data_11513 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11513 _Entry.Title ; NMR chemical shift of carbohydrate binding module, C1, derived from GH8 chitosanase/glucanase from Paenibacillus fukuinensis D2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-03 _Entry.Accession_date 2012-10-04 _Entry.Last_release_date 2012-11-02 _Entry.Original_release_date 2012-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shoko Shinya . . . 11513 2 Hisashi Kimoto . . . 11513 3 Hideo Kusaoke . . . 11513 4 Takayuki Ohnuma . . . 11513 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11513 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 344 11513 '15N chemical shifts' 112 11513 '1H chemical shifts' 112 11513 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-11-02 2012-10-03 original author . 11513 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11514 'NMR chemical shift of carbohydrate binding module, C2, derived from GH8 chitosanase from Paenibacillus fukuinensis D2' 11513 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11513 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Chitosan-binding modules derived from Paenibacillus fukuinensis D1 : binding mode and specificity evaluated from NMR spectroscopy' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 Shoko Shinya . . . 11513 1 2 Hisashi Kimoto . . . 11513 1 3 Hideo Kusaoke . . . 11513 1 4 Takayuki Ohnuma . . . 11513 1 5 Tamo Fukamizo . . . 11513 1 stop_ save_ save_reference _Citation.Sf_category citations _Citation.Sf_framecode reference _Citation.Entry_ID 11513 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11854270 _Citation.Full_citation . _Citation.Title 'Biochemical and genetic properties of Paenibacillus glycosyl hydrolase having chitosanase activity and discoidin domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 Hisashi Kimoto . . . 11513 2 2 Hideo Kusaoke . . . 11513 2 3 Ikkyu Yamamoto . . . 11513 2 4 Yutaka Fujii . . . 11513 2 5 Takashi Onodera . . . 11513 2 6 Akira Taketo . . . 11513 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11513 _Assembly.ID 1 _Assembly.Name 'C1 domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'C1 domain' 1 $C1_domain A . yes native no no . . . 11513 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C1_domain _Entity.Sf_category entity _Entity.Sf_framecode C1_domain _Entity.Entry_ID 11513 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C1_domain _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 ; NLALNKTATASSIEGAGFEA SRAFDGSSTTRWASAEGVDP QWIYVNLGSSQTVNRVKLNW EAAYASSYTIQVSNDSGTPT NWTTVYTTTTGDGGIDDITF TARTAKYVRVHGTVRGTPYG YSLWEFEVYG ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _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 . ASN . 11513 1 2 . LEU . 11513 1 3 . ALA . 11513 1 4 . LEU . 11513 1 5 . ASN . 11513 1 6 . LYS . 11513 1 7 . THR . 11513 1 8 . ALA . 11513 1 9 . THR . 11513 1 10 . ALA . 11513 1 11 . SER . 11513 1 12 . SER . 11513 1 13 . ILE . 11513 1 14 . GLU . 11513 1 15 . GLY . 11513 1 16 . ALA . 11513 1 17 . GLY . 11513 1 18 . PHE . 11513 1 19 . GLU . 11513 1 20 . ALA . 11513 1 21 . SER . 11513 1 22 . ARG . 11513 1 23 . ALA . 11513 1 24 . PHE . 11513 1 25 . ASP . 11513 1 26 . GLY . 11513 1 27 . SER . 11513 1 28 . SER . 11513 1 29 . THR . 11513 1 30 . THR . 11513 1 31 . ARG . 11513 1 32 . TRP . 11513 1 33 . ALA . 11513 1 34 . SER . 11513 1 35 . ALA . 11513 1 36 . GLU . 11513 1 37 . GLY . 11513 1 38 . VAL . 11513 1 39 . ASP . 11513 1 40 . PRO . 11513 1 41 . GLN . 11513 1 42 . TRP . 11513 1 43 . ILE . 11513 1 44 . TYR . 11513 1 45 . VAL . 11513 1 46 . ASN . 11513 1 47 . LEU . 11513 1 48 . GLY . 11513 1 49 . SER . 11513 1 50 . SER . 11513 1 51 . GLN . 11513 1 52 . THR . 11513 1 53 . VAL . 11513 1 54 . ASN . 11513 1 55 . ARG . 11513 1 56 . VAL . 11513 1 57 . LYS . 11513 1 58 . LEU . 11513 1 59 . ASN . 11513 1 60 . TRP . 11513 1 61 . GLU . 11513 1 62 . ALA . 11513 1 63 . ALA . 11513 1 64 . TYR . 11513 1 65 . ALA . 11513 1 66 . SER . 11513 1 67 . SER . 11513 1 68 . TYR . 11513 1 69 . THR . 11513 1 70 . ILE . 11513 1 71 . GLN . 11513 1 72 . VAL . 11513 1 73 . SER . 11513 1 74 . ASN . 11513 1 75 . ASP . 11513 1 76 . SER . 11513 1 77 . GLY . 11513 1 78 . THR . 11513 1 79 . PRO . 11513 1 80 . THR . 11513 1 81 . ASN . 11513 1 82 . TRP . 11513 1 83 . THR . 11513 1 84 . THR . 11513 1 85 . VAL . 11513 1 86 . TYR . 11513 1 87 . THR . 11513 1 88 . THR . 11513 1 89 . THR . 11513 1 90 . THR . 11513 1 91 . GLY . 11513 1 92 . ASP . 11513 1 93 . GLY . 11513 1 94 . GLY . 11513 1 95 . ILE . 11513 1 96 . ASP . 11513 1 97 . ASP . 11513 1 98 . ILE . 11513 1 99 . THR . 11513 1 100 . PHE . 11513 1 101 . THR . 11513 1 102 . ALA . 11513 1 103 . ARG . 11513 1 104 . THR . 11513 1 105 . ALA . 11513 1 106 . LYS . 11513 1 107 . TYR . 11513 1 108 . VAL . 11513 1 109 . ARG . 11513 1 110 . VAL . 11513 1 111 . HIS . 11513 1 112 . GLY . 11513 1 113 . THR . 11513 1 114 . VAL . 11513 1 115 . ARG . 11513 1 116 . GLY . 11513 1 117 . THR . 11513 1 118 . PRO . 11513 1 119 . TYR . 11513 1 120 . GLY . 11513 1 121 . TYR . 11513 1 122 . SER . 11513 1 123 . LEU . 11513 1 124 . TRP . 11513 1 125 . GLU . 11513 1 126 . PHE . 11513 1 127 . GLU . 11513 1 128 . VAL . 11513 1 129 . TYR . 11513 1 130 . GLY . 11513 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 . ASN 1 1 11513 1 . LEU 2 2 11513 1 . ALA 3 3 11513 1 . LEU 4 4 11513 1 . ASN 5 5 11513 1 . LYS 6 6 11513 1 . THR 7 7 11513 1 . ALA 8 8 11513 1 . THR 9 9 11513 1 . ALA 10 10 11513 1 . SER 11 11 11513 1 . SER 12 12 11513 1 . ILE 13 13 11513 1 . GLU 14 14 11513 1 . GLY 15 15 11513 1 . ALA 16 16 11513 1 . GLY 17 17 11513 1 . PHE 18 18 11513 1 . GLU 19 19 11513 1 . ALA 20 20 11513 1 . SER 21 21 11513 1 . ARG 22 22 11513 1 . ALA 23 23 11513 1 . PHE 24 24 11513 1 . ASP 25 25 11513 1 . GLY 26 26 11513 1 . SER 27 27 11513 1 . SER 28 28 11513 1 . THR 29 29 11513 1 . THR 30 30 11513 1 . ARG 31 31 11513 1 . TRP 32 32 11513 1 . ALA 33 33 11513 1 . SER 34 34 11513 1 . ALA 35 35 11513 1 . GLU 36 36 11513 1 . GLY 37 37 11513 1 . VAL 38 38 11513 1 . ASP 39 39 11513 1 . PRO 40 40 11513 1 . GLN 41 41 11513 1 . TRP 42 42 11513 1 . ILE 43 43 11513 1 . TYR 44 44 11513 1 . VAL 45 45 11513 1 . ASN 46 46 11513 1 . LEU 47 47 11513 1 . GLY 48 48 11513 1 . SER 49 49 11513 1 . SER 50 50 11513 1 . GLN 51 51 11513 1 . THR 52 52 11513 1 . VAL 53 53 11513 1 . ASN 54 54 11513 1 . ARG 55 55 11513 1 . VAL 56 56 11513 1 . LYS 57 57 11513 1 . LEU 58 58 11513 1 . ASN 59 59 11513 1 . TRP 60 60 11513 1 . GLU 61 61 11513 1 . ALA 62 62 11513 1 . ALA 63 63 11513 1 . TYR 64 64 11513 1 . ALA 65 65 11513 1 . SER 66 66 11513 1 . SER 67 67 11513 1 . TYR 68 68 11513 1 . THR 69 69 11513 1 . ILE 70 70 11513 1 . GLN 71 71 11513 1 . VAL 72 72 11513 1 . SER 73 73 11513 1 . ASN 74 74 11513 1 . ASP 75 75 11513 1 . SER 76 76 11513 1 . GLY 77 77 11513 1 . THR 78 78 11513 1 . PRO 79 79 11513 1 . THR 80 80 11513 1 . ASN 81 81 11513 1 . TRP 82 82 11513 1 . THR 83 83 11513 1 . THR 84 84 11513 1 . VAL 85 85 11513 1 . TYR 86 86 11513 1 . THR 87 87 11513 1 . THR 88 88 11513 1 . THR 89 89 11513 1 . THR 90 90 11513 1 . GLY 91 91 11513 1 . ASP 92 92 11513 1 . GLY 93 93 11513 1 . GLY 94 94 11513 1 . ILE 95 95 11513 1 . ASP 96 96 11513 1 . ASP 97 97 11513 1 . ILE 98 98 11513 1 . THR 99 99 11513 1 . PHE 100 100 11513 1 . THR 101 101 11513 1 . ALA 102 102 11513 1 . ARG 103 103 11513 1 . THR 104 104 11513 1 . ALA 105 105 11513 1 . LYS 106 106 11513 1 . TYR 107 107 11513 1 . VAL 108 108 11513 1 . ARG 109 109 11513 1 . VAL 110 110 11513 1 . HIS 111 111 11513 1 . GLY 112 112 11513 1 . THR 113 113 11513 1 . VAL 114 114 11513 1 . ARG 115 115 11513 1 . GLY 116 116 11513 1 . THR 117 117 11513 1 . PRO 118 118 11513 1 . TYR 119 119 11513 1 . GLY 120 120 11513 1 . TYR 121 121 11513 1 . SER 122 122 11513 1 . LEU 123 123 11513 1 . TRP 124 124 11513 1 . GLU 125 125 11513 1 . PHE 126 126 11513 1 . GLU 127 127 11513 1 . VAL 128 128 11513 1 . TYR 129 129 11513 1 . GLY 130 130 11513 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11513 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $C1_domain . 170835 organism . 'Paenibacillus fukuinensis' 'Paenibacillus fukuinensis' . . Bacteria . Paenibacillus fukuinensis . . . . . . . . . . . . . . . . . . . . . 11513 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 11513 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $C1_domain . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . 'pET Blue-1' . . . . . . 11513 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_C1 _Sample.Sf_category sample _Sample.Sf_framecode C1 _Sample.Entry_ID 11513 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C1 domain' '[U-99% 13C; U-99% 15N]' . . 1 $C1_domain . protein 0.2 . . mM . . . . 11513 1 2 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 11513 1 3 H2O . . . . . . solvent 90 . . % . . . . 11513 1 4 D2O . . . . . . solvent 10 . . % . . . . 11513 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 11513 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 . pH 11513 1 temperature 300 . K 11513 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11513 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11513 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11513 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11513 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11513 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 11513 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 11513 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $C1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11513 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $C1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11513 1 3 '3D HNCACB' no . . . . . . . . . . 1 $C1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11513 1 4 '3D HNCO' no . . . . . . . . . . 1 $C1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11513 1 5 '3D HNCACO' no . . . . . . . . . . 1 $C1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11513 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11513 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 11513 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11513 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 11513 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11513 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 11513 1 2 '3D CBCA(CO)NH' . . . 11513 1 3 '3D HNCACB' . . . 11513 1 4 '3D HNCO' . . . 11513 1 5 '3D HNCACO' . . . 11513 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 11 11 SER C C 13 175.167 0 . 1 . . . . 11 SER CO . 11513 1 2 . 1 1 11 11 SER CA C 13 60.08 0 . 1 . . . . 11 SER CA . 11513 1 3 . 1 1 12 12 SER H H 1 7.406 0.005 . 1 . . . . 12 SER HN . 11513 1 4 . 1 1 12 12 SER C C 13 172.192 0.01 . 1 . . . . 12 SER CO . 11513 1 5 . 1 1 12 12 SER CA C 13 58.183 0.091 . 1 . . . . 12 SER CA . 11513 1 6 . 1 1 12 12 SER CB C 13 65.056 0.007 . 1 . . . . 12 SER CB . 11513 1 7 . 1 1 12 12 SER N N 15 110.611 0.038 . 1 . . . . 12 SER N . 11513 1 8 . 1 1 13 13 ILE H H 1 8.39 0.006 . 1 . . . . 13 ILE HN . 11513 1 9 . 1 1 13 13 ILE C C 13 176.323 0.02 . 1 . . . . 13 ILE CO . 11513 1 10 . 1 1 13 13 ILE CA C 13 59.089 0.03 . 1 . . . . 13 ILE CA . 11513 1 11 . 1 1 13 13 ILE CB C 13 42.89 0.023 . 1 . . . . 13 ILE CB . 11513 1 12 . 1 1 13 13 ILE N N 15 111.445 0.024 . 1 . . . . 13 ILE N . 11513 1 13 . 1 1 14 14 GLU H H 1 8.548 0.007 . 1 . . . . 14 GLU HN . 11513 1 14 . 1 1 14 14 GLU C C 13 175.927 0.005 . 1 . . . . 14 GLU CO . 11513 1 15 . 1 1 14 14 GLU CA C 13 57.927 0.04 . 1 . . . . 14 GLU CA . 11513 1 16 . 1 1 14 14 GLU CB C 13 28.7 0.039 . 1 . . . . 14 GLU CB . 11513 1 17 . 1 1 14 14 GLU N N 15 123.456 0.053 . 1 . . . . 14 GLU N . 11513 1 18 . 1 1 15 15 GLY H H 1 6.874 0.003 . 1 . . . . 15 GLY HN . 11513 1 19 . 1 1 15 15 GLY C C 13 170.869 0.002 . 1 . . . . 15 GLY CO . 11513 1 20 . 1 1 15 15 GLY CA C 13 43.376 0.014 . 1 . . . . 15 GLY CA . 11513 1 21 . 1 1 15 15 GLY N N 15 99.991 0.032 . 1 . . . . 15 GLY N . 11513 1 22 . 1 1 16 16 ALA H H 1 8.444 0.003 . 1 . . . . 16 ALA HN . 11513 1 23 . 1 1 16 16 ALA C C 13 178.457 0.002 . 1 . . . . 16 ALA CO . 11513 1 24 . 1 1 16 16 ALA CA C 13 53.341 0.009 . 1 . . . . 16 ALA CA . 11513 1 25 . 1 1 16 16 ALA CB C 13 17.934 0.039 . 1 . . . . 16 ALA CB . 11513 1 26 . 1 1 16 16 ALA N N 15 122.583 0.037 . 1 . . . . 16 ALA N . 11513 1 27 . 1 1 17 17 GLY H H 1 9.36 0.004 . 1 . . . . 17 GLY HN . 11513 1 28 . 1 1 17 17 GLY C C 13 173.461 0.012 . 1 . . . . 17 GLY CO . 11513 1 29 . 1 1 17 17 GLY CA C 13 44.861 0.054 . 1 . . . . 17 GLY CA . 11513 1 30 . 1 1 17 17 GLY N N 15 112.979 0.048 . 1 . . . . 17 GLY N . 11513 1 31 . 1 1 18 18 PHE H H 1 7.556 0.004 . 1 . . . . 18 PHE HN . 11513 1 32 . 1 1 18 18 PHE C C 13 175.165 0.004 . 1 . . . . 18 PHE CO . 11513 1 33 . 1 1 18 18 PHE CA C 13 56.599 0.081 . 1 . . . . 18 PHE CA . 11513 1 34 . 1 1 18 18 PHE CB C 13 39.71 0.064 . 1 . . . . 18 PHE CB . 11513 1 35 . 1 1 18 18 PHE N N 15 118.943 0.046 . 1 . . . . 18 PHE N . 11513 1 36 . 1 1 19 19 GLU H H 1 8.667 0.004 . 1 . . . . 19 GLU HN . 11513 1 37 . 1 1 19 19 GLU C C 13 176.976 0.005 . 1 . . . . 19 GLU CO . 11513 1 38 . 1 1 19 19 GLU CA C 13 59.221 0.037 . 1 . . . . 19 GLU CA . 11513 1 39 . 1 1 19 19 GLU CB C 13 29.301 0.022 . 1 . . . . 19 GLU CB . 11513 1 40 . 1 1 19 19 GLU N N 15 115.689 0.03 . 1 . . . . 19 GLU N . 11513 1 41 . 1 1 20 20 ALA H H 1 8.715 0.004 . 1 . . . . 20 ALA HN . 11513 1 42 . 1 1 20 20 ALA C C 13 178.687 0.007 . 1 . . . . 20 ALA CO . 11513 1 43 . 1 1 20 20 ALA CA C 13 55.111 0.042 . 1 . . . . 20 ALA CA . 11513 1 44 . 1 1 20 20 ALA CB C 13 18.135 0.004 . 1 . . . . 20 ALA CB . 11513 1 45 . 1 1 20 20 ALA N N 15 123.141 0.036 . 1 . . . . 20 ALA N . 11513 1 46 . 1 1 21 21 SER H H 1 8.04 0.003 . 1 . . . . 21 SER HN . 11513 1 47 . 1 1 21 21 SER C C 13 176.973 0 . 1 . . . . 21 SER CO . 11513 1 48 . 1 1 21 21 SER CA C 13 60.475 0.017 . 1 . . . . 21 SER CA . 11513 1 49 . 1 1 21 21 SER CB C 13 62.22 0.008 . 1 . . . . 21 SER CB . 11513 1 50 . 1 1 21 21 SER N N 15 108.76 0.032 . 1 . . . . 21 SER N . 11513 1 51 . 1 1 22 22 ARG H H 1 8.066 0.003 . 1 . . . . 22 ARG HN . 11513 1 52 . 1 1 22 22 ARG C C 13 177.917 0.006 . 1 . . . . 22 ARG CO . 11513 1 53 . 1 1 22 22 ARG CA C 13 56.443 0.059 . 1 . . . . 22 ARG CA . 11513 1 54 . 1 1 22 22 ARG CB C 13 29.197 0.022 . 1 . . . . 22 ARG CB . 11513 1 55 . 1 1 22 22 ARG N N 15 119.939 0.026 . 1 . . . . 22 ARG N . 11513 1 56 . 1 1 23 23 ALA H H 1 8.033 0.003 . 1 . . . . 23 ALA HN . 11513 1 57 . 1 1 23 23 ALA C C 13 173.486 0.01 . 1 . . . . 23 ALA CO . 11513 1 58 . 1 1 23 23 ALA CA C 13 52.138 0.01 . 1 . . . . 23 ALA CA . 11513 1 59 . 1 1 23 23 ALA CB C 13 17.683 0.034 . 1 . . . . 23 ALA CB . 11513 1 60 . 1 1 23 23 ALA N N 15 124.771 0.05 . 1 . . . . 23 ALA N . 11513 1 61 . 1 1 24 24 PHE H H 1 7.29 0.003 . 1 . . . . 24 PHE HN . 11513 1 62 . 1 1 24 24 PHE C C 13 175.717 0.007 . 1 . . . . 24 PHE CO . 11513 1 63 . 1 1 24 24 PHE CA C 13 56.076 0.053 . 1 . . . . 24 PHE CA . 11513 1 64 . 1 1 24 24 PHE CB C 13 39.807 0.014 . 1 . . . . 24 PHE CB . 11513 1 65 . 1 1 24 24 PHE N N 15 116.014 0.013 . 1 . . . . 24 PHE N . 11513 1 66 . 1 1 25 25 ASP H H 1 8.32 0.003 . 1 . . . . 25 ASP HN . 11513 1 67 . 1 1 25 25 ASP C C 13 177.798 0.003 . 1 . . . . 25 ASP CO . 11513 1 68 . 1 1 25 25 ASP CA C 13 52.189 0.04 . 1 . . . . 25 ASP CA . 11513 1 69 . 1 1 25 25 ASP CB C 13 40.919 0 . 1 . . . . 25 ASP CB . 11513 1 70 . 1 1 25 25 ASP N N 15 117.875 0.031 . 1 . . . . 25 ASP N . 11513 1 71 . 1 1 26 26 GLY H H 1 9.402 0.003 . 1 . . . . 26 GLY HN . 11513 1 72 . 1 1 26 26 GLY C C 13 173.53 0.021 . 1 . . . . 26 GLY CO . 11513 1 73 . 1 1 26 26 GLY CA C 13 45.663 0.024 . 1 . . . . 26 GLY CA . 11513 1 74 . 1 1 26 26 GLY N N 15 113.362 0.06 . 1 . . . . 26 GLY N . 11513 1 75 . 1 1 27 27 SER H H 1 7.809 0.004 . 1 . . . . 27 SER HN . 11513 1 76 . 1 1 27 27 SER C C 13 177.827 0.004 . 1 . . . . 27 SER CO . 11513 1 77 . 1 1 27 27 SER CA C 13 55.242 0.019 . 1 . . . . 27 SER CA . 11513 1 78 . 1 1 27 27 SER CB C 13 62.88 0.088 . 1 . . . . 27 SER CB . 11513 1 79 . 1 1 27 27 SER N N 15 111.862 0.061 . 1 . . . . 27 SER N . 11513 1 80 . 1 1 28 28 SER H H 1 9.833 0.003 . 1 . . . . 28 SER HN . 11513 1 81 . 1 1 28 28 SER C C 13 170.872 0 . 1 . . . . 28 SER CO . 11513 1 82 . 1 1 28 28 SER CA C 13 59.816 0.059 . 1 . . . . 28 SER CA . 11513 1 83 . 1 1 28 28 SER CB C 13 62.188 0.033 . 1 . . . . 28 SER CB . 11513 1 84 . 1 1 28 28 SER N N 15 130.117 0.03 . 1 . . . . 28 SER N . 11513 1 85 . 1 1 29 29 THR H H 1 8.152 0.003 . 1 . . . . 29 THR HN . 11513 1 86 . 1 1 29 29 THR C C 13 174.708 0.048 . 1 . . . . 29 THR CO . 11513 1 87 . 1 1 29 29 THR CA C 13 61.664 0.049 . 1 . . . . 29 THR CA . 11513 1 88 . 1 1 29 29 THR CB C 13 67.955 0.038 . 1 . . . . 29 THR CB . 11513 1 89 . 1 1 29 29 THR N N 15 106.762 0.018 . 1 . . . . 29 THR N . 11513 1 90 . 1 1 30 30 THR H H 1 7.505 0.003 . 1 . . . . 30 THR HN . 11513 1 91 . 1 1 30 30 THR C C 13 175.493 0.008 . 1 . . . . 30 THR CO . 11513 1 92 . 1 1 30 30 THR CA C 13 58.035 0.035 . 1 . . . . 30 THR CA . 11513 1 93 . 1 1 30 30 THR CB C 13 71.208 0.097 . 1 . . . . 30 THR CB . 11513 1 94 . 1 1 30 30 THR N N 15 111.448 0.025 . 1 . . . . 30 THR N . 11513 1 95 . 1 1 31 31 ARG H H 1 10.426 0.003 . 1 . . . . 31 ARG HN . 11513 1 96 . 1 1 31 31 ARG C C 13 174.694 0.003 . 1 . . . . 31 ARG CO . 11513 1 97 . 1 1 31 31 ARG CA C 13 53.524 0.094 . 1 . . . . 31 ARG CA . 11513 1 98 . 1 1 31 31 ARG CB C 13 31.909 0.072 . 1 . . . . 31 ARG CB . 11513 1 99 . 1 1 31 31 ARG N N 15 126.067 0.048 . 1 . . . . 31 ARG N . 11513 1 100 . 1 1 32 32 TRP H H 1 7.537 0.004 . 1 . . . . 32 TRP HN . 11513 1 101 . 1 1 32 32 TRP C C 13 177.413 0.023 . 1 . . . . 32 TRP CO . 11513 1 102 . 1 1 32 32 TRP CA C 13 55.547 0.056 . 1 . . . . 32 TRP CA . 11513 1 103 . 1 1 32 32 TRP CB C 13 29.884 0.041 . 1 . . . . 32 TRP CB . 11513 1 104 . 1 1 32 32 TRP N N 15 118.793 0.053 . 1 . . . . 32 TRP N . 11513 1 105 . 1 1 33 33 ALA H H 1 7.847 0.002 . 1 . . . . 33 ALA HN . 11513 1 106 . 1 1 33 33 ALA C C 13 174.603 0.009 . 1 . . . . 33 ALA CO . 11513 1 107 . 1 1 33 33 ALA CA C 13 51.376 0.067 . 1 . . . . 33 ALA CA . 11513 1 108 . 1 1 33 33 ALA CB C 13 21.49 0.019 . 1 . . . . 33 ALA CB . 11513 1 109 . 1 1 33 33 ALA N N 15 135.602 0.038 . 1 . . . . 33 ALA N . 11513 1 110 . 1 1 34 34 SER H H 1 7.853 0.007 . 1 . . . . 34 SER HN . 11513 1 111 . 1 1 34 34 SER C C 13 173.473 0.004 . 1 . . . . 34 SER CO . 11513 1 112 . 1 1 34 34 SER CA C 13 57.399 0.075 . 1 . . . . 34 SER CA . 11513 1 113 . 1 1 34 34 SER CB C 13 66.262 0.043 . 1 . . . . 34 SER CB . 11513 1 114 . 1 1 34 34 SER N N 15 117.596 0.037 . 1 . . . . 34 SER N . 11513 1 115 . 1 1 35 35 ALA H H 1 8.449 0.003 . 1 . . . . 35 ALA HN . 11513 1 116 . 1 1 35 35 ALA C C 13 179.291 0.003 . 1 . . . . 35 ALA CO . 11513 1 117 . 1 1 35 35 ALA CA C 13 52.861 0.069 . 1 . . . . 35 ALA CA . 11513 1 118 . 1 1 35 35 ALA CB C 13 18.015 0.021 . 1 . . . . 35 ALA CB . 11513 1 119 . 1 1 35 35 ALA N N 15 118.795 0.083 . 1 . . . . 35 ALA N . 11513 1 120 . 1 1 36 36 GLU H H 1 8.99 0.003 . 1 . . . . 36 GLU HN . 11513 1 121 . 1 1 36 36 GLU C C 13 176.612 0 . 1 . . . . 36 GLU CO . 11513 1 122 . 1 1 36 36 GLU CA C 13 56.65 0.081 . 1 . . . . 36 GLU CA . 11513 1 123 . 1 1 36 36 GLU CB C 13 30.478 0.027 . 1 . . . . 36 GLU CB . 11513 1 124 . 1 1 36 36 GLU N N 15 123.134 0.021 . 1 . . . . 36 GLU N . 11513 1 125 . 1 1 37 37 GLY H H 1 7.447 0.004 . 1 . . . . 37 GLY HN . 11513 1 126 . 1 1 37 37 GLY C C 13 173.696 0.016 . 1 . . . . 37 GLY CO . 11513 1 127 . 1 1 37 37 GLY CA C 13 46.486 0.051 . 1 . . . . 37 GLY CA . 11513 1 128 . 1 1 37 37 GLY N N 15 107.232 0.032 . 1 . . . . 37 GLY N . 11513 1 129 . 1 1 38 38 VAL H H 1 8.148 0.005 . 1 . . . . 38 VAL HN . 11513 1 130 . 1 1 38 38 VAL C C 13 174.348 0.004 . 1 . . . . 38 VAL CO . 11513 1 131 . 1 1 38 38 VAL CA C 13 61.633 0.041 . 1 . . . . 38 VAL CA . 11513 1 132 . 1 1 38 38 VAL CB C 13 35.833 0.092 . 1 . . . . 38 VAL CB . 11513 1 133 . 1 1 38 38 VAL N N 15 118.628 0.051 . 1 . . . . 38 VAL N . 11513 1 134 . 1 1 39 39 ASP H H 1 9.067 0.003 . 1 . . . . 39 ASP HN . 11513 1 135 . 1 1 39 39 ASP C C 13 173.603 0 . 1 . . . . 39 ASP CO . 11513 1 136 . 1 1 39 39 ASP CA C 13 51.931 0 . 1 . . . . 39 ASP CA . 11513 1 137 . 1 1 39 39 ASP CB C 13 43.643 0 . 1 . . . . 39 ASP CB . 11513 1 138 . 1 1 39 39 ASP N N 15 129.743 0.024 . 1 . . . . 39 ASP N . 11513 1 139 . 1 1 40 40 PRO C C 13 175.671 0 . 1 . . . . 40 PRO CO . 11513 1 140 . 1 1 40 40 PRO CA C 13 62.881 0 . 1 . . . . 40 PRO CA . 11513 1 141 . 1 1 40 40 PRO CB C 13 37.087 0 . 1 . . . . 40 PRO CB . 11513 1 142 . 1 1 41 41 GLN H H 1 8.102 0.003 . 1 . . . . 41 GLN HN . 11513 1 143 . 1 1 41 41 GLN C C 13 172.758 0.006 . 1 . . . . 41 GLN CO . 11513 1 144 . 1 1 41 41 GLN CA C 13 53.975 0.024 . 1 . . . . 41 GLN CA . 11513 1 145 . 1 1 41 41 GLN CB C 13 30.91 0.002 . 1 . . . . 41 GLN CB . 11513 1 146 . 1 1 41 41 GLN N N 15 111.995 0.023 . 1 . . . . 41 GLN N . 11513 1 147 . 1 1 42 42 TRP H H 1 9.05 0.008 . 1 . . . . 42 TRP HN . 11513 1 148 . 1 1 42 42 TRP C C 13 173.146 0.014 . 1 . . . . 42 TRP CO . 11513 1 149 . 1 1 42 42 TRP CA C 13 54.13 0.094 . 1 . . . . 42 TRP CA . 11513 1 150 . 1 1 42 42 TRP CB C 13 33.663 0.06 . 1 . . . . 42 TRP CB . 11513 1 151 . 1 1 42 42 TRP N N 15 113.546 0.049 . 1 . . . . 42 TRP N . 11513 1 152 . 1 1 43 43 ILE H H 1 8.607 0.003 . 1 . . . . 43 ILE HN . 11513 1 153 . 1 1 43 43 ILE C C 13 172.744 0.014 . 1 . . . . 43 ILE CO . 11513 1 154 . 1 1 43 43 ILE CA C 13 59.17 0.053 . 1 . . . . 43 ILE CA . 11513 1 155 . 1 1 43 43 ILE CB C 13 39.802 0.036 . 1 . . . . 43 ILE CB . 11513 1 156 . 1 1 43 43 ILE N N 15 116.122 0.086 . 1 . . . . 43 ILE N . 11513 1 157 . 1 1 44 44 TYR H H 1 9.762 0.003 . 1 . . . . 44 TYR HN . 11513 1 158 . 1 1 44 44 TYR C C 13 171.185 0.009 . 1 . . . . 44 TYR CO . 11513 1 159 . 1 1 44 44 TYR CA C 13 55.147 0.057 . 1 . . . . 44 TYR CA . 11513 1 160 . 1 1 44 44 TYR CB C 13 44.283 0.061 . 1 . . . . 44 TYR CB . 11513 1 161 . 1 1 44 44 TYR N N 15 124.355 0.041 . 1 . . . . 44 TYR N . 11513 1 162 . 1 1 45 45 VAL H H 1 8.673 0.003 . 1 . . . . 45 VAL HN . 11513 1 163 . 1 1 45 45 VAL C C 13 172.073 0.005 . 1 . . . . 45 VAL CO . 11513 1 164 . 1 1 45 45 VAL CA C 13 57.491 0.056 . 1 . . . . 45 VAL CA . 11513 1 165 . 1 1 45 45 VAL CB C 13 34.294 0.094 . 1 . . . . 45 VAL CB . 11513 1 166 . 1 1 45 45 VAL N N 15 117.388 0.05 . 1 . . . . 45 VAL N . 11513 1 167 . 1 1 46 46 ASN H H 1 7.989 0.004 . 1 . . . . 46 ASN HN . 11513 1 168 . 1 1 46 46 ASN C C 13 175.496 0.001 . 1 . . . . 46 ASN CO . 11513 1 169 . 1 1 46 46 ASN CA C 13 50.47 0.095 . 1 . . . . 46 ASN CA . 11513 1 170 . 1 1 46 46 ASN CB C 13 38.903 0.082 . 1 . . . . 46 ASN CB . 11513 1 171 . 1 1 46 46 ASN N N 15 124.339 0.033 . 1 . . . . 46 ASN N . 11513 1 172 . 1 1 47 47 LEU H H 1 9.405 0.007 . 1 . . . . 47 LEU HN . 11513 1 173 . 1 1 47 47 LEU C C 13 178.394 0.002 . 1 . . . . 47 LEU CO . 11513 1 174 . 1 1 47 47 LEU CA C 13 56.183 0.034 . 1 . . . . 47 LEU CA . 11513 1 175 . 1 1 47 47 LEU CB C 13 41.046 0.022 . 1 . . . . 47 LEU CB . 11513 1 176 . 1 1 47 47 LEU N N 15 122.342 0.026 . 1 . . . . 47 LEU N . 11513 1 177 . 1 1 48 48 GLY H H 1 8.761 0.003 . 1 . . . . 48 GLY HN . 11513 1 178 . 1 1 48 48 GLY C C 13 172.937 0.002 . 1 . . . . 48 GLY CO . 11513 1 179 . 1 1 48 48 GLY CA C 13 45.678 0.014 . 1 . . . . 48 GLY CA . 11513 1 180 . 1 1 48 48 GLY N N 15 108.768 0.019 . 1 . . . . 48 GLY N . 11513 1 181 . 1 1 49 49 SER H H 1 7.401 0.003 . 1 . . . . 49 SER HN . 11513 1 182 . 1 1 49 49 SER C C 13 172.611 0.005 . 1 . . . . 49 SER CO . 11513 1 183 . 1 1 49 49 SER CA C 13 56.52 0.027 . 1 . . . . 49 SER CA . 11513 1 184 . 1 1 49 49 SER CB C 13 63.937 0.059 . 1 . . . . 49 SER CB . 11513 1 185 . 1 1 49 49 SER N N 15 111.946 0.052 . 1 . . . . 49 SER N . 11513 1 186 . 1 1 50 50 SER H H 1 8.606 0.004 . 1 . . . . 50 SER HN . 11513 1 187 . 1 1 50 50 SER C C 13 174.111 0.011 . 1 . . . . 50 SER CO . 11513 1 188 . 1 1 50 50 SER CA C 13 60.114 0 . 1 . . . . 50 SER CA . 11513 1 189 . 1 1 50 50 SER CB C 13 62.274 0.071 . 1 . . . . 50 SER CB . 11513 1 190 . 1 1 50 50 SER N N 15 116.41 0.056 . 1 . . . . 50 SER N . 11513 1 191 . 1 1 51 51 GLN H H 1 8.871 0.002 . 1 . . . . 51 GLN HN . 11513 1 192 . 1 1 51 51 GLN C C 13 174.06 0.014 . 1 . . . . 51 GLN CO . 11513 1 193 . 1 1 51 51 GLN CA C 13 53.793 0.034 . 1 . . . . 51 GLN CA . 11513 1 194 . 1 1 51 51 GLN CB C 13 32.871 0 . 1 . . . . 51 GLN CB . 11513 1 195 . 1 1 51 51 GLN N N 15 125.986 0.033 . 1 . . . . 51 GLN N . 11513 1 196 . 1 1 52 52 THR H H 1 8.434 0.002 . 1 . . . . 52 THR HN . 11513 1 197 . 1 1 52 52 THR C C 13 173.583 0.013 . 1 . . . . 52 THR CO . 11513 1 198 . 1 1 52 52 THR CA C 13 63.904 0.088 . 1 . . . . 52 THR CA . 11513 1 199 . 1 1 52 52 THR CB C 13 68.853 0.046 . 1 . . . . 52 THR CB . 11513 1 200 . 1 1 52 52 THR N N 15 118.133 0.031 . 1 . . . . 52 THR N . 11513 1 201 . 1 1 53 53 VAL H H 1 9.053 0.004 . 1 . . . . 53 VAL HN . 11513 1 202 . 1 1 53 53 VAL C C 13 174.359 0.004 . 1 . . . . 53 VAL CO . 11513 1 203 . 1 1 53 53 VAL CA C 13 59.937 0.09 . 1 . . . . 53 VAL CA . 11513 1 204 . 1 1 53 53 VAL CB C 13 35.766 0.056 . 1 . . . . 53 VAL CB . 11513 1 205 . 1 1 53 53 VAL N N 15 121.789 0.066 . 1 . . . . 53 VAL N . 11513 1 206 . 1 1 54 54 ASN H H 1 9.339 0.006 . 1 . . . . 54 ASN HN . 11513 1 207 . 1 1 54 54 ASN C C 13 172.517 0.012 . 1 . . . . 54 ASN CO . 11513 1 208 . 1 1 54 54 ASN CA C 13 52.13 0.099 . 1 . . . . 54 ASN CA . 11513 1 209 . 1 1 54 54 ASN CB C 13 40.372 0.01 . 1 . . . . 54 ASN CB . 11513 1 210 . 1 1 54 54 ASN N N 15 119.227 0.023 . 1 . . . . 54 ASN N . 11513 1 211 . 1 1 55 55 ARG H H 1 7.531 0.004 . 1 . . . . 55 ARG HN . 11513 1 212 . 1 1 55 55 ARG C C 13 174.296 0.005 . 1 . . . . 55 ARG CO . 11513 1 213 . 1 1 55 55 ARG CA C 13 54.88 0.019 . 1 . . . . 55 ARG CA . 11513 1 214 . 1 1 55 55 ARG CB C 13 33.261 0.049 . 1 . . . . 55 ARG CB . 11513 1 215 . 1 1 55 55 ARG N N 15 120.244 0.033 . 1 . . . . 55 ARG N . 11513 1 216 . 1 1 56 56 VAL H H 1 9.266 0.003 . 1 . . . . 56 VAL HN . 11513 1 217 . 1 1 56 56 VAL C C 13 172.942 0 . 1 . . . . 56 VAL CO . 11513 1 218 . 1 1 56 56 VAL CA C 13 59.921 0 . 1 . . . . 56 VAL CA . 11513 1 219 . 1 1 56 56 VAL CB C 13 37.124 0 . 1 . . . . 56 VAL CB . 11513 1 220 . 1 1 56 56 VAL N N 15 126.125 0.035 . 1 . . . . 56 VAL N . 11513 1 221 . 1 1 57 57 LYS C C 13 174.306 0 . 1 . . . . 57 LYS CO . 11513 1 222 . 1 1 57 57 LYS CA C 13 54.338 0 . 1 . . . . 57 LYS CA . 11513 1 223 . 1 1 57 57 LYS CB C 13 36.124 0 . 1 . . . . 57 LYS CB . 11513 1 224 . 1 1 58 58 LEU H H 1 9.223 0.007 . 1 . . . . 58 LEU HN . 11513 1 225 . 1 1 58 58 LEU C C 13 173.758 0 . 1 . . . . 58 LEU CO . 11513 1 226 . 1 1 58 58 LEU CA C 13 52.434 0.036 . 1 . . . . 58 LEU CA . 11513 1 227 . 1 1 58 58 LEU CB C 13 42.634 0.002 . 1 . . . . 58 LEU CB . 11513 1 228 . 1 1 58 58 LEU N N 15 126.473 0 . 1 . . . . 58 LEU N . 11513 1 229 . 1 1 59 59 ASN H H 1 8.184 0.008 . 1 . . . . 59 ASN HN . 11513 1 230 . 1 1 59 59 ASN C C 13 174.691 0.002 . 1 . . . . 59 ASN CO . 11513 1 231 . 1 1 59 59 ASN CA C 13 50.888 0 . 1 . . . . 59 ASN CA . 11513 1 232 . 1 1 59 59 ASN CB C 13 38.422 0.015 . 1 . . . . 59 ASN CB . 11513 1 233 . 1 1 59 59 ASN N N 15 120.883 0.097 . 1 . . . . 59 ASN N . 11513 1 234 . 1 1 60 60 TRP H H 1 8.702 0.004 . 1 . . . . 60 TRP HN . 11513 1 235 . 1 1 60 60 TRP C C 13 176.954 0.032 . 1 . . . . 60 TRP CO . 11513 1 236 . 1 1 60 60 TRP CA C 13 58.564 0.017 . 1 . . . . 60 TRP CA . 11513 1 237 . 1 1 60 60 TRP CB C 13 30.006 0.077 . 1 . . . . 60 TRP CB . 11513 1 238 . 1 1 60 60 TRP N N 15 124.169 0.018 . 1 . . . . 60 TRP N . 11513 1 239 . 1 1 61 61 GLU H H 1 7.773 0.004 . 1 . . . . 61 GLU HN . 11513 1 240 . 1 1 61 61 GLU C C 13 175.736 0.011 . 1 . . . . 61 GLU CO . 11513 1 241 . 1 1 61 61 GLU CA C 13 55.591 0.008 . 1 . . . . 61 GLU CA . 11513 1 242 . 1 1 61 61 GLU CB C 13 26.876 0.053 . 1 . . . . 61 GLU CB . 11513 1 243 . 1 1 61 61 GLU N N 15 122.488 0.052 . 1 . . . . 61 GLU N . 11513 1 244 . 1 1 62 62 ALA H H 1 6.949 0.005 . 1 . . . . 62 ALA HN . 11513 1 245 . 1 1 62 62 ALA C C 13 177.583 0.013 . 1 . . . . 62 ALA CO . 11513 1 246 . 1 1 62 62 ALA CA C 13 55.406 0 . 1 . . . . 62 ALA CA . 11513 1 247 . 1 1 62 62 ALA CB C 13 18.391 0.051 . 1 . . . . 62 ALA CB . 11513 1 248 . 1 1 62 62 ALA N N 15 120.838 0.057 . 1 . . . . 62 ALA N . 11513 1 249 . 1 1 63 63 ALA H H 1 7.948 0.011 . 1 . . . . 63 ALA HN . 11513 1 250 . 1 1 63 63 ALA C C 13 173.746 0.024 . 1 . . . . 63 ALA CO . 11513 1 251 . 1 1 63 63 ALA CA C 13 50.527 0.028 . 1 . . . . 63 ALA CA . 11513 1 252 . 1 1 63 63 ALA CB C 13 16.054 0.081 . 1 . . . . 63 ALA CB . 11513 1 253 . 1 1 63 63 ALA N N 15 118.969 0.03 . 1 . . . . 63 ALA N . 11513 1 254 . 1 1 64 64 TYR H H 1 7.022 0.003 . 1 . . . . 64 TYR HN . 11513 1 255 . 1 1 64 64 TYR C C 13 175.646 0 . 1 . . . . 64 TYR CO . 11513 1 256 . 1 1 64 64 TYR CA C 13 54.979 0 . 1 . . . . 64 TYR CA . 11513 1 257 . 1 1 64 64 TYR CB C 13 39.938 0 . 1 . . . . 64 TYR CB . 11513 1 258 . 1 1 64 64 TYR N N 15 117.605 0.037 . 1 . . . . 64 TYR N . 11513 1 259 . 1 1 65 65 ALA C C 13 175.126 0 . 1 . . . . 65 ALA CO . 11513 1 260 . 1 1 65 65 ALA CA C 13 50.191 0 . 1 . . . . 65 ALA CA . 11513 1 261 . 1 1 65 65 ALA CB C 13 20.875 0 . 1 . . . . 65 ALA CB . 11513 1 262 . 1 1 66 66 SER H H 1 8.588 0.005 . 1 . . . . 66 SER HN . 11513 1 263 . 1 1 66 66 SER C C 13 175.71 0 . 1 . . . . 66 SER CO . 11513 1 264 . 1 1 66 66 SER CA C 13 58.656 0 . 1 . . . . 66 SER CA . 11513 1 265 . 1 1 66 66 SER CB C 13 64.072 0.09 . 1 . . . . 66 SER CB . 11513 1 266 . 1 1 66 66 SER N N 15 119.772 0.014 . 1 . . . . 66 SER N . 11513 1 267 . 1 1 67 67 SER H H 1 7.701 0.004 . 1 . . . . 67 SER HN . 11513 1 268 . 1 1 67 67 SER C C 13 173.413 0.006 . 1 . . . . 67 SER CO . 11513 1 269 . 1 1 67 67 SER CA C 13 57.485 0.078 . 1 . . . . 67 SER CA . 11513 1 270 . 1 1 67 67 SER CB C 13 64.92 0.004 . 1 . . . . 67 SER CB . 11513 1 271 . 1 1 67 67 SER N N 15 115.666 0.032 . 1 . . . . 67 SER N . 11513 1 272 . 1 1 68 68 TYR H H 1 8.172 0.004 . 1 . . . . 68 TYR HN . 11513 1 273 . 1 1 68 68 TYR C C 13 172.662 0.007 . 1 . . . . 68 TYR CO . 11513 1 274 . 1 1 68 68 TYR CA C 13 56.961 0.005 . 1 . . . . 68 TYR CA . 11513 1 275 . 1 1 68 68 TYR CB C 13 39.713 0.013 . 1 . . . . 68 TYR CB . 11513 1 276 . 1 1 68 68 TYR N N 15 120.469 0.044 . 1 . . . . 68 TYR N . 11513 1 277 . 1 1 69 69 THR H H 1 9.291 0.007 . 1 . . . . 69 THR HN . 11513 1 278 . 1 1 69 69 THR C C 13 175.205 0.015 . 1 . . . . 69 THR CO . 11513 1 279 . 1 1 69 69 THR CA C 13 58.604 0.012 . 1 . . . . 69 THR CA . 11513 1 280 . 1 1 69 69 THR CB C 13 73.178 0.034 . 1 . . . . 69 THR CB . 11513 1 281 . 1 1 69 69 THR N N 15 107.103 0.011 . 1 . . . . 69 THR N . 11513 1 282 . 1 1 70 70 ILE H H 1 8.61 0.004 . 1 . . . . 70 ILE HN . 11513 1 283 . 1 1 70 70 ILE C C 13 175.816 0.001 . 1 . . . . 70 ILE CO . 11513 1 284 . 1 1 70 70 ILE CA C 13 59.337 0.038 . 1 . . . . 70 ILE CA . 11513 1 285 . 1 1 70 70 ILE CB C 13 38.656 0.09 . 1 . . . . 70 ILE CB . 11513 1 286 . 1 1 70 70 ILE N N 15 118.5 0.013 . 1 . . . . 70 ILE N . 11513 1 287 . 1 1 71 71 GLN H H 1 9.677 0.004 . 1 . . . . 71 GLN HN . 11513 1 288 . 1 1 71 71 GLN C C 13 174.829 0.002 . 1 . . . . 71 GLN CO . 11513 1 289 . 1 1 71 71 GLN CA C 13 52.763 0.013 . 1 . . . . 71 GLN CA . 11513 1 290 . 1 1 71 71 GLN CB C 13 34.66 0.055 . 1 . . . . 71 GLN CB . 11513 1 291 . 1 1 71 71 GLN N N 15 125.778 0.02 . 1 . . . . 71 GLN N . 11513 1 292 . 1 1 72 72 VAL H H 1 9.325 0.004 . 1 . . . . 72 VAL HN . 11513 1 293 . 1 1 72 72 VAL C C 13 175.071 0.004 . 1 . . . . 72 VAL CO . 11513 1 294 . 1 1 72 72 VAL CA C 13 58.188 0.085 . 1 . . . . 72 VAL CA . 11513 1 295 . 1 1 72 72 VAL CB C 13 35.15 0.013 . 1 . . . . 72 VAL CB . 11513 1 296 . 1 1 72 72 VAL N N 15 111.607 0.057 . 1 . . . . 72 VAL N . 11513 1 297 . 1 1 73 73 SER H H 1 8.582 0.007 . 1 . . . . 73 SER HN . 11513 1 298 . 1 1 73 73 SER C C 13 174.943 0.046 . 1 . . . . 73 SER CO . 11513 1 299 . 1 1 73 73 SER CA C 13 56.697 0.093 . 1 . . . . 73 SER CA . 11513 1 300 . 1 1 73 73 SER CB C 13 65.363 0.083 . 1 . . . . 73 SER CB . 11513 1 301 . 1 1 73 73 SER N N 15 113.716 0.042 . 1 . . . . 73 SER N . 11513 1 302 . 1 1 74 74 ASN H H 1 9.48 0.003 . 1 . . . . 74 ASN HN . 11513 1 303 . 1 1 74 74 ASN C C 13 174.198 0 . 1 . . . . 74 ASN CO . 11513 1 304 . 1 1 74 74 ASN CA C 13 52.056 0 . 1 . . . . 74 ASN CA . 11513 1 305 . 1 1 74 74 ASN CB C 13 39.914 0.005 . 1 . . . . 74 ASN CB . 11513 1 306 . 1 1 74 74 ASN N N 15 129.583 0.022 . 1 . . . . 74 ASN N . 11513 1 307 . 1 1 75 75 ASP H H 1 7.851 0.003 . 1 . . . . 75 ASP HN . 11513 1 308 . 1 1 75 75 ASP C C 13 174.557 0.007 . 1 . . . . 75 ASP CO . 11513 1 309 . 1 1 75 75 ASP CA C 13 55.556 0.016 . 1 . . . . 75 ASP CA . 11513 1 310 . 1 1 75 75 ASP CB C 13 41.4 0.001 . 1 . . . . 75 ASP CB . 11513 1 311 . 1 1 75 75 ASP N N 15 121.851 0.024 . 1 . . . . 75 ASP N . 11513 1 312 . 1 1 76 76 SER H H 1 8.271 0.003 . 1 . . . . 76 SER HN . 11513 1 313 . 1 1 76 76 SER C C 13 176.431 0.009 . 1 . . . . 76 SER CO . 11513 1 314 . 1 1 76 76 SER CA C 13 59.86 0.011 . 1 . . . . 76 SER CA . 11513 1 315 . 1 1 76 76 SER CB C 13 63.405 0.038 . 1 . . . . 76 SER CB . 11513 1 316 . 1 1 76 76 SER N N 15 113.142 0.024 . 1 . . . . 76 SER N . 11513 1 317 . 1 1 77 77 GLY H H 1 8.026 0.002 . 1 . . . . 77 GLY HN . 11513 1 318 . 1 1 77 77 GLY C C 13 173.3 0.003 . 1 . . . . 77 GLY CO . 11513 1 319 . 1 1 77 77 GLY CA C 13 43.67 0.083 . 1 . . . . 77 GLY CA . 11513 1 320 . 1 1 77 77 GLY N N 15 111.723 0.043 . 1 . . . . 77 GLY N . 11513 1 321 . 1 1 78 78 THR H H 1 8.289 0.002 . 1 . . . . 78 THR HN . 11513 1 322 . 1 1 78 78 THR C C 13 172.827 0 . 1 . . . . 78 THR CO . 11513 1 323 . 1 1 78 78 THR CA C 13 60.908 0 . 1 . . . . 78 THR CA . 11513 1 324 . 1 1 78 78 THR CB C 13 69.382 0 . 1 . . . . 78 THR CB . 11513 1 325 . 1 1 78 78 THR N N 15 121.431 0.035 . 1 . . . . 78 THR N . 11513 1 326 . 1 1 80 80 THR C C 13 172.851 0 . 1 . . . . 80 THR CO . 11513 1 327 . 1 1 80 80 THR CA C 13 61.924 0 . 1 . . . . 80 THR CA . 11513 1 328 . 1 1 80 80 THR CB C 13 70.806 0 . 1 . . . . 80 THR CB . 11513 1 329 . 1 1 81 81 ASN H H 1 8.962 0.003 . 1 . . . . 81 ASN HN . 11513 1 330 . 1 1 81 81 ASN C C 13 173.447 0.006 . 1 . . . . 81 ASN CO . 11513 1 331 . 1 1 81 81 ASN CA C 13 52.878 0.063 . 1 . . . . 81 ASN CA . 11513 1 332 . 1 1 81 81 ASN CB C 13 38.596 0.004 . 1 . . . . 81 ASN CB . 11513 1 333 . 1 1 81 81 ASN N N 15 124.258 0.039 . 1 . . . . 81 ASN N . 11513 1 334 . 1 1 82 82 TRP H H 1 8.486 0.004 . 1 . . . . 82 TRP HN . 11513 1 335 . 1 1 82 82 TRP C C 13 176.371 0.001 . 1 . . . . 82 TRP CO . 11513 1 336 . 1 1 82 82 TRP CA C 13 55.146 0.004 . 1 . . . . 82 TRP CA . 11513 1 337 . 1 1 82 82 TRP CB C 13 32.132 0.021 . 1 . . . . 82 TRP CB . 11513 1 338 . 1 1 82 82 TRP N N 15 125.018 0.02 . 1 . . . . 82 TRP N . 11513 1 339 . 1 1 83 83 THR H H 1 9.665 0.002 . 1 . . . . 83 THR HN . 11513 1 340 . 1 1 83 83 THR C C 13 174.715 0.01 . 1 . . . . 83 THR CO . 11513 1 341 . 1 1 83 83 THR CA C 13 61.829 0.003 . 1 . . . . 83 THR CA . 11513 1 342 . 1 1 83 83 THR CB C 13 70.506 0.015 . 1 . . . . 83 THR CB . 11513 1 343 . 1 1 83 83 THR N N 15 121.227 0.028 . 1 . . . . 83 THR N . 11513 1 344 . 1 1 84 84 THR H H 1 9.465 0.002 . 1 . . . . 84 THR HN . 11513 1 345 . 1 1 84 84 THR C C 13 174.289 0.032 . 1 . . . . 84 THR CO . 11513 1 346 . 1 1 84 84 THR CA C 13 64.85 0 . 1 . . . . 84 THR CA . 11513 1 347 . 1 1 84 84 THR CB C 13 69.025 0 . 1 . . . . 84 THR CB . 11513 1 348 . 1 1 84 84 THR N N 15 127.433 0.062 . 1 . . . . 84 THR N . 11513 1 349 . 1 1 85 85 VAL H H 1 8.949 0.003 . 1 . . . . 85 VAL HN . 11513 1 350 . 1 1 85 85 VAL C C 13 174.619 0.007 . 1 . . . . 85 VAL CO . 11513 1 351 . 1 1 85 85 VAL CA C 13 60.112 0.048 . 1 . . . . 85 VAL CA . 11513 1 352 . 1 1 85 85 VAL CB C 13 32.802 0.016 . 1 . . . . 85 VAL CB . 11513 1 353 . 1 1 85 85 VAL N N 15 119.626 0.032 . 1 . . . . 85 VAL N . 11513 1 354 . 1 1 86 86 TYR H H 1 7.538 0.003 . 1 . . . . 86 TYR HN . 11513 1 355 . 1 1 86 86 TYR C C 13 172.28 0.004 . 1 . . . . 86 TYR CO . 11513 1 356 . 1 1 86 86 TYR CA C 13 58.617 0.051 . 1 . . . . 86 TYR CA . 11513 1 357 . 1 1 86 86 TYR CB C 13 41.949 0.063 . 1 . . . . 86 TYR CB . 11513 1 358 . 1 1 86 86 TYR N N 15 121.93 0.037 . 1 . . . . 86 TYR N . 11513 1 359 . 1 1 87 87 THR H H 1 7.38 0.004 . 1 . . . . 87 THR HN . 11513 1 360 . 1 1 87 87 THR C C 13 171.195 0.008 . 1 . . . . 87 THR CO . 11513 1 361 . 1 1 87 87 THR CA C 13 60.372 0.076 . 1 . . . . 87 THR CA . 11513 1 362 . 1 1 87 87 THR CB C 13 71.117 0.024 . 1 . . . . 87 THR CB . 11513 1 363 . 1 1 87 87 THR N N 15 123.11 0.027 . 1 . . . . 87 THR N . 11513 1 364 . 1 1 88 88 THR H H 1 8.042 0.004 . 1 . . . . 88 THR HN . 11513 1 365 . 1 1 88 88 THR C C 13 173.104 0.008 . 1 . . . . 88 THR CO . 11513 1 366 . 1 1 88 88 THR CA C 13 59.886 0.026 . 1 . . . . 88 THR CA . 11513 1 367 . 1 1 88 88 THR CB C 13 69.806 0.045 . 1 . . . . 88 THR CB . 11513 1 368 . 1 1 88 88 THR N N 15 117.93 0.042 . 1 . . . . 88 THR N . 11513 1 369 . 1 1 89 89 THR H H 1 8.465 0.003 . 1 . . . . 89 THR HN . 11513 1 370 . 1 1 89 89 THR C C 13 176.273 0.008 . 1 . . . . 89 THR CO . 11513 1 371 . 1 1 89 89 THR CA C 13 61.77 0.021 . 1 . . . . 89 THR CA . 11513 1 372 . 1 1 89 89 THR CB C 13 69.261 0.022 . 1 . . . . 89 THR CB . 11513 1 373 . 1 1 89 89 THR N N 15 116.854 0.035 . 1 . . . . 89 THR N . 11513 1 374 . 1 1 90 90 THR H H 1 8.863 0.007 . 1 . . . . 90 THR HN . 11513 1 375 . 1 1 90 90 THR C C 13 175.031 0.011 . 1 . . . . 90 THR CO . 11513 1 376 . 1 1 90 90 THR CA C 13 59.622 0.077 . 1 . . . . 90 THR CA . 11513 1 377 . 1 1 90 90 THR CB C 13 68.009 0.044 . 1 . . . . 90 THR CB . 11513 1 378 . 1 1 90 90 THR N N 15 116.159 0.03 . 1 . . . . 90 THR N . 11513 1 379 . 1 1 91 91 GLY H H 1 9.53 0.003 . 1 . . . . 91 GLY HN . 11513 1 380 . 1 1 91 91 GLY C C 13 173.52 0 . 1 . . . . 91 GLY CO . 11513 1 381 . 1 1 91 91 GLY CA C 13 46.638 0 . 1 . . . . 91 GLY CA . 11513 1 382 . 1 1 91 91 GLY N N 15 113.868 0.027 . 1 . . . . 91 GLY N . 11513 1 383 . 1 1 92 92 ASP C C 13 175.844 0 . 1 . . . . 92 ASP CO . 11513 1 384 . 1 1 92 92 ASP CA C 13 51.691 0 . 1 . . . . 92 ASP CA . 11513 1 385 . 1 1 92 92 ASP CB C 13 40.582 0 . 1 . . . . 92 ASP CB . 11513 1 386 . 1 1 93 93 GLY H H 1 8.541 0.005 . 1 . . . . 93 GLY HN . 11513 1 387 . 1 1 93 93 GLY C C 13 173.489 0.008 . 1 . . . . 93 GLY CO . 11513 1 388 . 1 1 93 93 GLY CA C 13 44.404 0.014 . 1 . . . . 93 GLY CA . 11513 1 389 . 1 1 93 93 GLY N N 15 112.245 0.054 . 1 . . . . 93 GLY N . 11513 1 390 . 1 1 94 94 GLY H H 1 8.792 0.003 . 1 . . . . 94 GLY HN . 11513 1 391 . 1 1 94 94 GLY C C 13 172.786 0 . 1 . . . . 94 GLY CO . 11513 1 392 . 1 1 94 94 GLY CA C 13 45.907 0.004 . 1 . . . . 94 GLY CA . 11513 1 393 . 1 1 94 94 GLY N N 15 109.602 0.022 . 1 . . . . 94 GLY N . 11513 1 394 . 1 1 95 95 ILE H H 1 8.151 0.009 . 1 . . . . 95 ILE HN . 11513 1 395 . 1 1 95 95 ILE C C 13 177.274 0.003 . 1 . . . . 95 ILE CO . 11513 1 396 . 1 1 95 95 ILE CA C 13 59.685 0.055 . 1 . . . . 95 ILE CA . 11513 1 397 . 1 1 95 95 ILE CB C 13 37.295 0.046 . 1 . . . . 95 ILE CB . 11513 1 398 . 1 1 95 95 ILE N N 15 122.485 0.063 . 1 . . . . 95 ILE N . 11513 1 399 . 1 1 96 96 ASP H H 1 9.287 0.005 . 1 . . . . 96 ASP HN . 11513 1 400 . 1 1 96 96 ASP C C 13 172.941 0.023 . 1 . . . . 96 ASP CO . 11513 1 401 . 1 1 96 96 ASP CA C 13 52.968 0.056 . 1 . . . . 96 ASP CA . 11513 1 402 . 1 1 96 96 ASP CB C 13 42.404 0.008 . 1 . . . . 96 ASP CB . 11513 1 403 . 1 1 96 96 ASP N N 15 130.798 0.02 . 1 . . . . 96 ASP N . 11513 1 404 . 1 1 97 97 ASP H H 1 8.813 0.005 . 1 . . . . 97 ASP HN . 11513 1 405 . 1 1 97 97 ASP C C 13 174.674 0.009 . 1 . . . . 97 ASP CO . 11513 1 406 . 1 1 97 97 ASP CA C 13 53.211 0.066 . 1 . . . . 97 ASP CA . 11513 1 407 . 1 1 97 97 ASP CB C 13 41.717 0.095 . 1 . . . . 97 ASP CB . 11513 1 408 . 1 1 97 97 ASP N N 15 126.069 0.054 . 1 . . . . 97 ASP N . 11513 1 409 . 1 1 98 98 ILE H H 1 9.153 0.007 . 1 . . . . 98 ILE HN . 11513 1 410 . 1 1 98 98 ILE C C 13 174.576 0.016 . 1 . . . . 98 ILE CO . 11513 1 411 . 1 1 98 98 ILE CA C 13 59.82 0.041 . 1 . . . . 98 ILE CA . 11513 1 412 . 1 1 98 98 ILE CB C 13 39.84 0.071 . 1 . . . . 98 ILE CB . 11513 1 413 . 1 1 98 98 ILE N N 15 127.952 0.048 . 1 . . . . 98 ILE N . 11513 1 414 . 1 1 99 99 THR H H 1 8.145 0.003 . 1 . . . . 99 THR HN . 11513 1 415 . 1 1 99 99 THR C C 13 173.448 0.041 . 1 . . . . 99 THR CO . 11513 1 416 . 1 1 99 99 THR CA C 13 60.408 0 . 1 . . . . 99 THR CA . 11513 1 417 . 1 1 99 99 THR CB C 13 70.704 0.062 . 1 . . . . 99 THR CB . 11513 1 418 . 1 1 99 99 THR N N 15 120.031 0.051 . 1 . . . . 99 THR N . 11513 1 419 . 1 1 100 100 PHE H H 1 8.032 0.009 . 1 . . . . 100 PHE HN . 11513 1 420 . 1 1 100 100 PHE C C 13 174.643 0.002 . 1 . . . . 100 PHE CO . 11513 1 421 . 1 1 100 100 PHE CA C 13 54.895 0.028 . 1 . . . . 100 PHE CA . 11513 1 422 . 1 1 100 100 PHE CB C 13 40.845 0.041 . 1 . . . . 100 PHE CB . 11513 1 423 . 1 1 100 100 PHE N N 15 121.441 0.055 . 1 . . . . 100 PHE N . 11513 1 424 . 1 1 101 101 THR H H 1 8.547 0.003 . 1 . . . . 101 THR HN . 11513 1 425 . 1 1 101 101 THR C C 13 174.508 0.049 . 1 . . . . 101 THR CO . 11513 1 426 . 1 1 101 101 THR CA C 13 64.435 0.034 . 1 . . . . 101 THR CA . 11513 1 427 . 1 1 101 101 THR CB C 13 69.085 0.051 . 1 . . . . 101 THR CB . 11513 1 428 . 1 1 101 101 THR N N 15 116.133 0.034 . 1 . . . . 101 THR N . 11513 1 429 . 1 1 102 102 ALA H H 1 8.443 0.003 . 1 . . . . 102 ALA HN . 11513 1 430 . 1 1 102 102 ALA C C 13 177.813 0 . 1 . . . . 102 ALA CO . 11513 1 431 . 1 1 102 102 ALA CA C 13 53.141 0.06 . 1 . . . . 102 ALA CA . 11513 1 432 . 1 1 102 102 ALA CB C 13 19.124 0.029 . 1 . . . . 102 ALA CB . 11513 1 433 . 1 1 102 102 ALA N N 15 128.039 0.037 . 1 . . . . 102 ALA N . 11513 1 434 . 1 1 103 103 ARG H H 1 8.82 0.002 . 1 . . . . 103 ARG HN . 11513 1 435 . 1 1 103 103 ARG C C 13 174.649 0.004 . 1 . . . . 103 ARG CO . 11513 1 436 . 1 1 103 103 ARG CA C 13 53.384 0.022 . 1 . . . . 103 ARG CA . 11513 1 437 . 1 1 103 103 ARG CB C 13 34.342 0.065 . 1 . . . . 103 ARG CB . 11513 1 438 . 1 1 103 103 ARG N N 15 118.936 0.026 . 1 . . . . 103 ARG N . 11513 1 439 . 1 1 104 104 THR H H 1 8.381 0.003 . 1 . . . . 104 THR HN . 11513 1 440 . 1 1 104 104 THR C C 13 173.769 0.008 . 1 . . . . 104 THR CO . 11513 1 441 . 1 1 104 104 THR CA C 13 61.892 0.01 . 1 . . . . 104 THR CA . 11513 1 442 . 1 1 104 104 THR CB C 13 69.05 0.021 . 1 . . . . 104 THR CB . 11513 1 443 . 1 1 104 104 THR N N 15 116.69 0.023 . 1 . . . . 104 THR N . 11513 1 444 . 1 1 105 105 ALA H H 1 9.463 0.003 . 1 . . . . 105 ALA HN . 11513 1 445 . 1 1 105 105 ALA C C 13 174.214 0.014 . 1 . . . . 105 ALA CO . 11513 1 446 . 1 1 105 105 ALA CA C 13 52.194 0.017 . 1 . . . . 105 ALA CA . 11513 1 447 . 1 1 105 105 ALA CB C 13 23.398 0.022 . 1 . . . . 105 ALA CB . 11513 1 448 . 1 1 105 105 ALA N N 15 128.117 0.051 . 1 . . . . 105 ALA N . 11513 1 449 . 1 1 106 106 LYS H H 1 8.348 0.005 . 1 . . . . 106 LYS HN . 11513 1 450 . 1 1 106 106 LYS C C 13 173.105 0.008 . 1 . . . . 106 LYS CO . 11513 1 451 . 1 1 106 106 LYS CA C 13 56.331 0 . 1 . . . . 106 LYS CA . 11513 1 452 . 1 1 106 106 LYS CB C 13 35.601 0.013 . 1 . . . . 106 LYS CB . 11513 1 453 . 1 1 106 106 LYS N N 15 120.203 0.068 . 1 . . . . 106 LYS N . 11513 1 454 . 1 1 107 107 TYR H H 1 8.213 0.002 . 1 . . . . 107 TYR HN . 11513 1 455 . 1 1 107 107 TYR C C 13 176.398 0.004 . 1 . . . . 107 TYR CO . 11513 1 456 . 1 1 107 107 TYR CA C 13 54.628 0.002 . 1 . . . . 107 TYR CA . 11513 1 457 . 1 1 107 107 TYR CB C 13 42.889 0.055 . 1 . . . . 107 TYR CB . 11513 1 458 . 1 1 107 107 TYR N N 15 113.478 0.032 . 1 . . . . 107 TYR N . 11513 1 459 . 1 1 108 108 VAL H H 1 8.133 0.004 . 1 . . . . 108 VAL HN . 11513 1 460 . 1 1 108 108 VAL C C 13 173.516 0.008 . 1 . . . . 108 VAL CO . 11513 1 461 . 1 1 108 108 VAL CA C 13 61.186 0 . 1 . . . . 108 VAL CA . 11513 1 462 . 1 1 108 108 VAL CB C 13 34.253 0.091 . 1 . . . . 108 VAL CB . 11513 1 463 . 1 1 108 108 VAL N N 15 119.722 0.07 . 1 . . . . 108 VAL N . 11513 1 464 . 1 1 109 109 ARG H H 1 9.929 0.004 . 1 . . . . 109 ARG HN . 11513 1 465 . 1 1 109 109 ARG C C 13 174.866 0.005 . 1 . . . . 109 ARG CO . 11513 1 466 . 1 1 109 109 ARG CA C 13 54.242 0.081 . 1 . . . . 109 ARG CA . 11513 1 467 . 1 1 109 109 ARG CB C 13 38.252 0.086 . 1 . . . . 109 ARG CB . 11513 1 468 . 1 1 109 109 ARG N N 15 128.082 0.034 . 1 . . . . 109 ARG N . 11513 1 469 . 1 1 110 110 VAL H H 1 8.921 0.004 . 1 . . . . 110 VAL HN . 11513 1 470 . 1 1 110 110 VAL C C 13 173.812 0.001 . 1 . . . . 110 VAL CO . 11513 1 471 . 1 1 110 110 VAL CA C 13 61.581 0.034 . 1 . . . . 110 VAL CA . 11513 1 472 . 1 1 110 110 VAL CB C 13 33.206 0.082 . 1 . . . . 110 VAL CB . 11513 1 473 . 1 1 110 110 VAL N N 15 124.961 0.039 . 1 . . . . 110 VAL N . 11513 1 474 . 1 1 111 111 HIS H H 1 9.122 0.003 . 1 . . . . 111 HIS HN . 11513 1 475 . 1 1 111 111 HIS C C 13 173.275 0.006 . 1 . . . . 111 HIS CO . 11513 1 476 . 1 1 111 111 HIS CA C 13 55.691 0.042 . 1 . . . . 111 HIS CA . 11513 1 477 . 1 1 111 111 HIS CB C 13 31.391 0.018 . 1 . . . . 111 HIS CB . 11513 1 478 . 1 1 111 111 HIS N N 15 130.17 0.035 . 1 . . . . 111 HIS N . 11513 1 479 . 1 1 112 112 GLY H H 1 9.293 0.005 . 1 . . . . 112 GLY HN . 11513 1 480 . 1 1 112 112 GLY C C 13 171.201 0 . 1 . . . . 112 GLY CO . 11513 1 481 . 1 1 112 112 GLY CA C 13 44.605 0.067 . 1 . . . . 112 GLY CA . 11513 1 482 . 1 1 112 112 GLY N N 15 114.237 0.039 . 1 . . . . 112 GLY N . 11513 1 483 . 1 1 113 113 THR H H 1 8.195 0.006 . 1 . . . . 113 THR HN . 11513 1 484 . 1 1 113 113 THR C C 13 174.829 0.006 . 1 . . . . 113 THR CO . 11513 1 485 . 1 1 113 113 THR CA C 13 61.659 0.042 . 1 . . . . 113 THR CA . 11513 1 486 . 1 1 113 113 THR CB C 13 70.318 0.058 . 1 . . . . 113 THR CB . 11513 1 487 . 1 1 113 113 THR N N 15 109.204 0.021 . 1 . . . . 113 THR N . 11513 1 488 . 1 1 114 114 VAL H H 1 7.453 0.004 . 1 . . . . 114 VAL HN . 11513 1 489 . 1 1 114 114 VAL C C 13 176.215 0 . 1 . . . . 114 VAL CO . 11513 1 490 . 1 1 114 114 VAL CA C 13 61.53 0.01 . 1 . . . . 114 VAL CA . 11513 1 491 . 1 1 114 114 VAL CB C 13 35.202 0.036 . 1 . . . . 114 VAL CB . 11513 1 492 . 1 1 114 114 VAL N N 15 119.489 0.025 . 1 . . . . 114 VAL N . 11513 1 493 . 1 1 115 115 ARG H H 1 8.875 0.009 . 1 . . . . 115 ARG HN . 11513 1 494 . 1 1 115 115 ARG C C 13 176.788 0.003 . 1 . . . . 115 ARG CO . 11513 1 495 . 1 1 115 115 ARG CA C 13 55.786 0.076 . 1 . . . . 115 ARG CA . 11513 1 496 . 1 1 115 115 ARG CB C 13 32.701 0.021 . 1 . . . . 115 ARG CB . 11513 1 497 . 1 1 115 115 ARG N N 15 128.774 0.03 . 1 . . . . 115 ARG N . 11513 1 498 . 1 1 116 116 GLY H H 1 7.695 0.003 . 1 . . . . 116 GLY HN . 11513 1 499 . 1 1 116 116 GLY C C 13 171.916 0.008 . 1 . . . . 116 GLY CO . 11513 1 500 . 1 1 116 116 GLY CA C 13 43.882 0.016 . 1 . . . . 116 GLY CA . 11513 1 501 . 1 1 116 116 GLY N N 15 104.388 0.04 . 1 . . . . 116 GLY N . 11513 1 502 . 1 1 117 117 THR H H 1 7.03 0.004 . 1 . . . . 117 THR HN . 11513 1 503 . 1 1 117 117 THR C C 13 172.973 0 . 1 . . . . 117 THR CO . 11513 1 504 . 1 1 117 117 THR CA C 13 59.659 0 . 1 . . . . 117 THR CA . 11513 1 505 . 1 1 117 117 THR CB C 13 70.176 0 . 1 . . . . 117 THR CB . 11513 1 506 . 1 1 117 117 THR N N 15 109.674 0.042 . 1 . . . . 117 THR N . 11513 1 507 . 1 1 118 118 PRO C C 13 175.832 0 . 1 . . . . 118 PRO CO . 11513 1 508 . 1 1 118 118 PRO CA C 13 62.258 0 . 1 . . . . 118 PRO CA . 11513 1 509 . 1 1 118 118 PRO CB C 13 30.75 0 . 1 . . . . 118 PRO CB . 11513 1 510 . 1 1 119 119 TYR H H 1 7.205 0.004 . 1 . . . . 119 TYR HN . 11513 1 511 . 1 1 119 119 TYR C C 13 174.554 0.005 . 1 . . . . 119 TYR CO . 11513 1 512 . 1 1 119 119 TYR CA C 13 56.299 0.05 . 1 . . . . 119 TYR CA . 11513 1 513 . 1 1 119 119 TYR CB C 13 35.36 0.058 . 1 . . . . 119 TYR CB . 11513 1 514 . 1 1 119 119 TYR N N 15 120.387 0.028 . 1 . . . . 119 TYR N . 11513 1 515 . 1 1 120 120 GLY H H 1 8.154 0.003 . 1 . . . . 120 GLY HN . 11513 1 516 . 1 1 120 120 GLY C C 13 168.781 0 . 1 . . . . 120 GLY CO . 11513 1 517 . 1 1 120 120 GLY CA C 13 44.565 0.023 . 1 . . . . 120 GLY CA . 11513 1 518 . 1 1 120 120 GLY N N 15 115.752 0.059 . 1 . . . . 120 GLY N . 11513 1 519 . 1 1 121 121 TYR H H 1 7.665 0.001 . 1 . . . . 121 TYR HN . 11513 1 520 . 1 1 121 121 TYR C C 13 175.866 0.005 . 1 . . . . 121 TYR CO . 11513 1 521 . 1 1 121 121 TYR CA C 13 56.131 0 . 1 . . . . 121 TYR CA . 11513 1 522 . 1 1 121 121 TYR CB C 13 41.062 0.015 . 1 . . . . 121 TYR CB . 11513 1 523 . 1 1 121 121 TYR N N 15 121.225 0.048 . 1 . . . . 121 TYR N . 11513 1 524 . 1 1 122 122 SER H H 1 8.825 0.003 . 1 . . . . 122 SER HN . 11513 1 525 . 1 1 122 122 SER C C 13 172.648 0 . 1 . . . . 122 SER CO . 11513 1 526 . 1 1 122 122 SER CA C 13 56.31 0.03 . 1 . . . . 122 SER CA . 11513 1 527 . 1 1 122 122 SER CB C 13 63.284 0.023 . 1 . . . . 122 SER CB . 11513 1 528 . 1 1 122 122 SER N N 15 113.102 0.062 . 1 . . . . 122 SER N . 11513 1 529 . 1 1 123 123 LEU H H 1 7.563 0.003 . 1 . . . . 123 LEU HN . 11513 1 530 . 1 1 123 123 LEU C C 13 175.377 0 . 1 . . . . 123 LEU CO . 11513 1 531 . 1 1 123 123 LEU CA C 13 53.076 0.077 . 1 . . . . 123 LEU CA . 11513 1 532 . 1 1 123 123 LEU CB C 13 47.535 0.057 . 1 . . . . 123 LEU CB . 11513 1 533 . 1 1 123 123 LEU N N 15 126.036 0.029 . 1 . . . . 123 LEU N . 11513 1 534 . 1 1 124 124 TRP H H 1 8.873 0.003 . 1 . . . . 124 TRP HN . 11513 1 535 . 1 1 124 124 TRP C C 13 178.269 0.002 . 1 . . . . 124 TRP CO . 11513 1 536 . 1 1 124 124 TRP CA C 13 58.051 0.085 . 1 . . . . 124 TRP CA . 11513 1 537 . 1 1 124 124 TRP CB C 13 30.953 0.026 . 1 . . . . 124 TRP CB . 11513 1 538 . 1 1 124 124 TRP N N 15 122.336 0.023 . 1 . . . . 124 TRP N . 11513 1 539 . 1 1 125 125 GLU H H 1 7.431 0.003 . 1 . . . . 125 GLU HN . 11513 1 540 . 1 1 125 125 GLU C C 13 173.303 0.01 . 1 . . . . 125 GLU CO . 11513 1 541 . 1 1 125 125 GLU CA C 13 54.972 0.06 . 1 . . . . 125 GLU CA . 11513 1 542 . 1 1 125 125 GLU CB C 13 38.23 0.027 . 1 . . . . 125 GLU CB . 11513 1 543 . 1 1 125 125 GLU N N 15 115.523 0.056 . 1 . . . . 125 GLU N . 11513 1 544 . 1 1 126 126 PHE H H 1 8.453 0.008 . 1 . . . . 126 PHE HN . 11513 1 545 . 1 1 126 126 PHE C C 13 172.961 0.025 . 1 . . . . 126 PHE CO . 11513 1 546 . 1 1 126 126 PHE CA C 13 53.382 0.052 . 1 . . . . 126 PHE CA . 11513 1 547 . 1 1 126 126 PHE CB C 13 40.265 0.008 . 1 . . . . 126 PHE CB . 11513 1 548 . 1 1 126 126 PHE N N 15 127.133 0.054 . 1 . . . . 126 PHE N . 11513 1 549 . 1 1 127 127 GLU H H 1 9.493 0.005 . 1 . . . . 127 GLU HN . 11513 1 550 . 1 1 127 127 GLU C C 13 175.632 0.009 . 1 . . . . 127 GLU CO . 11513 1 551 . 1 1 127 127 GLU CA C 13 53.481 0.027 . 1 . . . . 127 GLU CA . 11513 1 552 . 1 1 127 127 GLU CB C 13 33.252 0.006 . 1 . . . . 127 GLU CB . 11513 1 553 . 1 1 127 127 GLU N N 15 124.051 0.03 . 1 . . . . 127 GLU N . 11513 1 554 . 1 1 128 128 VAL H H 1 7.328 0.006 . 1 . . . . 128 VAL HN . 11513 1 555 . 1 1 128 128 VAL C C 13 172.062 0.017 . 1 . . . . 128 VAL CO . 11513 1 556 . 1 1 128 128 VAL CA C 13 61.048 0.01 . 1 . . . . 128 VAL CA . 11513 1 557 . 1 1 128 128 VAL CB C 13 35.729 0.04 . 1 . . . . 128 VAL CB . 11513 1 558 . 1 1 128 128 VAL N N 15 119.712 0.066 . 1 . . . . 128 VAL N . 11513 1 559 . 1 1 129 129 TYR H H 1 9.411 0.003 . 1 . . . . 129 TYR HN . 11513 1 560 . 1 1 129 129 TYR C C 13 173.773 0.005 . 1 . . . . 129 TYR CO . 11513 1 561 . 1 1 129 129 TYR CA C 13 56.202 0.02 . 1 . . . . 129 TYR CA . 11513 1 562 . 1 1 129 129 TYR CB C 13 43.47 0.044 . 1 . . . . 129 TYR CB . 11513 1 563 . 1 1 129 129 TYR N N 15 123.702 0.029 . 1 . . . . 129 TYR N . 11513 1 564 . 1 1 130 130 GLY H H 1 8.718 0.002 . 1 . . . . 130 GLY HN . 11513 1 565 . 1 1 130 130 GLY C C 13 179.142 0 . 1 . . . . 130 GLY CO . 11513 1 566 . 1 1 130 130 GLY CA C 13 46.262 0 . 1 . . . . 130 GLY CA . 11513 1 567 . 1 1 130 130 GLY N N 15 114.091 0.052 . 1 . . . . 130 GLY N . 11513 1 stop_ save_