data_51991 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51991 _Entry.Title ; 1H, 13C, 15N NMR assignment of the dimeric form of CTD MaSp2 from Latrodectus hesperus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-06 _Entry.Accession_date 2023-06-06 _Entry.Last_release_date 2023-06-06 _Entry.Original_release_date 2023-06-06 _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 '1H, 13C, 15N chemical shift assignment of the dimeric form of CTD MaSp2 from Latrodectus hesperus at pH 7' _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 'Nur Alia' Oktaviani . . . 0000-0002-7948-5949 51991 2 Ali Malay . D. . 0000-0003-0885-5524 51991 3 Mami Goto . . . . 51991 4 Toshio Nagashima . . . 0000-0003-0832-2066 51991 5 Fumiaki Hayashi . . . 0000-0003-2132-8745 51991 6 Keiji Numata . . . 0000-0003-2199-7420 51991 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biomacromolecules research team, RIKEN Center for Sustainable Resource Sciences' . 51991 2 . 'RIKEN Center for Biosystem Dynamic Research' . 51991 3 . 'Department of Material Chemistry, Graduate school of engineering, Kyoto University' . 51991 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51991 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 383 51991 '15N chemical shifts' 108 51991 '1H chemical shifts' 468 51991 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-11-14 2023-06-06 update BMRB 'update entry citation' 51991 1 . . 2023-10-03 2023-06-06 original author 'original release' 51991 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16249 'The NMR assignment of carboxy-terminal non-repetitive domain of a spider dragline silk from Araneus diadematus' 51991 BMRB 19579 'The NMR assignment of C-terminal domain from A. ventricosus minor ampullate spidroin (MiSp)' 51991 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51991 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37668860 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR assignment and dynamics of the dimeric form of soluble C-terminal domain major ampullate spidroin 2 from Latrodectus hesperus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 249 _Citation.Page_last 255 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Nur Alia' Oktaviani . . . . 51991 1 2 Ali Malay . D. . . 51991 1 3 Mami Goto . . . . 51991 1 4 Toshio Nagashima . . . . 51991 1 5 Fumiaki Hayashi . . . . 51991 1 6 Keiji Numata . . . . 51991 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51991 _Assembly.ID 1 _Assembly.Name 'C-terminal domain of MaSp2 from Latrodectus hesperus' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 'CTD MaSp2, chain A' 1 $entity_1 . . yes native no no . . . 51991 1 2 'CTD MaSp2, chain B' 1 $entity_1 . . yes native no no . . . 51991 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 78 78 SG . 2 . 1 CYS 78 78 SG . . . . . . . . . . . . 51991 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'as molecular switch for storage and spider silk self-assembly' 51991 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51991 _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 ; GSHMGSGGYGPSQYVPSSVA SSAASAASALSSPTTHARIS SHASTLLSSGPTNAAALSNV ISNAVSQVSASNPGSSSCDV LVQALLEIITALISILDSSS VGQVNYGSSGQYAQIVGQSM QQAMG ; _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 125 _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 . GLY . 51991 1 2 . SER . 51991 1 3 . HIS . 51991 1 4 . MET . 51991 1 5 . GLY . 51991 1 6 . SER . 51991 1 7 . GLY . 51991 1 8 . GLY . 51991 1 9 . TYR . 51991 1 10 . GLY . 51991 1 11 . PRO . 51991 1 12 . SER . 51991 1 13 . GLN . 51991 1 14 . TYR . 51991 1 15 . VAL . 51991 1 16 . PRO . 51991 1 17 . SER . 51991 1 18 . SER . 51991 1 19 . VAL . 51991 1 20 . ALA . 51991 1 21 . SER . 51991 1 22 . SER . 51991 1 23 . ALA . 51991 1 24 . ALA . 51991 1 25 . SER . 51991 1 26 . ALA . 51991 1 27 . ALA . 51991 1 28 . SER . 51991 1 29 . ALA . 51991 1 30 . LEU . 51991 1 31 . SER . 51991 1 32 . SER . 51991 1 33 . PRO . 51991 1 34 . THR . 51991 1 35 . THR . 51991 1 36 . HIS . 51991 1 37 . ALA . 51991 1 38 . ARG . 51991 1 39 . ILE . 51991 1 40 . SER . 51991 1 41 . SER . 51991 1 42 . HIS . 51991 1 43 . ALA . 51991 1 44 . SER . 51991 1 45 . THR . 51991 1 46 . LEU . 51991 1 47 . LEU . 51991 1 48 . SER . 51991 1 49 . SER . 51991 1 50 . GLY . 51991 1 51 . PRO . 51991 1 52 . THR . 51991 1 53 . ASN . 51991 1 54 . ALA . 51991 1 55 . ALA . 51991 1 56 . ALA . 51991 1 57 . LEU . 51991 1 58 . SER . 51991 1 59 . ASN . 51991 1 60 . VAL . 51991 1 61 . ILE . 51991 1 62 . SER . 51991 1 63 . ASN . 51991 1 64 . ALA . 51991 1 65 . VAL . 51991 1 66 . SER . 51991 1 67 . GLN . 51991 1 68 . VAL . 51991 1 69 . SER . 51991 1 70 . ALA . 51991 1 71 . SER . 51991 1 72 . ASN . 51991 1 73 . PRO . 51991 1 74 . GLY . 51991 1 75 . SER . 51991 1 76 . SER . 51991 1 77 . SER . 51991 1 78 . CYS . 51991 1 79 . ASP . 51991 1 80 . VAL . 51991 1 81 . LEU . 51991 1 82 . VAL . 51991 1 83 . GLN . 51991 1 84 . ALA . 51991 1 85 . LEU . 51991 1 86 . LEU . 51991 1 87 . GLU . 51991 1 88 . ILE . 51991 1 89 . ILE . 51991 1 90 . THR . 51991 1 91 . ALA . 51991 1 92 . LEU . 51991 1 93 . ILE . 51991 1 94 . SER . 51991 1 95 . ILE . 51991 1 96 . LEU . 51991 1 97 . ASP . 51991 1 98 . SER . 51991 1 99 . SER . 51991 1 100 . SER . 51991 1 101 . VAL . 51991 1 102 . GLY . 51991 1 103 . GLN . 51991 1 104 . VAL . 51991 1 105 . ASN . 51991 1 106 . TYR . 51991 1 107 . GLY . 51991 1 108 . SER . 51991 1 109 . SER . 51991 1 110 . GLY . 51991 1 111 . GLN . 51991 1 112 . TYR . 51991 1 113 . ALA . 51991 1 114 . GLN . 51991 1 115 . ILE . 51991 1 116 . VAL . 51991 1 117 . GLY . 51991 1 118 . GLN . 51991 1 119 . SER . 51991 1 120 . MET . 51991 1 121 . GLN . 51991 1 122 . GLN . 51991 1 123 . ALA . 51991 1 124 . MET . 51991 1 125 . GLY . 51991 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 . GLY 1 1 51991 1 . SER 2 2 51991 1 . HIS 3 3 51991 1 . MET 4 4 51991 1 . GLY 5 5 51991 1 . SER 6 6 51991 1 . GLY 7 7 51991 1 . GLY 8 8 51991 1 . TYR 9 9 51991 1 . GLY 10 10 51991 1 . PRO 11 11 51991 1 . SER 12 12 51991 1 . GLN 13 13 51991 1 . TYR 14 14 51991 1 . VAL 15 15 51991 1 . PRO 16 16 51991 1 . SER 17 17 51991 1 . SER 18 18 51991 1 . VAL 19 19 51991 1 . ALA 20 20 51991 1 . SER 21 21 51991 1 . SER 22 22 51991 1 . ALA 23 23 51991 1 . ALA 24 24 51991 1 . SER 25 25 51991 1 . ALA 26 26 51991 1 . ALA 27 27 51991 1 . SER 28 28 51991 1 . ALA 29 29 51991 1 . LEU 30 30 51991 1 . SER 31 31 51991 1 . SER 32 32 51991 1 . PRO 33 33 51991 1 . THR 34 34 51991 1 . THR 35 35 51991 1 . HIS 36 36 51991 1 . ALA 37 37 51991 1 . ARG 38 38 51991 1 . ILE 39 39 51991 1 . SER 40 40 51991 1 . SER 41 41 51991 1 . HIS 42 42 51991 1 . ALA 43 43 51991 1 . SER 44 44 51991 1 . THR 45 45 51991 1 . LEU 46 46 51991 1 . LEU 47 47 51991 1 . SER 48 48 51991 1 . SER 49 49 51991 1 . GLY 50 50 51991 1 . PRO 51 51 51991 1 . THR 52 52 51991 1 . ASN 53 53 51991 1 . ALA 54 54 51991 1 . ALA 55 55 51991 1 . ALA 56 56 51991 1 . LEU 57 57 51991 1 . SER 58 58 51991 1 . ASN 59 59 51991 1 . VAL 60 60 51991 1 . ILE 61 61 51991 1 . SER 62 62 51991 1 . ASN 63 63 51991 1 . ALA 64 64 51991 1 . VAL 65 65 51991 1 . SER 66 66 51991 1 . GLN 67 67 51991 1 . VAL 68 68 51991 1 . SER 69 69 51991 1 . ALA 70 70 51991 1 . SER 71 71 51991 1 . ASN 72 72 51991 1 . PRO 73 73 51991 1 . GLY 74 74 51991 1 . SER 75 75 51991 1 . SER 76 76 51991 1 . SER 77 77 51991 1 . CYS 78 78 51991 1 . ASP 79 79 51991 1 . VAL 80 80 51991 1 . LEU 81 81 51991 1 . VAL 82 82 51991 1 . GLN 83 83 51991 1 . ALA 84 84 51991 1 . LEU 85 85 51991 1 . LEU 86 86 51991 1 . GLU 87 87 51991 1 . ILE 88 88 51991 1 . ILE 89 89 51991 1 . THR 90 90 51991 1 . ALA 91 91 51991 1 . LEU 92 92 51991 1 . ILE 93 93 51991 1 . SER 94 94 51991 1 . ILE 95 95 51991 1 . LEU 96 96 51991 1 . ASP 97 97 51991 1 . SER 98 98 51991 1 . SER 99 99 51991 1 . SER 100 100 51991 1 . VAL 101 101 51991 1 . GLY 102 102 51991 1 . GLN 103 103 51991 1 . VAL 104 104 51991 1 . ASN 105 105 51991 1 . TYR 106 106 51991 1 . GLY 107 107 51991 1 . SER 108 108 51991 1 . SER 109 109 51991 1 . GLY 110 110 51991 1 . GLN 111 111 51991 1 . TYR 112 112 51991 1 . ALA 113 113 51991 1 . GLN 114 114 51991 1 . ILE 115 115 51991 1 . VAL 116 116 51991 1 . GLY 117 117 51991 1 . GLN 118 118 51991 1 . SER 119 119 51991 1 . MET 120 120 51991 1 . GLN 121 121 51991 1 . GLN 122 122 51991 1 . ALA 123 123 51991 1 . MET 124 124 51991 1 . GLY 125 125 51991 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 51991 _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 . 256737 organism . 'Latrodectus hesperus' 'western black widow' . . Eukaryota Metazoa Latrodectus hesperus . . . . . . . . . . . . . 51991 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 51991 _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 . . pET15b . . . 51991 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51991 _Sample.ID 1 _Sample.Name '(13C, 15N) L. hesperus CTD MaSp2 at pH 7 in the presence of 300 mM NaCl' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Doubly labeled (13C, 15N) L. hesperus CTD MaSp2 in 10 mM phosphate buffer 7, 300 mM NaCl supplemented with 0.1 mM DSS and 10% D2O. ; _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 'C-terminal domain of MaSp2 from Latrodectus hesperus' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.9 0.8 1 mM . . . . 51991 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 51991 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51991 1 4 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 51991 1 5 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51991 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51991 _Sample_condition_list.ID 1 _Sample_condition_list.Name '(13C, 15N) L.hesperus CTD MaSp2 at pH 7 in the presence of 300 mM NaCl' _Sample_condition_list.Details 'Doubly labeled (13C, 15N) L. hesperus CTD MaSp2 at pH 7 in the presence of 300 mM NaCl, supplemented with 10%D2O and 0.1 mM DSS.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.3 . M 51991 1 pH 7 . pH 51991 1 pressure 1 . atm 51991 1 temperature 298 . K 51991 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51991 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51991 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51991 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51991 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51991 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz Bruker NMR' _NMR_spectrometer.Details '700 MHz Bruker NMR with TCl cryogenic probe and a-z-axis gradient coil gradient' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51991 _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 no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 2 '3D CBCACONH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 3 '3D C(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 4 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 5 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 6 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 7 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 8 '3D H(CCO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 9 '2D H(C)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 10 '2D H2(C)N' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 1 11 '2D 1H-13C HSQC aliphatic' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51991 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 51991 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51991 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51991 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51991 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 51991 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 13C, 15N chemical shifs of L. hesperus CTD MaSp2 at pH 7 + 300 mM NaCl' _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' . . . 51991 1 2 '3D CBCACONH' . . . 51991 1 3 '3D C(CO)NH' . . . 51991 1 4 '3D HNCA' . . . 51991 1 5 '3D HN(CO)CA' . . . 51991 1 6 '3D HNCO' . . . 51991 1 7 '3D HN(CA)CO' . . . 51991 1 8 '3D H(CCO)NH' . . . 51991 1 9 '2D H(C)CO' . . . 51991 1 10 '2D H2(C)N' . . . 51991 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 . . 51991 1 2 $software_2 . . 51991 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 4 4 MET HA H 1 4.434 0.001 . . . . . . . 4 M HA . 51991 1 2 . 1 . 1 4 4 MET HB2 H 1 2.034 0.002 . . . . . . . 4 M HB . 51991 1 3 . 1 . 1 4 4 MET HB3 H 1 2.034 0.002 . . . . . . . 4 M HB . 51991 1 4 . 1 . 1 4 4 MET HG2 H 1 2.468 0.000 . . . . . . . 4 M HG . 51991 1 5 . 1 . 1 4 4 MET HG3 H 1 2.468 0.000 . . . . . . . 4 M HG . 51991 1 6 . 1 . 1 4 4 MET C C 13 176.612 0.009 . . . . . . . 4 M C . 51991 1 7 . 1 . 1 4 4 MET CA C 13 56.430 0.040 . . . . . . . 4 M CA . 51991 1 8 . 1 . 1 4 4 MET CB C 13 33.464 0.000 . . . . . . . 4 M CB . 51991 1 9 . 1 . 1 4 4 MET CG C 13 32.753 0.000 . . . . . . . 4 M CG . 51991 1 10 . 1 . 1 5 5 GLY H H 1 8.391 0.005 . . . . . . . 5 G H . 51991 1 11 . 1 . 1 5 5 GLY HA2 H 1 3.913 0.002 . . . . . . . 5 G HA . 51991 1 12 . 1 . 1 5 5 GLY HA3 H 1 3.913 0.002 . . . . . . . 5 G HA . 51991 1 13 . 1 . 1 5 5 GLY C C 13 174.952 0.082 . . . . . . . 5 G C . 51991 1 14 . 1 . 1 5 5 GLY CA C 13 46.058 0.078 . . . . . . . 5 G CA . 51991 1 15 . 1 . 1 5 5 GLY N N 15 110.218 0.061 . . . . . . . 5 G N . 51991 1 16 . 1 . 1 6 6 SER H H 1 7.589 0.006 . . . . . . . 6 S H . 51991 1 17 . 1 . 1 6 6 SER C C 13 174.183 0.000 . . . . . . . 6 S C . 51991 1 18 . 1 . 1 6 6 SER CA C 13 59.681 0.000 . . . . . . . 6 S CA . 51991 1 19 . 1 . 1 6 6 SER N N 15 116.631 0.065 . . . . . . . 6 S N . 51991 1 20 . 1 . 1 7 7 GLY HA2 H 1 3.958 0.001 . . . . . . . 7 G HA . 51991 1 21 . 1 . 1 7 7 GLY HA3 H 1 3.958 0.001 . . . . . . . 7 G HA . 51991 1 22 . 1 . 1 7 7 GLY C C 13 174.474 0.013 . . . . . . . 7 G C . 51991 1 23 . 1 . 1 7 7 GLY CA C 13 46.297 0.092 . . . . . . . 7 G CA . 51991 1 24 . 1 . 1 8 8 GLY H H 1 8.146 0.003 . . . . . . . 8 G H . 51991 1 25 . 1 . 1 8 8 GLY HA2 H 1 3.865 0.001 . . . . . . . 8 G HA . 51991 1 26 . 1 . 1 8 8 GLY HA3 H 1 3.865 0.001 . . . . . . . 8 G HA . 51991 1 27 . 1 . 1 8 8 GLY C C 13 173.707 0.004 . . . . . . . 8 G C . 51991 1 28 . 1 . 1 8 8 GLY CA C 13 45.952 0.075 . . . . . . . 8 G CA . 51991 1 29 . 1 . 1 8 8 GLY N N 15 108.364 0.044 . . . . . . . 8 G N . 51991 1 30 . 1 . 1 9 9 TYR H H 1 8.064 0.001 . . . . . . . 9 Y H . 51991 1 31 . 1 . 1 9 9 TYR HA H 1 4.604 0.003 . . . . . . . 9 Y HA . 51991 1 32 . 1 . 1 9 9 TYR HB2 H 1 3.095 0.000 . . . . . . . 9 Y HB2 . 51991 1 33 . 1 . 1 9 9 TYR HB3 H 1 2.899 0.002 . . . . . . . 9 Y HB3 . 51991 1 34 . 1 . 1 9 9 TYR C C 13 176.011 0.000 . . . . . . . 9 Y C . 51991 1 35 . 1 . 1 9 9 TYR CA C 13 58.536 0.001 . . . . . . . 9 Y CA . 51991 1 36 . 1 . 1 9 9 TYR CB C 13 39.916 0.030 . . . . . . . 9 Y CB . 51991 1 37 . 1 . 1 9 9 TYR N N 15 119.666 0.039 . . . . . . . 9 Y N . 51991 1 38 . 1 . 1 10 10 GLY H H 1 8.240 0.008 . . . . . . . 10 G H . 51991 1 39 . 1 . 1 10 10 GLY C C 13 171.873 0.000 . . . . . . . 10 G C . 51991 1 40 . 1 . 1 10 10 GLY CA C 13 45.433 0.000 . . . . . . . 10 G CA . 51991 1 41 . 1 . 1 10 10 GLY N N 15 110.620 0.038 . . . . . . . 10 G N . 51991 1 42 . 1 . 1 11 11 PRO HA H 1 4.425 0.002 . . . . . . . 11 P HA . 51991 1 43 . 1 . 1 11 11 PRO HB2 H 1 2.292 0.000 . . . . . . . 11 P HB2 . 51991 1 44 . 1 . 1 11 11 PRO HB3 H 1 1.971 0.011 . . . . . . . 11 P HB3 . 51991 1 45 . 1 . 1 11 11 PRO C C 13 177.339 0.002 . . . . . . . 11 P C . 51991 1 46 . 1 . 1 11 11 PRO CA C 13 64.264 0.002 . . . . . . . 11 P CA . 51991 1 47 . 1 . 1 11 11 PRO CB C 13 33.013 0.051 . . . . . . . 11 P CB . 51991 1 48 . 1 . 1 11 11 PRO CG C 13 27.966 0.000 . . . . . . . 11 P CG . 51991 1 49 . 1 . 1 11 11 PRO CD C 13 50.861 0.000 . . . . . . . 11 P CD . 51991 1 50 . 1 . 1 12 12 SER H H 1 8.392 0.003 . . . . . . . 12 S H . 51991 1 51 . 1 . 1 12 12 SER HA H 1 4.420 0.000 . . . . . . . 12 S HA . 51991 1 52 . 1 . 1 12 12 SER HB2 H 1 3.874 0.002 . . . . . . . 12 S HB . 51991 1 53 . 1 . 1 12 12 SER HB3 H 1 3.874 0.002 . . . . . . . 12 S HB . 51991 1 54 . 1 . 1 12 12 SER C C 13 174.516 0.036 . . . . . . . 12 S C . 51991 1 55 . 1 . 1 12 12 SER CA C 13 59.427 0.067 . . . . . . . 12 S CA . 51991 1 56 . 1 . 1 12 12 SER CB C 13 64.519 0.011 . . . . . . . 12 S CB . 51991 1 57 . 1 . 1 12 12 SER N N 15 115.479 0.032 . . . . . . . 12 S N . 51991 1 58 . 1 . 1 13 13 GLN H H 1 8.236 0.003 . . . . . . . 13 Q H . 51991 1 59 . 1 . 1 13 13 GLN HA H 1 4.289 0.006 . . . . . . . 13 Q HA . 51991 1 60 . 1 . 1 13 13 GLN HB2 H 1 1.930 0.006 . . . . . . . 13 Q HB . 51991 1 61 . 1 . 1 13 13 GLN HB3 H 1 1.930 0.006 . . . . . . . 13 Q HB . 51991 1 62 . 1 . 1 13 13 GLN HG2 H 1 2.181 0.002 . . . . . . . 13 Q HG . 51991 1 63 . 1 . 1 13 13 GLN HG3 H 1 2.181 0.002 . . . . . . . 13 Q HG . 51991 1 64 . 1 . 1 13 13 GLN C C 13 175.253 0.009 . . . . . . . 13 Q C . 51991 1 65 . 1 . 1 13 13 GLN CA C 13 56.626 0.064 . . . . . . . 13 Q CA . 51991 1 66 . 1 . 1 13 13 GLN CB C 13 30.368 0.020 . . . . . . . 13 Q CB . 51991 1 67 . 1 . 1 13 13 GLN CG C 13 34.471 0.000 . . . . . . . 13 Q CG . 51991 1 68 . 1 . 1 13 13 GLN CD C 13 177.445 0.000 . . . . . . . 13 Q CD . 51991 1 69 . 1 . 1 13 13 GLN N N 15 121.473 0.040 . . . . . . . 13 Q N . 51991 1 70 . 1 . 1 14 14 TYR H H 1 8.159 0.011 . . . . . . . 14 Y H . 51991 1 71 . 1 . 1 14 14 TYR HA H 1 4.569 0.012 . . . . . . . 14 Y HA . 51991 1 72 . 1 . 1 14 14 TYR HB2 H 1 2.942 0.000 . . . . . . . 14 Y HB . 51991 1 73 . 1 . 1 14 14 TYR HB3 H 1 2.942 0.000 . . . . . . . 14 Y HB . 51991 1 74 . 1 . 1 14 14 TYR C C 13 175.057 0.014 . . . . . . . 14 Y C . 51991 1 75 . 1 . 1 14 14 TYR CA C 13 58.723 0.046 . . . . . . . 14 Y CA . 51991 1 76 . 1 . 1 14 14 TYR CB C 13 39.731 0.006 . . . . . . . 14 Y CB . 51991 1 77 . 1 . 1 14 14 TYR N N 15 121.141 0.036 . . . . . . . 14 Y N . 51991 1 78 . 1 . 1 15 15 VAL H H 1 7.938 0.004 . . . . . . . 15 V H . 51991 1 79 . 1 . 1 15 15 VAL C C 13 173.752 0.000 . . . . . . . 15 V C . 51991 1 80 . 1 . 1 15 15 VAL CA C 13 60.632 0.000 . . . . . . . 15 V CA . 51991 1 81 . 1 . 1 15 15 VAL N N 15 124.734 0.050 . . . . . . . 15 V N . 51991 1 82 . 1 . 1 19 19 VAL HA H 1 3.937 0.002 . . . . . . . 19 V HA . 51991 1 83 . 1 . 1 19 19 VAL HB H 1 2.157 0.000 . . . . . . . 19 V HB . 51991 1 84 . 1 . 1 19 19 VAL HG11 H 1 0.964 0.000 . . . . . . . 19 V HG . 51991 1 85 . 1 . 1 19 19 VAL HG12 H 1 0.964 0.000 . . . . . . . 19 V HG . 51991 1 86 . 1 . 1 19 19 VAL HG13 H 1 0.964 0.000 . . . . . . . 19 V HG . 51991 1 87 . 1 . 1 19 19 VAL HG21 H 1 0.964 0.000 . . . . . . . 19 V HG . 51991 1 88 . 1 . 1 19 19 VAL HG22 H 1 0.964 0.000 . . . . . . . 19 V HG . 51991 1 89 . 1 . 1 19 19 VAL HG23 H 1 0.964 0.000 . . . . . . . 19 V HG . 51991 1 90 . 1 . 1 19 19 VAL C C 13 176.558 0.014 . . . . . . . 19 V C . 51991 1 91 . 1 . 1 19 19 VAL CA C 13 65.601 0.058 . . . . . . . 19 V CA . 51991 1 92 . 1 . 1 19 19 VAL CB C 13 32.644 0.000 . . . . . . . 19 V CB . 51991 1 93 . 1 . 1 19 19 VAL CG1 C 13 22.845 0.000 . . . . . . . 19 V CG# . 51991 1 94 . 1 . 1 19 19 VAL CG2 C 13 22.845 0.000 . . . . . . . 19 V CG# . 51991 1 95 . 1 . 1 20 20 ALA H H 1 8.084 0.005 . . . . . . . 20 A H . 51991 1 96 . 1 . 1 20 20 ALA HA H 1 4.143 0.011 . . . . . . . 20 A HA . 51991 1 97 . 1 . 1 20 20 ALA HB1 H 1 1.466 0.006 . . . . . . . 20 A HB . 51991 1 98 . 1 . 1 20 20 ALA HB2 H 1 1.466 0.006 . . . . . . . 20 A HB . 51991 1 99 . 1 . 1 20 20 ALA HB3 H 1 1.466 0.006 . . . . . . . 20 A HB . 51991 1 100 . 1 . 1 20 20 ALA C C 13 179.986 0.004 . . . . . . . 20 A C . 51991 1 101 . 1 . 1 20 20 ALA CA C 13 55.791 0.041 . . . . . . . 20 A CA . 51991 1 102 . 1 . 1 20 20 ALA CB C 13 19.256 0.049 . . . . . . . 20 A CB . 51991 1 103 . 1 . 1 20 20 ALA N N 15 123.229 0.038 . . . . . . . 20 A N . 51991 1 104 . 1 . 1 21 21 SER H H 1 8.278 0.004 . . . . . . . 21 S H . 51991 1 105 . 1 . 1 21 21 SER C C 13 170.556 0.000 . . . . . . . 21 S C . 51991 1 106 . 1 . 1 21 21 SER CA C 13 61.729 0.000 . . . . . . . 21 S CA . 51991 1 107 . 1 . 1 21 21 SER N N 15 114.247 0.090 . . . . . . . 21 S N . 51991 1 108 . 1 . 1 22 22 SER HA H 1 4.396 0.000 . . . . . . . 22 S HA . 51991 1 109 . 1 . 1 22 22 SER C C 13 176.070 0.000 . . . . . . . 22 S C . 51991 1 110 . 1 . 1 22 22 SER CA C 13 62.598 0.012 . . . . . . . 22 S CA . 51991 1 111 . 1 . 1 22 22 SER CB C 13 64.471 0.023 . . . . . . . 22 S CB . 51991 1 112 . 1 . 1 23 23 ALA H H 1 8.350 0.005 . . . . . . . 23 A H . 51991 1 113 . 1 . 1 23 23 ALA HA H 1 3.933 0.000 . . . . . . . 23 A HA . 51991 1 114 . 1 . 1 23 23 ALA HB1 H 1 1.424 0.002 . . . . . . . 23 A HB . 51991 1 115 . 1 . 1 23 23 ALA HB2 H 1 1.424 0.002 . . . . . . . 23 A HB . 51991 1 116 . 1 . 1 23 23 ALA HB3 H 1 1.424 0.002 . . . . . . . 23 A HB . 51991 1 117 . 1 . 1 23 23 ALA C C 13 178.150 0.011 . . . . . . . 23 A C . 51991 1 118 . 1 . 1 23 23 ALA CA C 13 55.683 0.057 . . . . . . . 23 A CA . 51991 1 119 . 1 . 1 23 23 ALA CB C 13 19.935 0.049 . . . . . . . 23 A CB . 51991 1 120 . 1 . 1 23 23 ALA N N 15 123.558 0.089 . . . . . . . 23 A N . 51991 1 121 . 1 . 1 24 24 ALA H H 1 7.986 0.003 . . . . . . . 24 A H . 51991 1 122 . 1 . 1 24 24 ALA HA H 1 4.035 0.010 . . . . . . . 24 A HA . 51991 1 123 . 1 . 1 24 24 ALA HB1 H 1 1.518 0.005 . . . . . . . 24 A HB . 51991 1 124 . 1 . 1 24 24 ALA HB2 H 1 1.518 0.005 . . . . . . . 24 A HB . 51991 1 125 . 1 . 1 24 24 ALA HB3 H 1 1.518 0.005 . . . . . . . 24 A HB . 51991 1 126 . 1 . 1 24 24 ALA C C 13 180.743 0.016 . . . . . . . 24 A C . 51991 1 127 . 1 . 1 24 24 ALA CA C 13 55.897 0.049 . . . . . . . 24 A CA . 51991 1 128 . 1 . 1 24 24 ALA CB C 13 19.154 0.011 . . . . . . . 24 A CB . 51991 1 129 . 1 . 1 24 24 ALA N N 15 119.754 0.051 . . . . . . . 24 A N . 51991 1 130 . 1 . 1 25 25 SER H H 1 8.249 0.002 . . . . . . . 25 S H . 51991 1 131 . 1 . 1 25 25 SER HA H 1 4.210 0.000 . . . . . . . 25 S HA . 51991 1 132 . 1 . 1 25 25 SER HB2 H 1 3.942 0.002 . . . . . . . 25 S HB . 51991 1 133 . 1 . 1 25 25 SER HB3 H 1 3.942 0.002 . . . . . . . 25 S HB . 51991 1 134 . 1 . 1 25 25 SER C C 13 177.113 0.000 . . . . . . . 25 S C . 51991 1 135 . 1 . 1 25 25 SER CA C 13 62.099 0.030 . . . . . . . 25 S CA . 51991 1 136 . 1 . 1 25 25 SER CB C 13 63.463 0.000 . . . . . . . 25 S CB . 51991 1 137 . 1 . 1 25 25 SER N N 15 114.938 0.018 . . . . . . . 25 S N . 51991 1 138 . 1 . 1 26 26 ALA H H 1 8.071 0.003 . . . . . . . 26 A H . 51991 1 139 . 1 . 1 26 26 ALA HA H 1 4.057 0.001 . . . . . . . 26 A HA . 51991 1 140 . 1 . 1 26 26 ALA HB1 H 1 1.391 0.006 . . . . . . . 26 A HB . 51991 1 141 . 1 . 1 26 26 ALA HB2 H 1 1.391 0.006 . . . . . . . 26 A HB . 51991 1 142 . 1 . 1 26 26 ALA HB3 H 1 1.391 0.006 . . . . . . . 26 A HB . 51991 1 143 . 1 . 1 26 26 ALA C C 13 178.305 0.007 . . . . . . . 26 A C . 51991 1 144 . 1 . 1 26 26 ALA CA C 13 55.799 0.034 . . . . . . . 26 A CA . 51991 1 145 . 1 . 1 26 26 ALA CB C 13 19.563 0.010 . . . . . . . 26 A CB . 51991 1 146 . 1 . 1 26 26 ALA N N 15 124.523 0.081 . . . . . . . 26 A N . 51991 1 147 . 1 . 1 27 27 ALA H H 1 8.188 0.003 . . . . . . . 27 A H . 51991 1 148 . 1 . 1 27 27 ALA HA H 1 3.938 0.004 . . . . . . . 27 A HA . 51991 1 149 . 1 . 1 27 27 ALA HB1 H 1 1.446 0.008 . . . . . . . 27 A HB . 51991 1 150 . 1 . 1 27 27 ALA HB2 H 1 1.446 0.008 . . . . . . . 27 A HB . 51991 1 151 . 1 . 1 27 27 ALA HB3 H 1 1.446 0.008 . . . . . . . 27 A HB . 51991 1 152 . 1 . 1 27 27 ALA C C 13 180.563 0.013 . . . . . . . 27 A C . 51991 1 153 . 1 . 1 27 27 ALA CA C 13 55.653 0.059 . . . . . . . 27 A CA . 51991 1 154 . 1 . 1 27 27 ALA CB C 13 19.057 0.009 . . . . . . . 27 A CB . 51991 1 155 . 1 . 1 27 27 ALA N N 15 117.088 0.032 . . . . . . . 27 A N . 51991 1 156 . 1 . 1 28 28 SER H H 1 7.957 0.003 . . . . . . . 28 S H . 51991 1 157 . 1 . 1 28 28 SER HA H 1 4.223 0.000 . . . . . . . 28 S HA . 51991 1 158 . 1 . 1 28 28 SER C C 13 177.218 0.012 . . . . . . . 28 S C . 51991 1 159 . 1 . 1 28 28 SER CA C 13 62.126 0.020 . . . . . . . 28 S CA . 51991 1 160 . 1 . 1 28 28 SER CB C 13 63.628 0.000 . . . . . . . 28 S CB . 51991 1 161 . 1 . 1 28 28 SER N N 15 113.787 0.029 . . . . . . . 28 S N . 51991 1 162 . 1 . 1 29 29 ALA H H 1 7.856 0.002 . . . . . . . 29 A H . 51991 1 163 . 1 . 1 29 29 ALA HA H 1 4.210 0.005 . . . . . . . 29 A HA . 51991 1 164 . 1 . 1 29 29 ALA HB1 H 1 1.477 0.011 . . . . . . . 29 A HB . 51991 1 165 . 1 . 1 29 29 ALA HB2 H 1 1.477 0.011 . . . . . . . 29 A HB . 51991 1 166 . 1 . 1 29 29 ALA HB3 H 1 1.477 0.011 . . . . . . . 29 A HB . 51991 1 167 . 1 . 1 29 29 ALA C C 13 180.337 0.002 . . . . . . . 29 A C . 51991 1 168 . 1 . 1 29 29 ALA CA C 13 55.265 0.038 . . . . . . . 29 A CA . 51991 1 169 . 1 . 1 29 29 ALA CB C 13 19.247 0.047 . . . . . . . 29 A CB . 51991 1 170 . 1 . 1 29 29 ALA N N 15 124.379 0.025 . . . . . . . 29 A N . 51991 1 171 . 1 . 1 30 30 LEU H H 1 7.851 0.008 . . . . . . . 30 L H . 51991 1 172 . 1 . 1 30 30 LEU HA H 1 4.155 0.004 . . . . . . . 30 L HA . 51991 1 173 . 1 . 1 30 30 LEU HB2 H 1 1.745 0.000 . . . . . . . 30 L HB . 51991 1 174 . 1 . 1 30 30 LEU HB3 H 1 1.745 0.000 . . . . . . . 30 L HB . 51991 1 175 . 1 . 1 30 30 LEU HG H 1 1.915 0.000 . . . . . . . 30 L HG . 51991 1 176 . 1 . 1 30 30 LEU C C 13 175.966 0.012 . . . . . . . 30 L C . 51991 1 177 . 1 . 1 30 30 LEU CA C 13 57.553 0.073 . . . . . . . 30 L CA . 51991 1 178 . 1 . 1 30 30 LEU CB C 13 41.883 0.060 . . . . . . . 30 L CB . 51991 1 179 . 1 . 1 30 30 LEU CG C 13 26.236 0.000 . . . . . . . 30 L CG . 51991 1 180 . 1 . 1 30 30 LEU CD1 C 13 22.444 0.000 . . . . . . . 30 L CD . 51991 1 181 . 1 . 1 30 30 LEU CD2 C 13 22.444 0.000 . . . . . . . 30 L CD . 51991 1 182 . 1 . 1 30 30 LEU N N 15 117.642 0.063 . . . . . . . 30 L N . 51991 1 183 . 1 . 1 31 31 SER H H 1 7.449 0.006 . . . . . . . 31 S H . 51991 1 184 . 1 . 1 31 31 SER C C 13 174.198 0.002 . . . . . . . 31 S C . 51991 1 185 . 1 . 1 31 31 SER CA C 13 59.854 0.016 . . . . . . . 31 S CA . 51991 1 186 . 1 . 1 31 31 SER CB C 13 64.944 0.000 . . . . . . . 31 S CB . 51991 1 187 . 1 . 1 31 31 SER N N 15 110.771 0.062 . . . . . . . 31 S N . 51991 1 188 . 1 . 1 32 32 SER H H 1 9.129 0.004 . . . . . . . 32 S H . 51991 1 189 . 1 . 1 32 32 SER C C 13 174.630 0.000 . . . . . . . 32 S C . 51991 1 190 . 1 . 1 32 32 SER CA C 13 58.412 0.000 . . . . . . . 32 S CA . 51991 1 191 . 1 . 1 32 32 SER N N 15 120.194 0.048 . . . . . . . 32 S N . 51991 1 192 . 1 . 1 33 33 PRO HA H 1 4.659 0.000 . . . . . . . 33 P HA . 51991 1 193 . 1 . 1 33 33 PRO CA C 13 63.617 0.052 . . . . . . . 33 P CA . 51991 1 194 . 1 . 1 34 34 THR H H 1 8.508 0.016 . . . . . . . 34 T H . 51991 1 195 . 1 . 1 34 34 THR HA H 1 4.057 0.000 . . . . . . . 34 T HA . 51991 1 196 . 1 . 1 34 34 THR HG21 H 1 1.258 0.000 . . . . . . . 34 T HG2 . 51991 1 197 . 1 . 1 34 34 THR HG22 H 1 1.258 0.000 . . . . . . . 34 T HG2 . 51991 1 198 . 1 . 1 34 34 THR HG23 H 1 1.258 0.000 . . . . . . . 34 T HG2 . 51991 1 199 . 1 . 1 34 34 THR C C 13 177.091 0.070 . . . . . . . 34 T C . 51991 1 200 . 1 . 1 34 34 THR CA C 13 66.226 0.099 . . . . . . . 34 T CA . 51991 1 201 . 1 . 1 34 34 THR CB C 13 69.203 0.072 . . . . . . . 34 T CB . 51991 1 202 . 1 . 1 34 34 THR N N 15 119.060 0.015 . . . . . . . 34 T N . 51991 1 203 . 1 . 1 35 35 THR H H 1 7.300 0.003 . . . . . . . 35 T H . 51991 1 204 . 1 . 1 35 35 THR HA H 1 4.334 0.000 . . . . . . . 35 T HA . 51991 1 205 . 1 . 1 35 35 THR HB H 1 4.388 0.000 . . . . . . . 35 T HB . 51991 1 206 . 1 . 1 35 35 THR HG21 H 1 1.667 0.000 . . . . . . . 35 T HG . 51991 1 207 . 1 . 1 35 35 THR HG22 H 1 1.667 0.000 . . . . . . . 35 T HG . 51991 1 208 . 1 . 1 35 35 THR HG23 H 1 1.667 0.000 . . . . . . . 35 T HG . 51991 1 209 . 1 . 1 35 35 THR C C 13 176.407 0.012 . . . . . . . 35 T C . 51991 1 210 . 1 . 1 35 35 THR CA C 13 66.226 0.042 . . . . . . . 35 T CA . 51991 1 211 . 1 . 1 35 35 THR CB C 13 68.672 0.000 . . . . . . . 35 T CB . 51991 1 212 . 1 . 1 35 35 THR N N 15 120.760 0.083 . . . . . . . 35 T N . 51991 1 213 . 1 . 1 36 36 HIS H H 1 7.920 0.005 . . . . . . . 36 H H . 51991 1 214 . 1 . 1 36 36 HIS HA H 1 4.194 0.004 . . . . . . . 36 H HA . 51991 1 215 . 1 . 1 36 36 HIS HB2 H 1 3.147 0.000 . . . . . . . 36 H HB . 51991 1 216 . 1 . 1 36 36 HIS HB3 H 1 3.147 0.000 . . . . . . . 36 H HB . 51991 1 217 . 1 . 1 36 36 HIS C C 13 177.367 0.017 . . . . . . . 36 H C . 51991 1 218 . 1 . 1 36 36 HIS CA C 13 58.883 0.045 . . . . . . . 36 H CA . 51991 1 219 . 1 . 1 36 36 HIS CB C 13 31.806 0.000 . . . . . . . 36 H CB . 51991 1 220 . 1 . 1 36 36 HIS N N 15 121.938 0.091 . . . . . . . 36 H N . 51991 1 221 . 1 . 1 37 37 ALA H H 1 7.705 0.003 . . . . . . . 37 A H . 51991 1 222 . 1 . 1 37 37 ALA HA H 1 4.203 0.005 . . . . . . . 37 A HA . 51991 1 223 . 1 . 1 37 37 ALA HB1 H 1 1.488 0.003 . . . . . . . 37 A HB . 51991 1 224 . 1 . 1 37 37 ALA HB2 H 1 1.488 0.003 . . . . . . . 37 A HB . 51991 1 225 . 1 . 1 37 37 ALA HB3 H 1 1.488 0.003 . . . . . . . 37 A HB . 51991 1 226 . 1 . 1 37 37 ALA C C 13 180.388 0.009 . . . . . . . 37 A C . 51991 1 227 . 1 . 1 37 37 ALA CA C 13 55.755 0.026 . . . . . . . 37 A CA . 51991 1 228 . 1 . 1 37 37 ALA CB C 13 18.641 0.026 . . . . . . . 37 A CB . 51991 1 229 . 1 . 1 37 37 ALA N N 15 119.849 0.061 . . . . . . . 37 A N . 51991 1 230 . 1 . 1 38 38 ARG H H 1 7.339 0.002 . . . . . . . 38 R H . 51991 1 231 . 1 . 1 38 38 ARG HA H 1 4.330 0.000 . . . . . . . 38 R HA . 51991 1 232 . 1 . 1 38 38 ARG HG2 H 1 1.386 0.000 . . . . . . . 38 R HG . 51991 1 233 . 1 . 1 38 38 ARG HG3 H 1 1.386 0.000 . . . . . . . 38 R HG . 51991 1 234 . 1 . 1 38 38 ARG HD2 H 1 3.206 0.000 . . . . . . . 38 R HD . 51991 1 235 . 1 . 1 38 38 ARG HD3 H 1 3.206 0.000 . . . . . . . 38 R HD . 51991 1 236 . 1 . 1 38 38 ARG C C 13 177.827 0.020 . . . . . . . 38 R C . 51991 1 237 . 1 . 1 38 38 ARG CA C 13 60.656 0.030 . . . . . . . 38 R CA . 51991 1 238 . 1 . 1 38 38 ARG CB C 13 31.791 0.000 . . . . . . . 38 R CB . 51991 1 239 . 1 . 1 38 38 ARG CG C 13 20.190 0.000 . . . . . . . 38 R CG . 51991 1 240 . 1 . 1 38 38 ARG N N 15 119.950 0.062 . . . . . . . 38 R N . 51991 1 241 . 1 . 1 38 38 ARG NE N 15 87.406 0.000 . . . . . . . 38 R NE . 51991 1 242 . 1 . 1 39 39 ILE H H 1 8.412 0.009 . . . . . . . 39 I H . 51991 1 243 . 1 . 1 39 39 ILE HA H 1 3.958 0.007 . . . . . . . 39 I HA . 51991 1 244 . 1 . 1 39 39 ILE HG21 H 1 0.936 0.000 . . . . . . . 39 I HG2 . 51991 1 245 . 1 . 1 39 39 ILE HG22 H 1 0.936 0.000 . . . . . . . 39 I HG2 . 51991 1 246 . 1 . 1 39 39 ILE HG23 H 1 0.936 0.000 . . . . . . . 39 I HG2 . 51991 1 247 . 1 . 1 39 39 ILE C C 13 177.846 0.006 . . . . . . . 39 I C . 51991 1 248 . 1 . 1 39 39 ILE CA C 13 66.948 0.068 . . . . . . . 39 I CA . 51991 1 249 . 1 . 1 39 39 ILE CG2 C 13 20.107 0.000 . . . . . . . 39 I CG2 . 51991 1 250 . 1 . 1 39 39 ILE N N 15 120.582 0.106 . . . . . . . 39 I N . 51991 1 251 . 1 . 1 40 40 SER H H 1 8.123 0.008 . . . . . . . 40 S H . 51991 1 252 . 1 . 1 40 40 SER HB2 H 1 3.973 0.000 . . . . . . . 40 S HB . 51991 1 253 . 1 . 1 40 40 SER HB3 H 1 3.973 0.000 . . . . . . . 40 S HB . 51991 1 254 . 1 . 1 40 40 SER C C 13 175.912 0.000 . . . . . . . 40 S C . 51991 1 255 . 1 . 1 40 40 SER CA C 13 63.054 0.014 . . . . . . . 40 S CA . 51991 1 256 . 1 . 1 40 40 SER CB C 13 63.507 0.062 . . . . . . . 40 S CB . 51991 1 257 . 1 . 1 40 40 SER N N 15 115.294 0.072 . . . . . . . 40 S N . 51991 1 258 . 1 . 1 41 41 SER H H 1 7.428 0.008 . . . . . . . 41 S H . 51991 1 259 . 1 . 1 41 41 SER HA H 1 4.288 0.000 . . . . . . . 41 S HA . 51991 1 260 . 1 . 1 41 41 SER HB2 H 1 3.978 0.007 . . . . . . . 41 S HB . 51991 1 261 . 1 . 1 41 41 SER HB3 H 1 3.978 0.007 . . . . . . . 41 S HB . 51991 1 262 . 1 . 1 41 41 SER C C 13 177.511 0.000 . . . . . . . 41 S C . 51991 1 263 . 1 . 1 41 41 SER CA C 13 62.155 0.052 . . . . . . . 41 S CA . 51991 1 264 . 1 . 1 41 41 SER CB C 13 63.196 0.000 . . . . . . . 41 S CB . 51991 1 265 . 1 . 1 41 41 SER N N 15 117.597 0.072 . . . . . . . 41 S N . 51991 1 266 . 1 . 1 42 42 HIS H H 1 8.665 0.003 . . . . . . . 42 H H . 51991 1 267 . 1 . 1 42 42 HIS C C 13 178.659 0.020 . . . . . . . 42 H C . 51991 1 268 . 1 . 1 42 42 HIS CA C 13 58.689 0.074 . . . . . . . 42 H CA . 51991 1 269 . 1 . 1 42 42 HIS CB C 13 31.617 0.002 . . . . . . . 42 H CB . 51991 1 270 . 1 . 1 42 42 HIS N N 15 122.669 0.025 . . . . . . . 42 H N . 51991 1 271 . 1 . 1 43 43 ALA H H 1 8.514 0.002 . . . . . . . 43 A H . 51991 1 272 . 1 . 1 43 43 ALA HA H 1 3.970 0.001 . . . . . . . 43 A HA . 51991 1 273 . 1 . 1 43 43 ALA HB1 H 1 1.574 0.007 . . . . . . . 43 A HB . 51991 1 274 . 1 . 1 43 43 ALA HB2 H 1 1.574 0.007 . . . . . . . 43 A HB . 51991 1 275 . 1 . 1 43 43 ALA HB3 H 1 1.574 0.007 . . . . . . . 43 A HB . 51991 1 276 . 1 . 1 43 43 ALA C C 13 178.230 0.008 . . . . . . . 43 A C . 51991 1 277 . 1 . 1 43 43 ALA CA C 13 56.581 0.074 . . . . . . . 43 A CA . 51991 1 278 . 1 . 1 43 43 ALA CB C 13 18.590 0.009 . . . . . . . 43 A CB . 51991 1 279 . 1 . 1 43 43 ALA N N 15 119.063 0.017 . . . . . . . 43 A N . 51991 1 280 . 1 . 1 44 44 SER H H 1 8.307 0.003 . . . . . . . 44 S H . 51991 1 281 . 1 . 1 44 44 SER HA H 1 4.318 0.000 . . . . . . . 44 S HA . 51991 1 282 . 1 . 1 44 44 SER HB2 H 1 3.881 0.000 . . . . . . . 44 S HB . 51991 1 283 . 1 . 1 44 44 SER HB3 H 1 3.881 0.000 . . . . . . . 44 S HB . 51991 1 284 . 1 . 1 44 44 SER C C 13 178.281 0.050 . . . . . . . 44 S C . 51991 1 285 . 1 . 1 44 44 SER CA C 13 62.175 0.030 . . . . . . . 44 S CA . 51991 1 286 . 1 . 1 44 44 SER CB C 13 63.560 0.000 . . . . . . . 44 S CB . 51991 1 287 . 1 . 1 44 44 SER N N 15 111.817 0.026 . . . . . . . 44 S N . 51991 1 288 . 1 . 1 45 45 THR H H 1 8.335 0.002 . . . . . . . 45 T H . 51991 1 289 . 1 . 1 45 45 THR HA H 1 4.228 0.000 . . . . . . . 45 T HA . 51991 1 290 . 1 . 1 45 45 THR C C 13 176.869 0.000 . . . . . . . 45 T C . 51991 1 291 . 1 . 1 45 45 THR CA C 13 67.685 0.098 . . . . . . . 45 T CA . 51991 1 292 . 1 . 1 45 45 THR CB C 13 69.179 0.000 . . . . . . . 45 T CB . 51991 1 293 . 1 . 1 45 45 THR N N 15 119.683 0.073 . . . . . . . 45 T N . 51991 1 294 . 1 . 1 46 46 LEU H H 1 8.396 0.003 . . . . . . . 46 L H . 51991 1 295 . 1 . 1 46 46 LEU HA H 1 3.890 0.003 . . . . . . . 46 L HA . 51991 1 296 . 1 . 1 46 46 LEU HB2 H 1 1.969 0.000 . . . . . . . 46 L HB . 51991 1 297 . 1 . 1 46 46 LEU HB3 H 1 1.969 0.000 . . . . . . . 46 L HB . 51991 1 298 . 1 . 1 46 46 LEU HG H 1 2.039 0.000 . . . . . . . 46 L HG . 51991 1 299 . 1 . 1 46 46 LEU C C 13 178.452 0.027 . . . . . . . 46 L C . 51991 1 300 . 1 . 1 46 46 LEU CA C 13 59.048 0.098 . . . . . . . 46 L CA . 51991 1 301 . 1 . 1 46 46 LEU CB C 13 42.755 0.094 . . . . . . . 46 L CB . 51991 1 302 . 1 . 1 46 46 LEU CG C 13 27.627 0.000 . . . . . . . 46 L CG . 51991 1 303 . 1 . 1 46 46 LEU CD1 C 13 20.197 0.000 . . . . . . . 46 L CD . 51991 1 304 . 1 . 1 46 46 LEU CD2 C 13 20.197 0.000 . . . . . . . 46 L CD . 51991 1 305 . 1 . 1 46 46 LEU N N 15 122.793 0.097 . . . . . . . 46 L N . 51991 1 306 . 1 . 1 47 47 LEU H H 1 8.300 0.009 . . . . . . . 47 L H . 51991 1 307 . 1 . 1 47 47 LEU HA H 1 4.113 0.000 . . . . . . . 47 L HA . 51991 1 308 . 1 . 1 47 47 LEU HB2 H 1 1.690 0.000 . . . . . . . 47 L HB . 51991 1 309 . 1 . 1 47 47 LEU HB3 H 1 1.690 0.000 . . . . . . . 47 L HB . 51991 1 310 . 1 . 1 47 47 LEU HG H 1 1.643 0.000 . . . . . . . 47 L HG . 51991 1 311 . 1 . 1 47 47 LEU C C 13 179.464 0.013 . . . . . . . 47 L C . 51991 1 312 . 1 . 1 47 47 LEU CA C 13 58.219 0.064 . . . . . . . 47 L CA . 51991 1 313 . 1 . 1 47 47 LEU CB C 13 43.040 0.076 . . . . . . . 47 L CB . 51991 1 314 . 1 . 1 47 47 LEU CG C 13 27.886 0.000 . . . . . . . 47 L CG . 51991 1 315 . 1 . 1 47 47 LEU CD1 C 13 19.074 0.000 . . . . . . . 47 L CD . 51991 1 316 . 1 . 1 47 47 LEU CD2 C 13 19.074 0.000 . . . . . . . 47 L CD . 51991 1 317 . 1 . 1 47 47 LEU N N 15 117.698 0.073 . . . . . . . 47 L N . 51991 1 318 . 1 . 1 48 48 SER H H 1 7.975 0.004 . . . . . . . 48 S H . 51991 1 319 . 1 . 1 48 48 SER HA H 1 4.331 0.000 . . . . . . . 48 S HA . 51991 1 320 . 1 . 1 48 48 SER HB2 H 1 4.030 0.006 . . . . . . . 48 S HB . 51991 1 321 . 1 . 1 48 48 SER HB3 H 1 4.030 0.006 . . . . . . . 48 S HB . 51991 1 322 . 1 . 1 48 48 SER C C 13 176.139 0.000 . . . . . . . 48 S C . 51991 1 323 . 1 . 1 48 48 SER CA C 13 61.737 0.023 . . . . . . . 48 S CA . 51991 1 324 . 1 . 1 48 48 SER CB C 13 64.144 0.031 . . . . . . . 48 S CB . 51991 1 325 . 1 . 1 48 48 SER N N 15 113.174 0.064 . . . . . . . 48 S N . 51991 1 326 . 1 . 1 49 49 SER H H 1 7.904 0.004 . . . . . . . 49 S H . 51991 1 327 . 1 . 1 49 49 SER HA H 1 4.594 0.000 . . . . . . . 49 S HA . 51991 1 328 . 1 . 1 49 49 SER HB2 H 1 3.907 0.012 . . . . . . . 49 S HB2 . 51991 1 329 . 1 . 1 49 49 SER HB3 H 1 3.803 0.021 . . . . . . . 49 S HB3 . 51991 1 330 . 1 . 1 49 49 SER C C 13 174.072 0.014 . . . . . . . 49 S C . 51991 1 331 . 1 . 1 49 49 SER CA C 13 60.536 0.031 . . . . . . . 49 S CA . 51991 1 332 . 1 . 1 49 49 SER CB C 13 65.356 0.083 . . . . . . . 49 S CB . 51991 1 333 . 1 . 1 49 49 SER N N 15 114.429 0.064 . . . . . . . 49 S N . 51991 1 334 . 1 . 1 50 50 GLY H H 1 7.670 0.006 . . . . . . . 50 G H . 51991 1 335 . 1 . 1 50 50 GLY C C 13 172.887 0.000 . . . . . . . 50 G C . 51991 1 336 . 1 . 1 50 50 GLY CA C 13 44.573 0.000 . . . . . . . 50 G CA . 51991 1 337 . 1 . 1 50 50 GLY N N 15 112.022 0.074 . . . . . . . 50 G N . 51991 1 338 . 1 . 1 52 52 THR HA H 1 4.546 0.003 . . . . . . . 52 T HA . 51991 1 339 . 1 . 1 52 52 THR HG21 H 1 1.694 0.000 . . . . . . . 52 T HG . 51991 1 340 . 1 . 1 52 52 THR HG22 H 1 1.694 0.000 . . . . . . . 52 T HG . 51991 1 341 . 1 . 1 52 52 THR HG23 H 1 1.694 0.000 . . . . . . . 52 T HG . 51991 1 342 . 1 . 1 52 52 THR C C 13 173.250 0.000 . . . . . . . 52 T C . 51991 1 343 . 1 . 1 52 52 THR CA C 13 61.064 0.106 . . . . . . . 52 T CA . 51991 1 344 . 1 . 1 52 52 THR CB C 13 69.125 0.000 . . . . . . . 52 T CB . 51991 1 345 . 1 . 1 53 53 ASN H H 1 7.463 0.006 . . . . . . . 53 N H . 51991 1 346 . 1 . 1 53 53 ASN HA H 1 4.808 0.000 . . . . . . . 53 N HA . 51991 1 347 . 1 . 1 53 53 ASN HB2 H 1 3.043 0.000 . . . . . . . 53 N HB2 . 51991 1 348 . 1 . 1 53 53 ASN HB3 H 1 2.731 0.000 . . . . . . . 53 N HB3 . 51991 1 349 . 1 . 1 53 53 ASN C C 13 174.709 0.012 . . . . . . . 53 N C . 51991 1 350 . 1 . 1 53 53 ASN CA C 13 53.267 0.009 . . . . . . . 53 N CA . 51991 1 351 . 1 . 1 53 53 ASN CB C 13 40.860 0.078 . . . . . . . 53 N CB . 51991 1 352 . 1 . 1 53 53 ASN CG C 13 180.610 0.027 . . . . . . . 53 N CG . 51991 1 353 . 1 . 1 53 53 ASN N N 15 120.660 0.026 . . . . . . . 53 N N . 51991 1 354 . 1 . 1 54 54 ALA H H 1 8.872 0.005 . . . . . . . 54 A H . 51991 1 355 . 1 . 1 54 54 ALA HA H 1 4.012 0.015 . . . . . . . 54 A HA . 51991 1 356 . 1 . 1 54 54 ALA HB1 H 1 1.414 0.002 . . . . . . . 54 A HB . 51991 1 357 . 1 . 1 54 54 ALA HB2 H 1 1.414 0.002 . . . . . . . 54 A HB . 51991 1 358 . 1 . 1 54 54 ALA HB3 H 1 1.414 0.002 . . . . . . . 54 A HB . 51991 1 359 . 1 . 1 54 54 ALA C C 13 179.419 0.037 . . . . . . . 54 A C . 51991 1 360 . 1 . 1 54 54 ALA CA C 13 55.718 0.018 . . . . . . . 54 A CA . 51991 1 361 . 1 . 1 54 54 ALA CB C 13 19.550 0.027 . . . . . . . 54 A CB . 51991 1 362 . 1 . 1 54 54 ALA N N 15 128.390 0.043 . . . . . . . 54 A N . 51991 1 363 . 1 . 1 55 55 ALA H H 1 8.212 0.004 . . . . . . . 55 A H . 51991 1 364 . 1 . 1 55 55 ALA HA H 1 4.067 0.008 . . . . . . . 55 A HA . 51991 1 365 . 1 . 1 55 55 ALA HB1 H 1 1.468 0.007 . . . . . . . 55 A HB . 51991 1 366 . 1 . 1 55 55 ALA HB2 H 1 1.468 0.007 . . . . . . . 55 A HB . 51991 1 367 . 1 . 1 55 55 ALA HB3 H 1 1.468 0.007 . . . . . . . 55 A HB . 51991 1 368 . 1 . 1 55 55 ALA C C 13 180.113 0.010 . . . . . . . 55 A C . 51991 1 369 . 1 . 1 55 55 ALA CA C 13 55.886 0.053 . . . . . . . 55 A CA . 51991 1 370 . 1 . 1 55 55 ALA CB C 13 18.636 0.025 . . . . . . . 55 A CB . 51991 1 371 . 1 . 1 55 55 ALA N N 15 121.056 0.076 . . . . . . . 55 A N . 51991 1 372 . 1 . 1 56 56 ALA H H 1 7.777 0.003 . . . . . . . 56 A H . 51991 1 373 . 1 . 1 56 56 ALA HA H 1 4.152 0.003 . . . . . . . 56 A HA . 51991 1 374 . 1 . 1 56 56 ALA HB1 H 1 1.476 0.004 . . . . . . . 56 A HB . 51991 1 375 . 1 . 1 56 56 ALA HB2 H 1 1.476 0.004 . . . . . . . 56 A HB . 51991 1 376 . 1 . 1 56 56 ALA HB3 H 1 1.476 0.004 . . . . . . . 56 A HB . 51991 1 377 . 1 . 1 56 56 ALA C C 13 179.933 0.001 . . . . . . . 56 A C . 51991 1 378 . 1 . 1 56 56 ALA CA C 13 55.360 0.044 . . . . . . . 56 A CA . 51991 1 379 . 1 . 1 56 56 ALA CB C 13 20.244 0.034 . . . . . . . 56 A CB . 51991 1 380 . 1 . 1 56 56 ALA N N 15 121.761 0.038 . . . . . . . 56 A N . 51991 1 381 . 1 . 1 57 57 LEU H H 1 8.314 0.003 . . . . . . . 57 L H . 51991 1 382 . 1 . 1 57 57 LEU HA H 1 3.944 0.005 . . . . . . . 57 L HA . 51991 1 383 . 1 . 1 57 57 LEU HB2 H 1 2.028 0.000 . . . . . . . 57 L HB . 51991 1 384 . 1 . 1 57 57 LEU HB3 H 1 2.028 0.000 . . . . . . . 57 L HB . 51991 1 385 . 1 . 1 57 57 LEU HG H 1 1.592 0.000 . . . . . . . 57 L HG . 51991 1 386 . 1 . 1 57 57 LEU C C 13 178.877 0.031 . . . . . . . 57 L C . 51991 1 387 . 1 . 1 57 57 LEU CA C 13 58.799 0.056 . . . . . . . 57 L CA . 51991 1 388 . 1 . 1 57 57 LEU CB C 13 41.581 0.016 . . . . . . . 57 L CB . 51991 1 389 . 1 . 1 57 57 LEU CD1 C 13 21.787 0.000 . . . . . . . 57 L CD . 51991 1 390 . 1 . 1 57 57 LEU CD2 C 13 21.787 0.000 . . . . . . . 57 L CD . 51991 1 391 . 1 . 1 57 57 LEU N N 15 118.651 0.024 . . . . . . . 57 L N . 51991 1 392 . 1 . 1 58 58 SER H H 1 8.551 0.005 . . . . . . . 58 S H . 51991 1 393 . 1 . 1 58 58 SER HA H 1 4.460 0.000 . . . . . . . 58 S HA . 51991 1 394 . 1 . 1 58 58 SER HB2 H 1 3.978 0.002 . . . . . . . 58 S HB . 51991 1 395 . 1 . 1 58 58 SER HB3 H 1 3.978 0.002 . . . . . . . 58 S HB . 51991 1 396 . 1 . 1 58 58 SER C C 13 176.358 0.000 . . . . . . . 58 S C . 51991 1 397 . 1 . 1 58 58 SER CA C 13 62.939 0.066 . . . . . . . 58 S CA . 51991 1 398 . 1 . 1 58 58 SER CB C 13 64.403 0.062 . . . . . . . 58 S CB . 51991 1 399 . 1 . 1 58 58 SER N N 15 113.404 0.034 . . . . . . . 58 S N . 51991 1 400 . 1 . 1 59 59 ASN H H 1 7.603 0.003 . . . . . . . 59 N H . 51991 1 401 . 1 . 1 59 59 ASN HA H 1 3.987 0.011 . . . . . . . 59 N HA . 51991 1 402 . 1 . 1 59 59 ASN HB2 H 1 2.949 0.043 . . . . . . . 59 N HB2 . 51991 1 403 . 1 . 1 59 59 ASN HB3 H 1 2.970 0.000 . . . . . . . 59 N HB3 . 51991 1 404 . 1 . 1 59 59 ASN C C 13 177.486 0.017 . . . . . . . 59 N C . 51991 1 405 . 1 . 1 59 59 ASN CA C 13 57.271 0.098 . . . . . . . 59 N CA . 51991 1 406 . 1 . 1 59 59 ASN CB C 13 39.456 0.073 . . . . . . . 59 N CB . 51991 1 407 . 1 . 1 59 59 ASN CG C 13 181.849 0.008 . . . . . . . 59 N CG . 51991 1 408 . 1 . 1 59 59 ASN N N 15 120.191 0.028 . . . . . . . 59 N N . 51991 1 409 . 1 . 1 60 60 VAL H H 1 8.206 0.004 . . . . . . . 60 V H . 51991 1 410 . 1 . 1 60 60 VAL HA H 1 3.840 0.010 . . . . . . . 60 V HA . 51991 1 411 . 1 . 1 60 60 VAL HB H 1 1.418 0.000 . . . . . . . 60 V HB . 51991 1 412 . 1 . 1 60 60 VAL HG11 H 1 0.931 0.000 . . . . . . . 60 V HG1# . 51991 1 413 . 1 . 1 60 60 VAL HG12 H 1 0.931 0.000 . . . . . . . 60 V HG1# . 51991 1 414 . 1 . 1 60 60 VAL HG13 H 1 0.931 0.000 . . . . . . . 60 V HG1# . 51991 1 415 . 1 . 1 60 60 VAL HG21 H 1 0.931 0.000 . . . . . . . 60 V HG2# . 51991 1 416 . 1 . 1 60 60 VAL HG22 H 1 0.931 0.000 . . . . . . . 60 V HG2# . 51991 1 417 . 1 . 1 60 60 VAL HG23 H 1 0.931 0.000 . . . . . . . 60 V HG2# . 51991 1 418 . 1 . 1 60 60 VAL C C 13 177.803 0.042 . . . . . . . 60 V C . 51991 1 419 . 1 . 1 60 60 VAL CA C 13 67.269 0.008 . . . . . . . 60 V CA . 51991 1 420 . 1 . 1 60 60 VAL CB C 13 32.024 0.000 . . . . . . . 60 V CB . 51991 1 421 . 1 . 1 60 60 VAL CG1 C 13 19.933 0.000 . . . . . . . 60 V CG1 . 51991 1 422 . 1 . 1 60 60 VAL CG2 C 13 19.933 0.000 . . . . . . . 60 V CG2 . 51991 1 423 . 1 . 1 60 60 VAL N N 15 119.351 0.080 . . . . . . . 60 V N . 51991 1 424 . 1 . 1 61 61 ILE H H 1 8.422 0.007 . . . . . . . 61 I H . 51991 1 425 . 1 . 1 61 61 ILE HA H 1 3.345 0.009 . . . . . . . 61 I HA . 51991 1 426 . 1 . 1 61 61 ILE HB H 1 1.712 0.000 . . . . . . . 61 I HB . 51991 1 427 . 1 . 1 61 61 ILE HG12 H 1 2.085 0.000 . . . . . . . 61 I HG1# . 51991 1 428 . 1 . 1 61 61 ILE HG13 H 1 2.085 0.000 . . . . . . . 61 I HG1# . 51991 1 429 . 1 . 1 61 61 ILE HG21 H 1 0.936 0.000 . . . . . . . 61 I HG2 . 51991 1 430 . 1 . 1 61 61 ILE HG22 H 1 0.936 0.000 . . . . . . . 61 I HG2 . 51991 1 431 . 1 . 1 61 61 ILE HG23 H 1 0.936 0.000 . . . . . . . 61 I HG2 . 51991 1 432 . 1 . 1 61 61 ILE C C 13 177.230 0.048 . . . . . . . 61 I C . 51991 1 433 . 1 . 1 61 61 ILE CA C 13 67.377 0.061 . . . . . . . 61 I CA . 51991 1 434 . 1 . 1 61 61 ILE CB C 13 41.602 0.012 . . . . . . . 61 I CB . 51991 1 435 . 1 . 1 61 61 ILE CG1 C 13 33.970 0.000 . . . . . . . 61 I CG1 . 51991 1 436 . 1 . 1 61 61 ILE CG2 C 13 25.651 0.000 . . . . . . . 61 I CG2 . 51991 1 437 . 1 . 1 61 61 ILE N N 15 120.278 0.075 . . . . . . . 61 I N . 51991 1 438 . 1 . 1 62 62 SER H H 1 8.510 0.010 . . . . . . . 62 S H . 51991 1 439 . 1 . 1 62 62 SER HA H 1 4.032 0.007 . . . . . . . 62 S HA . 51991 1 440 . 1 . 1 62 62 SER HB2 H 1 3.747 0.000 . . . . . . . 62 S HB . 51991 1 441 . 1 . 1 62 62 SER HB3 H 1 3.747 0.000 . . . . . . . 62 S HB . 51991 1 442 . 1 . 1 62 62 SER C C 13 177.732 0.000 . . . . . . . 62 S C . 51991 1 443 . 1 . 1 62 62 SER CA C 13 62.822 0.006 . . . . . . . 62 S CA . 51991 1 444 . 1 . 1 62 62 SER CB C 13 63.510 0.062 . . . . . . . 62 S CB . 51991 1 445 . 1 . 1 62 62 SER N N 15 113.368 0.037 . . . . . . . 62 S N . 51991 1 446 . 1 . 1 63 63 ASN H H 1 8.572 0.002 . . . . . . . 63 N H . 51991 1 447 . 1 . 1 63 63 ASN HA H 1 4.538 0.000 . . . . . . . 63 N HA . 51991 1 448 . 1 . 1 63 63 ASN HB2 H 1 2.798 0.007 . . . . . . . 63 N HB2 . 51991 1 449 . 1 . 1 63 63 ASN HB3 H 1 3.040 0.000 . . . . . . . 63 N HB3 . 51991 1 450 . 1 . 1 63 63 ASN C C 13 177.045 0.001 . . . . . . . 63 N C . 51991 1 451 . 1 . 1 63 63 ASN CA C 13 57.089 0.045 . . . . . . . 63 N CA . 51991 1 452 . 1 . 1 63 63 ASN CB C 13 39.486 0.064 . . . . . . . 63 N CB . 51991 1 453 . 1 . 1 63 63 ASN CG C 13 181.668 0.002 . . . . . . . 63 N CG . 51991 1 454 . 1 . 1 63 63 ASN N N 15 120.314 0.072 . . . . . . . 63 N N . 51991 1 455 . 1 . 1 64 64 ALA H H 1 8.706 0.004 . . . . . . . 64 A H . 51991 1 456 . 1 . 1 64 64 ALA HA H 1 4.372 0.000 . . . . . . . 64 A HA . 51991 1 457 . 1 . 1 64 64 ALA HB1 H 1 1.305 0.004 . . . . . . . 64 A HB . 51991 1 458 . 1 . 1 64 64 ALA HB2 H 1 1.305 0.004 . . . . . . . 64 A HB . 51991 1 459 . 1 . 1 64 64 ALA HB3 H 1 1.305 0.004 . . . . . . . 64 A HB . 51991 1 460 . 1 . 1 64 64 ALA C C 13 179.212 0.018 . . . . . . . 64 A C . 51991 1 461 . 1 . 1 64 64 ALA CA C 13 56.708 0.058 . . . . . . . 64 A CA . 51991 1 462 . 1 . 1 64 64 ALA CB C 13 19.510 0.003 . . . . . . . 64 A CB . 51991 1 463 . 1 . 1 64 64 ALA N N 15 122.061 0.079 . . . . . . . 64 A N . 51991 1 464 . 1 . 1 65 65 VAL H H 1 8.520 0.008 . . . . . . . 65 V H . 51991 1 465 . 1 . 1 65 65 VAL HA H 1 3.285 0.001 . . . . . . . 65 V HA . 51991 1 466 . 1 . 1 65 65 VAL HB H 1 1.455 0.000 . . . . . . . 65 V HB . 51991 1 467 . 1 . 1 65 65 VAL HG11 H 1 0.651 0.000 . . . . . . . 65 V HG . 51991 1 468 . 1 . 1 65 65 VAL HG12 H 1 0.651 0.000 . . . . . . . 65 V HG . 51991 1 469 . 1 . 1 65 65 VAL HG13 H 1 0.651 0.000 . . . . . . . 65 V HG . 51991 1 470 . 1 . 1 65 65 VAL HG21 H 1 0.651 0.000 . . . . . . . 65 V HG . 51991 1 471 . 1 . 1 65 65 VAL HG22 H 1 0.651 0.000 . . . . . . . 65 V HG . 51991 1 472 . 1 . 1 65 65 VAL HG23 H 1 0.651 0.000 . . . . . . . 65 V HG . 51991 1 473 . 1 . 1 65 65 VAL C C 13 178.295 0.038 . . . . . . . 65 V C . 51991 1 474 . 1 . 1 65 65 VAL CA C 13 67.891 0.040 . . . . . . . 65 V CA . 51991 1 475 . 1 . 1 65 65 VAL N N 15 116.536 0.050 . . . . . . . 65 V N . 51991 1 476 . 1 . 1 66 66 SER H H 1 8.296 0.011 . . . . . . . 66 S H . 51991 1 477 . 1 . 1 66 66 SER HA H 1 4.404 0.000 . . . . . . . 66 S HA . 51991 1 478 . 1 . 1 66 66 SER HB2 H 1 4.080 0.000 . . . . . . . 66 S HB . 51991 1 479 . 1 . 1 66 66 SER HB3 H 1 4.080 0.000 . . . . . . . 66 S HB . 51991 1 480 . 1 . 1 66 66 SER C C 13 177.687 0.000 . . . . . . . 66 S C . 51991 1 481 . 1 . 1 66 66 SER CA C 13 62.760 0.058 . . . . . . . 66 S CA . 51991 1 482 . 1 . 1 66 66 SER CB C 13 63.580 0.066 . . . . . . . 66 S CB . 51991 1 483 . 1 . 1 66 66 SER N N 15 115.376 0.044 . . . . . . . 66 S N . 51991 1 484 . 1 . 1 67 67 GLN H H 1 8.480 0.008 . . . . . . . 67 Q H . 51991 1 485 . 1 . 1 67 67 GLN HA H 1 4.157 0.006 . . . . . . . 67 Q HA . 51991 1 486 . 1 . 1 67 67 GLN HG2 H 1 2.683 0.000 . . . . . . . 67 Q HG2 . 51991 1 487 . 1 . 1 67 67 GLN HG3 H 1 2.603 0.000 . . . . . . . 67 Q HG3 . 51991 1 488 . 1 . 1 67 67 GLN C C 13 179.841 0.018 . . . . . . . 67 Q C . 51991 1 489 . 1 . 1 67 67 GLN CA C 13 59.709 0.036 . . . . . . . 67 Q CA . 51991 1 490 . 1 . 1 67 67 GLN CB C 13 29.945 0.000 . . . . . . . 67 Q CB . 51991 1 491 . 1 . 1 67 67 GLN CG C 13 35.579 0.000 . . . . . . . 67 Q CG . 51991 1 492 . 1 . 1 67 67 GLN CD C 13 177.706 0.014 . . . . . . . 67 Q CD . 51991 1 493 . 1 . 1 67 67 GLN N N 15 119.700 0.074 . . . . . . . 67 Q N . 51991 1 494 . 1 . 1 68 68 VAL H H 1 8.621 0.004 . . . . . . . 68 V H . 51991 1 495 . 1 . 1 68 68 VAL HA H 1 3.500 0.004 . . . . . . . 68 V HA . 51991 1 496 . 1 . 1 68 68 VAL HB H 1 2.326 0.000 . . . . . . . 68 V HB . 51991 1 497 . 1 . 1 68 68 VAL HG11 H 1 1.286 0.000 . . . . . . . 68 V HG1# . 51991 1 498 . 1 . 1 68 68 VAL HG12 H 1 1.286 0.000 . . . . . . . 68 V HG1# . 51991 1 499 . 1 . 1 68 68 VAL HG13 H 1 1.286 0.000 . . . . . . . 68 V HG1# . 51991 1 500 . 1 . 1 68 68 VAL HG21 H 1 1.286 0.000 . . . . . . . 68 V HG2# . 51991 1 501 . 1 . 1 68 68 VAL HG22 H 1 1.286 0.000 . . . . . . . 68 V HG2# . 51991 1 502 . 1 . 1 68 68 VAL HG23 H 1 1.286 0.000 . . . . . . . 68 V HG2# . 51991 1 503 . 1 . 1 68 68 VAL C C 13 178.980 0.009 . . . . . . . 68 V C . 51991 1 504 . 1 . 1 68 68 VAL CA C 13 68.010 0.050 . . . . . . . 68 V CA . 51991 1 505 . 1 . 1 68 68 VAL CB C 13 33.037 0.000 . . . . . . . 68 V CB . 51991 1 506 . 1 . 1 68 68 VAL CG1 C 13 25.082 0.000 . . . . . . . 68 V CG1 . 51991 1 507 . 1 . 1 68 68 VAL CG2 C 13 25.082 0.000 . . . . . . . 68 V CG2 . 51991 1 508 . 1 . 1 68 68 VAL N N 15 121.938 0.049 . . . . . . . 68 V N . 51991 1 509 . 1 . 1 69 69 SER H H 1 8.336 0.006 . . . . . . . 69 S H . 51991 1 510 . 1 . 1 69 69 SER HA H 1 3.995 0.000 . . . . . . . 69 S HA . 51991 1 511 . 1 . 1 69 69 SER HB2 H 1 3.951 0.000 . . . . . . . 69 S HB . 51991 1 512 . 1 . 1 69 69 SER HB3 H 1 3.951 0.000 . . . . . . . 69 S HB . 51991 1 513 . 1 . 1 69 69 SER C C 13 176.837 0.001 . . . . . . . 69 S C . 51991 1 514 . 1 . 1 69 69 SER CA C 13 62.605 0.042 . . . . . . . 69 S CA . 51991 1 515 . 1 . 1 69 69 SER CB C 13 63.648 0.024 . . . . . . . 69 S CB . 51991 1 516 . 1 . 1 69 69 SER N N 15 114.830 0.099 . . . . . . . 69 S N . 51991 1 517 . 1 . 1 70 70 ALA H H 1 7.771 0.005 . . . . . . . 70 A H . 51991 1 518 . 1 . 1 70 70 ALA HA H 1 4.109 0.006 . . . . . . . 70 A HA . 51991 1 519 . 1 . 1 70 70 ALA HB1 H 1 1.484 0.001 . . . . . . . 70 A HB . 51991 1 520 . 1 . 1 70 70 ALA HB2 H 1 1.484 0.001 . . . . . . . 70 A HB . 51991 1 521 . 1 . 1 70 70 ALA HB3 H 1 1.484 0.001 . . . . . . . 70 A HB . 51991 1 522 . 1 . 1 70 70 ALA C C 13 179.289 0.012 . . . . . . . 70 A C . 51991 1 523 . 1 . 1 70 70 ALA CA C 13 55.192 0.044 . . . . . . . 70 A CA . 51991 1 524 . 1 . 1 70 70 ALA CB C 13 19.237 0.035 . . . . . . . 70 A CB . 51991 1 525 . 1 . 1 70 70 ALA N N 15 120.462 0.050 . . . . . . . 70 A N . 51991 1 526 . 1 . 1 71 71 SER H H 1 7.540 0.004 . . . . . . . 71 S H . 51991 1 527 . 1 . 1 71 71 SER HA H 1 4.384 0.000 . . . . . . . 71 S HA . 51991 1 528 . 1 . 1 71 71 SER HB2 H 1 3.990 0.009 . . . . . . . 71 S HB . 51991 1 529 . 1 . 1 71 71 SER HB3 H 1 3.990 0.009 . . . . . . . 71 S HB . 51991 1 530 . 1 . 1 71 71 SER C C 13 173.703 0.031 . . . . . . . 71 S C . 51991 1 531 . 1 . 1 71 71 SER CA C 13 60.511 0.040 . . . . . . . 71 S CA . 51991 1 532 . 1 . 1 71 71 SER CB C 13 65.060 0.017 . . . . . . . 71 S CB . 51991 1 533 . 1 . 1 71 71 SER N N 15 110.461 0.033 . . . . . . . 71 S N . 51991 1 534 . 1 . 1 72 72 ASN H H 1 7.516 0.004 . . . . . . . 72 N H . 51991 1 535 . 1 . 1 72 72 ASN C C 13 172.048 0.000 . . . . . . . 72 N C . 51991 1 536 . 1 . 1 72 72 ASN CA C 13 52.156 0.000 . . . . . . . 72 N CA . 51991 1 537 . 1 . 1 72 72 ASN N N 15 118.865 0.042 . . . . . . . 72 N N . 51991 1 538 . 1 . 1 73 73 PRO HA H 1 4.085 0.006 . . . . . . . 73 P HA . 51991 1 539 . 1 . 1 73 73 PRO HG2 H 1 1.973 0.000 . . . . . . . 73 P HG . 51991 1 540 . 1 . 1 73 73 PRO HG3 H 1 1.973 0.000 . . . . . . . 73 P HG . 51991 1 541 . 1 . 1 73 73 PRO C C 13 176.550 0.005 . . . . . . . 73 P C . 51991 1 542 . 1 . 1 73 73 PRO CA C 13 63.990 0.037 . . . . . . . 73 P CA . 51991 1 543 . 1 . 1 73 73 PRO CB C 13 33.326 0.023 . . . . . . . 73 P CB . 51991 1 544 . 1 . 1 73 73 PRO CG C 13 22.056 0.000 . . . . . . . 73 P CG . 51991 1 545 . 1 . 1 74 74 GLY H H 1 7.779 0.005 . . . . . . . 74 G H . 51991 1 546 . 1 . 1 74 74 GLY HA2 H 1 3.689 0.014 . . . . . . . 74 G HA . 51991 1 547 . 1 . 1 74 74 GLY HA3 H 1 3.689 0.014 . . . . . . . 74 G HA . 51991 1 548 . 1 . 1 74 74 GLY C C 13 172.498 0.019 . . . . . . . 74 G C . 51991 1 549 . 1 . 1 74 74 GLY CA C 13 45.169 0.069 . . . . . . . 74 G CA . 51991 1 550 . 1 . 1 74 74 GLY N N 15 116.055 0.059 . . . . . . . 74 G N . 51991 1 551 . 1 . 1 75 75 SER H H 1 8.221 0.006 . . . . . . . 75 S H . 51991 1 552 . 1 . 1 75 75 SER N N 15 120.567 0.046 . . . . . . . 75 S N . 51991 1 553 . 1 . 1 77 77 SER HA H 1 4.493 0.000 . . . . . . . 77 S HA . 51991 1 554 . 1 . 1 77 77 SER HB2 H 1 3.942 0.000 . . . . . . . 77 S HB . 51991 1 555 . 1 . 1 77 77 SER HB3 H 1 3.942 0.000 . . . . . . . 77 S HB . 51991 1 556 . 1 . 1 77 77 SER C C 13 176.519 0.027 . . . . . . . 77 S C . 51991 1 557 . 1 . 1 77 77 SER CA C 13 64.230 0.072 . . . . . . . 77 S CA . 51991 1 558 . 1 . 1 77 77 SER CB C 13 64.198 0.000 . . . . . . . 77 S CB . 51991 1 559 . 1 . 1 78 78 CYS H H 1 8.022 0.013 . . . . . . . 78 C H . 51991 1 560 . 1 . 1 78 78 CYS HA H 1 4.696 0.000 . . . . . . . 78 C HA . 51991 1 561 . 1 . 1 78 78 CYS HB2 H 1 3.080 0.000 . . . . . . . 78 C HB . 51991 1 562 . 1 . 1 78 78 CYS HB3 H 1 3.080 0.000 . . . . . . . 78 C C . 51991 1 563 . 1 . 1 78 78 CYS CA C 13 60.740 0.063 . . . . . . . 78 C CA . 51991 1 564 . 1 . 1 78 78 CYS CB C 13 44.147 0.000 . . . . . . . 78 C CB . 51991 1 565 . 1 . 1 78 78 CYS N N 15 121.793 0.090 . . . . . . . 78 C N . 51991 1 566 . 1 . 1 79 79 ASP H H 1 7.699 0.006 . . . . . . . 79 D H . 51991 1 567 . 1 . 1 79 79 ASP HA H 1 3.872 0.005 . . . . . . . 79 D HA . 51991 1 568 . 1 . 1 79 79 ASP HB2 H 1 2.849 0.004 . . . . . . . 79 D HB2 . 51991 1 569 . 1 . 1 79 79 ASP HB3 H 1 2.634 0.000 . . . . . . . 79 D HB3 . 51991 1 570 . 1 . 1 79 79 ASP C C 13 179.244 0.025 . . . . . . . 79 D C . 51991 1 571 . 1 . 1 79 79 ASP CA C 13 58.782 0.014 . . . . . . . 79 D CA . 51991 1 572 . 1 . 1 79 79 ASP CB C 13 40.977 0.030 . . . . . . . 79 D CB . 51991 1 573 . 1 . 1 79 79 ASP CG C 13 179.579 0.000 . . . . . . . 79 D CG . 51991 1 574 . 1 . 1 79 79 ASP N N 15 119.568 0.062 . . . . . . . 79 D N . 51991 1 575 . 1 . 1 80 80 VAL H H 1 7.924 0.007 . . . . . . . 80 V H . 51991 1 576 . 1 . 1 80 80 VAL HA H 1 3.570 0.000 . . . . . . . 80 V HA . 51991 1 577 . 1 . 1 80 80 VAL HB H 1 2.197 0.000 . . . . . . . 80 V HB . 51991 1 578 . 1 . 1 80 80 VAL C C 13 177.053 0.003 . . . . . . . 80 V C . 51991 1 579 . 1 . 1 80 80 VAL CA C 13 66.613 0.058 . . . . . . . 80 V CA . 51991 1 580 . 1 . 1 80 80 VAL CB C 13 32.798 0.000 . . . . . . . 80 V CB . 51991 1 581 . 1 . 1 80 80 VAL N N 15 119.479 0.072 . . . . . . . 80 V N . 51991 1 582 . 1 . 1 81 81 LEU H H 1 7.762 0.009 . . . . . . . 81 L H . 51991 1 583 . 1 . 1 81 81 LEU HA H 1 4.003 0.000 . . . . . . . 81 L HA . 51991 1 584 . 1 . 1 81 81 LEU HB2 H 1 1.694 0.000 . . . . . . . 81 L HB . 51991 1 585 . 1 . 1 81 81 LEU HB3 H 1 1.694 0.000 . . . . . . . 81 L HB . 51991 1 586 . 1 . 1 81 81 LEU HG H 1 1.741 0.000 . . . . . . . 81 L HG . 51991 1 587 . 1 . 1 81 81 LEU HD11 H 1 0.874 0.000 . . . . . . . 81 L HD . 51991 1 588 . 1 . 1 81 81 LEU HD12 H 1 0.874 0.000 . . . . . . . 81 L HD . 51991 1 589 . 1 . 1 81 81 LEU HD13 H 1 0.874 0.000 . . . . . . . 81 L HD . 51991 1 590 . 1 . 1 81 81 LEU HD21 H 1 0.874 0.000 . . . . . . . 81 L HD . 51991 1 591 . 1 . 1 81 81 LEU HD22 H 1 0.874 0.000 . . . . . . . 81 L HD . 51991 1 592 . 1 . 1 81 81 LEU HD23 H 1 0.874 0.000 . . . . . . . 81 L HD . 51991 1 593 . 1 . 1 81 81 LEU C C 13 178.147 0.004 . . . . . . . 81 L C . 51991 1 594 . 1 . 1 81 81 LEU CA C 13 58.809 0.052 . . . . . . . 81 L CA . 51991 1 595 . 1 . 1 81 81 LEU CB C 13 42.878 0.000 . . . . . . . 81 L CB . 51991 1 596 . 1 . 1 81 81 LEU N N 15 119.162 0.054 . . . . . . . 81 L N . 51991 1 597 . 1 . 1 82 82 VAL H H 1 8.535 0.009 . . . . . . . 82 V H . 51991 1 598 . 1 . 1 82 82 VAL HA H 1 3.318 0.000 . . . . . . . 82 V HA . 51991 1 599 . 1 . 1 82 82 VAL C C 13 177.392 0.002 . . . . . . . 82 V C . 51991 1 600 . 1 . 1 82 82 VAL CA C 13 68.480 0.074 . . . . . . . 82 V CA . 51991 1 601 . 1 . 1 82 82 VAL N N 15 117.549 0.081 . . . . . . . 82 V N . 51991 1 602 . 1 . 1 83 83 GLN H H 1 7.905 0.003 . . . . . . . 83 Q H . 51991 1 603 . 1 . 1 83 83 GLN HA H 1 4.047 0.000 . . . . . . . 83 Q HA . 51991 1 604 . 1 . 1 83 83 GLN HG2 H 1 2.237 0.000 . . . . . . . 83 Q HG . 51991 1 605 . 1 . 1 83 83 GLN HG3 H 1 2.237 0.000 . . . . . . . 83 Q HG . 51991 1 606 . 1 . 1 83 83 GLN C C 13 177.995 0.007 . . . . . . . 83 Q C . 51991 1 607 . 1 . 1 83 83 GLN CA C 13 61.271 0.062 . . . . . . . 83 Q CA . 51991 1 608 . 1 . 1 83 83 GLN CB C 13 28.321 0.000 . . . . . . . 83 Q CB . 51991 1 609 . 1 . 1 83 83 GLN CG C 13 34.414 0.000 . . . . . . . 83 Q CG . 51991 1 610 . 1 . 1 83 83 GLN CD C 13 177.383 0.000 . . . . . . . 83 Q CD . 51991 1 611 . 1 . 1 83 83 GLN N N 15 117.061 0.036 . . . . . . . 83 Q N . 51991 1 612 . 1 . 1 84 84 ALA H H 1 8.599 0.007 . . . . . . . 84 A H . 51991 1 613 . 1 . 1 84 84 ALA HA H 1 3.784 0.007 . . . . . . . 84 A HA . 51991 1 614 . 1 . 1 84 84 ALA HB1 H 1 1.348 0.001 . . . . . . . 84 A HB . 51991 1 615 . 1 . 1 84 84 ALA HB2 H 1 1.348 0.001 . . . . . . . 84 A HB . 51991 1 616 . 1 . 1 84 84 ALA HB3 H 1 1.348 0.001 . . . . . . . 84 A HB . 51991 1 617 . 1 . 1 84 84 ALA C C 13 179.306 0.035 . . . . . . . 84 A C . 51991 1 618 . 1 . 1 84 84 ALA CA C 13 56.712 0.037 . . . . . . . 84 A CA . 51991 1 619 . 1 . 1 84 84 ALA CB C 13 19.480 0.002 . . . . . . . 84 A CB . 51991 1 620 . 1 . 1 84 84 ALA N N 15 120.289 0.089 . . . . . . . 84 A N . 51991 1 621 . 1 . 1 85 85 LEU H H 1 8.458 0.007 . . . . . . . 85 L H . 51991 1 622 . 1 . 1 85 85 LEU HA H 1 3.962 0.000 . . . . . . . 85 L HA . 51991 1 623 . 1 . 1 85 85 LEU C C 13 179.838 0.003 . . . . . . . 85 L C . 51991 1 624 . 1 . 1 85 85 LEU CA C 13 58.801 0.087 . . . . . . . 85 L CA . 51991 1 625 . 1 . 1 85 85 LEU CB C 13 41.573 0.000 . . . . . . . 85 L CB . 51991 1 626 . 1 . 1 85 85 LEU CD1 C 13 20.063 0.000 . . . . . . . 85 L CD . 51991 1 627 . 1 . 1 85 85 LEU CD2 C 13 20.063 0.000 . . . . . . . 85 L CD . 51991 1 628 . 1 . 1 85 85 LEU N N 15 114.492 0.083 . . . . . . . 85 L N . 51991 1 629 . 1 . 1 86 86 LEU H H 1 8.397 0.004 . . . . . . . 86 L H . 51991 1 630 . 1 . 1 86 86 LEU HA H 1 4.099 0.000 . . . . . . . 86 L HA . 51991 1 631 . 1 . 1 86 86 LEU HD11 H 1 0.774 0.000 . . . . . . . 86 L HD . 51991 1 632 . 1 . 1 86 86 LEU HD12 H 1 0.774 0.000 . . . . . . . 86 L HD . 51991 1 633 . 1 . 1 86 86 LEU HD13 H 1 0.774 0.000 . . . . . . . 86 L HD . 51991 1 634 . 1 . 1 86 86 LEU HD21 H 1 0.774 0.000 . . . . . . . 86 L HD . 51991 1 635 . 1 . 1 86 86 LEU HD22 H 1 0.774 0.000 . . . . . . . 86 L HD . 51991 1 636 . 1 . 1 86 86 LEU HD23 H 1 0.774 0.000 . . . . . . . 86 L HD . 51991 1 637 . 1 . 1 86 86 LEU C C 13 180.996 0.034 . . . . . . . 86 L C . 51991 1 638 . 1 . 1 86 86 LEU CA C 13 58.826 0.016 . . . . . . . 86 L CA . 51991 1 639 . 1 . 1 86 86 LEU CB C 13 42.774 0.000 . . . . . . . 86 L CB . 51991 1 640 . 1 . 1 86 86 LEU N N 15 119.662 0.063 . . . . . . . 86 L N . 51991 1 641 . 1 . 1 87 87 GLU H H 1 8.765 0.007 . . . . . . . 87 E H . 51991 1 642 . 1 . 1 87 87 GLU HA H 1 3.871 0.000 . . . . . . . 87 E HA . 51991 1 643 . 1 . 1 87 87 GLU HG2 H 1 2.468 0.003 . . . . . . . 87 E HG . 51991 1 644 . 1 . 1 87 87 GLU HG3 H 1 2.468 0.003 . . . . . . . 87 E HG . 51991 1 645 . 1 . 1 87 87 GLU C C 13 178.825 0.027 . . . . . . . 87 E C . 51991 1 646 . 1 . 1 87 87 GLU CA C 13 61.699 0.052 . . . . . . . 87 E CA . 51991 1 647 . 1 . 1 87 87 GLU CB C 13 27.870 0.000 . . . . . . . 87 E CB . 51991 1 648 . 1 . 1 87 87 GLU CG C 13 37.792 0.000 . . . . . . . 87 E CG . 51991 1 649 . 1 . 1 87 87 GLU CD C 13 177.043 0.000 . . . . . . . 87 E CD . 51991 1 650 . 1 . 1 87 87 GLU N N 15 123.198 0.042 . . . . . . . 87 E N . 51991 1 651 . 1 . 1 88 88 ILE H H 1 7.812 0.009 . . . . . . . 88 I H . 51991 1 652 . 1 . 1 88 88 ILE HA H 1 3.549 0.014 . . . . . . . 88 I HA . 51991 1 653 . 1 . 1 88 88 ILE C C 13 177.875 0.018 . . . . . . . 88 I C . 51991 1 654 . 1 . 1 88 88 ILE CA C 13 66.125 0.049 . . . . . . . 88 I CA . 51991 1 655 . 1 . 1 88 88 ILE CB C 13 39.609 0.000 . . . . . . . 88 I CB . 51991 1 656 . 1 . 1 88 88 ILE CG1 C 13 26.404 0.000 . . . . . . . 88 I CG1 . 51991 1 657 . 1 . 1 88 88 ILE N N 15 120.654 0.077 . . . . . . . 88 I N . 51991 1 658 . 1 . 1 89 89 ILE H H 1 8.716 0.012 . . . . . . . 89 I H . 51991 1 659 . 1 . 1 89 89 ILE HA H 1 3.490 0.000 . . . . . . . 89 I HA . 51991 1 660 . 1 . 1 89 89 ILE HG21 H 1 1.405 0.000 . . . . . . . 89 I HG2 . 51991 1 661 . 1 . 1 89 89 ILE HG22 H 1 1.405 0.000 . . . . . . . 89 I HG2 . 51991 1 662 . 1 . 1 89 89 ILE HG23 H 1 1.405 0.000 . . . . . . . 89 I HG2 . 51991 1 663 . 1 . 1 89 89 ILE C C 13 176.760 0.025 . . . . . . . 89 I C . 51991 1 664 . 1 . 1 89 89 ILE CA C 13 67.844 0.025 . . . . . . . 89 I CA . 51991 1 665 . 1 . 1 89 89 ILE CG2 C 13 19.834 0.000 . . . . . . . 89 I CG2 . 51991 1 666 . 1 . 1 89 89 ILE N N 15 121.094 0.018 . . . . . . . 89 I N . 51991 1 667 . 1 . 1 90 90 THR H H 1 8.174 0.013 . . . . . . . 90 T H . 51991 1 668 . 1 . 1 90 90 THR HB H 1 3.943 0.007 . . . . . . . 90 T HB . 51991 1 669 . 1 . 1 90 90 THR C C 13 175.767 0.000 . . . . . . . 90 T C . 51991 1 670 . 1 . 1 90 90 THR CA C 13 68.831 0.044 . . . . . . . 90 T CA . 51991 1 671 . 1 . 1 90 90 THR CG2 C 13 22.926 0.000 . . . . . . . 90 T CG2 . 51991 1 672 . 1 . 1 90 90 THR N N 15 114.936 0.020 . . . . . . . 90 T N . 51991 1 673 . 1 . 1 91 91 ALA H H 1 8.078 0.005 . . . . . . . 91 A H . 51991 1 674 . 1 . 1 91 91 ALA HA H 1 3.838 0.007 . . . . . . . 91 A HA . 51991 1 675 . 1 . 1 91 91 ALA HB1 H 1 1.621 0.000 . . . . . . . 91 A HB . 51991 1 676 . 1 . 1 91 91 ALA HB2 H 1 1.621 0.000 . . . . . . . 91 A HB . 51991 1 677 . 1 . 1 91 91 ALA HB3 H 1 1.621 0.000 . . . . . . . 91 A HB . 51991 1 678 . 1 . 1 91 91 ALA C C 13 179.680 0.041 . . . . . . . 91 A C . 51991 1 679 . 1 . 1 91 91 ALA CA C 13 56.146 0.041 . . . . . . . 91 A CA . 51991 1 680 . 1 . 1 91 91 ALA CB C 13 19.263 0.072 . . . . . . . 91 A CB . 51991 1 681 . 1 . 1 91 91 ALA N N 15 123.832 0.047 . . . . . . . 91 A N . 51991 1 682 . 1 . 1 92 92 LEU H H 1 8.437 0.004 . . . . . . . 92 L H . 51991 1 683 . 1 . 1 92 92 LEU C C 13 178.735 0.056 . . . . . . . 92 L C . 51991 1 684 . 1 . 1 92 92 LEU CA C 13 59.144 0.031 . . . . . . . 92 L CA . 51991 1 685 . 1 . 1 92 92 LEU CB C 13 43.422 0.000 . . . . . . . 92 L CB . 51991 1 686 . 1 . 1 92 92 LEU N N 15 117.667 0.081 . . . . . . . 92 L N . 51991 1 687 . 1 . 1 93 93 ILE H H 1 8.516 0.005 . . . . . . . 93 I H . 51991 1 688 . 1 . 1 93 93 ILE HA H 1 3.559 0.004 . . . . . . . 93 I HA . 51991 1 689 . 1 . 1 93 93 ILE HB H 1 2.522 0.005 . . . . . . . 93 I HB . 51991 1 690 . 1 . 1 93 93 ILE C C 13 177.017 0.002 . . . . . . . 93 I C . 51991 1 691 . 1 . 1 93 93 ILE CA C 13 66.171 0.072 . . . . . . . 93 I CA . 51991 1 692 . 1 . 1 93 93 ILE CB C 13 38.262 0.053 . . . . . . . 93 I CB . 51991 1 693 . 1 . 1 93 93 ILE N N 15 119.056 0.002 . . . . . . . 93 I N . 51991 1 694 . 1 . 1 94 94 SER H H 1 7.862 0.008 . . . . . . . 94 S H . 51991 1 695 . 1 . 1 94 94 SER HA H 1 4.197 0.004 . . . . . . . 94 S HA . 51991 1 696 . 1 . 1 94 94 SER C C 13 176.021 0.029 . . . . . . . 94 S C . 51991 1 697 . 1 . 1 94 94 SER CA C 13 61.522 0.029 . . . . . . . 94 S CA . 51991 1 698 . 1 . 1 94 94 SER CB C 13 63.558 0.000 . . . . . . . 94 S CB . 51991 1 699 . 1 . 1 94 94 SER N N 15 116.619 0.048 . . . . . . . 94 S N . 51991 1 700 . 1 . 1 95 95 ILE H H 1 7.359 0.012 . . . . . . . 95 I H . 51991 1 701 . 1 . 1 95 95 ILE HA H 1 3.836 0.003 . . . . . . . 95 I HA . 51991 1 702 . 1 . 1 95 95 ILE C C 13 180.053 0.007 . . . . . . . 95 I C . 51991 1 703 . 1 . 1 95 95 ILE CA C 13 65.788 0.015 . . . . . . . 95 I CA . 51991 1 704 . 1 . 1 95 95 ILE N N 15 120.351 0.023 . . . . . . . 95 I N . 51991 1 705 . 1 . 1 96 96 LEU H H 1 8.589 0.007 . . . . . . . 96 L H . 51991 1 706 . 1 . 1 96 96 LEU HA H 1 3.829 0.011 . . . . . . . 96 L HA . 51991 1 707 . 1 . 1 96 96 LEU HG H 1 1.526 0.000 . . . . . . . 96 L HG . 51991 1 708 . 1 . 1 96 96 LEU C C 13 179.079 0.046 . . . . . . . 96 L C . 51991 1 709 . 1 . 1 96 96 LEU CA C 13 58.915 0.069 . . . . . . . 96 L CA . 51991 1 710 . 1 . 1 96 96 LEU CB C 13 42.835 0.000 . . . . . . . 96 L CB . 51991 1 711 . 1 . 1 96 96 LEU N N 15 123.386 0.010 . . . . . . . 96 L N . 51991 1 712 . 1 . 1 97 97 ASP H H 1 8.360 0.003 . . . . . . . 97 D H . 51991 1 713 . 1 . 1 97 97 ASP HB2 H 1 2.577 0.000 . . . . . . . 97 D HB2 . 51991 1 714 . 1 . 1 97 97 ASP HB3 H 1 2.627 0.000 . . . . . . . 97 D HB3 . 51991 1 715 . 1 . 1 97 97 ASP C C 13 176.286 0.020 . . . . . . . 97 D C . 51991 1 716 . 1 . 1 97 97 ASP CA C 13 57.230 0.053 . . . . . . . 97 D CA . 51991 1 717 . 1 . 1 97 97 ASP CB C 13 42.256 0.066 . . . . . . . 97 D CB . 51991 1 718 . 1 . 1 97 97 ASP CG C 13 178.550 0.007 . . . . . . . 97 D CG . 51991 1 719 . 1 . 1 97 97 ASP N N 15 117.832 0.004 . . . . . . . 97 D N . 51991 1 720 . 1 . 1 98 98 SER H H 1 7.249 0.005 . . . . . . . 98 S H . 51991 1 721 . 1 . 1 98 98 SER HA H 1 3.976 0.011 . . . . . . . 98 S HA . 51991 1 722 . 1 . 1 98 98 SER HB2 H 1 3.720 0.007 . . . . . . . 98 S HB . 51991 1 723 . 1 . 1 98 98 SER HB3 H 1 3.720 0.007 . . . . . . . 98 S HB . 51991 1 724 . 1 . 1 98 98 SER C C 13 174.058 0.005 . . . . . . . 98 S C . 51991 1 725 . 1 . 1 98 98 SER CA C 13 58.663 0.047 . . . . . . . 98 S CA . 51991 1 726 . 1 . 1 98 98 SER CB C 13 65.088 0.037 . . . . . . . 98 S CB . 51991 1 727 . 1 . 1 98 98 SER N N 15 111.695 0.064 . . . . . . . 98 S N . 51991 1 728 . 1 . 1 99 99 SER H H 1 7.539 0.005 . . . . . . . 99 S H . 51991 1 729 . 1 . 1 99 99 SER HA H 1 4.492 0.000 . . . . . . . 99 S HA . 51991 1 730 . 1 . 1 99 99 SER HB2 H 1 3.838 0.000 . . . . . . . 99 S HB . 51991 1 731 . 1 . 1 99 99 SER HB3 H 1 3.838 0.000 . . . . . . . 99 S HB . 51991 1 732 . 1 . 1 99 99 SER C C 13 172.498 0.003 . . . . . . . 99 S C . 51991 1 733 . 1 . 1 99 99 SER CA C 13 59.561 0.016 . . . . . . . 99 S CA . 51991 1 734 . 1 . 1 99 99 SER CB C 13 65.881 0.030 . . . . . . . 99 S CB . 51991 1 735 . 1 . 1 99 99 SER N N 15 116.587 0.015 . . . . . . . 99 S N . 51991 1 736 . 1 . 1 100 100 SER H H 1 8.435 0.003 . . . . . . . 100 S H . 51991 1 737 . 1 . 1 100 100 SER HA H 1 3.938 0.000 . . . . . . . 100 S HA . 51991 1 738 . 1 . 1 100 100 SER HB2 H 1 3.823 0.000 . . . . . . . 100 S HB . 51991 1 739 . 1 . 1 100 100 SER HB3 H 1 3.823 0.000 . . . . . . . 100 S HB . 51991 1 740 . 1 . 1 100 100 SER C C 13 174.847 0.014 . . . . . . . 100 S C . 51991 1 741 . 1 . 1 100 100 SER CA C 13 57.328 0.026 . . . . . . . 100 S CA . 51991 1 742 . 1 . 1 100 100 SER CB C 13 64.429 0.081 . . . . . . . 100 S CB . 51991 1 743 . 1 . 1 100 100 SER N N 15 116.864 0.071 . . . . . . . 100 S N . 51991 1 744 . 1 . 1 101 101 VAL H H 1 8.710 0.006 . . . . . . . 101 V H . 51991 1 745 . 1 . 1 101 101 VAL HA H 1 3.713 0.000 . . . . . . . 101 V HA . 51991 1 746 . 1 . 1 101 101 VAL HG11 H 1 0.770 0.000 . . . . . . . 101 V HG1# . 51991 1 747 . 1 . 1 101 101 VAL HG12 H 1 0.770 0.000 . . . . . . . 101 V HG1# . 51991 1 748 . 1 . 1 101 101 VAL HG13 H 1 0.770 0.000 . . . . . . . 101 V HG1# . 51991 1 749 . 1 . 1 101 101 VAL HG21 H 1 0.770 0.000 . . . . . . . 101 V HG2# . 51991 1 750 . 1 . 1 101 101 VAL HG22 H 1 0.770 0.000 . . . . . . . 101 V HG2# . 51991 1 751 . 1 . 1 101 101 VAL HG23 H 1 0.770 0.000 . . . . . . . 101 V HG2# . 51991 1 752 . 1 . 1 101 101 VAL C C 13 176.561 0.016 . . . . . . . 101 V C . 51991 1 753 . 1 . 1 101 101 VAL CA C 13 63.463 0.021 . . . . . . . 101 V CA . 51991 1 754 . 1 . 1 101 101 VAL CB C 13 33.397 0.004 . . . . . . . 101 V CB . 51991 1 755 . 1 . 1 101 101 VAL N N 15 128.560 0.084 . . . . . . . 101 V N . 51991 1 756 . 1 . 1 102 102 GLY H H 1 8.545 0.007 . . . . . . . 102 G H . 51991 1 757 . 1 . 1 102 102 GLY HA2 H 1 4.051 0.002 . . . . . . . 102 G HA . 51991 1 758 . 1 . 1 102 102 GLY HA3 H 1 4.051 0.002 . . . . . . . 102 G HA . 51991 1 759 . 1 . 1 102 102 GLY C C 13 173.747 0.012 . . . . . . . 102 G C . 51991 1 760 . 1 . 1 102 102 GLY CA C 13 46.216 0.089 . . . . . . . 102 G CA . 51991 1 761 . 1 . 1 102 102 GLY N N 15 113.408 0.064 . . . . . . . 102 G N . 51991 1 762 . 1 . 1 103 103 GLN H H 1 7.850 0.008 . . . . . . . 103 Q H . 51991 1 763 . 1 . 1 103 103 GLN HA H 1 4.319 0.001 . . . . . . . 103 Q HA . 51991 1 764 . 1 . 1 103 103 GLN HB2 H 1 1.952 0.009 . . . . . . . 103 Q HB . 51991 1 765 . 1 . 1 103 103 GLN HB3 H 1 1.952 0.009 . . . . . . . 103 Q HB . 51991 1 766 . 1 . 1 103 103 GLN HG2 H 1 2.304 0.007 . . . . . . . 103 Q HG . 51991 1 767 . 1 . 1 103 103 GLN HG3 H 1 2.304 0.007 . . . . . . . 103 Q HG . 51991 1 768 . 1 . 1 103 103 GLN C C 13 175.281 0.051 . . . . . . . 103 Q C . 51991 1 769 . 1 . 1 103 103 GLN CA C 13 55.977 0.053 . . . . . . . 103 Q CA . 51991 1 770 . 1 . 1 103 103 GLN CB C 13 30.203 0.076 . . . . . . . 103 Q CB . 51991 1 771 . 1 . 1 103 103 GLN CG C 13 34.593 0.000 . . . . . . . 103 Q CG . 51991 1 772 . 1 . 1 103 103 GLN CD C 13 177.135 0.000 . . . . . . . 103 Q CD . 51991 1 773 . 1 . 1 103 103 GLN N N 15 118.535 0.058 . . . . . . . 103 Q N . 51991 1 774 . 1 . 1 104 104 VAL H H 1 7.796 0.002 . . . . . . . 104 V H . 51991 1 775 . 1 . 1 104 104 VAL HA H 1 3.825 0.003 . . . . . . . 104 V HA . 51991 1 776 . 1 . 1 104 104 VAL HB H 1 1.511 0.000 . . . . . . . 104 V HB . 51991 1 777 . 1 . 1 104 104 VAL HG11 H 1 0.716 0.000 . . . . . . . 104 V HG1# . 51991 1 778 . 1 . 1 104 104 VAL HG12 H 1 0.716 0.000 . . . . . . . 104 V HG1# . 51991 1 779 . 1 . 1 104 104 VAL HG13 H 1 0.716 0.000 . . . . . . . 104 V HG1# . 51991 1 780 . 1 . 1 104 104 VAL HG21 H 1 0.716 0.000 . . . . . . . 104 V HG2# . 51991 1 781 . 1 . 1 104 104 VAL HG22 H 1 0.716 0.000 . . . . . . . 104 V HG2# . 51991 1 782 . 1 . 1 104 104 VAL HG23 H 1 0.716 0.000 . . . . . . . 104 V HG2# . 51991 1 783 . 1 . 1 104 104 VAL C C 13 175.077 0.039 . . . . . . . 104 V C . 51991 1 784 . 1 . 1 104 104 VAL CA C 13 62.737 0.079 . . . . . . . 104 V CA . 51991 1 785 . 1 . 1 104 104 VAL CB C 13 33.865 0.000 . . . . . . . 104 V CB . 51991 1 786 . 1 . 1 104 104 VAL CG1 C 13 21.927 0.000 . . . . . . . 104 V CG1 . 51991 1 787 . 1 . 1 104 104 VAL CG2 C 13 21.927 0.000 . . . . . . . 104 V CG2 . 51991 1 788 . 1 . 1 104 104 VAL N N 15 124.192 0.078 . . . . . . . 104 V N . 51991 1 789 . 1 . 1 105 105 ASN H H 1 8.604 0.004 . . . . . . . 105 N H . 51991 1 790 . 1 . 1 105 105 ASN HA H 1 4.411 0.000 . . . . . . . 105 N HA . 51991 1 791 . 1 . 1 105 105 ASN HB2 H 1 3.058 0.009 . . . . . . . 105 N HB2 . 51991 1 792 . 1 . 1 105 105 ASN HB3 H 1 2.804 0.016 . . . . . . . 105 N HB3 . 51991 1 793 . 1 . 1 105 105 ASN C C 13 176.340 0.007 . . . . . . . 105 N C . 51991 1 794 . 1 . 1 105 105 ASN CA C 13 52.159 0.049 . . . . . . . 105 N CA . 51991 1 795 . 1 . 1 105 105 ASN CB C 13 38.552 0.037 . . . . . . . 105 N CB . 51991 1 796 . 1 . 1 105 105 ASN CG C 13 181.662 0.007 . . . . . . . 105 N CG . 51991 1 797 . 1 . 1 105 105 ASN N N 15 124.213 0.069 . . . . . . . 105 N N . 51991 1 798 . 1 . 1 106 106 TYR H H 1 8.237 0.011 . . . . . . . 106 Y H . 51991 1 799 . 1 . 1 106 106 TYR C C 13 177.779 0.000 . . . . . . . 106 Y C . 51991 1 800 . 1 . 1 106 106 TYR CA C 13 61.500 0.000 . . . . . . . 106 Y CA . 51991 1 801 . 1 . 1 106 106 TYR N N 15 125.642 0.085 . . . . . . . 106 Y N . 51991 1 802 . 1 . 1 107 107 GLY HA2 H 1 4.166 0.012 . . . . . . . 107 G HA . 51991 1 803 . 1 . 1 107 107 GLY HA3 H 1 4.166 0.012 . . . . . . . 107 G HA . 51991 1 804 . 1 . 1 107 107 GLY C C 13 175.271 0.000 . . . . . . . 107 G C . 51991 1 805 . 1 . 1 107 107 GLY CA C 13 46.865 0.109 . . . . . . . 107 G CA . 51991 1 806 . 1 . 1 108 108 SER H H 1 7.749 0.003 . . . . . . . 108 S H . 51991 1 807 . 1 . 1 108 108 SER HA H 1 4.293 0.000 . . . . . . . 108 S HA . 51991 1 808 . 1 . 1 108 108 SER HB2 H 1 3.973 0.007 . . . . . . . 108 S HB . 51991 1 809 . 1 . 1 108 108 SER HB3 H 1 3.973 0.007 . . . . . . . 108 S HB . 51991 1 810 . 1 . 1 108 108 SER C C 13 174.919 0.006 . . . . . . . 108 S C . 51991 1 811 . 1 . 1 108 108 SER CA C 13 58.808 0.074 . . . . . . . 108 S CA . 51991 1 812 . 1 . 1 108 108 SER CB C 13 64.822 0.000 . . . . . . . 108 S CB . 51991 1 813 . 1 . 1 108 108 SER N N 15 115.024 0.023 . . . . . . . 108 S N . 51991 1 814 . 1 . 1 109 109 SER H H 1 7.883 0.009 . . . . . . . 109 S H . 51991 1 815 . 1 . 1 109 109 SER C C 13 175.322 0.043 . . . . . . . 109 S C . 51991 1 816 . 1 . 1 109 109 SER CA C 13 64.167 0.004 . . . . . . . 109 S CA . 51991 1 817 . 1 . 1 109 109 SER CB C 13 64.447 0.000 . . . . . . . 109 S CB . 51991 1 818 . 1 . 1 109 109 SER N N 15 118.365 0.094 . . . . . . . 109 S N . 51991 1 819 . 1 . 1 110 110 GLY H H 1 8.664 0.002 . . . . . . . 110 G H . 51991 1 820 . 1 . 1 110 110 GLY C C 13 175.982 0.013 . . . . . . . 110 G C . 51991 1 821 . 1 . 1 110 110 GLY CA C 13 45.786 0.080 . . . . . . . 110 G CA . 51991 1 822 . 1 . 1 110 110 GLY N N 15 108.238 0.041 . . . . . . . 110 G N . 51991 1 823 . 1 . 1 111 111 GLN H H 1 7.588 0.002 . . . . . . . 111 Q H . 51991 1 824 . 1 . 1 111 111 GLN HA H 1 4.017 0.007 . . . . . . . 111 Q HA . 51991 1 825 . 1 . 1 111 111 GLN HB2 H 1 1.933 0.000 . . . . . . . 111 Q HB . 51991 1 826 . 1 . 1 111 111 GLN HB3 H 1 1.933 0.000 . . . . . . . 111 Q HB . 51991 1 827 . 1 . 1 111 111 GLN HG2 H 1 2.031 0.002 . . . . . . . 111 Q HG . 51991 1 828 . 1 . 1 111 111 GLN HG3 H 1 2.031 0.002 . . . . . . . 111 Q HG . 51991 1 829 . 1 . 1 111 111 GLN C C 13 178.868 0.025 . . . . . . . 111 Q C . 51991 1 830 . 1 . 1 111 111 GLN CA C 13 59.118 0.056 . . . . . . . 111 Q CA . 51991 1 831 . 1 . 1 111 111 GLN CB C 13 28.701 0.000 . . . . . . . 111 Q CB . 51991 1 832 . 1 . 1 111 111 GLN CG C 13 34.391 0.000 . . . . . . . 111 Q CG . 51991 1 833 . 1 . 1 111 111 GLN CD C 13 178.200 0.000 . . . . . . . 111 Q CD . 51991 1 834 . 1 . 1 111 111 GLN N N 15 122.145 0.034 . . . . . . . 111 Q N . 51991 1 835 . 1 . 1 112 112 TYR H H 1 7.222 0.003 . . . . . . . 112 Y H . 51991 1 836 . 1 . 1 112 112 TYR HA H 1 4.224 0.000 . . . . . . . 112 Y HA . 51991 1 837 . 1 . 1 112 112 TYR HB2 H 1 3.040 0.000 . . . . . . . 112 Y HB . 51991 1 838 . 1 . 1 112 112 TYR HB3 H 1 3.040 0.000 . . . . . . . 112 Y HB . 51991 1 839 . 1 . 1 112 112 TYR C C 13 177.202 0.004 . . . . . . . 112 Y C . 51991 1 840 . 1 . 1 112 112 TYR CA C 13 62.391 0.058 . . . . . . . 112 Y CA . 51991 1 841 . 1 . 1 112 112 TYR CB C 13 38.755 0.061 . . . . . . . 112 Y CB . 51991 1 842 . 1 . 1 112 112 TYR N N 15 117.922 0.000 . . . . . . . 112 Y N . 51991 1 843 . 1 . 1 113 113 ALA H H 1 8.412 0.006 . . . . . . . 113 A H . 51991 1 844 . 1 . 1 113 113 ALA HA H 1 4.085 0.008 . . . . . . . 113 A HA . 51991 1 845 . 1 . 1 113 113 ALA HB1 H 1 1.571 0.002 . . . . . . . 113 A HB . 51991 1 846 . 1 . 1 113 113 ALA HB2 H 1 1.571 0.002 . . . . . . . 113 A HB . 51991 1 847 . 1 . 1 113 113 ALA HB3 H 1 1.571 0.002 . . . . . . . 113 A HB . 51991 1 848 . 1 . 1 113 113 ALA C C 13 179.111 0.012 . . . . . . . 113 A C . 51991 1 849 . 1 . 1 113 113 ALA CA C 13 55.886 0.080 . . . . . . . 113 A CA . 51991 1 850 . 1 . 1 113 113 ALA CB C 13 19.556 0.069 . . . . . . . 113 A CB . 51991 1 851 . 1 . 1 113 113 ALA N N 15 122.876 0.075 . . . . . . . 113 A N . 51991 1 852 . 1 . 1 114 114 GLN H H 1 7.646 0.002 . . . . . . . 114 Q H . 51991 1 853 . 1 . 1 114 114 GLN HA H 1 4.201 0.034 . . . . . . . 114 Q HA . 51991 1 854 . 1 . 1 114 114 GLN HB2 H 1 2.002 0.000 . . . . . . . 114 Q HB . 51991 1 855 . 1 . 1 114 114 GLN HB3 H 1 2.002 0.000 . . . . . . . 114 Q HB . 51991 1 856 . 1 . 1 114 114 GLN HG2 H 1 2.451 0.015 . . . . . . . 114 Q HG2 . 51991 1 857 . 1 . 1 114 114 GLN HG3 H 1 2.267 0.000 . . . . . . . 114 Q HG3 . 51991 1 858 . 1 . 1 114 114 GLN C C 13 178.455 0.005 . . . . . . . 114 Q C . 51991 1 859 . 1 . 1 114 114 GLN CA C 13 59.635 0.064 . . . . . . . 114 Q CA . 51991 1 860 . 1 . 1 114 114 GLN CB C 13 29.129 0.000 . . . . . . . 114 Q CB . 51991 1 861 . 1 . 1 114 114 GLN CG C 13 34.793 0.000 . . . . . . . 114 Q CG . 51991 1 862 . 1 . 1 114 114 GLN CD C 13 177.915 0.028 . . . . . . . 114 Q CD . 51991 1 863 . 1 . 1 114 114 GLN N N 15 117.491 0.057 . . . . . . . 114 Q N . 51991 1 864 . 1 . 1 115 115 ILE H H 1 7.316 0.005 . . . . . . . 115 I H . 51991 1 865 . 1 . 1 115 115 ILE C C 13 178.583 0.020 . . . . . . . 115 I C . 51991 1 866 . 1 . 1 115 115 ILE CA C 13 65.996 0.085 . . . . . . . 115 I CA . 51991 1 867 . 1 . 1 115 115 ILE CB C 13 39.630 0.003 . . . . . . . 115 I CB . 51991 1 868 . 1 . 1 115 115 ILE CG1 C 13 30.769 0.000 . . . . . . . 115 I CG1 . 51991 1 869 . 1 . 1 115 115 ILE CD1 C 13 14.226 0.000 . . . . . . . 115 I CD . 51991 1 870 . 1 . 1 115 115 ILE N N 15 120.110 0.080 . . . . . . . 115 I N . 51991 1 871 . 1 . 1 116 116 VAL H H 1 8.230 0.011 . . . . . . . 116 V H . 51991 1 872 . 1 . 1 116 116 VAL HA H 1 3.398 0.003 . . . . . . . 116 V HA . 51991 1 873 . 1 . 1 116 116 VAL HB H 1 2.008 0.000 . . . . . . . 116 V HB . 51991 1 874 . 1 . 1 116 116 VAL C C 13 178.396 0.038 . . . . . . . 116 V C . 51991 1 875 . 1 . 1 116 116 VAL CA C 13 68.256 0.074 . . . . . . . 116 V CA . 51991 1 876 . 1 . 1 116 116 VAL CB C 13 32.276 0.000 . . . . . . . 116 V CB . 51991 1 877 . 1 . 1 116 116 VAL N N 15 121.595 0.088 . . . . . . . 116 V N . 51991 1 878 . 1 . 1 117 117 GLY H H 1 8.979 0.008 . . . . . . . 117 G H . 51991 1 879 . 1 . 1 117 117 GLY HA2 H 1 3.865 0.014 . . . . . . . 117 G HA2 . 51991 1 880 . 1 . 1 117 117 GLY HA3 H 1 4.034 0.009 . . . . . . . 117 G HA3 . 51991 1 881 . 1 . 1 117 117 GLY C C 13 175.937 0.002 . . . . . . . 117 G C . 51991 1 882 . 1 . 1 117 117 GLY CA C 13 48.867 0.070 . . . . . . . 117 G CA . 51991 1 883 . 1 . 1 117 117 GLY N N 15 108.136 0.040 . . . . . . . 117 G N . 51991 1 884 . 1 . 1 118 118 GLN H H 1 8.421 0.006 . . . . . . . 118 Q H . 51991 1 885 . 1 . 1 118 118 GLN HA H 1 4.101 0.005 . . . . . . . 118 Q HA . 51991 1 886 . 1 . 1 118 118 GLN HB2 H 1 2.040 0.000 . . . . . . . 118 Q HB . 51991 1 887 . 1 . 1 118 118 GLN HB3 H 1 2.040 0.000 . . . . . . . 118 Q HB . 51991 1 888 . 1 . 1 118 118 GLN HG2 H 1 2.517 0.000 . . . . . . . 118 Q HG2 . 51991 1 889 . 1 . 1 118 118 GLN HG3 H 1 2.502 0.000 . . . . . . . 118 Q HG3 . 51991 1 890 . 1 . 1 118 118 GLN C C 13 179.126 0.008 . . . . . . . 118 Q C . 51991 1 891 . 1 . 1 118 118 GLN CA C 13 59.718 0.098 . . . . . . . 118 Q CA . 51991 1 892 . 1 . 1 118 118 GLN CB C 13 29.055 0.059 . . . . . . . 118 Q CB . 51991 1 893 . 1 . 1 118 118 GLN CG C 13 34.884 0.000 . . . . . . . 118 Q CG . 51991 1 894 . 1 . 1 118 118 GLN CD C 13 177.705 0.000 . . . . . . . 118 Q CD . 51991 1 895 . 1 . 1 118 118 GLN N N 15 121.339 0.053 . . . . . . . 118 Q N . 51991 1 896 . 1 . 1 119 119 SER H H 1 8.471 0.003 . . . . . . . 119 S H . 51991 1 897 . 1 . 1 119 119 SER HA H 1 4.277 0.000 . . . . . . . 119 S HA . 51991 1 898 . 1 . 1 119 119 SER HB2 H 1 3.888 0.000 . . . . . . . 119 S HB . 51991 1 899 . 1 . 1 119 119 SER HB3 H 1 3.888 0.000 . . . . . . . 119 S HB . 51991 1 900 . 1 . 1 119 119 SER C C 13 176.093 0.032 . . . . . . . 119 S C . 51991 1 901 . 1 . 1 119 119 SER CA C 13 63.510 0.021 . . . . . . . 119 S CA . 51991 1 902 . 1 . 1 119 119 SER N N 15 117.496 0.091 . . . . . . . 119 S N . 51991 1 903 . 1 . 1 120 120 MET H H 1 8.128 0.006 . . . . . . . 120 M H . 51991 1 904 . 1 . 1 120 120 MET HA H 1 4.276 0.008 . . . . . . . 120 M HA . 51991 1 905 . 1 . 1 120 120 MET HB2 H 1 2.072 0.007 . . . . . . . 120 M HB . 51991 1 906 . 1 . 1 120 120 MET HB3 H 1 2.072 0.007 . . . . . . . 120 M HB . 51991 1 907 . 1 . 1 120 120 MET HG2 H 1 2.495 0.000 . . . . . . . 120 M HG . 51991 1 908 . 1 . 1 120 120 MET HG3 H 1 2.495 0.000 . . . . . . . 120 M HG . 51991 1 909 . 1 . 1 120 120 MET C C 13 177.591 0.013 . . . . . . . 120 M C . 51991 1 910 . 1 . 1 120 120 MET CA C 13 57.788 0.087 . . . . . . . 120 M CA . 51991 1 911 . 1 . 1 120 120 MET CB C 13 32.675 0.000 . . . . . . . 120 M CB . 51991 1 912 . 1 . 1 120 120 MET CG C 13 33.336 0.000 . . . . . . . 120 M CG . 51991 1 913 . 1 . 1 120 120 MET N N 15 121.006 0.048 . . . . . . . 120 M N . 51991 1 914 . 1 . 1 121 121 GLN H H 1 7.911 0.007 . . . . . . . 121 Q H . 51991 1 915 . 1 . 1 121 121 GLN HA H 1 4.153 0.011 . . . . . . . 121 Q HA . 51991 1 916 . 1 . 1 121 121 GLN HG2 H 1 2.472 0.000 . . . . . . . 121 Q HG2 . 51991 1 917 . 1 . 1 121 121 GLN HG3 H 1 2.350 0.000 . . . . . . . 121 Q HG3 . 51991 1 918 . 1 . 1 121 121 GLN C C 13 179.089 0.022 . . . . . . . 121 Q C . 51991 1 919 . 1 . 1 121 121 GLN CA C 13 59.846 0.056 . . . . . . . 121 Q CA . 51991 1 920 . 1 . 1 121 121 GLN CB C 13 29.468 0.039 . . . . . . . 121 Q CB . 51991 1 921 . 1 . 1 121 121 GLN CG C 13 35.011 0.000 . . . . . . . 121 Q CG . 51991 1 922 . 1 . 1 121 121 GLN CD C 13 177.680 0.009 . . . . . . . 121 Q CD . 51991 1 923 . 1 . 1 121 121 GLN N N 15 117.994 0.093 . . . . . . . 121 Q N . 51991 1 924 . 1 . 1 122 122 GLN H H 1 8.319 0.011 . . . . . . . 122 Q H . 51991 1 925 . 1 . 1 122 122 GLN HA H 1 4.050 0.003 . . . . . . . 122 Q HA . 51991 1 926 . 1 . 1 122 122 GLN HB2 H 1 2.133 0.003 . . . . . . . 122 Q HB . 51991 1 927 . 1 . 1 122 122 GLN HB3 H 1 2.133 0.003 . . . . . . . 122 Q HB . 51991 1 928 . 1 . 1 122 122 GLN HG2 H 1 2.489 0.000 . . . . . . . 122 Q HG2 . 51991 1 929 . 1 . 1 122 122 GLN HG3 H 1 2.498 0.000 . . . . . . . 122 Q HG3 . 51991 1 930 . 1 . 1 122 122 GLN C C 13 177.939 0.008 . . . . . . . 122 Q C . 51991 1 931 . 1 . 1 122 122 GLN CA C 13 58.952 0.056 . . . . . . . 122 Q CA . 51991 1 932 . 1 . 1 122 122 GLN CB C 13 29.317 0.000 . . . . . . . 122 Q CB . 51991 1 933 . 1 . 1 122 122 GLN CG C 13 35.135 0.000 . . . . . . . 122 Q CG . 51991 1 934 . 1 . 1 122 122 GLN CD C 13 176.948 0.000 . . . . . . . 122 Q CD . 51991 1 935 . 1 . 1 122 122 GLN N N 15 117.991 0.051 . . . . . . . 122 Q N . 51991 1 936 . 1 . 1 123 123 ALA H H 1 7.962 0.003 . . . . . . . 123 A H . 51991 1 937 . 1 . 1 123 123 ALA HA H 1 4.159 0.001 . . . . . . . 123 A HA . 51991 1 938 . 1 . 1 123 123 ALA HB1 H 1 1.518 0.004 . . . . . . . 123 A HB . 51991 1 939 . 1 . 1 123 123 ALA HB2 H 1 1.518 0.004 . . . . . . . 123 A HB . 51991 1 940 . 1 . 1 123 123 ALA HB3 H 1 1.518 0.004 . . . . . . . 123 A HB . 51991 1 941 . 1 . 1 123 123 ALA C C 13 178.468 0.010 . . . . . . . 123 A C . 51991 1 942 . 1 . 1 123 123 ALA CA C 13 55.030 0.077 . . . . . . . 123 A CA . 51991 1 943 . 1 . 1 123 123 ALA CB C 13 20.634 0.006 . . . . . . . 123 A CB . 51991 1 944 . 1 . 1 123 123 ALA N N 15 120.498 0.095 . . . . . . . 123 A N . 51991 1 945 . 1 . 1 124 124 MET H H 1 7.595 0.005 . . . . . . . 124 M H . 51991 1 946 . 1 . 1 124 124 MET HA H 1 4.618 0.003 . . . . . . . 124 M HA . 51991 1 947 . 1 . 1 124 124 MET HB2 H 1 2.081 0.002 . . . . . . . 124 M HB . 51991 1 948 . 1 . 1 124 124 MET HB3 H 1 2.081 0.002 . . . . . . . 124 M HB . 51991 1 949 . 1 . 1 124 124 MET HG2 H 1 2.613 0.000 . . . . . . . 124 M HG . 51991 1 950 . 1 . 1 124 124 MET HG3 H 1 2.613 0.000 . . . . . . . 124 M HG . 51991 1 951 . 1 . 1 124 124 MET C C 13 176.040 0.004 . . . . . . . 124 M C . 51991 1 952 . 1 . 1 124 124 MET CA C 13 55.300 0.037 . . . . . . . 124 M CA . 51991 1 953 . 1 . 1 124 124 MET CB C 13 34.218 0.000 . . . . . . . 124 M CB . 51991 1 954 . 1 . 1 124 124 MET CG C 13 33.440 0.000 . . . . . . . 124 M CG . 51991 1 955 . 1 . 1 124 124 MET N N 15 113.521 0.045 . . . . . . . 124 M N . 51991 1 956 . 1 . 1 125 125 GLY H H 1 7.564 0.003 . . . . . . . 125 G H . 51991 1 957 . 1 . 1 125 125 GLY C C 13 178.928 0.000 . . . . . . . 125 G C . 51991 1 958 . 1 . 1 125 125 GLY CA C 13 47.182 0.000 . . . . . . . 125 G CA . 51991 1 959 . 1 . 1 125 125 GLY N N 15 114.124 0.034 . . . . . . . 125 G N . 51991 1 stop_ save_