASP HA H 1 5.189 0.010 . 1 . . . . . 6 ASP HA . 51054 1 36 . 1 . 1 6 6 ASP HB2 H 1 2.270 0.013 . 2 . . . . . 6 ASP HB2 . 51054 1 37 . 1 . 1 6 6 ASP HB3 H 1 2.681 0.017 . 2 . . . . . 6 ASP HB3 . 51054 1 38 . 1 . 1 6 6 ASP C C 13 173.670 0.000 . 1 . . . . . 6 ASP C . 51054 1 39 . 1 . 1 6 6 ASP CA C 13 53.528 0.091 . 1 . . . . . 6 ASP CA . 51054 1 40 . 1 . 1 6 6 ASP CB C 13 44.452 0.090 . 1 . . . . . 6 ASP CB . 51054 1 41 . 1 . 1 6 6 ASP N N 15 114.685 0.271 . 1 . . . . . 6 ASP N . 51054 1 42 . 1 . 1 7 7 TYR H H 1 7.268 0.029 . 1 . . . . . 7 TYR H . 51054 1 43 . 1 . 1 7 7 TYR HA H 1 4.293 0.013 . 1 . . . . . 7 TYR HA . 51054 1 44 . 1 . 1 7 7 TYR HB2 H 1 2.794 0.035 . 1 . . . . . 7 TYR HB2 . 51054 1 45 . 1 . 1 7 7 TYR HD1 H 1 7.069 0.014 . 1 . . . . . 7 TYR HD1 . 51054 1 46 . 1 . 1 7 7 TYR HD2 H 1 7.069 0.014 . 1 . . . . . 7 TYR HD2 . 51054 1 47 . 1 . 1 7 7 TYR HE1 H 1 6.768 0.020 . 1 . . . . . 7 TYR HE1 . 51054 1 48 . 1 . 1 7 7 TYR HE2 H 1 6.768 0.020 . 1 . . . . . 7 TYR HE2 . 51054 1 49 . 1 . 1 7 7 TYR CA C 13 55.529 0.069 . 1 . . . . . 7 TYR CA . 51054 1 50 . 1 . 1 7 7 TYR CB C 13 41.311 0.156 . 1 . . . . . 7 TYR CB . 51054 1 51 . 1 . 1 7 7 TYR CD1 C 13 133.735 0.000 . 1 . . . . . 7 TYR CD1 . 51054 1 52 . 1 . 1 7 7 TYR CD2 C 13 133.735 0.000 . 1 . . . . . 7 TYR CD2 . 51054 1 53 . 1 . 1 7 7 TYR CE1 C 13 118.244 0.029 . 1 . . . . . 7 TYR CE1 . 51054 1 54 . 1 . 1 7 7 TYR CE2 C 13 118.244 0.029 . 1 . . . . . 7 TYR CE2 . 51054 1 55 . 1 . 1 7 7 TYR N N 15 120.567 0.249 . 1 . . . . . 7 TYR N . 51054 1 56 . 1 . 1 8 8 PRO HA H 1 3.109 0.008 . 1 . . . . . 8 PRO HA . 51054 1 57 . 1 . 1 8 8 PRO HB2 H 1 1.394 0.012 . 2 . . . . . 8 PRO HB2 . 51054 1 58 . 1 . 1 8 8 PRO HB3 H 1 1.609 0.006 . 2 . . . . . 8 PRO HB3 . 51054 1 59 . 1 . 1 8 8 PRO C C 13 175.369 0.000 . 1 . . . . . 8 PRO C . 51054 1 60 . 1 . 1 8 8 PRO CA C 13 63.275 0.069 . 1 . . . . . 8 PRO CA . 51054 1 61 . 1 . 1 8 8 PRO CB C 13 33.924 0.065 . 1 . . . . . 8 PRO CB . 51054 1 62 . 1 . 1 9 9 ILE H H 1 7.191 0.033 . 1 . . . . . 9 ILE H . 51054 1 63 . 1 . 1 9 9 ILE HA H 1 4.276 0.020 . 1 . . . . . 9 ILE HA . 51054 1 64 . 1 . 1 9 9 ILE HB H 1 1.515 0.015 . 1 . . . . . 9 ILE HB . 51054 1 65 . 1 . 1 9 9 ILE HG12 H 1 0.917 0.017 . 2 . . . . . 9 ILE HG12 . 51054 1 66 . 1 . 1 9 9 ILE HG13 H 1 -0.185 0.013 . 2 . . . . . 9 ILE HG13 . 51054 1 67 . 1 . 1 9 9 ILE HG21 H 1 0.515 0.007 . 1 . . . . . 9 ILE HG21 . 51054 1 68 . 1 . 1 9 9 ILE HG22 H 1 0.515 0.007 . 1 . . . . . 9 ILE HG22 . 51054 1 69 . 1 . 1 9 9 ILE HG23 H 1 0.515 0.007 . 1 . . . . . 9 ILE HG23 . 51054 1 70 . 1 . 1 9 9 ILE HD11 H 1 -0.004 0.011 . 1 . . . . . 9 ILE HD11 . 51054 1 71 . 1 . 1 9 9 ILE HD12 H 1 -0.004 0.011 . 1 . . . . . 9 ILE HD12 . 51054 1 72 . 1 . 1 9 9 ILE HD13 H 1 -0.004 0.011 . 1 . . . . . 9 ILE HD13 . 51054 1 73 . 1 . 1 9 9 ILE CA C 13 57.954 0.233 . 1 . . . . . 9 ILE CA . 51054 1 74 . 1 . 1 9 9 ILE CB C 13 39.862 0.074 . 1 . . . . . 9 ILE CB . 51054 1 75 . 1 . 1 9 9 ILE CG1 C 13 26.958 0.095 . 1 . . . . . 9 ILE CG1 . 51054 1 76 . 1 . 1 9 9 ILE CG2 C 13 17.357 0.073 . 1 . . . . . 9 ILE CG2 . 51054 1 77 . 1 . 1 9 9 ILE CD1 C 13 12.436 0.067 . 1 . . . . . 9 ILE CD1 . 51054 1 78 . 1 . 1 9 9 ILE N N 15 121.760 0.256 . 1 . . . . . 9 ILE N . 51054 1 79 . 1 . 1 10 10 PRO HA H 1 4.573 0.027 . 1 . . . . . 10 PRO HA . 51054 1 80 . 1 . 1 10 10 PRO HB2 H 1 1.602 0.019 . 2 . . . . . 10 PRO HB2 . 51054 1 81 . 1 . 1 10 10 PRO HB3 H 1 2.466 0.024 . 2 . . . . . 10 PRO HB3 . 51054 1 82 . 1 . 1 10 10 PRO C C 13 177.876 0.000 . 1 . . . . . 10 PRO C . 51054 1 83 . 1 . 1 10 10 PRO CA C 13 63.027 0.144 . 1 . . . . . 10 PRO CA . 51054 1 84 . 1 . 1 10 10 PRO CB C 13 32.915 0.169 . 1 . . . . . 10 PRO CB . 51054 1 85 . 1 . 1 11 11 ASN H H 1 10.211 0.013 . 1 . . . . . 11 ASN H . 51054 1 86 . 1 . 1 11 11 ASN HA H 1 4.368 0.019 . 1 . . . . . 11 ASN HA . 51054 1 87 . 1 . 1 11 11 ASN HB2 H 1 2.556 0.019 . 2 . . . . . 11 ASN HB2 . 51054 1 88 . 1 . 1 11 11 ASN HB3 H 1 3.106 0.017 . 2 . . . . . 11 ASN HB3 . 51054 1 89 . 1 . 1 11 11 ASN C C 13 178.265 0.000 . 1 . . . . . 11 ASN C . 51054 1 90 . 1 . 1 11 11 ASN CA C 13 58.634 0.125 . 1 . . . . . 11 ASN CA . 51054 1 91 . 1 . 1 11 11 ASN CB C 13 39.692 0.215 . 1 . . . . . 11 ASN CB . 51054 1 92 . 1 . 1 11 11 ASN N N 15 128.858 0.289 . 1 . . . . . 11 ASN N . 51054 1 93 . 1 . 1 12 12 ARG H H 1 9.112 0.019 . 1 . . . . . 12 ARG H . 51054 1 94 . 1 . 1 12 12 ARG HA H 1 3.915 0.022 . 1 . . . . . 12 ARG HA . 51054 1 95 . 1 . 1 12 12 ARG HB2 H 1 2.210 0.023 . 2 . . . . . 12 ARG HB2 . 51054 1 96 . 1 . 1 12 12 ARG HB3 H 1 1.374 0.016 . 2 . . . . . 12 ARG HB3 . 51054 1 97 . 1 . 1 12 12 ARG C C 13 179.877 0.000 . 1 . . . . . 12 ARG C . 51054 1 98 . 1 . 1 12 12 ARG CA C 13 57.996 0.086 . 1 . . . . . 12 ARG CA . 51054 1 99 . 1 . 1 12 12 ARG CB C 13 30.154 0.112 . 1 . . . . . 12 ARG CB . 51054 1 100 . 1 . 1 12 12 ARG N N 15 114.014 0.244 . 1 . . . . . 12 ARG N . 51054 1 101 . 1 . 1 13 13 ILE H H 1 7.169 0.030 . 1 . . . . . 13 ILE H . 51054 1 102 . 1 . 1 13 13 ILE HA H 1 4.175 0.008 . 1 . . . . . 13 ILE HA . 51054 1 103 . 1 . 1 13 13 ILE HB H 1 2.470 0.019 . 1 . . . . . 13 ILE HB . 51054 1 104 . 1 . 1 13 13 ILE HG12 H 1 2.238 0.018 . 2 . . . . . 13 ILE HG12 . 51054 1 105 . 1 . 1 13 13 ILE HG13 H 1 1.536 0.013 . 2 . . . . . 13 ILE HG13 . 51054 1 106 . 1 . 1 13 13 ILE HG21 H 1 1.183 0.019 . 1 . . . . . 13 ILE HG21 . 51054 1 107 . 1 . 1 13 13 ILE HG22 H 1 1.183 0.019 . 1 . . . . . 13 ILE HG22 . 51054 1 108 . 1 . 1 13 13 ILE HG23 H 1 1.183 0.019 . 1 . . . . . 13 ILE HG23 . 51054 1 109 . 1 . 1 13 13 ILE HD11 H 1 1.037 0.007 . 1 . . . . . 13 ILE HD11 . 51054 1 110 . 1 . 1 13 13 ILE HD12 H 1 1.037 0.007 . 1 . . . . . 13 ILE HD12 . 51054 1 111 . 1 . 1 13 13 ILE HD13 H 1 1.037 0.007 . 1 . . . . . 13 ILE HD13 . 51054 1 112 . 1 . 1 13 13 ILE C C 13 176.784 0.000 . 1 . . . . . 13 ILE C . 51054 1 113 . 1 . 1 13 13 ILE CA C 13 59.625 0.080 . 1 . . . . . 13 ILE CA . 51054 1 114 . 1 . 1 13 13 ILE CB C 13 35.858 0.067 . 1 . . . . . 13 ILE CB . 51054 1 115 . 1 . 1 13 13 ILE CG1 C 13 26.554 0.136 . 1 . . . . . 13 ILE CG1 . 51054 1 116 . 1 . 1 13 13 ILE CG2 C 13 17.716 0.098 . 1 . . . . . 13 ILE CG2 . 51054 1 117 . 1 . 1 13 13 ILE CD1 C 13 8.787 0.081 . 1 . . . . . 13 ILE CD1 . 51054 1 118 . 1 . 1 13 13 ILE N N 15 118.011 0.246 . 1 . . . . . 13 ILE N . 51054 1 119 . 1 . 1 14 14 MET H H 1 7.725 0.034 . 1 . . . . . 14 MET H . 51054 1 120 . 1 . 1 14 14 MET C C 13 176.609 0.000 . 1 . . . . . 14 MET C . 51054 1 121 . 1 . 1 14 14 MET CA C 13 59.244 0.078 . 1 . . . . . 14 MET CA . 51054 1 122 . 1 . 1 14 14 MET CB C 13 33.306 0.062 . 1 . . . . . 14 MET CB . 51054 1 123 . 1 . 1 14 14 MET N N 15 118.453 0.331 . 1 . . . . . 14 MET N . 51054 1 124 . 1 . 1 15 15 ARG H H 1 7.525 0.025 . 1 . . . . . 15 ARG H . 51054 1 125 . 1 . 1 15 15 ARG HA H 1 4.375 0.027 . 1 . . . . . 15 ARG HA . 51054 1 126 . 1 . 1 15 15 ARG HB2 H 1 1.614 0.003 . 2 . . . . . 15 ARG HB2 . 51054 1 127 . 1 . 1 15 15 ARG HB3 H 1 1.851 0.012 . 2 . . . . . 15 ARG HB3 . 51054 1 128 . 1 . 1 15 15 ARG HG2 H 1 1.383 0.000 . 2 . . . . . 15 ARG HG2 . 51054 1 129 . 1 . 1 15 15 ARG HG3 H 1 1.884 0.012 . 2 . . . . . 15 ARG HG3 . 51054 1 130 . 1 . 1 15 15 ARG HD2 H 1 2.891 0.040 . 1 . . . . . 15 ARG HD2 . 51054 1 131 . 1 . 1 15 15 ARG C C 13 177.371 0.000 . 1 . . . . . 15 ARG C . 51054 1 132 . 1 . 1 15 15 ARG CA C 13 56.270 0.050 . 1 . . . . . 15 ARG CA . 51054 1 133 . 1 . 1 15 15 ARG CB C 13 31.855 0.125 . 1 . . . . . 15 ARG CB . 51054 1 134 . 1 . 1 15 15 ARG N N 15 111.993 0.270 . 1 . . . . . 15 ARG N . 51054 1 135 . 1 . 1 16 16 THR H H 1 7.066 0.032 . 1 . . . . . 16 THR H . 51054 1 136 . 1 . 1 16 16 THR HA H 1 4.774 0.022 . 1 . . . . . 16 THR HA . 51054 1 137 . 1 . 1 16 16 THR HB H 1 4.665 0.024 . 1 . . . . . 16 THR HB . 51054 1 138 . 1 . 1 16 16 THR HG21 H 1 1.686 0.010 . 1 . . . . . 16 THR HG21 . 51054 1 139 . 1 . 1 16 16 THR HG22 H 1 1.686 0.010 . 1 . . . . . 16 THR HG22 . 51054 1 140 . 1 . 1 16 16 THR HG23 H 1 1.686 0.010 . 1 . . . . . 16 THR HG23 . 51054 1 141 . 1 . 1 16 16 THR CA C 13 60.033 0.270 . 1 . . . . . 16 THR CA . 51054 1 142 . 1 . 1 16 16 THR CB C 13 69.050 0.169 . 1 . . . . . 16 THR CB . 51054 1 143 . 1 . 1 16 16 THR CG2 C 13 20.019 0.058 . 1 . . . . . 16 THR CG2 . 51054 1 144 . 1 . 1 16 16 THR N N 15 115.481 0.253 . 1 . . . . . 16 THR N . 51054 1 145 . 1 . 1 17 17 PRO HA H 1 4.961 0.012 . 1 . . . . . 17 PRO HA . 51054 1 146 . 1 . 1 17 17 PRO HB2 H 1 2.189 0.026 . 2 . . . . . 17 PRO HB2 . 51054 1 147 . 1 . 1 17 17 PRO HB3 H 1 2.116 0.023 . 2 . . . . . 17 PRO HB3 . 51054 1 148 . 1 . 1 17 17 PRO C C 13 180.349 0.000 . 1 . . . . . 17 PRO C . 51054 1 149 . 1 . 1 17 17 PRO CA C 13 62.908 0.100 . 1 . . . . . 17 PRO CA . 51054 1 150 . 1 . 1 17 17 PRO CB C 13 31.588 0.110 . 1 . . . . . 17 PRO CB . 51054 1 151 . 1 . 1 18 18 CYS H H 1 8.431 0.033 . 1 . . . . . 18 CYS H . 51054 1 152 . 1 . 1 18 18 CYS HA H 1 4.253 0.017 . 1 . . . . . 18 CYS HA . 51054 1 153 . 1 . 1 18 18 CYS HB2 H 1 3.519 0.018 . 2 . . . . . 18 CYS HB2 . 51054 1 154 . 1 . 1 18 18 CYS HB3 H 1 2.922 0.031 . 2 . . . . . 18 CYS HB3 . 51054 1 155 . 1 . 1 18 18 CYS C C 13 173.532 0.000 . 1 . . . . . 18 CYS C . 51054 1 156 . 1 . 1 18 18 CYS CA C 13 55.378 0.089 . 1 . . . . . 18 CYS CA . 51054 1 157 . 1 . 1 18 18 CYS CB C 13 43.328 0.135 . 1 . . . . . 18 CYS CB . 51054 1 158 . 1 . 1 18 18 CYS N N 15 120.897 0.241 . 1 . . . . . 18 CYS N . 51054 1 159 . 1 . 1 19 19 THR H H 1 9.141 0.024 . 1 . . . . . 19 THR H . 51054 1 160 . 1 . 1 19 19 THR HA H 1 4.241 0.016 . 1 . . . . . 19 THR HA . 51054 1 161 . 1 . 1 19 19 THR HB H 1 4.882 0.023 . 1 . . . . . 19 THR HB . 51054 1 162 . 1 . 1 19 19 THR HG1 H 1 5.557 0.027 . 1 . . . . . 19 THR HG1 . 51054 1 163 . 1 . 1 19 19 THR HG21 H 1 1.314 0.015 . 1 . . . . . 19 THR HG21 . 51054 1 164 . 1 . 1 19 19 THR HG22 H 1 1.314 0.015 . 1 . . . . . 19 THR HG22 . 51054 1 165 . 1 . 1 19 19 THR HG23 H 1 1.314 0.015 . 1 . . . . . 19 THR HG23 . 51054 1 166 . 1 . 1 19 19 THR C C 13 175.730 0.000 . 1 . . . . . 19 THR C . 51054 1 167 . 1 . 1 19 19 THR CA C 13 59.614 0.089 . 1 . . . . . 19 THR CA . 51054 1 168 . 1 . 1 19 19 THR CB C 13 71.682 0.153 . 1 . . . . . 19 THR CB . 51054 1 169 . 1 . 1 19 19 THR CG2 C 13 22.303 0.113 . 1 . . . . . 19 THR CG2 . 51054 1 170 . 1 . 1 19 19 THR N N 15 109.650 0.246 . 1 . . . . . 19 THR N . 51054 1 171 . 1 . 1 20 20 ALA H H 1 9.190 0.015 . 1 . . . . . 20 ALA H . 51054 1 172 . 1 . 1 20 20 ALA HA H 1 3.210 0.011 . 1 . . . . . 20 ALA HA . 51054 1 173 . 1 . 1 20 20 ALA HB1 H 1 1.398 0.030 . 1 . . . . . 20 ALA HB1 . 51054 1 174 . 1 . 1 20 20 ALA HB2 H 1 1.398 0.030 . 1 . . . . . 20 ALA HB2 . 51054 1 175 . 1 . 1 20 20 ALA HB3 H 1 1.398 0.030 . 1 . . . . . 20 ALA HB3 . 51054 1 176 . 1 . 1 20 20 ALA C C 13 179.250 0.000 . 1 . . . . . 20 ALA C . 51054 1 177 . 1 . 1 20 20 ALA CA C 13 55.000 0.145 . 1 . . . . . 20 ALA CA . 51054 1 178 . 1 . 1 20 20 ALA CB C 13 18.644 0.204 . 1 . . . . . 20 ALA CB . 51054 1 179 . 1 . 1 20 20 ALA N N 15 121.863 0.233 . 1 . . . . . 20 ALA N . 51054 1 180 . 1 . 1 21 21 GLU H H 1 8.442 0.029 . 1 . . . . . 21 GLU H . 51054 1 181 . 1 . 1 21 21 GLU HA H 1 3.733 0.026 . 1 . . . . . 21 GLU HA . 51054 1 182 . 1 . 1 21 21 GLU HB2 H 1 2.159 0.021 . 2 . . . . . 21 GLU HB2 . 51054 1 183 . 1 . 1 21 21 GLU HB3 H 1 1.869 0.036 . 2 . . . . . 21 GLU HB3 . 51054 1 184 . 1 . 1 21 21 GLU C C 13 180.277 0.000 . 1 . . . . . 21 GLU C . 51054 1 185 . 1 . 1 21 21 GLU CA C 13 61.833 0.137 . 1 . . . . . 21 GLU CA . 51054 1 186 . 1 . 1 21 21 GLU CB C 13 27.467 0.136 . 1 . . . . . 21 GLU CB . 51054 1 187 . 1 . 1 21 21 GLU N N 15 115.723 0.237 . 1 . . . . . 21 GLU N . 51054 1 188 . 1 . 1 22 22 GLN H H 1 7.710 0.025 . 1 . . . . . 22 GLN H . 51054 1 189 . 1 . 1 22 22 GLN HA H 1 3.793 0.030 . 1 . . . . . 22 GLN HA . 51054 1 190 . 1 . 1 22 22 GLN HB2 H 1 2.628 0.029 . 2 . . . . . 22 GLN HB2 . 51054 1 191 . 1 . 1 22 22 GLN HB3 H 1 2.228 0.019 . 2 . . . . . 22 GLN HB3 . 51054 1 192 . 1 . 1 22 22 GLN C C 13 177.522 0.000 . 1 . . . . . 22 GLN C . 51054 1 193 . 1 . 1 22 22 GLN CA C 13 59.988 0.129 . 1 . . . . . 22 GLN CA . 51054 1 194 . 1 . 1 22 22 GLN CB C 13 28.361 0.195 . 1 . . . . . 22 GLN CB . 51054 1 195 . 1 . 1 22 22 GLN N N 15 121.690 0.272 . 1 . . . . . 22 GLN N . 51054 1 196 . 1 . 1 23 23 ILE H H 1 7.449 0.028 . 1 . . . . . 23 ILE H . 51054 1 197 . 1 . 1 23 23 ILE HA H 1 3.225 0.011 . 1 . . . . . 23 ILE HA . 51054 1 198 . 1 . 1 23 23 ILE HB H 1 1.877 0.011 . 1 . . . . . 23 ILE HB . 51054 1 199 . 1 . 1 23 23 ILE HG12 H 1 1.415 0.020 . 2 . . . . . 23 ILE HG12 . 51054 1 200 . 1 . 1 23 23 ILE HG13 H 1 0.917 0.013 . 2 . . . . . 23 ILE HG13 . 51054 1 201 . 1 . 1 23 23 ILE HG21 H 1 0.676 0.018 . 1 . . . . . 23 ILE HG21 . 51054 1 202 . 1 . 1 23 23 ILE HG22 H 1 0.676 0.018 . 1 . . . . . 23 ILE HG22 . 51054 1 203 . 1 . 1 23 23 ILE HG23 H 1 0.676 0.018 . 1 . . . . . 23 ILE HG23 . 51054 1 204 . 1 . 1 23 23 ILE HD11 H 1 0.599 0.012 . 1 . . . . . 23 ILE HD11 . 51054 1 205 . 1 . 1 23 23 ILE HD12 H 1 0.599 0.012 . 1 . . . . . 23 ILE HD12 . 51054 1 206 . 1 . 1 23 23 ILE HD13 H 1 0.599 0.012 . 1 . . . . . 23 ILE HD13 . 51054 1 207 . 1 . 1 23 23 ILE C C 13 177.532 0.000 . 1 . . . . . 23 ILE C . 51054 1 208 . 1 . 1 23 23 ILE CA C 13 64.797 0.097 . 1 . . . . . 23 ILE CA . 51054 1 209 . 1 . 1 23 23 ILE CB C 13 36.987 0.093 . 1 . . . . . 23 ILE CB . 51054 1 210 . 1 . 1 23 23 ILE CG1 C 13 29.696 0.122 . 1 . . . . . 23 ILE CG1 . 51054 1 211 . 1 . 1 23 23 ILE CG2 C 13 16.574 0.100 . 1 . . . . . 23 ILE CG2 . 51054 1 212 . 1 . 1 23 23 ILE CD1 C 13 13.579 0.069 . 1 . . . . . 23 ILE CD1 . 51054 1 213 . 1 . 1 23 23 ILE N N 15 119.545 0.235 . 1 . . . . . 23 ILE N . 51054 1 214 . 1 . 1 24 24 MET H H 1 8.473 0.026 . 1 . . . . . 24 MET H . 51054 1 215 . 1 . 1 24 24 MET HA H 1 3.333 0.010 . 1 . . . . . 24 MET HA . 51054 1 216 . 1 . 1 24 24 MET HB2 H 1 1.646 0.015 . 1 . . . . . 24 MET HB2 . 51054 1 217 . 1 . 1 24 24 MET HG2 H 1 2.419 0.014 . 1 . . . . . 24 MET HG2 . 51054 1 218 . 1 . 1 24 24 MET HE1 H 1 0.699 0.008 . 1 . . . . . 24 MET HE1 . 51054 1 219 . 1 . 1 24 24 MET HE2 H 1 0.699 0.008 . 1 . . . . . 24 MET HE2 . 51054 1 220 . 1 . 1 24 24 MET HE3 H 1 0.699 0.008 . 1 . . . . . 24 MET HE3 . 51054 1 221 . 1 . 1 24 24 MET C C 13 176.364 0.000 . 1 . . . . . 24 MET C . 51054 1 222 . 1 . 1 24 24 MET CA C 13 59.759 0.080 . 1 . . . . . 24 MET CA . 51054 1 223 . 1 . 1 24 24 MET CB C 13 34.623 0.110 . 1 . . . . . 24 MET CB . 51054 1 224 . 1 . 1 24 24 MET CG C 13 33.837 0.119 . 1 . . . . . 24 MET CG . 51054 1 225 . 1 . 1 24 24 MET CE C 13 17.278 0.047 . 1 . . . . . 24 MET CE . 51054 1 226 . 1 . 1 24 24 MET N N 15 118.147 0.262 . 1 . . . . . 24 MET N . 51054 1 227 . 1 . 1 25 25 ALA H H 1 7.641 0.029 . 1 . . . . . 25 ALA H . 51054 1 228 . 1 . 1 25 25 ALA HA H 1 3.212 0.013 . 1 . . . . . 25 ALA HA . 51054 1 229 . 1 . 1 25 25 ALA HB1 H 1 1.010 0.014 . 1 . . . . . 25 ALA HB1 . 51054 1 230 . 1 . 1 25 25 ALA HB2 H 1 1.010 0.014 . 1 . . . . . 25 ALA HB2 . 51054 1 231 . 1 . 1 25 25 ALA HB3 H 1 1.010 0.014 . 1 . . . . . 25 ALA HB3 . 51054 1 232 . 1 . 1 25 25 ALA C C 13 179.171 0.000 . 1 . . . . . 25 ALA C . 51054 1 233 . 1 . 1 25 25 ALA CA C 13 54.634 0.121 . 1 . . . . . 25 ALA CA . 51054 1 234 . 1 . 1 25 25 ALA CB C 13 18.757 0.117 . 1 . . . . . 25 ALA CB . 51054 1 235 . 1 . 1 25 25 ALA N N 15 120.861 0.231 . 1 . . . . . 25 ALA N . 51054 1 236 . 1 . 1 26 26 ALA H H 1 7.202 0.027 . 1 . . . . . 26 ALA H . 51054 1 237 . 1 . 1 26 26 ALA HA H 1 3.569 0.015 . 1 . . . . . 26 ALA HA . 51054 1 238 . 1 . 1 26 26 ALA HB1 H 1 1.120 0.022 . 1 . . . . . 26 ALA HB1 . 51054 1 239 . 1 . 1 26 26 ALA HB2 H 1 1.120 0.022 . 1 . . . . . 26 ALA HB2 . 51054 1 240 . 1 . 1 26 26 ALA HB3 H 1 1.120 0.022 . 1 . . . . . 26 ALA HB3 . 51054 1 241 . 1 . 1 26 26 ALA C C 13 179.211 0.000 . 1 . . . . . 26 ALA C . 51054 1 242 . 1 . 1 26 26 ALA CA C 13 54.265 0.064 . 1 . . . . . 26 ALA CA . 51054 1 243 . 1 . 1 26 26 ALA CB C 13 18.876 0.186 . 1 . . . . . 26 ALA CB . 51054 1 244 . 1 . 1 26 26 ALA N N 15 119.049 0.262 . 1 . . . . . 26 ALA N . 51054 1 245 . 1 . 1 27 27 ALA H H 1 8.409 0.028 . 1 . . . . . 27 ALA H . 51054 1 246 . 1 . 1 27 27 ALA HA H 1 3.464 0.015 . 1 . . . . . 27 ALA HA . 51054 1 247 . 1 . 1 27 27 ALA HB1 H 1 1.200 0.014 . 1 . . . . . 27 ALA HB1 . 51054 1 248 . 1 . 1 27 27 ALA HB2 H 1 1.200 0.014 . 1 . . . . . 27 ALA HB2 . 51054 1 249 . 1 . 1 27 27 ALA HB3 H 1 1.200 0.014 . 1 . . . . . 27 ALA HB3 . 51054 1 250 . 1 . 1 27 27 ALA C C 13 177.369 0.000 . 1 . . . . . 27 ALA C . 51054 1 251 . 1 . 1 27 27 ALA CA C 13 54.933 0.099 . 1 . . . . . 27 ALA CA . 51054 1 252 . 1 . 1 27 27 ALA CB C 13 17.699 0.065 . 1 . . . . . 27 ALA CB . 51054 1 253 . 1 . 1 27 27 ALA N N 15 120.761 0.308 . 1 . . . . . 27 ALA N . 51054 1 254 . 1 . 1 28 28 ARG H H 1 7.701 0.024 . 1 . . . . . 28 ARG H . 51054 1 255 . 1 . 1 28 28 ARG HA H 1 3.048 0.011 . 1 . . . . . 28 ARG HA . 51054 1 256 . 1 . 1 28 28 ARG HB2 H 1 0.110 0.017 . 2 . . . . . 28 ARG HB2 . 51054 1 257 . 1 . 1 28 28 ARG HB3 H 1 1.544 0.022 . 2 . . . . . 28 ARG HB3 . 51054 1 258 . 1 . 1 28 28 ARG HG2 H 1 1.101 0.013 . 2 . . . . . 28 ARG HG2 . 51054 1 259 . 1 . 1 28 28 ARG HG3 H 1 1.272 0.020 . 2 . . . . . 28 ARG HG3 . 51054 1 260 . 1 . 1 28 28 ARG HD2 H 1 3.144 0.020 . 2 . . . . . 28 ARG HD2 . 51054 1 261 . 1 . 1 28 28 ARG HD3 H 1 2.504 0.020 . 2 . . . . . 28 ARG HD3 . 51054 1 262 . 1 . 1 28 28 ARG C C 13 175.732 0.000 . 1 . . . . . 28 ARG C . 51054 1 263 . 1 . 1 28 28 ARG CA C 13 59.374 0.077 . 1 . . . . . 28 ARG CA . 51054 1 264 . 1 . 1 28 28 ARG CB C 13 29.563 0.164 . 1 . . . . . 28 ARG CB . 51054 1 265 . 1 . 1 28 28 ARG CG C 13 25.153 0.123 . 1 . . . . . 28 ARG CG . 51054 1 266 . 1 . 1 28 28 ARG CD C 13 44.070 0.119 . 1 . . . . . 28 ARG CD . 51054 1 267 . 1 . 1 28 28 ARG N N 15 116.974 0.244 . 1 . . . . . 28 ARG N . 51054 1 268 . 1 . 1 29 29 ASP H H 1 6.684 0.029 . 1 . . . . . 29 ASP H . 51054 1 269 . 1 . 1 29 29 ASP HA H 1 4.729 0.028 . 1 . . . . . 29 ASP HA . 51054 1 270 . 1 . 1 29 29 ASP HB2 H 1 2.687 0.028 . 1 . . . . . 29 ASP HB2 . 51054 1 271 . 1 . 1 29 29 ASP C C 13 178.010 0.000 . 1 . . . . . 29 ASP C . 51054 1 272 . 1 . 1 29 29 ASP CA C 13 56.372 0.166 . 1 . . . . . 29 ASP CA . 51054 1 273 . 1 . 1 29 29 ASP CB C 13 41.606 0.131 . 1 . . . . . 29 ASP CB . 51054 1 274 . 1 . 1 29 29 ASP N N 15 113.991 0.232 . 1 . . . . . 29 ASP N . 51054 1 275 . 1 . 1 30 30 VAL H H 1 8.852 0.020 . 1 . . . . . 30 VAL H . 51054 1 276 . 1 . 1 30 30 VAL HA H 1 4.466 0.012 . 1 . . . . . 30 VAL HA . 51054 1 277 . 1 . 1 30 30 VAL HB H 1 2.295 0.016 . 1 . . . . . 30 VAL HB . 51054 1 278 . 1 . 1 30 30 VAL HG11 H 1 0.930 0.019 . 2 . . . . . 30 VAL HG11 . 51054 1 279 . 1 . 1 30 30 VAL HG12 H 1 0.930 0.019 . 2 . . . . . 30 VAL HG12 . 51054 1 280 . 1 . 1 30 30 VAL HG13 H 1 0.930 0.019 . 2 . . . . . 30 VAL HG13 . 51054 1 281 . 1 . 1 30 30 VAL HG21 H 1 0.700 0.015 . 2 . . . . . 30 VAL HG21 . 51054 1 282 . 1 . 1 30 30 VAL HG22 H 1 0.700 0.015 . 2 . . . . . 30 VAL HG22 . 51054 1 283 . 1 . 1 30 30 VAL HG23 H 1 0.700 0.015 . 2 . . . . . 30 VAL HG23 . 51054 1 284 . 1 . 1 30 30 VAL C C 13 176.674 0.000 . 1 . . . . . 30 VAL C . 51054 1 285 . 1 . 1 30 30 VAL CA C 13 62.016 0.125 . 1 . . . . . 30 VAL CA . 51054 1 286 . 1 . 1 30 30 VAL CB C 13 33.193 0.180 . 1 . . . . . 30 VAL CB . 51054 1 287 . 1 . 1 30 30 VAL CG1 C 13 21.319 0.217 . 2 . . . . . 30 VAL CG1 . 51054 1 288 . 1 . 1 30 30 VAL CG2 C 13 18.960 0.152 . 2 . . . . . 30 VAL CG2 . 51054 1 289 . 1 . 1 30 30 VAL N N 15 112.651 0.247 . 1 . . . . . 30 VAL N . 51054 1 290 . 1 . 1 31 31 GLU H H 1 8.712 0.022 . 1 . . . . . 31 GLU H . 51054 1 291 . 1 . 1 31 31 GLU HA H 1 5.058 0.011 . 1 . . . . . 31 GLU HA . 51054 1 292 . 1 . 1 31 31 GLU HB2 H 1 2.388 0.017 . 2 . . . . . 31 GLU HB2 . 51054 1 293 . 1 . 1 31 31 GLU HB3 H 1 1.223 0.013 . 2 . . . . . 31 GLU HB3 . 51054 1 294 . 1 . 1 31 31 GLU HG2 H 1 2.152 0.021 . 1 . . . . . 31 GLU HG2 . 51054 1 295 . 1 . 1 31 31 GLU CA C 13 53.961 0.097 . 1 . . . . . 31 GLU CA . 51054 1 296 . 1 . 1 31 31 GLU CB C 13 30.536 0.138 . 1 . . . . . 31 GLU CB . 51054 1 297 . 1 . 1 31 31 GLU CG C 13 34.547 0.209 . 1 . . . . . 31 GLU CG . 51054 1 298 . 1 . 1 31 31 GLU N N 15 123.295 0.235 . 1 . . . . . 31 GLU N . 51054 1 299 . 1 . 1 32 32 PRO HA H 1 4.189 0.015 . 1 . . . . . 32 PRO HA . 51054 1 300 . 1 . 1 32 32 PRO HB2 H 1 2.024 0.023 . 2 . . . . . 32 PRO HB2 . 51054 1 301 . 1 . 1 32 32 PRO HB3 H 1 2.384 0.016 . 2 . . . . . 32 PRO HB3 . 51054 1 302 . 1 . 1 32 32 PRO HD2 H 1 3.020 0.014 . 2 . . . . . 32 PRO HD2 . 51054 1 303 . 1 . 1 32 32 PRO HD3 H 1 3.517 0.015 . 2 . . . . . 32 PRO HD3 . 51054 1 304 . 1 . 1 32 32 PRO C C 13 179.569 0.000 . 1 . . . . . 32 PRO C . 51054 1 305 . 1 . 1 32 32 PRO CA C 13 65.536 0.131 . 1 . . . . . 32 PRO CA . 51054 1 306 . 1 . 1 32 32 PRO CB C 13 31.483 0.193 . 1 . . . . . 32 PRO CB . 51054 1 307 . 1 . 1 32 32 PRO CD C 13 50.622 0.037 . 1 . . . . . 32 PRO CD . 51054 1 308 . 1 . 1 33 33 VAL H H 1 7.681 0.030 . 1 . . . . . 33 VAL H . 51054 1 309 . 1 . 1 33 33 VAL HA H 1 3.736 0.016 . 1 . . . . . 33 VAL HA . 51054 1 310 . 1 . 1 33 33 VAL HB H 1 1.839 0.024 . 1 . . . . . 33 VAL HB . 51054 1 311 . 1 . 1 33 33 VAL HG11 H 1 0.932 0.023 . 2 . . . . . 33 VAL HG11 . 51054 1 312 . 1 . 1 33 33 VAL HG12 H 1 0.932 0.023 . 2 . . . . . 33 VAL HG12 . 51054 1 313 . 1 . 1 33 33 VAL HG13 H 1 0.932 0.023 . 2 . . . . . 33 VAL HG13 . 51054 1 314 . 1 . 1 33 33 VAL HG21 H 1 0.667 0.011 . 2 . . . . . 33 VAL HG21 . 51054 1 315 . 1 . 1 33 33 VAL HG22 H 1 0.667 0.011 . 2 . . . . . 33 VAL HG22 . 51054 1 316 . 1 . 1 33 33 VAL HG23 H 1 0.667 0.011 . 2 . . . . . 33 VAL HG23 . 51054 1 317 . 1 . 1 33 33 VAL C C 13 178.127 0.000 . 1 . . . . . 33 VAL C . 51054 1 318 . 1 . 1 33 33 VAL CA C 13 66.149 0.108 . 1 . . . . . 33 VAL CA . 51054 1 319 . 1 . 1 33 33 VAL CB C 13 31.447 0.188 . 1 . . . . . 33 VAL CB . 51054 1 320 . 1 . 1 33 33 VAL CG1 C 13 22.414 0.233 . 2 . . . . . 33 VAL CG1 . 51054 1 321 . 1 . 1 33 33 VAL CG2 C 13 20.509 0.103 . 2 . . . . . 33 VAL CG2 . 51054 1 322 . 1 . 1 33 33 VAL N N 15 118.831 0.292 . 1 . . . . . 33 VAL N . 51054 1 323 . 1 . 1 34 34 TYR H H 1 7.706 0.090 . 1 . . . . . 34 TYR H . 51054 1 324 . 1 . 1 34 34 TYR HA H 1 3.869 0.017 . 1 . . . . . 34 TYR HA . 51054 1 325 . 1 . 1 34 34 TYR HB2 H 1 2.876 0.015 . 2 . . . . . 34 TYR HB2 . 51054 1 326 . 1 . 1 34 34 TYR HB3 H 1 2.757 0.020 . 2 . . . . . 34 TYR HB3 . 51054 1 327 . 1 . 1 34 34 TYR C C 13 179.427 0.000 . 1 . . . . . 34 TYR C . 51054 1 328 . 1 . 1 34 34 TYR CA C 13 62.578 0.131 . 1 . . . . . 34 TYR CA . 51054 1 329 . 1 . 1 34 34 TYR CB C 13 38.183 0.122 . 1 . . . . . 34 TYR CB . 51054 1 330 . 1 . 1 34 34 TYR N N 15 120.823 0.388 . 1 . . . . . 34 TYR N . 51054 1 331 . 1 . 1 35 35 TYR H H 1 8.207 0.030 . 1 . . . . . 35 TYR H . 51054 1 332 . 1 . 1 35 35 TYR HA H 1 3.833 0.026 . 1 . . . . . 35 TYR HA . 51054 1 333 . 1 . 1 35 35 TYR HB2 H 1 2.485 0.020 . 2 . . . . . 35 TYR HB2 . 51054 1 334 . 1 . 1 35 35 TYR HB3 H 1 2.772 0.027 . 2 . . . . . 35 TYR HB3 . 51054 1 335 . 1 . 1 35 35 TYR HD1 H 1 7.022 0.021 . 1 . . . . . 35 TYR HD1 . 51054 1 336 . 1 . 1 35 35 TYR HD2 H 1 7.022 0.021 . 1 . . . . . 35 TYR HD2 . 51054 1 337 . 1 . 1 35 35 TYR HE1 H 1 6.749 0.019 . 1 . . . . . 35 TYR HE1 . 51054 1 338 . 1 . 1 35 35 TYR HE2 H 1 6.749 0.019 . 1 . . . . . 35 TYR HE2 . 51054 1 339 . 1 . 1 35 35 TYR C C 13 175.382 0.000 . 1 . . . . . 35 TYR C . 51054 1 340 . 1 . 1 35 35 TYR CA C 13 62.362 0.188 . 1 . . . . . 35 TYR CA . 51054 1 341 . 1 . 1 35 35 TYR CB C 13 38.442 0.198 . 1 . . . . . 35 TYR CB . 51054 1 342 . 1 . 1 35 35 TYR CD1 C 13 133.294 0.000 . 1 . . . . . 35 TYR CD1 . 51054 1 343 . 1 . 1 35 35 TYR CD2 C 13 133.294 0.000 . 1 . . . . . 35 TYR CD2 . 51054 1 344 . 1 . 1 35 35 TYR CE1 C 13 118.629 0.055 . 1 . . . . . 35 TYR CE1 . 51054 1 345 . 1 . 1 35 35 TYR CE2 C 13 118.629 0.055 . 1 . . . . . 35 TYR CE2 . 51054 1 346 . 1 . 1 35 35 TYR N N 15 118.738 0.309 . 1 . . . . . 35 TYR N . 51054 1 347 . 1 . 1 36 36 GLU H H 1 8.504 0.024 . 1 . . . . . 36 GLU H . 51054 1 348 . 1 . 1 36 36 GLU HA H 1 3.021 0.016 . 1 . . . . . 36 GLU HA . 51054 1 349 . 1 . 1 36 36 GLU HB2 H 1 1.994 0.022 . 2 . . . . . 36 GLU HB2 . 51054 1 350 . 1 . 1 36 36 GLU HB3 H 1 2.116 0.012 . 2 . . . . . 36 GLU HB3 . 51054 1 351 . 1 . 1 36 36 GLU HG2 H 1 2.465 0.018 . 2 . . . . . 36 GLU HG2 . 51054 1 352 . 1 . 1 36 36 GLU HG3 H 1 2.022 0.011 . 2 . . . . . 36 GLU HG3 . 51054 1 353 . 1 . 1 36 36 GLU C C 13 179.304 0.000 . 1 . . . . . 36 GLU C . 51054 1 354 . 1 . 1 36 36 GLU CA C 13 59.585 0.121 . 1 . . . . . 36 GLU CA . 51054 1 355 . 1 . 1 36 36 GLU CB C 13 29.111 0.170 . 1 . . . . . 36 GLU CB . 51054 1 356 . 1 . 1 36 36 GLU CG C 13 36.422 0.137 . 1 . . . . . 36 GLU CG . 51054 1 357 . 1 . 1 36 36 GLU N N 15 119.876 0.239 . 1 . . . . . 36 GLU N . 51054 1 358 . 1 . 1 37 37 ARG H H 1 8.203 0.031 . 1 . . . . . 37 ARG H . 51054 1 359 . 1 . 1 37 37 ARG C C 13 178.955 0.000 . 1 . . . . . 37 ARG C . 51054 1 360 . 1 . 1 37 37 ARG CA C 13 59.606 0.003 . 1 . . . . . 37 ARG CA . 51054 1 361 . 1 . 1 37 37 ARG CB C 13 30.309 0.000 . 1 . . . . . 37 ARG CB . 51054 1 362 . 1 . 1 37 37 ARG N N 15 119.521 0.299 . 1 . . . . . 37 ARG N . 51054 1 363 . 1 . 1 38 38 TYR H H 1 7.495 0.040 . 1 . . . . . 38 TYR H . 51054 1 364 . 1 . 1 38 38 TYR HA H 1 4.319 0.024 . 1 . . . . . 38 TYR HA . 51054 1 365 . 1 . 1 38 38 TYR HB2 H 1 2.831 0.031 . 2 . . . . . 38 TYR HB2 . 51054 1 366 . 1 . 1 38 38 TYR HB3 H 1 2.638 0.034 . 2 . . . . . 38 TYR HB3 . 51054 1 367 . 1 . 1 38 38 TYR HD1 H 1 7.066 0.020 . 1 . . . . . 38 TYR HD1 . 51054 1 368 . 1 . 1 38 38 TYR HD2 H 1 7.066 0.020 . 1 . . . . . 38 TYR HD2 . 51054 1 369 . 1 . 1 38 38 TYR HE1 H 1 7.211 0.024 . 1 . . . . . 38 TYR HE1 . 51054 1 370 . 1 . 1 38 38 TYR HE2 H 1 7.211 0.024 . 1 . . . . . 38 TYR HE2 . 51054 1 371 . 1 . 1 38 38 TYR C C 13 176.811 0.000 . 1 . . . . . 38 TYR C . 51054 1 372 . 1 . 1 38 38 TYR CA C 13 61.367 0.134 . 1 . . . . . 38 TYR CA . 51054 1 373 . 1 . 1 38 38 TYR CB C 13 39.170 0.241 . 1 . . . . . 38 TYR CB . 51054 1 374 . 1 . 1 38 38 TYR N N 15 120.930 0.270 . 1 . . . . . 38 TYR N . 51054 1 375 . 1 . 1 39 39 MET H H 1 8.165 0.032 . 1 . . . . . 39 MET H . 51054 1 376 . 1 . 1 39 39 MET HA H 1 4.280 0.021 . 1 . . . . . 39 MET HA . 51054 1 377 . 1 . 1 39 39 MET HB2 H 1 0.793 0.024 . 2 . . . . . 39 MET HB2 . 51054 1 378 . 1 . 1 39 39 MET HB3 H 1 1.344 0.024 . 2 . . . . . 39 MET HB3 . 51054 1 379 . 1 . 1 39 39 MET HG2 H 1 1.215 0.006 . 2 . . . . . 39 MET HG2 . 51054 1 380 . 1 . 1 39 39 MET HG3 H 1 1.596 0.023 . 2 . . . . . 39 MET HG3 . 51054 1 381 . 1 . 1 39 39 MET HE1 H 1 1.706 0.016 . 1 . . . . . 39 MET HE1 . 51054 1 382 . 1 . 1 39 39 MET HE2 H 1 1.706 0.016 . 1 . . . . . 39 MET HE2 . 51054 1 383 . 1 . 1 39 39 MET HE3 H 1 1.706 0.016 . 1 . . . . . 39 MET HE3 . 51054 1 384 . 1 . 1 39 39 MET C C 13 179.463 0.000 . 1 . . . . . 39 MET C . 51054 1 385 . 1 . 1 39 39 MET CA C 13 55.457 0.122 . 1 . . . . . 39 MET CA . 51054 1 386 . 1 . 1 39 39 MET CB C 13 28.382 0.095 . 1 . . . . . 39 MET CB . 51054 1 387 . 1 . 1 39 39 MET CG C 13 30.632 0.144 . 1 . . . . . 39 MET CG . 51054 1 388 . 1 . 1 39 39 MET CE C 13 15.865 0.026 . 1 . . . . . 39 MET CE . 51054 1 389 . 1 . 1 39 39 MET N N 15 116.056 0.266 . 1 . . . . . 39 MET N . 51054 1 390 . 1 . 1 40 40 THR H H 1 8.093 0.033 . 1 . . . . . 40 THR H . 51054 1 391 . 1 . 1 40 40 THR HA H 1 3.686 0.014 . 1 . . . . . 40 THR HA . 51054 1 392 . 1 . 1 40 40 THR HB H 1 4.070 0.012 . 1 . . . . . 40 THR HB . 51054 1 393 . 1 . 1 40 40 THR HG21 H 1 1.110 0.034 . 1 . . . . . 40 THR HG21 . 51054 1 394 . 1 . 1 40 40 THR HG22 H 1 1.110 0.034 . 1 . . . . . 40 THR HG22 . 51054 1 395 . 1 . 1 40 40 THR HG23 H 1 1.110 0.034 . 1 . . . . . 40 THR HG23 . 51054 1 396 . 1 . 1 40 40 THR C C 13 175.106 0.000 . 1 . . . . . 40 THR C . 51054 1 397 . 1 . 1 40 40 THR CA C 13 66.696 0.119 . 1 . . . . . 40 THR CA . 51054 1 398 . 1 . 1 40 40 THR CB C 13 68.816 0.075 . 1 . . . . . 40 THR CB . 51054 1 399 . 1 . 1 40 40 THR CG2 C 13 21.000 0.190 . 1 . . . . . 40 THR CG2 . 51054 1 400 . 1 . 1 40 40 THR N N 15 115.877 0.306 . 1 . . . . . 40 THR N . 51054 1 401 . 1 . 1 41 41 ASP H H 1 7.044 0.029 . 1 . . . . . 41 ASP H . 51054 1 402 . 1 . 1 41 41 ASP HA H 1 4.347 0.023 . 1 . . . . . 41 ASP HA . 51054 1 403 . 1 . 1 41 41 ASP HB2 H 1 3.156 0.027 . 2 . . . . . 41 ASP HB2 . 51054 1 404 . 1 . 1 41 41 ASP HB3 H 1 2.761 0.026 . 2 . . . . . 41 ASP HB3 . 51054 1 405 . 1 . 1 41 41 ASP C C 13 177.645 0.000 . 1 . . . . . 41 ASP C . 51054 1 406 . 1 . 1 41 41 ASP CA C 13 56.601 0.203 . 1 . . . . . 41 ASP CA . 51054 1 407 . 1 . 1 41 41 ASP CB C 13 41.786 0.151 . 1 . . . . . 41 ASP CB . 51054 1 408 . 1 . 1 41 41 ASP N N 15 121.863 0.268 . 1 . . . . . 41 ASP N . 51054 1 409 . 1 . 1 42 42 TYR H H 1 8.697 0.025 . 1 . . . . . 42 TYR H . 51054 1 410 . 1 . 1 42 42 TYR HA H 1 3.213 0.009 . 1 . . . . . 42 TYR HA . 51054 1 411 . 1 . 1 42 42 TYR HB2 H 1 3.062 0.029 . 2 . . . . . 42 TYR HB2 . 51054 1 412 . 1 . 1 42 42 TYR HB3 H 1 2.767 0.016 . 2 . . . . . 42 TYR HB3 . 51054 1 413 . 1 . 1 42 42 TYR C C 13 177.932 0.000 . 1 . . . . . 42 TYR C . 51054 1 414 . 1 . 1 42 42 TYR CA C 13 61.520 0.076 . 1 . . . . . 42 TYR CA . 51054 1 415 . 1 . 1 42 42 TYR CB C 13 39.020 0.144 . 1 . . . . . 42 TYR CB . 51054 1 416 . 1 . 1 42 42 TYR N N 15 119.740 0.302 . 1 . . . . . 42 TYR N . 51054 1 417 . 1 . 1 43 43 LYS H H 1 8.565 0.024 . 1 . . . . . 43 LYS H . 51054 1 418 . 1 . 1 43 43 LYS HA H 1 3.605 0.012 . 1 . . . . . 43 LYS HA . 51054 1 419 . 1 . 1 43 43 LYS C C 13 176.447 0.000 . 1 . . . . . 43 LYS C . 51054 1 420 . 1 . 1 43 43 LYS CA C 13 58.075 0.136 . 1 . . . . . 43 LYS CA . 51054 1 421 . 1 . 1 43 43 LYS CB C 13 31.730 0.000 . 1 . . . . . 43 LYS CB . 51054 1 422 . 1 . 1 43 43 LYS N N 15 117.097 0.261 . 1 . . . . . 43 LYS N . 51054 1 423 . 1 . 1 44 44 ASN H H 1 7.073 0.034 . 1 . . . . . 44 ASN H . 51054 1 424 . 1 . 1 44 44 ASN HA H 1 4.655 0.025 . 1 . . . . . 44 ASN HA . 51054 1 425 . 1 . 1 44 44 ASN HB2 H 1 2.783 0.018 . 2 . . . . . 44 ASN HB2 . 51054 1 426 . 1 . 1 44 44 ASN HB3 H 1 2.691 0.017 . 2 . . . . . 44 ASN HB3 . 51054 1 427 . 1 . 1 44 44 ASN C C 13 175.151 0.000 . 1 . . . . . 44 ASN C . 51054 1 428 . 1 . 1 44 44 ASN CA C 13 52.784 0.241 . 1 . . . . . 44 ASN CA . 51054 1 429 . 1 . 1 44 44 ASN CB C 13 39.349 0.095 . 1 . . . . . 44 ASN CB . 51054 1 430 . 1 . 1 44 44 ASN N N 15 115.418 0.363 . 1 . . . . . 44 ASN N . 51054 1 431 . 1 . 1 45 45 LYS H H 1 7.135 0.025 . 1 . . . . . 45 LYS H . 51054 1 432 . 1 . 1 45 45 LYS HA H 1 4.336 0.012 . 1 . . . . . 45 LYS HA . 51054 1 433 . 1 . 1 45 45 LYS HB2 H 1 1.281 0.015 . 2 . . . . . 45 LYS HB2 . 51054 1 434 . 1 . 1 45 45 LYS HB3 H 1 0.958 0.015 . 2 . . . . . 45 LYS HB3 . 51054 1 435 . 1 . 1 45 45 LYS HG2 H 1 0.880 0.021 . 2 . . . . . 45 LYS HG2 . 51054 1 436 . 1 . 1 45 45 LYS HG3 H 1 -0.542 0.016 . 2 . . . . . 45 LYS HG3 . 51054 1 437 . 1 . 1 45 45 LYS HD2 H 1 0.982 0.011 . 2 . . . . . 45 LYS HD2 . 51054 1 438 . 1 . 1 45 45 LYS HD3 H 1 0.749 0.011 . 2 . . . . . 45 LYS HD3 . 51054 1 439 . 1 . 1 45 45 LYS HE2 H 1 1.405 0.012 . 2 . . . . . 45 LYS HE2 . 51054 1 440 . 1 . 1 45 45 LYS HE3 H 1 1.803 0.025 . 2 . . . . . 45 LYS HE3 . 51054 1 441 . 1 . 1 45 45 LYS CA C 13 51.378 0.102 . 1 . . . . . 45 LYS CA . 51054 1 442 . 1 . 1 45 45 LYS CB C 13 29.963 0.145 . 1 . . . . . 45 LYS CB . 51054 1 443 . 1 . 1 45 45 LYS CG C 13 21.600 0.168 . 1 . . . . . 45 LYS CG . 51054 1 444 . 1 . 1 45 45 LYS CD C 13 26.241 0.122 . 1 . . . . . 45 LYS CD . 51054 1 445 . 1 . 1 45 45 LYS CE C 13 40.748 0.130 . 1 . . . . . 45 LYS CE . 51054 1 446 . 1 . 1 45 45 LYS N N 15 119.521 0.222 . 1 . . . . . 45 LYS N . 51054 1 447 . 1 . 1 48 48 HIS HA H 1 4.471 0.022 . 1 . . . . . 48 HIS HA . 51054 1 448 . 1 . 1 48 48 HIS HB2 H 1 3.129 0.017 . 2 . . . . . 48 HIS HB2 . 51054 1 449 . 1 . 1 48 48 HIS HB3 H 1 3.004 0.023 . 2 . . . . . 48 HIS HB3 . 51054 1 450 . 1 . 1 48 48 HIS HD2 H 1 6.876 0.001 . 1 . . . . . 48 HIS HD2 . 51054 1 451 . 1 . 1 48 48 HIS C C 13 177.899 0.000 . 1 . . . . . 48 HIS C . 51054 1 452 . 1 . 1 48 48 HIS CA C 13 59.055 0.208 . 1 . . . . . 48 HIS CA . 51054 1 453 . 1 . 1 48 48 HIS CB C 13 28.943 0.137 . 1 . . . . . 48 HIS CB . 51054 1 454 . 1 . 1 48 48 HIS CD2 C 13 118.951 0.000 . 1 . . . . . 48 HIS CD2 . 51054 1 455 . 1 . 1 49 49 VAL H H 1 6.750 0.033 . 1 . . . . . 49 VAL H . 51054 1 456 . 1 . 1 49 49 VAL HA H 1 3.531 0.024 . 1 . . . . . 49 VAL HA . 51054 1 457 . 1 . 1 49 49 VAL HB H 1 1.748 0.021 . 1 . . . . . 49 VAL HB . 51054 1 458 . 1 . 1 49 49 VAL HG11 H 1 0.536 0.026 . 2 . . . . . 49 VAL HG11 . 51054 1 459 . 1 . 1 49 49 VAL HG12 H 1 0.536 0.026 . 2 . . . . . 49 VAL HG12 . 51054 1 460 . 1 . 1 49 49 VAL HG13 H 1 0.536 0.026 . 2 . . . . . 49 VAL HG13 . 51054 1 461 . 1 . 1 49 49 VAL HG21 H 1 0.906 0.017 . 2 . . . . . 49 VAL HG21 . 51054 1 462 . 1 . 1 49 49 VAL HG22 H 1 0.906 0.017 . 2 . . . . . 49 VAL HG22 . 51054 1 463 . 1 . 1 49 49 VAL HG23 H 1 0.906 0.017 . 2 . . . . . 49 VAL HG23 . 51054 1 464 . 1 . 1 49 49 VAL C C 13 176.748 0.000 . 1 . . . . . 49 VAL C . 51054 1 465 . 1 . 1 49 49 VAL CA C 13 65.495 0.187 . 1 . . . . . 49 VAL CA . 51054 1 466 . 1 . 1 49 49 VAL CB C 13 31.641 0.164 . 1 . . . . . 49 VAL CB . 51054 1 467 . 1 . 1 49 49 VAL CG1 C 13 22.102 0.096 . 2 . . . . . 49 VAL CG1 . 51054 1 468 . 1 . 1 49 49 VAL CG2 C 13 22.227 0.130 . 2 . . . . . 49 VAL CG2 . 51054 1 469 . 1 . 1 49 49 VAL N N 15 124.776 0.239 . 1 . . . . . 49 VAL N . 51054 1 470 . 1 . 1 50 50 GLN H H 1 7.498 0.032 . 1 . . . . . 50 GLN H . 51054 1 471 . 1 . 1 50 50 GLN HA H 1 3.651 0.024 . 1 . . . . . 50 GLN HA . 51054 1 472 . 1 . 1 50 50 GLN HB2 H 1 1.798 0.024 . 2 . . . . . 50 GLN HB2 . 51054 1 473 . 1 . 1 50 50 GLN HB3 H 1 2.056 0.020 . 2 . . . . . 50 GLN HB3 . 51054 1 474 . 1 . 1 50 50 GLN HG2 H 1 0.907 0.009 . 2 . . . . . 50 GLN HG2 . 51054 1 475 . 1 . 1 50 50 GLN HG3 H 1 1.819 0.031 . 2 . . . . . 50 GLN HG3 . 51054 1 476 . 1 . 1 50 50 GLN C C 13 178.317 0.000 . 1 . . . . . 50 GLN C . 51054 1 477 . 1 . 1 50 50 GLN CA C 13 59.569 0.215 . 1 . . . . . 50 GLN CA . 51054 1 478 . 1 . 1 50 50 GLN CB C 13 27.721 0.144 . 1 . . . . . 50 GLN CB . 51054 1 479 . 1 . 1 50 50 GLN CG C 13 32.634 0.134 . 1 . . . . . 50 GLN CG . 51054 1 480 . 1 . 1 50 50 GLN N N 15 118.231 0.266 . 1 . . . . . 50 GLN N . 51054 1 481 . 1 . 1 51 51 GLN H H 1 8.112 0.028 . 1 . . . . . 51 GLN H . 51054 1 482 . 1 . 1 51 51 GLN HA H 1 3.600 0.016 . 1 . . . . . 51 GLN HA . 51054 1 483 . 1 . 1 51 51 GLN HB2 H 1 2.118 0.023 . 2 . . . . . 51 GLN HB2 . 51054 1 484 . 1 . 1 51 51 GLN HB3 H 1 1.924 0.025 . 2 . . . . . 51 GLN HB3 . 51054 1 485 . 1 . 1 51 51 GLN HG2 H 1 2.290 0.008 . 1 . . . . . 51 GLN HG2 . 51054 1 486 . 1 . 1 51 51 GLN C C 13 176.916 0.000 . 1 . . . . . 51 GLN C . 51054 1 487 . 1 . 1 51 51 GLN CA C 13 58.680 0.104 . 1 . . . . . 51 GLN CA . 51054 1 488 . 1 . 1 51 51 GLN CB C 13 28.460 0.210 . 1 . . . . . 51 GLN CB . 51054 1 489 . 1 . 1 51 51 GLN CG C 13 33.115 0.088 . 1 . . . . . 51 GLN CG . 51054 1 490 . 1 . 1 51 51 GLN N N 15 115.860 0.259 . 1 . . . . . 51 GLN N . 51054 1 491 . 1 . 1 52 52 ALA H H 1 7.489 0.026 . 1 . . . . . 52 ALA H . 51054 1 492 . 1 . 1 52 52 ALA HA H 1 4.092 0.018 . 1 . . . . . 52 ALA HA . 51054 1 493 . 1 . 1 52 52 ALA HB1 H 1 1.457 0.022 . 1 . . . . . 52 ALA HB1 . 51054 1 494 . 1 . 1 52 52 ALA HB2 H 1 1.457 0.022 . 1 . . . . . 52 ALA HB2 . 51054 1 495 . 1 . 1 52 52 ALA HB3 H 1 1.457 0.022 . 1 . . . . . 52 ALA HB3 . 51054 1 496 . 1 . 1 52 52 ALA C C 13 176.862 0.000 . 1 . . . . . 52 ALA C . 51054 1 497 . 1 . 1 52 52 ALA CA C 13 54.940 0.126 . 1 . . . . . 52 ALA CA . 51054 1 498 . 1 . 1 52 52 ALA CB C 13 18.013 0.122 . 1 . . . . . 52 ALA CB . 51054 1 499 . 1 . 1 52 52 ALA N N 15 120.376 0.265 . 1 . . . . . 52 ALA N . 51054 1 500 . 1 . 1 53 53 ALA H H 1 8.442 0.036 . 1 . . . . . 53 ALA H . 51054 1 501 . 1 . 1 53 53 ALA HA H 1 4.099 0.021 . 1 . . . . . 53 ALA HA . 51054 1 502 . 1 . 1 53 53 ALA HB1 H 1 2.076 0.015 . 1 . . . . . 53 ALA HB1 . 51054 1 503 . 1 . 1 53 53 ALA HB2 H 1 2.076 0.015 . 1 . . . . . 53 ALA HB2 . 51054 1 504 . 1 . 1 53 53 ALA HB3 H 1 2.076 0.015 . 1 . . . . . 53 ALA HB3 . 51054 1 505 . 1 . 1 53 53 ALA C C 13 178.539 0.000 . 1 . . . . . 53 ALA C . 51054 1 506 . 1 . 1 53 53 ALA CA C 13 55.000 0.125 . 1 . . . . . 53 ALA CA . 51054 1 507 . 1 . 1 53 53 ALA CB C 13 18.959 0.112 . 1 . . . . . 53 ALA CB . 51054 1 508 . 1 . 1 53 53 ALA N N 15 120.988 0.334 . 1 . . . . . 53 ALA N . 51054 1 509 . 1 . 1 54 54 ARG H H 1 7.970 0.030 . 1 . . . . . 54 ARG H . 51054 1 510 . 1 . 1 54 54 ARG HA H 1 3.504 0.012 . 1 . . . . . 54 ARG HA . 51054 1 511 . 1 . 1 54 54 ARG HB2 H 1 1.474 0.027 . 2 . . . . . 54 ARG HB2 . 51054 1 512 . 1 . 1 54 54 ARG HB3 H 1 0.965 0.015 . 2 . . . . . 54 ARG HB3 . 51054 1 513 . 1 . 1 54 54 ARG HG2 H 1 -0.499 0.016 . 2 . . . . . 54 ARG HG2 . 51054 1 514 . 1 . 1 54 54 ARG HG3 H 1 1.227 0.016 . 2 . . . . . 54 ARG HG3 . 51054 1 515 . 1 . 1 54 54 ARG HD2 H 1 1.668 0.016 . 2 . . . . . 54 ARG HD2 . 51054 1 516 . 1 . 1 54 54 ARG HD3 H 1 2.218 0.017 . 2 . . . . . 54 ARG HD3 . 51054 1 517 . 1 . 1 54 54 ARG C C 13 178.490 0.000 . 1 . . . . . 54 ARG C . 51054 1 518 . 1 . 1 54 54 ARG CA C 13 59.968 0.108 . 1 . . . . . 54 ARG CA . 51054 1 519 . 1 . 1 54 54 ARG CB C 13 30.407 0.131 . 1 . . . . . 54 ARG CB . 51054 1 520 . 1 . 1 54 54 ARG CG C 13 26.046 0.113 . 1 . . . . . 54 ARG CG . 51054 1 521 . 1 . 1 54 54 ARG CD C 13 42.750 0.117 . 1 . . . . . 54 ARG CD . 51054 1 522 . 1 . 1 54 54 ARG N N 15 117.046 0.258 . 1 . . . . . 54 ARG N . 51054 1 523 . 1 . 1 55 55 ASP H H 1 8.632 0.020 . 1 . . . . . 55 ASP H . 51054 1 524 . 1 . 1 55 55 ASP HA H 1 4.419 0.032 . 1 . . . . . 55 ASP HA . 51054 1 525 . 1 . 1 55 55 ASP HB2 H 1 2.701 0.020 . 2 . . . . . 55 ASP HB2 . 51054 1 526 . 1 . 1 55 55 ASP HB3 H 1 2.619 0.027 . 2 . . . . . 55 ASP HB3 . 51054 1 527 . 1 . 1 55 55 ASP C C 13 179.661 0.000 . 1 . . . . . 55 ASP C . 51054 1 528 . 1 . 1 55 55 ASP CA C 13 57.254 0.166 . 1 . . . . . 55 ASP CA . 51054 1 529 . 1 . 1 55 55 ASP CB C 13 39.883 0.140 . 1 . . . . . 55 ASP CB . 51054 1 530 . 1 . 1 55 55 ASP N N 15 117.497 0.241 . 1 . . . . . 55 ASP N . 51054 1 531 . 1 . 1 56 56 ARG H H 1 8.350 0.025 . 1 . . . . . 56 ARG H . 51054 1 532 . 1 . 1 56 56 ARG HA H 1 4.259 0.012 . 1 . . . . . 56 ARG HA . 51054 1 533 . 1 . 1 56 56 ARG HB2 H 1 1.594 0.024 . 2 . . . . . 56 ARG HB2 . 51054 1 534 . 1 . 1 56 56 ARG HB3 H 1 1.890 0.023 . 2 . . . . . 56 ARG HB3 . 51054 1 535 . 1 . 1 56 56 ARG C C 13 178.672 0.000 . 1 . . . . . 56 ARG C . 51054 1 536 . 1 . 1 56 56 ARG CA C 13 57.272 0.132 . 1 . . . . . 56 ARG CA . 51054 1 537 . 1 . 1 56 56 ARG CB C 13 30.096 0.153 . 1 . . . . . 56 ARG CB . 51054 1 538 . 1 . 1 56 56 ARG N N 15 123.145 0.247 . 1 . . . . . 56 ARG N . 51054 1 539 . 1 . 1 57 57 ILE H H 1 8.872 0.023 . 1 . . . . . 57 ILE H . 51054 1 540 . 1 . 1 57 57 ILE HA H 1 4.329 0.016 . 1 . . . . . 57 ILE HA . 51054 1 541 . 1 . 1 57 57 ILE HB H 1 1.963 0.014 . 1 . . . . . 57 ILE HB . 51054 1 542 . 1 . 1 57 57 ILE HG12 H 1 0.252 0.021 . 2 . . . . . 57 ILE HG12 . 51054 1 543 . 1 . 1 57 57 ILE HG13 H 1 1.501 0.030 . 2 . . . . . 57 ILE HG13 . 51054 1 544 . 1 . 1 57 57 ILE HG21 H 1 0.990 0.012 . 1 . . . . . 57 ILE HG21 . 51054 1 545 . 1 . 1 57 57 ILE HG22 H 1 0.990 0.012 . 1 . . . . . 57 ILE HG22 . 51054 1 546 . 1 . 1 57 57 ILE HG23 H 1 0.990 0.012 . 1 . . . . . 57 ILE HG23 . 51054 1 547 . 1 . 1 57 57 ILE HD11 H 1 0.333 0.012 . 1 . . . . . 57 ILE HD11 . 51054 1 548 . 1 . 1 57 57 ILE HD12 H 1 0.333 0.012 . 1 . . . . . 57 ILE HD12 . 51054 1 549 . 1 . 1 57 57 ILE HD13 H 1 0.333 0.012 . 1 . . . . . 57 ILE HD13 . 51054 1 550 . 1 . 1 57 57 ILE C C 13 178.383 0.000 . 1 . . . . . 57 ILE C . 51054 1 551 . 1 . 1 57 57 ILE CA C 13 61.872 0.132 . 1 . . . . . 57 ILE CA . 51054 1 552 . 1 . 1 57 57 ILE CB C 13 38.160 0.092 . 1 . . . . . 57 ILE CB . 51054 1 553 . 1 . 1 57 57 ILE CG1 C 13 29.452 0.133 . 1 . . . . . 57 ILE CG1 . 51054 1 554 . 1 . 1 57 57 ILE CG2 C 13 19.785 0.188 . 1 . . . . . 57 ILE CG2 . 51054 1 555 . 1 . 1 57 57 ILE CD1 C 13 14.316 0.068 . 1 . . . . . 57 ILE CD1 . 51054 1 556 . 1 . 1 57 57 ILE N N 15 121.308 0.234 . 1 . . . . . 57 ILE N . 51054 1 557 . 1 . 1 58 58 HIS H H 1 8.497 0.036 . 1 . . . . . 58 HIS H . 51054 1 558 . 1 . 1 58 58 HIS HA H 1 4.791 0.014 . 1 . . . . . 58 HIS HA . 51054 1 559 . 1 . 1 58 58 HIS HB2 H 1 3.388 0.010 . 2 . . . . . 58 HIS HB2 . 51054 1 560 . 1 . 1 58 58 HIS HB3 H 1 3.512 0.035 . 2 . . . . . 58 HIS HB3 . 51054 1 561 . 1 . 1 58 58 HIS HD2 H 1 7.654 0.011 . 1 . . . . . 58 HIS HD2 . 51054 1 562 . 1 . 1 58 58 HIS C C 13 178.092 0.000 . 1 . . . . . 58 HIS C . 51054 1 563 . 1 . 1 58 58 HIS CA C 13 58.081 0.133 . 1 . . . . . 58 HIS CA . 51054 1 564 . 1 . 1 58 58 HIS CB C 13 28.414 0.108 . 1 . . . . . 58 HIS CB . 51054 1 565 . 1 . 1 58 58 HIS CD2 C 13 119.009 0.004 . 1 . . . . . 58 HIS CD2 . 51054 1 566 . 1 . 1 58 58 HIS N N 15 120.829 0.271 . 1 . . . . . 58 HIS N . 51054 1 567 . 1 . 1 59 59 TRP H H 1 8.450 0.047 . 1 . . . . . 59 TRP H . 51054 1 568 . 1 . 1 59 59 TRP HA H 1 4.289 0.015 . 1 . . . . . 59 TRP HA . 51054 1 569 . 1 . 1 59 59 TRP HB2 H 1 3.880 0.026 . 2 . . . . . 59 TRP HB2 . 51054 1 570 . 1 . 1 59 59 TRP HB3 H 1 3.402 0.014 . 2 . . . . . 59 TRP HB3 . 51054 1 571 . 1 . 1 59 59 TRP HD1 H 1 7.227 0.022 . 1 . . . . . 59 TRP HD1 . 51054 1 572 . 1 . 1 59 59 TRP HE1 H 1 10.050 0.019 . 1 . . . . . 59 TRP HE1 . 51054 1 573 . 1 . 1 59 59 TRP C C 13 178.754 0.000 . 1 . . . . . 59 TRP C . 51054 1 574 . 1 . 1 59 59 TRP CA C 13 61.194 0.175 . 1 . . . . . 59 TRP CA . 51054 1 575 . 1 . 1 59 59 TRP CB C 13 27.419 0.131 . 1 . . . . . 59 TRP CB . 51054 1 576 . 1 . 1 59 59 TRP CD1 C 13 127.033 0.003 . 1 . . . . . 59 TRP CD1 . 51054 1 577 . 1 . 1 59 59 TRP N N 15 122.749 0.265 . 1 . . . . . 59 TRP N . 51054 1 578 . 1 . 1 59 59 TRP NE1 N 15 129.310 0.053 . 1 . . . . . 59 TRP NE1 . 51054 1 579 . 1 . 1 60 60 PHE H H 1 8.627 0.027 . 1 . . . . . 60 PHE H . 51054 1 580 . 1 . 1 60 60 PHE C C 13 176.627 0.000 . 1 . . . . . 60 PHE C . 51054 1 581 . 1 . 1 60 60 PHE CA C 13 61.983 0.045 . 1 . . . . . 60 PHE CA . 51054 1 582 . 1 . 1 60 60 PHE CB C 13 38.637 0.089 . 1 . . . . . 60 PHE CB . 51054 1 583 . 1 . 1 60 60 PHE N N 15 122.061 0.243 . 1 . . . . . 60 PHE N . 51054 1 584 . 1 . 1 61 61 PHE H H 1 8.044 0.028 . 1 . . . . . 61 PHE H . 51054 1 585 . 1 . 1 61 61 PHE HA H 1 4.081 0.015 . 1 . . . . . 61 PHE HA . 51054 1 586 . 1 . 1 61 61 PHE HB2 H 1 3.444 0.015 . 2 . . . . . 61 PHE HB2 . 51054 1 587 . 1 . 1 61 61 PHE HB3 H 1 2.925 0.030 . 2 . . . . . 61 PHE HB3 . 51054 1 588 . 1 . 1 61 61 PHE C C 13 176.038 0.000 . 1 . . . . . 61 PHE C . 51054 1 589 . 1 . 1 61 61 PHE CA C 13 61.995 0.125 . 1 . . . . . 61 PHE CA . 51054 1 590 . 1 . 1 61 61 PHE CB C 13 38.438 0.120 . 1 . . . . . 61 PHE CB . 51054 1 591 . 1 . 1 61 61 PHE N N 15 113.081 0.243 . 1 . . . . . 61 PHE N . 51054 1 592 . 1 . 1 62 62 SER H H 1 7.806 0.033 . 1 . . . . . 62 SER H . 51054 1 593 . 1 . 1 62 62 SER HA H 1 4.404 0.009 . 1 . . . . . 62 SER HA . 51054 1 594 . 1 . 1 62 62 SER HB2 H 1 3.962 0.014 . 1 . . . . . 62 SER HB2 . 51054 1 595 . 1 . 1 62 62 SER C C 13 174.494 0.000 . 1 . . . . . 62 SER C . 51054 1 596 . 1 . 1 62 62 SER CA C 13 59.839 0.125 . 1 . . . . . 62 SER CA . 51054 1 597 . 1 . 1 62 62 SER CB C 13 63.207 0.084 . 1 . . . . . 62 SER CB . 51054 1 598 . 1 . 1 62 62 SER N N 15 116.581 0.272 . 1 . . . . . 62 SER N . 51054 1 599 . 1 . 1 63 63 MET H H 1 6.765 0.032 . 1 . . . . . 63 MET H . 51054 1 600 . 1 . 1 63 63 MET HA H 1 4.216 0.027 . 1 . . . . . 63 MET HA . 51054 1 601 . 1 . 1 63 63 MET C C 13 176.031 0.000 . 1 . . . . . 63 MET C . 51054 1 602 . 1 . 1 63 63 MET CA C 13 56.085 0.132 . 1 . . . . . 63 MET CA . 51054 1 603 . 1 . 1 63 63 MET CB C 13 36.585 0.000 . 1 . . . . . 63 MET CB . 51054 1 604 . 1 . 1 63 63 MET N N 15 121.150 0.267 . 1 . . . . . 63 MET N . 51054 1 605 . 1 . 1 64 64 ASP H H 1 7.704 0.027 . 1 . . . . . 64 ASP H . 51054 1 606 . 1 . 1 64 64 ASP HA H 1 4.522 0.022 . 1 . . . . . 64 ASP HA . 51054 1 607 . 1 . 1 64 64 ASP HB2 H 1 2.749 0.023 . 2 . . . . . 64 ASP HB2 . 51054 1 608 . 1 . 1 64 64 ASP HB3 H 1 3.093 0.028 . 2 . . . . . 64 ASP HB3 . 51054 1 609 . 1 . 1 64 64 ASP C C 13 175.428 0.000 . 1 . . . . . 64 ASP C . 51054 1 610 . 1 . 1 64 64 ASP CA C 13 51.681 0.179 . 1 . . . . . 64 ASP CA . 51054 1 611 . 1 . 1 64 64 ASP CB C 13 41.395 0.186 . 1 . . . . . 64 ASP CB . 51054 1 612 . 1 . 1 64 64 ASP N N 15 118.446 0.247 . 1 . . . . . 64 ASP N . 51054 1 613 . 1 . 1 65 65 TYR H H 1 8.381 0.020 . 1 . . . . . 65 TYR H . 51054 1 614 . 1 . 1 65 65 TYR HA H 1 3.982 0.014 . 1 . . . . . 65 TYR HA . 51054 1 615 . 1 . 1 65 65 TYR HB2 H 1 3.189 0.022 . 2 . . . . . 65 TYR HB2 . 51054 1 616 . 1 . 1 65 65 TYR HB3 H 1 2.739 0.025 . 2 . . . . . 65 TYR HB3 . 51054 1 617 . 1 . 1 65 65 TYR C C 13 176.225 0.000 . 1 . . . . . 65 TYR C . 51054 1 618 . 1 . 1 65 65 TYR CA C 13 62.009 0.072 . 1 . . . . . 65 TYR CA . 51054 1 619 . 1 . 1 65 65 TYR CB C 13 38.184 0.127 . 1 . . . . . 65 TYR CB . 51054 1 620 . 1 . 1 65 65 TYR N N 15 119.554 0.267 . 1 . . . . . 65 TYR N . 51054 1 621 . 1 . 1 66 66 ALA H H 1 8.007 0.022 . 1 . . . . . 66 ALA H . 51054 1 622 . 1 . 1 66 66 ALA HA H 1 3.636 0.013 . 1 . . . . . 66 ALA HA . 51054 1 623 . 1 . 1 66 66 ALA HB1 H 1 1.379 0.023 . 1 . . . . . 66 ALA HB1 . 51054 1 624 . 1 . 1 66 66 ALA HB2 H 1 1.379 0.023 . 1 . . . . . 66 ALA HB2 . 51054 1 625 . 1 . 1 66 66 ALA HB3 H 1 1.379 0.023 . 1 . . . . . 66 ALA HB3 . 51054 1 626 . 1 . 1 66 66 ALA C C 13 181.276 0.000 . 1 . . . . . 66 ALA C . 51054 1 627 . 1 . 1 66 66 ALA CA C 13 55.109 0.099 . 1 . . . . . 66 ALA CA . 51054 1 628 . 1 . 1 66 66 ALA CB C 13 17.729 0.126 . 1 . . . . . 66 ALA CB . 51054 1 629 . 1 . 1 66 66 ALA N N 15 118.572 0.271 . 1 . . . . . 66 ALA N . 51054 1 630 . 1 . 1 67 67 GLY H H 1 8.075 0.027 . 1 . . . . . 67 GLY H . 51054 1 631 . 1 . 1 67 67 GLY HA2 H 1 3.918 0.020 . 2 . . . . . 67 GLY HA2 . 51054 1 632 . 1 . 1 67 67 GLY HA3 H 1 3.759 0.014 . 2 . . . . . 67 GLY HA3 . 51054 1 633 . 1 . 1 67 67 GLY C C 13 177.116 0.000 . 1 . . . . . 67 GLY C . 51054 1 634 . 1 . 1 67 67 GLY CA C 13 47.549 0.111 . 1 . . . . . 67 GLY CA . 51054 1 635 . 1 . 1 67 67 GLY N N 15 107.688 0.258 . 1 . . . . . 67 GLY N . 51054 1 636 . 1 . 1 68 68 ARG H H 1 8.231 0.029 . 1 . . . . . 68 ARG H . 51054 1 637 . 1 . 1 68 68 ARG C C 13 177.841 0.000 . 1 . . . . . 68 ARG C . 51054 1 638 . 1 . 1 68 68 ARG CA C 13 59.939 0.026 . 1 . . . . . 68 ARG CA . 51054 1 639 . 1 . 1 68 68 ARG CB C 13 30.308 0.057 . 1 . . . . . 68 ARG CB . 51054 1 640 . 1 . 1 68 68 ARG N N 15 123.672 0.283 . 1 . . . . . 68 ARG N . 51054 1 641 . 1 . 1 69 69 ARG H H 1 8.851 0.020 . 1 . . . . . 69 ARG H . 51054 1 642 . 1 . 1 69 69 ARG C C 13 178.668 0.000 . 1 . . . . . 69 ARG C . 51054 1 643 . 1 . 1 69 69 ARG CA C 13 57.825 0.061 . 1 . . . . . 69 ARG CA . 51054 1 644 . 1 . 1 69 69 ARG CB C 13 28.829 0.182 . 1 . . . . . 69 ARG CB . 51054 1 645 . 1 . 1 69 69 ARG N N 15 120.274 0.305 . 1 . . . . . 69 ARG N . 51054 1 646 . 1 . 1 70 70 GLN H H 1 7.808 0.016 . 1 . . . . . 70 GLN H . 51054 1 647 . 1 . 1 70 70 GLN HA H 1 3.975 0.024 . 1 . . . . . 70 GLN HA . 51054 1 648 . 1 . 1 70 70 GLN HB2 H 1 2.131 0.017 . 1 . . . . . 70 GLN HB2 . 51054 1 649 . 1 . 1 70 70 GLN HG2 H 1 2.309 0.020 . 1 . . . . . 70 GLN HG2 . 51054 1 650 . 1 . 1 70 70 GLN C C 13 177.641 0.000 . 1 . . . . . 70 GLN C . 51054 1 651 . 1 . 1 70 70 GLN CA C 13 58.458 0.128 . 1 . . . . . 70 GLN CA . 51054 1 652 . 1 . 1 70 70 GLN CB C 13 28.559 0.126 . 1 . . . . . 70 GLN CB . 51054 1 653 . 1 . 1 70 70 GLN CG C 13 34.230 0.069 . 1 . . . . . 70 GLN CG . 51054 1 654 . 1 . 1 70 70 GLN N N 15 120.597 0.118 . 1 . . . . . 70 GLN N . 51054 1 655 . 1 . 1 71 71 TYR H H 1 7.788 0.020 . 1 . . . . . 71 TYR H . 51054 1 656 . 1 . 1 71 71 TYR HA H 1 4.302 0.020 . 1 . . . . . 71 TYR HA . 51054 1 657 . 1 . 1 71 71 TYR HB2 H 1 3.232 0.024 . 1 . . . . . 71 TYR HB2 . 51054 1 658 . 1 . 1 71 71 TYR C C 13 177.564 0.000 . 1 . . . . . 71 TYR C . 51054 1 659 . 1 . 1 71 71 TYR CA C 13 61.923 0.198 . 1 . . . . . 71 TYR CA . 51054 1 660 . 1 . 1 71 71 TYR CB C 13 38.311 0.192 . 1 . . . . . 71 TYR CB . 51054 1 661 . 1 . 1 71 71 TYR N N 15 120.817 0.119 . 1 . . . . . 71 TYR N . 51054 1 662 . 1 . 1 72 72 SER H H 1 8.240 0.028 . 1 . . . . . 72 SER H . 51054 1 663 . 1 . 1 72 72 SER HA H 1 3.497 0.015 . 1 . . . . . 72 SER HA . 51054 1 664 . 1 . 1 72 72 SER HB2 H 1 3.815 0.019 . 2 . . . . . 72 SER HB2 . 51054 1 665 . 1 . 1 72 72 SER HB3 H 1 4.065 0.018 . 2 . . . . . 72 SER HB3 . 51054 1 666 . 1 . 1 72 72 SER C C 13 176.645 0.000 . 1 . . . . . 72 SER C . 51054 1 667 . 1 . 1 72 72 SER CA C 13 61.253 0.088 . 1 . . . . . 72 SER CA . 51054 1 668 . 1 . 1 72 72 SER CB C 13 63.608 0.120 . 1 . . . . . 72 SER CB . 51054 1 669 . 1 . 1 72 72 SER N N 15 115.437 0.257 . 1 . . . . . 72 SER N . 51054 1 670 . 1 . 1 73 73 GLU H H 1 7.981 0.035 . 1 . . . . . 73 GLU H . 51054 1 671 . 1 . 1 73 73 GLU HA H 1 3.800 0.013 . 1 . . . . . 73 GLU HA . 51054 1 672 . 1 . 1 73 73 GLU HB2 H 1 1.942 0.029 . 1 . . . . . 73 GLU HB2 . 51054 1 673 . 1 . 1 73 73 GLU C C 13 179.297 0.000 . 1 . . . . . 73 GLU C . 51054 1 674 . 1 . 1 73 73 GLU CA C 13 59.329 0.130 . 1 . . . . . 73 GLU CA . 51054 1 675 . 1 . 1 73 73 GLU CB C 13 29.172 0.101 . 1 . . . . . 73 GLU CB . 51054 1 676 . 1 . 1 73 73 GLU N N 15 117.730 0.237 . 1 . . . . . 73 GLU N . 51054 1 677 . 1 . 1 74 74 ASN H H 1 8.240 0.018 . 1 . . . . . 74 ASN H . 51054 1 678 . 1 . 1 74 74 ASN HA H 1 4.124 0.022 . 1 . . . . . 74 ASN HA . 51054 1 679 . 1 . 1 74 74 ASN HB2 H 1 1.012 0.016 . 2 . . . . . 74 ASN HB2 . 51054 1 680 . 1 . 1 74 74 ASN HB3 H 1 2.065 0.024 . 2 . . . . . 74 ASN HB3 . 51054 1 681 . 1 . 1 74 74 ASN C C 13 177.404 0.000 . 1 . . . . . 74 ASN C . 51054 1 682 . 1 . 1 74 74 ASN CA C 13 55.520 0.154 . 1 . . . . . 74 ASN CA . 51054 1 683 . 1 . 1 74 74 ASN CB C 13 37.223 0.153 . 1 . . . . . 74 ASN CB . 51054 1 684 . 1 . 1 74 74 ASN N N 15 118.444 0.273 . 1 . . . . . 74 ASN N . 51054 1 685 . 1 . 1 75 75 THR H H 1 7.895 0.029 . 1 . . . . . 75 THR H . 51054 1 686 . 1 . 1 75 75 THR HA H 1 4.167 0.022 . 1 . . . . . 75 THR HA . 51054 1 687 . 1 . 1 75 75 THR HB H 1 3.992 0.014 . 1 . . . . . 75 THR HB . 51054 1 688 . 1 . 1 75 75 THR HG21 H 1 0.952 0.017 . 1 . . . . . 75 THR HG21 . 51054 1 689 . 1 . 1 75 75 THR HG22 H 1 0.952 0.017 . 1 . . . . . 75 THR HG22 . 51054 1 690 . 1 . 1 75 75 THR HG23 H 1 0.952 0.017 . 1 . . . . . 75 THR HG23 . 51054 1 691 . 1 . 1 75 75 THR C C 13 175.745 0.000 . 1 . . . . . 75 THR C . 51054 1 692 . 1 . 1 75 75 THR CA C 13 63.945 0.108 . 1 . . . . . 75 THR CA . 51054 1 693 . 1 . 1 75 75 THR CB C 13 69.333 0.111 . 1 . . . . . 75 THR CB . 51054 1 694 . 1 . 1 75 75 THR CG2 C 13 21.785 0.101 . 1 . . . . . 75 THR CG2 . 51054 1 695 . 1 . 1 75 75 THR N N 15 111.563 0.289 . 1 . . . . . 75 THR N . 51054 1 696 . 1 . 1 76 76 ALA H H 1 7.791 0.026 . 1 . . . . . 76 ALA H . 51054 1 697 . 1 . 1 76 76 ALA HA H 1 4.013 0.014 . 1 . . . . . 76 ALA HA . 51054 1 698 . 1 . 1 76 76 ALA HB1 H 1 1.381 0.019 . 1 . . . . . 76 ALA HB1 . 51054 1 699 . 1 . 1 76 76 ALA HB2 H 1 1.381 0.019 . 1 . . . . . 76 ALA HB2 . 51054 1 700 . 1 . 1 76 76 ALA HB3 H 1 1.381 0.019 . 1 . . . . . 76 ALA HB3 . 51054 1 701 . 1 . 1 76 76 ALA C C 13 179.377 0.000 . 1 . . . . . 76 ALA C . 51054 1 702 . 1 . 1 76 76 ALA CA C 13 54.118 0.119 . 1 . . . . . 76 ALA CA . 51054 1 703 . 1 . 1 76 76 ALA CB C 13 18.793 0.144 . 1 . . . . . 76 ALA CB . 51054 1 704 . 1 . 1 76 76 ALA N N 15 123.382 0.293 . 1 . . . . . 76 ALA N . 51054 1 705 . 1 . 1 77 77 THR H H 1 7.528 0.024 . 1 . . . . . 77 THR H . 51054 1 706 . 1 . 1 77 77 THR HA H 1 4.156 0.014 . 1 . . . . . 77 THR HA . 51054 1 707 . 1 . 1 77 77 THR HB H 1 4.149 0.021 . 1 . . . . . 77 THR HB . 51054 1 708 . 1 . 1 77 77 THR HG21 H 1 1.232 0.014 . 1 . . . . . 77 THR HG21 . 51054 1 709 . 1 . 1 77 77 THR HG22 H 1 1.232 0.014 . 1 . . . . . 77 THR HG22 . 51054 1 710 . 1 . 1 77 77 THR HG23 H 1 1.232 0.014 . 1 . . . . . 77 THR HG23 . 51054 1 711 . 1 . 1 77 77 THR C C 13 174.307 0.000 . 1 . . . . . 77 THR C . 51054 1 712 . 1 . 1 77 77 THR CA C 13 63.629 0.126 . 1 . . . . . 77 THR CA . 51054 1 713 . 1 . 1 77 77 THR CB C 13 69.669 0.143 . 1 . . . . . 77 THR CB . 51054 1 714 . 1 . 1 77 77 THR CG2 C 13 21.658 0.118 . 1 . . . . . 77 THR CG2 . 51054 1 715 . 1 . 1 77 77 THR N N 15 109.271 0.269 . 1 . . . . . 77 THR N . 51054 1 716 . 1 . 1 78 78 ASP H H 1 7.371 0.038 . 1 . . . . . 78 ASP H . 51054 1 717 . 1 . 1 78 78 ASP HA H 1 4.744 0.026 . 1 . . . . . 78 ASP HA . 51054 1 718 . 1 . 1 78 78 ASP HB2 H 1 2.602 0.026 . 2 . . . . . 78 ASP HB2 . 51054 1 719 . 1 . 1 78 78 ASP HB3 H 1 2.889 0.028 . 2 . . . . . 78 ASP HB3 . 51054 1 720 . 1 . 1 78 78 ASP C C 13 175.596 0.000 . 1 . . . . . 78 ASP C . 51054 1 721 . 1 . 1 78 78 ASP CA C 13 53.214 0.155 . 1 . . . . . 78 ASP CA . 51054 1 722 . 1 . 1 78 78 ASP CB C 13 42.193 0.164 . 1 . . . . . 78 ASP CB . 51054 1 723 . 1 . 1 78 78 ASP N N 15 120.603 0.266 . 1 . . . . . 78 ASP N . 51054 1 724 . 1 . 1 79 79 ALA H H 1 8.754 0.011 . 1 . . . . . 79 ALA H . 51054 1 725 . 1 . 1 79 79 ALA HA H 1 4.124 0.014 . 1 . . . . . 79 ALA HA . 51054 1 726 . 1 . 1 79 79 ALA HB1 H 1 1.142 0.014 . 1 . . . . . 79 ALA HB1 . 51054 1 727 . 1 . 1 79 79 ALA HB2 H 1 1.142 0.014 . 1 . . . . . 79 ALA HB2 . 51054 1 728 . 1 . 1 79 79 ALA HB3 H 1 1.142 0.014 . 1 . . . . . 79 ALA HB3 . 51054 1 729 . 1 . 1 79 79 ALA C C 13 178.313 0.000 . 1 . . . . . 79 ALA C . 51054 1 730 . 1 . 1 79 79 ALA CA C 13 54.144 0.118 . 1 . . . . . 79 ALA CA . 51054 1 731 . 1 . 1 79 79 ALA CB C 13 18.258 0.131 . 1 . . . . . 79 ALA CB . 51054 1 732 . 1 . 1 79 79 ALA N N 15 128.468 0.288 . 1 . . . . . 79 ALA N . 51054 1 733 . 1 . 1 80 80 PHE H H 1 8.320 0.026 . 1 . . . . . 80 PHE H . 51054 1 734 . 1 . 1 80 80 PHE HA H 1 4.500 0.028 . 1 . . . . . 80 PHE HA . 51054 1 735 . 1 . 1 80 80 PHE HB2 H 1 2.938 0.019 . 2 . . . . . 80 PHE HB2 . 51054 1 736 . 1 . 1 80 80 PHE HB3 H 1 3.248 0.013 . 2 . . . . . 80 PHE HB3 . 51054 1 737 . 1 . 1 80 80 PHE C C 13 175.590 0.000 . 1 . . . . . 80 PHE C . 51054 1 738 . 1 . 1 80 80 PHE CA C 13 57.518 0.121 . 1 . . . . . 80 PHE CA . 51054 1 739 . 1 . 1 80 80 PHE CB C 13 38.202 0.085 . 1 . . . . . 80 PHE CB . 51054 1 740 . 1 . 1 80 80 PHE N N 15 114.953 0.263 . 1 . . . . . 80 PHE N . 51054 1 741 . 1 . 1 81 81 PHE H H 1 7.703 0.027 . 1 . . . . . 81 PHE H . 51054 1 742 . 1 . 1 81 81 PHE HA H 1 4.099 0.010 . 1 . . . . . 81 PHE HA . 51054 1 743 . 1 . 1 81 81 PHE HB2 H 1 3.296 0.022 . 2 . . . . . 81 PHE HB2 . 51054 1 744 . 1 . 1 81 81 PHE HB3 H 1 2.882 0.024 . 2 . . . . . 81 PHE HB3 . 51054 1 745 . 1 . 1 81 81 PHE C C 13 175.771 0.000 . 1 . . . . . 81 PHE C . 51054 1 746 . 1 . 1 81 81 PHE CA C 13 60.922 0.101 . 1 . . . . . 81 PHE CA . 51054 1 747 . 1 . 1 81 81 PHE CB C 13 39.654 0.120 . 1 . . . . . 81 PHE CB . 51054 1 748 . 1 . 1 81 81 PHE N N 15 122.206 0.255 . 1 . . . . . 81 PHE N . 51054 1 749 . 1 . 1 82 82 GLU H H 1 8.138 0.018 . 1 . . . . . 82 GLU H . 51054 1 750 . 1 . 1 82 82 GLU HA H 1 4.084 0.017 . 1 . . . . . 82 GLU HA . 51054 1 751 . 1 . 1 82 82 GLU HB2 H 1 2.008 0.024 . 2 . . . . . 82 GLU HB2 . 51054 1 752 . 1 . 1 82 82 GLU HB3 H 1 2.267 0.025 . 2 . . . . . 82 GLU HB3 . 51054 1 753 . 1 . 1 82 82 GLU C C 13 175.717 0.000 . 1 . . . . . 82 GLU C . 51054 1 754 . 1 . 1 82 82 GLU CA C 13 53.856 0.136 . 1 . . . . . 82 GLU CA . 51054 1 755 . 1 . 1 82 82 GLU CB C 13 29.822 0.145 . 1 . . . . . 82 GLU CB . 51054 1 756 . 1 . 1 82 82 GLU N N 15 118.709 0.282 . 1 . . . . . 82 GLU N . 51054 1 757 . 1 . 1 83 83 GLN H H 1 8.269 0.019 . 1 . . . . . 83 GLN H . 51054 1 758 . 1 . 1 83 83 GLN HA H 1 3.695 0.004 . 1 . . . . . 83 GLN HA . 51054 1 759 . 1 . 1 83 83 GLN HB2 H 1 1.829 0.031 . 1 . . . . . 83 GLN HB2 . 51054 1 760 . 1 . 1 83 83 GLN HG2 H 1 2.141 0.024 . 1 . . . . . 83 GLN HG2 . 51054 1 761 . 1 . 1 83 83 GLN C C 13 178.826 0.000 . 1 . . . . . 83 GLN C . 51054 1 762 . 1 . 1 83 83 GLN CA C 13 58.500 0.105 . 1 . . . . . 83 GLN CA . 51054 1 763 . 1 . 1 83 83 GLN CB C 13 27.820 0.199 . 1 . . . . . 83 GLN CB . 51054 1 764 . 1 . 1 83 83 GLN CG C 13 33.757 0.137 . 1 . . . . . 83 GLN CG . 51054 1 765 . 1 . 1 83 83 GLN N N 15 129.308 0.314 . 1 . . . . . 83 GLN N . 51054 1 766 . 1 . 1 84 84 LEU H H 1 9.088 0.017 . 1 . . . . . 84 LEU H . 51054 1 767 . 1 . 1 84 84 LEU HA H 1 3.709 0.014 . 1 . . . . . 84 LEU HA . 51054 1 768 . 1 . 1 84 84 LEU HB2 H 1 0.287 0.016 . 2 . . . . . 84 LEU HB2 . 51054 1 769 . 1 . 1 84 84 LEU HB3 H 1 0.707 0.016 . 2 . . . . . 84 LEU HB3 . 51054 1 770 . 1 . 1 84 84 LEU HG H 1 0.917 0.012 . 1 . . . . . 84 LEU HG . 51054 1 771 . 1 . 1 84 84 LEU HD11 H 1 0.370 0.015 . 1 . . . . . 84 LEU HD11 . 51054 1 772 . 1 . 1 84 84 LEU HD12 H 1 0.370 0.015 . 1 . . . . . 84 LEU HD12 . 51054 1 773 . 1 . 1 84 84 LEU HD13 H 1 0.370 0.015 . 1 . . . . . 84 LEU HD13 . 51054 1 774 . 1 . 1 84 84 LEU C C 13 178.144 0.000 . 1 . . . . . 84 LEU C . 51054 1 775 . 1 . 1 84 84 LEU CA C 13 56.980 0.077 . 1 . . . . . 84 LEU CA . 51054 1 776 . 1 . 1 84 84 LEU CB C 13 38.738 0.093 . 1 . . . . . 84 LEU CB . 51054 1 777 . 1 . 1 84 84 LEU CG C 13 28.045 0.084 . 1 . . . . . 84 LEU CG . 51054 1 778 . 1 . 1 84 84 LEU CD1 C 13 23.752 0.127 . 1 . . . . . 84 LEU CD1 . 51054 1 779 . 1 . 1 84 84 LEU N N 15 120.738 0.241 . 1 . . . . . 84 LEU N . 51054 1 780 . 1 . 1 85 85 ALA H H 1 7.316 0.032 . 1 . . . . . 85 ALA H . 51054 1 781 . 1 . 1 85 85 ALA HA H 1 4.038 0.025 . 1 . . . . . 85 ALA HA . 51054 1 782 . 1 . 1 85 85 ALA HB1 H 1 1.465 0.022 . 1 . . . . . 85 ALA HB1 . 51054 1 783 . 1 . 1 85 85 ALA HB2 H 1 1.465 0.022 . 1 . . . . . 85 ALA HB2 . 51054 1 784 . 1 . 1 85 85 ALA HB3 H 1 1.465 0.022 . 1 . . . . . 85 ALA HB3 . 51054 1 785 . 1 . 1 85 85 ALA C C 13 178.467 0.000 . 1 . . . . . 85 ALA C . 51054 1 786 . 1 . 1 85 85 ALA CA C 13 54.431 0.187 . 1 . . . . . 85 ALA CA . 51054 1 787 . 1 . 1 85 85 ALA CB C 13 18.242 0.134 . 1 . . . . . 85 ALA CB . 51054 1 788 . 1 . 1 85 85 ALA N N 15 118.328 0.254 . 1 . . . . . 85 ALA N . 51054 1 789 . 1 . 1 86 86 TRP H H 1 7.268 0.028 . 1 . . . . . 86 TRP H . 51054 1 790 . 1 . 1 86 86 TRP HA H 1 4.556 0.020 . 1 . . . . . 86 TRP HA . 51054 1 791 . 1 . 1 86 86 TRP HB2 H 1 3.385 0.014 . 2 . . . . . 86 TRP HB2 . 51054 1 792 . 1 . 1 86 86 TRP HB3 H 1 3.295 0.027 . 2 . . . . . 86 TRP HB3 . 51054 1 793 . 1 . 1 86 86 TRP HD1 H 1 7.375 0.002 . 1 . . . . . 86 TRP HD1 . 51054 1 794 . 1 . 1 86 86 TRP HE1 H 1 9.968 0.025 . 1 . . . . . 86 TRP HE1 . 51054 1 795 . 1 . 1 86 86 TRP C C 13 177.560 0.000 . 1 . . . . . 86 TRP C . 51054 1 796 . 1 . 1 86 86 TRP CA C 13 58.041 0.152 . 1 . . . . . 86 TRP CA . 51054 1 797 . 1 . 1 86 86 TRP CB C 13 29.182 0.111 . 1 . . . . . 86 TRP CB . 51054 1 798 . 1 . 1 86 86 TRP CD1 C 13 127.422 0.000 . 1 . . . . . 86 TRP CD1 . 51054 1 799 . 1 . 1 86 86 TRP N N 15 114.371 0.267 . 1 . . . . . 86 TRP N . 51054 1 800 . 1 . 1 86 86 TRP NE1 N 15 130.314 0.292 . 1 . . . . . 86 TRP NE1 . 51054 1 801 . 1 . 1 87 87 MET H H 1 7.297 0.037 . 1 . . . . . 87 MET H . 51054 1 802 . 1 . 1 87 87 MET HA H 1 4.365 0.022 . 1 . . . . . 87 MET HA . 51054 1 803 . 1 . 1 87 87 MET HB2 H 1 2.045 0.021 . 1 . . . . . 87 MET HB2 . 51054 1 804 . 1 . 1 87 87 MET HG2 H 1 2.453 0.020 . 1 . . . . . 87 MET HG2 . 51054 1 805 . 1 . 1 87 87 MET HE1 H 1 2.015 0.014 . 1 . . . . . 87 MET HE1 . 51054 1 806 . 1 . 1 87 87 MET HE2 H 1 2.015 0.014 . 1 . . . . . 87 MET HE2 . 51054 1 807 . 1 . 1 87 87 MET HE3 H 1 2.015 0.014 . 1 . . . . . 87 MET HE3 . 51054 1 808 . 1 . 1 87 87 MET C C 13 177.201 0.000 . 1 . . . . . 87 MET C . 51054 1 809 . 1 . 1 87 87 MET CA C 13 57.390 0.208 . 1 . . . . . 87 MET CA . 51054 1 810 . 1 . 1 87 87 MET CB C 13 35.172 0.157 . 1 . . . . . 87 MET CB . 51054 1 811 . 1 . 1 87 87 MET CG C 13 31.618 0.170 . 1 . . . . . 87 MET CG . 51054 1 812 . 1 . 1 87 87 MET CE C 13 17.103 0.032 . 1 . . . . . 87 MET CE . 51054 1 813 . 1 . 1 87 87 MET N N 15 116.921 0.258 . 1 . . . . . 87 MET N . 51054 1 814 . 1 . 1 88 88 TRP H H 1 8.704 0.026 . 1 . . . . . 88 TRP H . 51054 1 815 . 1 . 1 88 88 TRP HA H 1 5.271 0.013 . 1 . . . . . 88 TRP HA . 51054 1 816 . 1 . 1 88 88 TRP HB2 H 1 3.200 0.026 . 2 . . . . . 88 TRP HB2 . 51054 1 817 . 1 . 1 88 88 TRP HB3 H 1 2.884 0.028 . 2 . . . . . 88 TRP HB3 . 51054 1 818 . 1 . 1 88 88 TRP HD1 H 1 7.297 0.020 . 1 . . . . . 88 TRP HD1 . 51054 1 819 . 1 . 1 88 88 TRP HE1 H 1 10.551 0.025 . 1 . . . . . 88 TRP HE1 . 51054 1 820 . 1 . 1 88 88 TRP HE3 H 1 7.157 0.000 . 1 . . . . . 88 TRP HE3 . 51054 1 821 . 1 . 1 88 88 TRP CA C 13 52.746 0.077 . 1 . . . . . 88 TRP CA . 51054 1 822 . 1 . 1 88 88 TRP CB C 13 28.670 0.129 . 1 . . . . . 88 TRP CB . 51054 1 823 . 1 . 1 88 88 TRP CD1 C 13 122.204 0.000 . 1 . . . . . 88 TRP CD1 . 51054 1 824 . 1 . 1 88 88 TRP N N 15 117.20 0.362 . 1 . . . . . 88 TRP N . 51054 1 825 . 1 . 1 88 88 TRP NE1 N 15 128.869 0.042 . 1 . . . . . 88 TRP NE1 . 51054 1 826 . 1 . 1 89 89 PRO HA H 1 4.445 0.012 . 1 . . . . . 89 PRO HA . 51054 1 827 . 1 . 1 89 89 PRO HB2 H 1 1.868 0.022 . 2 . . . . . 89 PRO HB2 . 51054 1 828 . 1 . 1 89 89 PRO HB3 H 1 2.449 0.019 . 2 . . . . . 89 PRO HB3 . 51054 1 829 . 1 . 1 89 89 PRO HD2 H 1 4.140 0.019 . 2 . . . . . 89 PRO HD2 . 51054 1 830 . 1 . 1 89 89 PRO HD3 H 1 3.623 0.011 . 2 . . . . . 89 PRO HD3 . 51054 1 831 . 1 . 1 89 89 PRO C C 13 177.676 0.000 . 1 . . . . . 89 PRO C . 51054 1 832 . 1 . 1 89 89 PRO CA C 13 66.243 0.096 . 1 . . . . . 89 PRO CA . 51054 1 833 . 1 . 1 89 89 PRO CB C 13 32.006 0.127 . 1 . . . . . 89 PRO CB . 51054 1 834 . 1 . 1 89 89 PRO CD C 13 49.888 0.032 . 1 . . . . . 89 PRO CD . 51054 1 835 . 1 . 1 90 90 ASN H H 1 7.166 0.016 . 1 . . . . . 90 ASN H . 51054 1 836 . 1 . 1 90 90 ASN HA H 1 4.802 0.027 . 1 . . . . . 90 ASN HA . 51054 1 837 . 1 . 1 90 90 ASN HB2 H 1 3.320 0.015 . 2 . . . . . 90 ASN HB2 . 51054 1 838 . 1 . 1 90 90 ASN HB3 H 1 2.859 0.020 . 2 . . . . . 90 ASN HB3 . 51054 1 839 . 1 . 1 90 90 ASN C C 13 175.101 0.000 . 1 . . . . . 90 ASN C . 51054 1 840 . 1 . 1 90 90 ASN CA C 13 52.587 0.150 . 1 . . . . . 90 ASN CA . 51054 1 841 . 1 . 1 90 90 ASN CB C 13 38.170 0.130 . 1 . . . . . 90 ASN CB . 51054 1 842 . 1 . 1 90 90 ASN N N 15 112.180 0.248 . 1 . . . . . 90 ASN N . 51054 1 843 . 1 . 1 91 91 TRP H H 1 6.853 0.030 . 1 . . . . . 91 TRP H . 51054 1 844 . 1 . 1 91 91 TRP HA H 1 4.010 0.023 . 1 . . . . . 91 TRP HA . 51054 1 845 . 1 . 1 91 91 TRP HE1 H 1 9.971 0.022 . 1 . . . . . 91 TRP HE1 . 51054 1 846 . 1 . 1 91 91 TRP HZ3 H 1 6.694 0.024 . 1 . . . . . 91 TRP HZ3 . 51054 1 847 . 1 . 1 91 91 TRP C C 13 173.393 0.000 . 1 . . . . . 91 TRP C . 51054 1 848 . 1 . 1 91 91 TRP CA C 13 57.959 0.204 . 1 . . . . . 91 TRP CA . 51054 1 849 . 1 . 1 91 91 TRP CB C 13 27.667 0.012 . 1 . . . . . 91 TRP CB . 51054 1 850 . 1 . 1 91 91 TRP N N 15 120.74 0.363 . 1 . . . . . 91 TRP N . 51054 1 851 . 1 . 1 91 91 TRP NE1 N 15 128.336 0.039 . 1 . . . . . 91 TRP NE1 . 51054 1 852 . 1 . 1 92 92 ALA H H 1 6.858 0.021 . 1 . . . . . 92 ALA H . 51054 1 853 . 1 . 1 92 92 ALA HA H 1 4.021 0.012 . 1 . . . . . 92 ALA HA . 51054 1 854 . 1 . 1 92 92 ALA HB1 H 1 -1.050 0.011 . 1 . . . . . 92 ALA HB1 . 51054 1 855 . 1 . 1 92 92 ALA HB2 H 1 -1.050 0.011 . 1 . . . . . 92 ALA HB2 . 51054 1 856 . 1 . 1 92 92 ALA HB3 H 1 -1.050 0.011 . 1 . . . . . 92 ALA HB3 . 51054 1 857 . 1 . 1 92 92 ALA C C 13 179.623 0.000 . 1 . . . . . 92 ALA C . 51054 1 858 . 1 . 1 92 92 ALA CA C 13 49.129 0.102 . 1 . . . . . 92 ALA CA . 51054 1 859 . 1 . 1 92 92 ALA CB C 13 16.453 0.081 . 1 . . . . . 92 ALA CB . 51054 1 860 . 1 . 1 92 92 ALA N N 15 121.321 0.276 . 1 . . . . . 92 ALA N . 51054 1 861 . 1 . 1 93 93 LYS H H 1 7.394 0.029 . 1 . . . . . 93 LYS H . 51054 1 862 . 1 . 1 93 93 LYS HA H 1 3.722 0.012 . 1 . . . . . 93 LYS HA . 51054 1 863 . 1 . 1 93 93 LYS HB2 H 1 1.666 0.011 . 1 . . . . . 93 LYS HB2 . 51054 1 864 . 1 . 1 93 93 LYS C C 13 176.982 0.000 . 1 . . . . . 93 LYS C . 51054 1 865 . 1 . 1 93 93 LYS CA C 13 59.920 0.034 . 1 . . . . . 93 LYS CA . 51054 1 866 . 1 . 1 93 93 LYS CB C 13 33.907 0.000 . 1 . . . . . 93 LYS CB . 51054 1 867 . 1 . 1 93 93 LYS N N 15 122.582 0.245 . 1 . . . . . 93 LYS N . 51054 1 868 . 1 . 1 94 94 LEU H H 1 5.229 0.015 . 1 . . . . . 94 LEU H . 51054 1 869 . 1 . 1 94 94 LEU HA H 1 3.504 0.012 . 1 . . . . . 94 LEU HA . 51054 1 870 . 1 . 1 94 94 LEU HB2 H 1 -0.578 0.011 . 2 . . . . . 94 LEU HB2 . 51054 1 871 . 1 . 1 94 94 LEU HB3 H 1 0.167 0.014 . 2 . . . . . 94 LEU HB3 . 51054 1 872 . 1 . 1 94 94 LEU HG H 1 0.622 0.013 . 1 . . . . . 94 LEU HG . 51054 1 873 . 1 . 1 94 94 LEU HD11 H 1 0.056 0.009 . 2 . . . . . 94 LEU HD11 . 51054 1 874 . 1 . 1 94 94 LEU HD12 H 1 0.056 0.009 . 2 . . . . . 94 LEU HD12 . 51054 1 875 . 1 . 1 94 94 LEU HD13 H 1 0.056 0.009 . 2 . . . . . 94 LEU HD13 . 51054 1 876 . 1 . 1 94 94 LEU HD21 H 1 0.416 0.010 . 2 . . . . . 94 LEU HD21 . 51054 1 877 . 1 . 1 94 94 LEU HD22 H 1 0.416 0.010 . 2 . . . . . 94 LEU HD22 . 51054 1 878 . 1 . 1 94 94 LEU HD23 H 1 0.416 0.010 . 2 . . . . . 94 LEU HD23 . 51054 1 879 . 1 . 1 94 94 LEU C C 13 174.052 0.000 . 1 . . . . . 94 LEU C . 51054 1 880 . 1 . 1 94 94 LEU CA C 13 55.922 0.154 . 1 . . . . . 94 LEU CA . 51054 1 881 . 1 . 1 94 94 LEU CB C 13 40.824 0.122 . 1 . . . . . 94 LEU CB . 51054 1 882 . 1 . 1 94 94 LEU CG C 13 26.113 0.106 . 1 . . . . . 94 LEU CG . 51054 1 883 . 1 . 1 94 94 LEU CD1 C 13 26.400 0.069 . 2 . . . . . 94 LEU CD1 . 51054 1 884 . 1 . 1 94 94 LEU CD2 C 13 23.181 0.098 . 2 . . . . . 94 LEU CD2 . 51054 1 885 . 1 . 1 94 94 LEU N N 15 112.038 0.077 . 1 . . . . . 94 LEU N . 51054 1 886 . 1 . 1 95 95 PHE H H 1 6.331 0.033 . 1 . . . . . 95 PHE H . 51054 1 887 . 1 . 1 95 95 PHE HA H 1 3.917 0.022 . 1 . . . . . 95 PHE HA . 51054 1 888 . 1 . 1 95 95 PHE HB2 H 1 1.872 0.015 . 2 . . . . . 95 PHE HB2 . 51054 1 889 . 1 . 1 95 95 PHE HB3 H 1 2.706 0.020 . 2 . . . . . 95 PHE HB3 . 51054 1 890 . 1 . 1 95 95 PHE HD1 H 1 6.524 0.014 . 1 . . . . . 95 PHE HD1 . 51054 1 891 . 1 . 1 95 95 PHE HD2 H 1 6.524 0.014 . 1 . . . . . 95 PHE HD2 . 51054 1 892 . 1 . 1 95 95 PHE HE1 H 1 7.198 0.010 . 1 . . . . . 95 PHE HE1 . 51054 1 893 . 1 . 1 95 95 PHE HE2 H 1 7.198 0.010 . 1 . . . . . 95 PHE HE2 . 51054 1 894 . 1 . 1 95 95 PHE C C 13 176.251 0.000 . 1 . . . . . 95 PHE C . 51054 1 895 . 1 . 1 95 95 PHE CA C 13 58.438 0.189 . 1 . . . . . 95 PHE CA . 51054 1 896 . 1 . 1 95 95 PHE CB C 13 40.634 0.215 . 1 . . . . . 95 PHE CB . 51054 1 897 . 1 . 1 95 95 PHE CD1 C 13 131.195 0.162 . 1 . . . . . 95 PHE CD1 . 51054 1 898 . 1 . 1 95 95 PHE CD2 C 13 131.195 0.162 . 1 . . . . . 95 PHE CD2 . 51054 1 899 . 1 . 1 95 95 PHE CE1 C 13 133.960 0.000 . 1 . . . . . 95 PHE CE1 . 51054 1 900 . 1 . 1 95 95 PHE CE2 C 13 133.960 0.000 . 1 . . . . . 95 PHE CE2 . 51054 1 901 . 1 . 1 95 95 PHE N N 15 110.899 0.257 . 1 . . . . . 95 PHE N . 51054 1 902 . 1 . 1 96 96 PHE H H 1 7.440 0.029 . 1 . . . . . 96 PHE H . 51054 1 903 . 1 . 1 96 96 PHE HA H 1 4.855 0.031 . 1 . . . . . 96 PHE HA . 51054 1 904 . 1 . 1 96 96 PHE HB2 H 1 3.337 0.024 . 2 . . . . . 96 PHE HB2 . 51054 1 905 . 1 . 1 96 96 PHE HB3 H 1 2.702 0.021 . 2 . . . . . 96 PHE HB3 . 51054 1 906 . 1 . 1 96 96 PHE HD1 H 1 7.143 0.016 . 1 . . . . . 96 PHE HD1 . 51054 1 907 . 1 . 1 96 96 PHE HD2 H 1 7.143 0.016 . 1 . . . . . 96 PHE HD2 . 51054 1 908 . 1 . 1 96 96 PHE HE1 H 1 7.360 0.016 . 1 . . . . . 96 PHE HE1 . 51054 1 909 . 1 . 1 96 96 PHE HE2 H 1 7.360 0.016 . 1 . . . . . 96 PHE HE2 . 51054 1 910 . 1 . 1 96 96 PHE C C 13 176.207 0.000 . 1 . . . . . 96 PHE C . 51054 1 911 . 1 . 1 96 96 PHE CA C 13 53.630 0.246 . 1 . . . . . 96 PHE CA . 51054 1 912 . 1 . 1 96 96 PHE CB C 13 39.593 0.127 . 1 . . . . . 96 PHE CB . 51054 1 913 . 1 . 1 96 96 PHE N N 15 111.924 0.266 . 1 . . . . . 96 PHE N . 51054 1 914 . 1 . 1 97 97 ASN H H 1 7.242 0.028 . 1 . . . . . 97 ASN H . 51054 1 915 . 1 . 1 97 97 ASN HA H 1 4.555 0.026 . 1 . . . . . 97 ASN HA . 51054 1 916 . 1 . 1 97 97 ASN HB2 H 1 2.825 0.034 . 1 . . . . . 97 ASN HB2 . 51054 1 917 . 1 . 1 97 97 ASN C C 13 174.846 0.000 . 1 . . . . . 97 ASN C . 51054 1 918 . 1 . 1 97 97 ASN CA C 13 56.651 0.159 . 1 . . . . . 97 ASN CA . 51054 1 919 . 1 . 1 97 97 ASN CB C 13 41.656 0.149 . 1 . . . . . 97 ASN CB . 51054 1 920 . 1 . 1 97 97 ASN N N 15 114.761 0.270 . 1 . . . . . 97 ASN N . 51054 1 921 . 1 . 1 98 98 ASN H H 1 8.876 0.018 . 1 . . . . . 98 ASN H . 51054 1 922 . 1 . 1 98 98 ASN HA H 1 4.882 0.017 . 1 . . . . . 98 ASN HA . 51054 1 923 . 1 . 1 98 98 ASN HB2 H 1 2.498 0.031 . 1 . . . . . 98 ASN HB2 . 51054 1 924 . 1 . 1 98 98 ASN CA C 13 52.639 0.151 . 1 . . . . . 98 ASN CA . 51054 1 925 . 1 . 1 98 98 ASN CB C 13 40.483 0.157 . 1 . . . . . 98 ASN CB . 51054 1 926 . 1 . 1 98 98 ASN N N 15 118.740 0.279 . 1 . . . . . 98 ASN N . 51054 1 927 . 1 . 1 99 99 LYS C C 13 177.957 0.000 . 1 . . . . . 99 LYS C . 51054 1 928 . 1 . 1 100 100 GLY H H 1 8.218 0.020 . 1 . . . . . 100 GLY H . 51054 1 929 . 1 . 1 100 100 GLY HA2 H 1 3.812 0.014 . 2 . . . . . 100 GLY HA2 . 51054 1 930 . 1 . 1 100 100 GLY HA3 H 1 3.836 0.017 . 2 . . . . . 100 GLY HA3 . 51054 1 931 . 1 . 1 100 100 GLY C C 13 175.692 0.000 . 1 . . . . . 100 GLY C . 51054 1 932 . 1 . 1 100 100 GLY CA C 13 46.922 0.091 . 1 . . . . . 100 GLY CA . 51054 1 933 . 1 . 1 100 100 GLY N N 15 111.576 0.074 . 1 . . . . . 100 GLY N . 51054 1 934 . 1 . 1 101 101 VAL H H 1 7.709 0.020 . 1 . . . . . 101 VAL H . 51054 1 935 . 1 . 1 101 101 VAL HA H 1 3.553 0.026 . 1 . . . . . 101 VAL HA . 51054 1 936 . 1 . 1 101 101 VAL HB H 1 1.727 0.023 . 1 . . . . . 101 VAL HB . 51054 1 937 . 1 . 1 101 101 VAL HG11 H 1 0.585 0.011 . 2 . . . . . 101 VAL HG11 . 51054 1 938 . 1 . 1 101 101 VAL HG12 H 1 0.585 0.011 . 2 . . . . . 101 VAL HG12 . 51054 1 939 . 1 . 1 101 101 VAL HG13 H 1 0.585 0.011 . 2 . . . . . 101 VAL HG13 . 51054 1 940 . 1 . 1 101 101 VAL HG21 H 1 0.057 0.016 . 2 . . . . . 101 VAL HG21 . 51054 1 941 . 1 . 1 101 101 VAL HG22 H 1 0.057 0.016 . 2 . . . . . 101 VAL HG22 . 51054 1 942 . 1 . 1 101 101 VAL HG23 H 1 0.057 0.016 . 2 . . . . . 101 VAL HG23 . 51054 1 943 . 1 . 1 101 101 VAL C C 13 179.191 0.000 . 1 . . . . . 101 VAL C . 51054 1 944 . 1 . 1 101 101 VAL CA C 13 65.412 0.159 . 1 . . . . . 101 VAL CA . 51054 1 945 . 1 . 1 101 101 VAL CB C 13 31.868 0.142 . 1 . . . . . 101 VAL CB . 51054 1 946 . 1 . 1 101 101 VAL CG1 C 13 20.110 0.089 . 2 . . . . . 101 VAL CG1 . 51054 1 947 . 1 . 1 101 101 VAL CG2 C 13 21.238 0.081 . 2 . . . . . 101 VAL CG2 . 51054 1 948 . 1 . 1 101 101 VAL N N 15 123.742 0.284 . 1 . . . . . 101 VAL N . 51054 1 949 . 1 . 1 102 102 ALA H H 1 8.067 0.026 . 1 . . . . . 102 ALA H . 51054 1 950 . 1 . 1 102 102 ALA HA H 1 4.076 0.021 . 1 . . . . . 102 ALA HA . 51054 1 951 . 1 . 1 102 102 ALA HB1 H 1 1.444 0.022 . 1 . . . . . 102 ALA HB1 . 51054 1 952 . 1 . 1 102 102 ALA HB2 H 1 1.444 0.022 . 1 . . . . . 102 ALA HB2 . 51054 1 953 . 1 . 1 102 102 ALA HB3 H 1 1.444 0.022 . 1 . . . . . 102 ALA HB3 . 51054 1 954 . 1 . 1 102 102 ALA C C 13 179.868 0.000 . 1 . . . . . 102 ALA C . 51054 1 955 . 1 . 1 102 102 ALA CA C 13 54.906 0.070 . 1 . . . . . 102 ALA CA . 51054 1 956 . 1 . 1 102 102 ALA CB C 13 18.817 0.134 . 1 . . . . . 102 ALA CB . 51054 1 957 . 1 . 1 102 102 ALA N N 15 121.891 0.264 . 1 . . . . . 102 ALA N . 51054 1 958 . 1 . 1 103 103 ALA H H 1 8.029 0.026 . 1 . . . . . 103 ALA H . 51054 1 959 . 1 . 1 103 103 ALA HA H 1 3.789 0.020 . 1 . . . . . 103 ALA HA . 51054 1 960 . 1 . 1 103 103 ALA HB1 H 1 1.434 0.031 . 1 . . . . . 103 ALA HB1 . 51054 1 961 . 1 . 1 103 103 ALA HB2 H 1 1.434 0.031 . 1 . . . . . 103 ALA HB2 . 51054 1 962 . 1 . 1 103 103 ALA HB3 H 1 1.434 0.031 . 1 . . . . . 103 ALA HB3 . 51054 1 963 . 1 . 1 103 103 ALA C C 13 177.454 0.000 . 1 . . . . . 103 ALA C . 51054 1 964 . 1 . 1 103 103 ALA CA C 13 55.373 0.092 . 1 . . . . . 103 ALA CA . 51054 1 965 . 1 . 1 103 103 ALA CB C 13 17.861 0.210 . 1 . . . . . 103 ALA CB . 51054 1 966 . 1 . 1 103 103 ALA N N 15 122.748 0.271 . 1 . . . . . 103 ALA N . 51054 1 967 . 1 . 1 104 104 ASN H H 1 7.958 0.027 . 1 . . . . . 104 ASN H . 51054 1 968 . 1 . 1 104 104 ASN HA H 1 4.493 0.030 . 1 . . . . . 104 ASN HA . 51054 1 969 . 1 . 1 104 104 ASN HB2 H 1 2.828 0.017 . 2 . . . . . 104 ASN HB2 . 51054 1 970 . 1 . 1 104 104 ASN HB3 H 1 2.614 0.018 . 2 . . . . . 104 ASN HB3 . 51054 1 971 . 1 . 1 104 104 ASN C C 13 178.721 0.000 . 1 . . . . . 104 ASN C . 51054 1 972 . 1 . 1 104 104 ASN CA C 13 55.400 0.245 . 1 . . . . . 104 ASN CA . 51054 1 973 . 1 . 1 104 104 ASN CB C 13 37.538 0.150 . 1 . . . . . 104 ASN CB . 51054 1 974 . 1 . 1 104 104 ASN N N 15 114.538 0.263 . 1 . . . . . 104 ASN N . 51054 1 975 . 1 . 1 105 105 THR H H 1 8.471 0.024 . 1 . . . . . 105 THR H . 51054 1 976 . 1 . 1 105 105 THR HA H 1 3.858 0.017 . 1 . . . . . 105 THR HA . 51054 1 977 . 1 . 1 105 105 THR HB H 1 3.893 0.020 . 1 . . . . . 105 THR HB . 51054 1 978 . 1 . 1 105 105 THR HG21 H 1 0.955 0.016 . 1 . . . . . 105 THR HG21 . 51054 1 979 . 1 . 1 105 105 THR HG22 H 1 0.955 0.016 . 1 . . . . . 105 THR HG22 . 51054 1 980 . 1 . 1 105 105 THR HG23 H 1 0.955 0.016 . 1 . . . . . 105 THR HG23 . 51054 1 981 . 1 . 1 105 105 THR C C 13 178.191 0.000 . 1 . . . . . 105 THR C . 51054 1 982 . 1 . 1 105 105 THR CA C 13 64.471 0.064 . 1 . . . . . 105 THR CA . 51054 1 983 . 1 . 1 105 105 THR CB C 13 68.753 0.079 . 1 . . . . . 105 THR CB . 51054 1 984 . 1 . 1 105 105 THR CG2 C 13 21.791 0.069 . 1 . . . . . 105 THR CG2 . 51054 1 985 . 1 . 1 105 105 THR N N 15 107.916 0.264 . 1 . . . . . 105 THR N . 51054 1 986 . 1 . 1 106 106 THR H H 1 7.914 0.021 . 1 . . . . . 106 THR H . 51054 1 987 . 1 . 1 106 106 THR HA H 1 4.345 0.015 . 1 . . . . . 106 THR HA . 51054 1 988 . 1 . 1 106 106 THR HB H 1 4.424 0.016 . 1 . . . . . 106 THR HB . 51054 1 989 . 1 . 1 106 106 THR HG21 H 1 1.330 0.014 . 1 . . . . . 106 THR HG21 . 51054 1 990 . 1 . 1 106 106 THR HG22 H 1 1.330 0.014 . 1 . . . . . 106 THR HG22 . 51054 1 991 . 1 . 1 106 106 THR HG23 H 1 1.330 0.014 . 1 . . . . . 106 THR HG23 . 51054 1 992 . 1 . 1 106 106 THR C C 13 177.585 0.000 . 1 . . . . . 106 THR C . 51054 1 993 . 1 . 1 106 106 THR CA C 13 64.868 0.165 . 1 . . . . . 106 THR CA . 51054 1 994 . 1 . 1 106 106 THR CB C 13 69.101 0.102 . 1 . . . . . 106 THR CB . 51054 1 995 . 1 . 1 106 106 THR CG2 C 13 22.291 0.110 . 1 . . . . . 106 THR CG2 . 51054 1 996 . 1 . 1 106 106 THR N N 15 113.491 0.279 . 1 . . . . . 106 THR N . 51054 1 997 . 1 . 1 107 107 ASP H H 1 7.823 0.026 . 1 . . . . . 107 ASP H . 51054 1 998 . 1 . 1 107 107 ASP HA H 1 4.634 0.030 . 1 . . . . . 107 ASP HA . 51054 1 999 . 1 . 1 107 107 ASP HB2 H 1 2.914 0.031 . 2 . . . . . 107 ASP HB2 . 51054 1 1000 . 1 . 1 107 107 ASP HB3 H 1 2.627 0.029 . 2 . . . . . 107 ASP HB3 . 51054 1 1001 . 1 . 1 107 107 ASP C C 13 177.711 0.000 . 1 . . . . . 107 ASP C . 51054 1 1002 . 1 . 1 107 107 ASP CA C 13 57.117 0.202 . 1 . . . . . 107 ASP CA . 51054 1 1003 . 1 . 1 107 107 ASP CB C 13 41.367 0.156 . 1 . . . . . 107 ASP CB . 51054 1 1004 . 1 . 1 107 107 ASP N N 15 121.540 0.261 . 1 . . . . . 107 ASP N . 51054 1 1005 . 1 . 1 108 108 VAL H H 1 6.622 0.036 . 1 . . . . . 108 VAL H . 51054 1 1006 . 1 . 1 108 108 VAL HA H 1 4.826 0.022 . 1 . . . . . 108 VAL HA . 51054 1 1007 . 1 . 1 108 108 VAL HB H 1 2.553 0.016 . 1 . . . . . 108 VAL HB . 51054 1 1008 . 1 . 1 108 108 VAL HG11 H 1 1.008 0.010 . 2 . . . . . 108 VAL HG11 . 51054 1 1009 . 1 . 1 108 108 VAL HG12 H 1 1.008 0.010 . 2 . . . . . 108 VAL HG12 . 51054 1 1010 . 1 . 1 108 108 VAL HG13 H 1 1.008 0.010 . 2 . . . . . 108 VAL HG13 . 51054 1 1011 . 1 . 1 108 108 VAL HG21 H 1 0.928 0.016 . 2 . . . . . 108 VAL HG21 . 51054 1 1012 . 1 . 1 108 108 VAL HG22 H 1 0.928 0.016 . 2 . . . . . 108 VAL HG22 . 51054 1 1013 . 1 . 1 108 108 VAL HG23 H 1 0.928 0.016 . 2 . . . . . 108 VAL HG23 . 51054 1 1014 . 1 . 1 108 108 VAL C C 13 177.488 0.000 . 1 . . . . . 108 VAL C . 51054 1 1015 . 1 . 1 108 108 VAL CA C 13 60.900 0.227 . 1 . . . . . 108 VAL CA . 51054 1 1016 . 1 . 1 108 108 VAL CB C 13 34.153 0.069 . 1 . . . . . 108 VAL CB . 51054 1 1017 . 1 . 1 108 108 VAL CG1 C 13 18.604 0.137 . 2 . . . . . 108 VAL CG1 . 51054 1 1018 . 1 . 1 108 108 VAL CG2 C 13 21.410 0.178 . 2 . . . . . 108 VAL CG2 . 51054 1 1019 . 1 . 1 108 108 VAL N N 15 104.708 0.189 . 1 . . . . . 108 VAL N . 51054 1 1020 . 1 . 1 109 109 CYS H H 1 7.615 0.026 . 1 . . . . . 109 CYS H . 51054 1 1021 . 1 . 1 109 109 CYS HA H 1 4.349 0.019 . 1 . . . . . 109 CYS HA . 51054 1 1022 . 1 . 1 109 109 CYS HB2 H 1 3.128 0.015 . 2 . . . . . 109 CYS HB2 . 51054 1 1023 . 1 . 1 109 109 CYS HB3 H 1 2.745 0.032 . 2 . . . . . 109 CYS HB3 . 51054 1 1024 . 1 . 1 109 109 CYS C C 13 174.260 0.000 . 1 . . . . . 109 CYS C . 51054 1 1025 . 1 . 1 109 109 CYS CA C 13 59.557 0.103 . 1 . . . . . 109 CYS CA . 51054 1 1026 . 1 . 1 109 109 CYS CB C 13 39.061 0.165 . 1 . . . . . 109 CYS CB . 51054 1 1027 . 1 . 1 109 109 CYS N N 15 118.868 0.245 . 1 . . . . . 109 CYS N . 51054 1 1028 . 1 . 1 110 110 GLU H H 1 8.858 0.014 . 1 . . . . . 110 GLU H . 51054 1 1029 . 1 . 1 110 110 GLU HA H 1 4.029 0.016 . 1 . . . . . 110 GLU HA . 51054 1 1030 . 1 . 1 110 110 GLU HB2 H 1 2.169 0.019 . 2 . . . . . 110 GLU HB2 . 51054 1 1031 . 1 . 1 110 110 GLU HB3 H 1 1.890 0.015 . 2 . . . . . 110 GLU HB3 . 51054 1 1032 . 1 . 1 110 110 GLU HG2 H 1 2.228 0.013 . 2 . . . . . 110 GLU HG2 . 51054 1 1033 . 1 . 1 110 110 GLU HG3 H 1 2.466 0.010 . 2 . . . . . 110 GLU HG3 . 51054 1 1034 . 1 . 1 110 110 GLU C C 13 177.066 0.000 . 1 . . . . . 110 GLU C . 51054 1 1035 . 1 . 1 110 110 GLU CA C 13 59.361 0.161 . 1 . . . . . 110 GLU CA . 51054 1 1036 . 1 . 1 110 110 GLU CB C 13 30.077 0.137 . 1 . . . . . 110 GLU CB . 51054 1 1037 . 1 . 1 110 110 GLU CG C 13 39.213 0.092 . 1 . . . . . 110 GLU CG . 51054 1 1038 . 1 . 1 110 110 GLU N N 15 120.007 0.262 . 1 . . . . . 110 GLU N . 51054 1 1039 . 1 . 1 111 111 GLN H H 1 7.888 0.023 . 1 . . . . . 111 GLN H . 51054 1 1040 . 1 . 1 111 111 GLN HA H 1 4.106 0.024 . 1 . . . . . 111 GLN HA . 51054 1 1041 . 1 . 1 111 111 GLN HB2 H 1 1.937 0.023 . 2 . . . . . 111 GLN HB2 . 51054 1 1042 . 1 . 1 111 111 GLN HB3 H 1 1.832 0.018 . 2 . . . . . 111 GLN HB3 . 51054 1 1043 . 1 . 1 111 111 GLN HG2 H 1 2.327 0.021 . 2 . . . . . 111 GLN HG2 . 51054 1 1044 . 1 . 1 111 111 GLN HG3 H 1 2.167 0.026 . 2 . . . . . 111 GLN HG3 . 51054 1 1045 . 1 . 1 111 111 GLN C C 13 175.806 0.000 . 1 . . . . . 111 GLN C . 51054 1 1046 . 1 . 1 111 111 GLN CA C 13 56.299 0.228 . 1 . . . . . 111 GLN CA . 51054 1 1047 . 1 . 1 111 111 GLN CB C 13 28.298 0.153 . 1 . . . . . 111 GLN CB . 51054 1 1048 . 1 . 1 111 111 GLN CG C 13 33.747 0.201 . 1 . . . . . 111 GLN CG . 51054 1 1049 . 1 . 1 111 111 GLN N N 15 115.213 0.257 . 1 . . . . . 111 GLN N . 51054 1 1050 . 1 . 1 112 112 TYR H H 1 7.614 0.026 . 1 . . . . . 112 TYR H . 51054 1 1051 . 1 . 1 112 112 TYR HA H 1 4.520 0.024 . 1 . . . . . 112 TYR HA . 51054 1 1052 . 1 . 1 112 112 TYR HB2 H 1 2.867 0.016 . 2 . . . . . 112 TYR HB2 . 51054 1 1053 . 1 . 1 112 112 TYR HB3 H 1 2.783 0.026 . 2 . . . . . 112 TYR HB3 . 51054 1 1054 . 1 . 1 112 112 TYR HD1 H 1 6.511 0.000 . 1 . . . . . 112 TYR HD1 . 51054 1 1055 . 1 . 1 112 112 TYR HD2 H 1 6.511 0.000 . 1 . . . . . 112 TYR HD2 . 51054 1 1056 . 1 . 1 112 112 TYR CA C 13 57.549 0.128 . 1 . . . . . 112 TYR CA . 51054 1 1057 . 1 . 1 112 112 TYR CB C 13 37.830 0.096 . 1 . . . . . 112 TYR CB . 51054 1 1058 . 1 . 1 112 112 TYR N N 15 119.629 0.236 . 1 . . . . . 112 TYR N . 51054 1 1059 . 1 . 1 114 114 PRO C C 13 177.184 0.000 . 1 . . . . . 114 PRO C . 51054 1 1060 . 1 . 1 114 114 PRO CA C 13 64.320 0.000 . 1 . . . . . 114 PRO CA . 51054 1 1061 . 1 . 1 114 114 PRO CB C 13 32.153 0.000 . 1 . . . . . 114 PRO CB . 51054 1 1062 . 1 . 1 115 115 ASP H H 1 8.217 0.026 . 1 . . . . . 115 ASP H . 51054 1 1063 . 1 . 1 115 115 ASP HA H 1 4.627 0.020 . 1 . . . . . 115 ASP HA . 51054 1 1064 . 1 . 1 115 115 ASP HB2 H 1 2.790 0.026 . 2 . . . . . 115 ASP HB2 . 51054 1 1065 . 1 . 1 115 115 ASP HB3 H 1 2.596 0.023 . 2 . . . . . 115 ASP HB3 . 51054 1 1066 . 1 . 1 115 115 ASP C C 13 175.033 0.000 . 1 . . . . . 115 ASP C . 51054 1 1067 . 1 . 1 115 115 ASP CA C 13 52.638 0.140 . 1 . . . . . 115 ASP CA . 51054 1 1068 . 1 . 1 115 115 ASP CB C 13 40.456 0.148 . 1 . . . . . 115 ASP CB . 51054 1 1069 . 1 . 1 115 115 ASP N N 15 114.128 0.255 . 1 . . . . . 115 ASP N . 51054 1 1070 . 1 . 1 116 116 ASP H H 1 6.399 0.042 . 1 . . . . . 116 ASP H . 51054 1 1071 . 1 . 1 116 116 ASP HA H 1 4.618 0.026 . 1 . . . . . 116 ASP HA . 51054 1 1072 . 1 . 1 116 116 ASP HB2 H 1 3.091 0.025 . 2 . . . . . 116 ASP HB2 . 51054 1 1073 . 1 . 1 116 116 ASP HB3 H 1 2.497 0.016 . 2 . . . . . 116 ASP HB3 . 51054 1 1074 . 1 . 1 116 116 ASP C C 13 175.202 0.000 . 1 . . . . . 116 ASP C . 51054 1 1075 . 1 . 1 116 116 ASP CA C 13 53.521 0.133 . 1 . . . . . 116 ASP CA . 51054 1 1076 . 1 . 1 116 116 ASP CB C 13 39.880 0.152 . 1 . . . . . 116 ASP CB . 51054 1 1077 . 1 . 1 116 116 ASP N N 15 115.879 0.270 . 1 . . . . . 116 ASP N . 51054 1 1078 . 1 . 1 117 117 MET H H 1 8.363 0.021 . 1 . . . . . 117 MET H . 51054 1 1079 . 1 . 1 117 117 MET HA H 1 4.859 0.024 . 1 . . . . . 117 MET HA . 51054 1 1080 . 1 . 1 117 117 MET HB2 H 1 2.162 0.014 . 2 . . . . . 117 MET HB2 . 51054 1 1081 . 1 . 1 117 117 MET HB3 H 1 2.357 0.020 . 2 . . . . . 117 MET HB3 . 51054 1 1082 . 1 . 1 117 117 MET HG2 H 1 2.673 0.013 . 2 . . . . . 117 MET HG2 . 51054 1 1083 . 1 . 1 117 117 MET HG3 H 1 2.949 0.017 . 2 . . . . . 117 MET HG3 . 51054 1 1084 . 1 . 1 117 117 MET C C 13 179.316 0.000 . 1 . . . . . 117 MET C . 51054 1 1085 . 1 . 1 117 117 MET CA C 13 54.773 0.237 . 1 . . . . . 117 MET CA . 51054 1 1086 . 1 . 1 117 117 MET CB C 13 30.360 0.107 . 1 . . . . . 117 MET CB . 51054 1 1087 . 1 . 1 117 117 MET CG C 13 32.615 0.136 . 1 . . . . . 117 MET CG . 51054 1 1088 . 1 . 1 117 117 MET N N 15 122.292 0.267 . 1 . . . . . 117 MET N . 51054 1 1089 . 1 . 1 118 118 SER H H 1 8.869 0.030 . 1 . . . . . 118 SER H . 51054 1 1090 . 1 . 1 118 118 SER HA H 1 4.075 0.025 . 1 . . . . . 118 SER HA . 51054 1 1091 . 1 . 1 118 118 SER C C 13 176.801 0.000 . 1 . . . . . 118 SER C . 51054 1 1092 . 1 . 1 118 118 SER CA C 13 62.099 0.181 . 1 . . . . . 118 SER CA . 51054 1 1093 . 1 . 1 118 118 SER N N 15 119.155 0.286 . 1 . . . . . 118 SER N . 51054 1 1094 . 1 . 1 119 119 VAL H H 1 6.771 0.033 . 1 . . . . . 119 VAL H . 51054 1 1095 . 1 . 1 119 119 VAL HA H 1 4.023 0.026 . 1 . . . . . 119 VAL HA . 51054 1 1096 . 1 . 1 119 119 VAL HB H 1 1.865 0.019 . 1 . . . . . 119 VAL HB . 51054 1 1097 . 1 . 1 119 119 VAL HG11 H 1 0.704 0.014 . 2 . . . . . 119 VAL HG11 . 51054 1 1098 . 1 . 1 119 119 VAL HG12 H 1 0.704 0.014 . 2 . . . . . 119 VAL HG12 . 51054 1 1099 . 1 . 1 119 119 VAL HG13 H 1 0.704 0.014 . 2 . . . . . 119 VAL HG13 . 51054 1 1100 . 1 . 1 119 119 VAL HG21 H 1 0.779 0.017 . 2 . . . . . 119 VAL HG21 . 51054 1 1101 . 1 . 1 119 119 VAL HG22 H 1 0.779 0.017 . 2 . . . . . 119 VAL HG22 . 51054 1 1102 . 1 . 1 119 119 VAL HG23 H 1 0.779 0.017 . 2 . . . . . 119 VAL HG23 . 51054 1 1103 . 1 . 1 119 119 VAL C C 13 176.301 0.000 . 1 . . . . . 119 VAL C . 51054 1 1104 . 1 . 1 119 119 VAL CA C 13 62.864 0.210 . 1 . . . . . 119 VAL CA . 51054 1 1105 . 1 . 1 119 119 VAL CB C 13 31.564 0.109 . 1 . . . . . 119 VAL CB . 51054 1 1106 . 1 . 1 119 119 VAL CG1 C 13 18.779 0.191 . 2 . . . . . 119 VAL CG1 . 51054 1 1107 . 1 . 1 119 119 VAL CG2 C 13 20.485 0.081 . 2 . . . . . 119 VAL CG2 . 51054 1 1108 . 1 . 1 119 119 VAL N N 15 113.893 0.239 . 1 . . . . . 119 VAL N . 51054 1 1109 . 1 . 1 120 120 TRP H H 1 7.265 0.031 . 1 . . . . . 120 TRP H . 51054 1 1110 . 1 . 1 120 120 TRP HA H 1 4.380 0.026 . 1 . . . . . 120 TRP HA . 51054 1 1111 . 1 . 1 120 120 TRP HB2 H 1 3.643 0.030 . 2 . . . . . 120 TRP HB2 . 51054 1 1112 . 1 . 1 120 120 TRP HB3 H 1 2.972 0.032 . 2 . . . . . 120 TRP HB3 . 51054 1 1113 . 1 . 1 120 120 TRP HD1 H 1 7.313 0.017 . 1 . . . . . 120 TRP HD1 . 51054 1 1114 . 1 . 1 120 120 TRP HE1 H 1 11.871 0.020 . 1 . . . . . 120 TRP HE1 . 51054 1 1115 . 1 . 1 120 120 TRP C C 13 174.933 0.000 . 1 . . . . . 120 TRP C . 51054 1 1116 . 1 . 1 120 120 TRP CA C 13 57.598 0.274 . 1 . . . . . 120 TRP CA . 51054 1 1117 . 1 . 1 120 120 TRP CB C 13 29.229 0.157 . 1 . . . . . 120 TRP CB . 51054 1 1118 . 1 . 1 120 120 TRP CD1 C 13 126.917 0.000 . 1 . . . . . 120 TRP CD1 . 51054 1 1119 . 1 . 1 120 120 TRP N N 15 118.111 0.269 . 1 . . . . . 120 TRP N . 51054 1 1120 . 1 . 1 120 120 TRP NE1 N 15 130.915 0.285 . 1 . . . . . 120 TRP NE1 . 51054 1 1121 . 1 . 1 121 121 ASN H H 1 7.811 0.032 . 1 . . . . . 121 ASN H . 51054 1 1122 . 1 . 1 121 121 ASN HA H 1 4.985 0.014 . 1 . . . . . 121 ASN HA . 51054 1 1123 . 1 . 1 121 121 ASN HB2 H 1 2.879 0.021 . 2 . . . . . 121 ASN HB2 . 51054 1 1124 . 1 . 1 121 121 ASN HB3 H 1 2.941 0.020 . 2 . . . . . 121 ASN HB3 . 51054 1 1125 . 1 . 1 121 121 ASN C C 13 173.416 0.000 . 1 . . . . . 121 ASN C . 51054 1 1126 . 1 . 1 121 121 ASN CA C 13 52.395 0.085 . 1 . . . . . 121 ASN CA . 51054 1 1127 . 1 . 1 121 121 ASN CB C 13 39.418 0.150 . 1 . . . . . 121 ASN CB . 51054 1 1128 . 1 . 1 121 121 ASN N N 15 119.479 0.388 . 1 . . . . . 121 ASN N . 51054 1 1129 . 1 . 1 122 122 TRP H H 1 8.189 0.016 . 1 . . . . . 122 TRP H . 51054 1 1130 . 1 . 1 122 122 TRP HA H 1 4.715 0.029 . 1 . . . . . 122 TRP HA . 51054 1 1131 . 1 . 1 122 122 TRP HB2 H 1 3.130 0.015 . 2 . . . . . 122 TRP HB2 . 51054 1 1132 . 1 . 1 122 122 TRP HB3 H 1 3.033 0.022 . 2 . . . . . 122 TRP HB3 . 51054 1 1133 . 1 . 1 122 122 TRP HD1 H 1 7.137 0.022 . 1 . . . . . 122 TRP HD1 . 51054 1 1134 . 1 . 1 122 122 TRP HE1 H 1 10.108 0.019 . 1 . . . . . 122 TRP HE1 . 51054 1 1135 . 1 . 1 122 122 TRP C C 13 174.333 0.000 . 1 . . . . . 122 TRP C . 51054 1 1136 . 1 . 1 122 122 TRP CA C 13 57.331 0.145 . 1 . . . . . 122 TRP CA . 51054 1 1137 . 1 . 1 122 122 TRP CB C 13 31.202 0.121 . 1 . . . . . 122 TRP CB . 51054 1 1138 . 1 . 1 122 122 TRP CD1 C 13 127.124 0.139 . 1 . . . . . 122 TRP CD1 . 51054 1 1139 . 1 . 1 122 122 TRP N N 15 123.287 0.275 . 1 . . . . . 122 TRP N . 51054 1 1140 . 1 . 1 122 122 TRP NE1 N 15 129.250 0.066 . 1 . . . . . 122 TRP NE1 . 51054 1 stop_ save_