data_52182 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52182 _Entry.Title ; SIRT1 1-124 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-19 _Entry.Accession_date 2023-10-19 _Entry.Last_release_date 2023-10-19 _Entry.Original_release_date 2023-10-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Troy Krzysiak . . . . 52182 2 Angela Gronenborn . . . . 52182 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52182 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 302 52182 '15N chemical shifts' 107 52182 '1H chemical shifts' 107 52182 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 . . 2024-08-28 . original BMRB . 52182 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52178 'SIRT1 1-54' 52182 BMRB 52181 'SIRT1 1-84' 52182 BMRB 52183 'SIRT1 141-233' 52182 BMRB 52184 'SIRT1 109-233' 52182 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52182 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38533551 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Inhibitory protein-protein interactions of the SIRT1 deacetylase are choreographed by post-translational modification ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 33 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e4938 _Citation.Page_last e4938 _Citation.Year 2024 _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 Troy Krzysiak T. C. . . 52182 1 2 You-Jin Choi Y. J. . . 52182 1 3 'Yong Joon' Kim Y. J. . . 52182 1 4 Yunhan Yang Y. . . . 52182 1 5 Christopher DeHaven C. . . . 52182 1 6 Lariah Thompson L. . . . 52182 1 7 Ryan Ponticelli R. . . . 52182 1 8 Mara Mermigos M. M. . . 52182 1 9 Laurel Thomas L. . . . 52182 1 10 Andrea Marquez A. . . . 52182 1 11 Ian Sipula I. . . . 52182 1 12 'Jongsook Kim' Kemper J. K. . . 52182 1 13 Michael Jurczak M. . . . 52182 1 14 Gary Thomas G. . . . 52182 1 15 Angela Gronenborn A. M. . . 52182 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52182 _Assembly.ID 1 _Assembly.Name 'SIRT1 1-124' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SIRT1 1-124' 1 $entity_1 . . yes native no no . . . 52182 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52182 _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 ; SMADEAALALQPGGSPSAAG ADREAASSPAGEPLRKRPRR DGPGLERSPGEPGGAAPERE VPAAARGCPGAAAAALWREA EAEAAAAGGEQEAQATAAAG EGDNGPGLQGPSREPPLADN LYDED ; _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 free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 0 SER . 52182 1 2 1 MET . 52182 1 3 2 ALA . 52182 1 4 3 ASP . 52182 1 5 4 GLU . 52182 1 6 5 ALA . 52182 1 7 6 ALA . 52182 1 8 7 LEU . 52182 1 9 8 ALA . 52182 1 10 9 LEU . 52182 1 11 10 GLN . 52182 1 12 11 PRO . 52182 1 13 12 GLY . 52182 1 14 13 GLY . 52182 1 15 14 SER . 52182 1 16 15 PRO . 52182 1 17 16 SER . 52182 1 18 17 ALA . 52182 1 19 18 ALA . 52182 1 20 19 GLY . 52182 1 21 20 ALA . 52182 1 22 21 ASP . 52182 1 23 22 ARG . 52182 1 24 23 GLU . 52182 1 25 24 ALA . 52182 1 26 25 ALA . 52182 1 27 26 SER . 52182 1 28 27 SER . 52182 1 29 28 PRO . 52182 1 30 29 ALA . 52182 1 31 30 GLY . 52182 1 32 31 GLU . 52182 1 33 32 PRO . 52182 1 34 33 LEU . 52182 1 35 34 ARG . 52182 1 36 35 LYS . 52182 1 37 36 ARG . 52182 1 38 37 PRO . 52182 1 39 38 ARG . 52182 1 40 39 ARG . 52182 1 41 40 ASP . 52182 1 42 41 GLY . 52182 1 43 42 PRO . 52182 1 44 43 GLY . 52182 1 45 44 LEU . 52182 1 46 45 GLU . 52182 1 47 46 ARG . 52182 1 48 47 SER . 52182 1 49 48 PRO . 52182 1 50 49 GLY . 52182 1 51 50 GLU . 52182 1 52 51 PRO . 52182 1 53 52 GLY . 52182 1 54 53 GLY . 52182 1 55 54 ALA . 52182 1 56 55 ALA . 52182 1 57 56 PRO . 52182 1 58 57 GLU . 52182 1 59 58 ARG . 52182 1 60 59 GLU . 52182 1 61 60 VAL . 52182 1 62 61 PRO . 52182 1 63 62 ALA . 52182 1 64 63 ALA . 52182 1 65 64 ALA . 52182 1 66 65 ARG . 52182 1 67 66 GLY . 52182 1 68 67 CYS . 52182 1 69 68 PRO . 52182 1 70 69 GLY . 52182 1 71 70 ALA . 52182 1 72 71 ALA . 52182 1 73 72 ALA . 52182 1 74 73 ALA . 52182 1 75 74 ALA . 52182 1 76 75 LEU . 52182 1 77 76 TRP . 52182 1 78 77 ARG . 52182 1 79 78 GLU . 52182 1 80 79 ALA . 52182 1 81 80 GLU . 52182 1 82 81 ALA . 52182 1 83 82 GLU . 52182 1 84 83 ALA . 52182 1 85 84 ALA . 52182 1 86 85 ALA . 52182 1 87 86 ALA . 52182 1 88 87 GLY . 52182 1 89 88 GLY . 52182 1 90 89 GLU . 52182 1 91 90 GLN . 52182 1 92 91 GLU . 52182 1 93 92 ALA . 52182 1 94 93 GLN . 52182 1 95 94 ALA . 52182 1 96 95 THR . 52182 1 97 96 ALA . 52182 1 98 97 ALA . 52182 1 99 98 ALA . 52182 1 100 99 GLY . 52182 1 101 100 GLU . 52182 1 102 101 GLY . 52182 1 103 102 ASP . 52182 1 104 103 ASN . 52182 1 105 104 GLY . 52182 1 106 105 PRO . 52182 1 107 106 GLY . 52182 1 108 107 LEU . 52182 1 109 108 GLN . 52182 1 110 109 GLY . 52182 1 111 110 PRO . 52182 1 112 111 SER . 52182 1 113 112 ARG . 52182 1 114 113 GLU . 52182 1 115 114 PRO . 52182 1 116 115 PRO . 52182 1 117 116 LEU . 52182 1 118 117 ALA . 52182 1 119 118 ASP . 52182 1 120 119 ASN . 52182 1 121 120 LEU . 52182 1 122 121 TYR . 52182 1 123 122 ASP . 52182 1 124 123 GLU . 52182 1 125 124 ASP . 52182 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 . SER 1 1 52182 1 . MET 2 2 52182 1 . ALA 3 3 52182 1 . ASP 4 4 52182 1 . GLU 5 5 52182 1 . ALA 6 6 52182 1 . ALA 7 7 52182 1 . LEU 8 8 52182 1 . ALA 9 9 52182 1 . LEU 10 10 52182 1 . GLN 11 11 52182 1 . PRO 12 12 52182 1 . GLY 13 13 52182 1 . GLY 14 14 52182 1 . SER 15 15 52182 1 . PRO 16 16 52182 1 . SER 17 17 52182 1 . ALA 18 18 52182 1 . ALA 19 19 52182 1 . GLY 20 20 52182 1 . ALA 21 21 52182 1 . ASP 22 22 52182 1 . ARG 23 23 52182 1 . GLU 24 24 52182 1 . ALA 25 25 52182 1 . ALA 26 26 52182 1 . SER 27 27 52182 1 . SER 28 28 52182 1 . PRO 29 29 52182 1 . ALA 30 30 52182 1 . GLY 31 31 52182 1 . GLU 32 32 52182 1 . PRO 33 33 52182 1 . LEU 34 34 52182 1 . ARG 35 35 52182 1 . LYS 36 36 52182 1 . ARG 37 37 52182 1 . PRO 38 38 52182 1 . ARG 39 39 52182 1 . ARG 40 40 52182 1 . ASP 41 41 52182 1 . GLY 42 42 52182 1 . PRO 43 43 52182 1 . GLY 44 44 52182 1 . LEU 45 45 52182 1 . GLU 46 46 52182 1 . ARG 47 47 52182 1 . SER 48 48 52182 1 . PRO 49 49 52182 1 . GLY 50 50 52182 1 . GLU 51 51 52182 1 . PRO 52 52 52182 1 . GLY 53 53 52182 1 . GLY 54 54 52182 1 . ALA 55 55 52182 1 . ALA 56 56 52182 1 . PRO 57 57 52182 1 . GLU 58 58 52182 1 . ARG 59 59 52182 1 . GLU 60 60 52182 1 . VAL 61 61 52182 1 . PRO 62 62 52182 1 . ALA 63 63 52182 1 . ALA 64 64 52182 1 . ALA 65 65 52182 1 . ARG 66 66 52182 1 . GLY 67 67 52182 1 . CYS 68 68 52182 1 . PRO 69 69 52182 1 . GLY 70 70 52182 1 . ALA 71 71 52182 1 . ALA 72 72 52182 1 . ALA 73 73 52182 1 . ALA 74 74 52182 1 . ALA 75 75 52182 1 . LEU 76 76 52182 1 . TRP 77 77 52182 1 . ARG 78 78 52182 1 . GLU 79 79 52182 1 . ALA 80 80 52182 1 . GLU 81 81 52182 1 . ALA 82 82 52182 1 . GLU 83 83 52182 1 . ALA 84 84 52182 1 . ALA 85 85 52182 1 . ALA 86 86 52182 1 . ALA 87 87 52182 1 . GLY 88 88 52182 1 . GLY 89 89 52182 1 . GLU 90 90 52182 1 . GLN 91 91 52182 1 . GLU 92 92 52182 1 . ALA 93 93 52182 1 . GLN 94 94 52182 1 . ALA 95 95 52182 1 . THR 96 96 52182 1 . ALA 97 97 52182 1 . ALA 98 98 52182 1 . ALA 99 99 52182 1 . GLY 100 100 52182 1 . GLU 101 101 52182 1 . GLY 102 102 52182 1 . ASP 103 103 52182 1 . ASN 104 104 52182 1 . GLY 105 105 52182 1 . PRO 106 106 52182 1 . GLY 107 107 52182 1 . LEU 108 108 52182 1 . GLN 109 109 52182 1 . GLY 110 110 52182 1 . PRO 111 111 52182 1 . SER 112 112 52182 1 . ARG 113 113 52182 1 . GLU 114 114 52182 1 . PRO 115 115 52182 1 . PRO 116 116 52182 1 . LEU 117 117 52182 1 . ALA 118 118 52182 1 . ASP 119 119 52182 1 . ASN 120 120 52182 1 . LEU 121 121 52182 1 . TYR 122 122 52182 1 . ASP 123 123 52182 1 . GLU 124 124 52182 1 . ASP 125 125 52182 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 52182 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52182 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 52182 _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 . . pET41 . . 'This is a modified vector lacking GST but containing a Histag' 52182 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52182 _Sample.ID 1 _Sample.Name 'SIRT1 1-124' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SIRT1 1-124' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 52182 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52182 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52182 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 52182 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 52182 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard NMR Buffer' _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 'ionic strength' 0.1 . M 52182 1 pH 7 . pH 52182 1 pressure 1 . atm 52182 1 temperature 298 . K 52182 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52182 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52182 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52182 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52182 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52182 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52182 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52182 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 52182 _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 no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52182 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52182 1 3 '3D HNCOCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52182 1 4 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52182 1 5 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52182 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 52182 _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 . . . . . 52182 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52182 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52182 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 52182 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SIRT1 1-124 1H15N13C Assignments' _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 2 '3D HNCACB' . . . 52182 1 3 '3D HNCOCACB' . . . 52182 1 4 '3D HNCO' . . . 52182 1 5 '3D HNCACO' . . . 52182 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 . . 52182 1 2 $software_2 . . 52182 1 3 $software_3 . . 52182 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ALA H H 1 8.416 0.020 . 1 . . . . . 2 ALA H . 52182 1 2 . 1 . 1 3 3 ALA C C 13 177.874 0.3 . 1 . . . . . 2 ALA C . 52182 1 3 . 1 . 1 3 3 ALA CA C 13 53.102 0.3 . 1 . . . . . 2 ALA CA . 52182 1 4 . 1 . 1 3 3 ALA CB C 13 18.919 0.3 . 1 . . . . . 2 ALA CB . 52182 1 5 . 1 . 1 3 3 ALA N N 15 124.217 0.3 . 1 . . . . . 2 ALA N . 52182 1 6 . 1 . 1 4 4 ASP H H 1 8.072 0.020 . 1 . . . . . 3 ASP H . 52182 1 7 . 1 . 1 4 4 ASP C C 13 176.857 0.3 . 1 . . . . . 3 ASP C . 52182 1 8 . 1 . 1 4 4 ASP CA C 13 54.741 0.3 . 1 . . . . . 3 ASP CA . 52182 1 9 . 1 . 1 4 4 ASP CB C 13 40.971 0.3 . 1 . . . . . 3 ASP CB . 52182 1 10 . 1 . 1 4 4 ASP N N 15 118.981 0.3 . 1 . . . . . 3 ASP N . 52182 1 11 . 1 . 1 5 5 GLU H H 1 8.231 0.020 . 1 . . . . . 4 GLU H . 52182 1 12 . 1 . 1 5 5 GLU C C 13 177.298 0.3 . 1 . . . . . 4 GLU C . 52182 1 13 . 1 . 1 5 5 GLU CA C 13 57.721 0.3 . 1 . . . . . 4 GLU CA . 52182 1 14 . 1 . 1 5 5 GLU CB C 13 29.807 0.3 . 1 . . . . . 4 GLU CB . 52182 1 15 . 1 . 1 5 5 GLU N N 15 121.034 0.3 . 1 . . . . . 4 GLU N . 52182 1 16 . 1 . 1 6 6 ALA H H 1 8.204 0.020 . 1 . . . . . 5 ALA H . 52182 1 17 . 1 . 1 6 6 ALA C C 13 178.336 0.3 . 1 . . . . . 5 ALA C . 52182 1 18 . 1 . 1 6 6 ALA CA C 13 53.355 0.3 . 1 . . . . . 5 ALA CA . 52182 1 19 . 1 . 1 6 6 ALA CB C 13 18.765 0.3 . 1 . . . . . 5 ALA CB . 52182 1 20 . 1 . 1 6 6 ALA N N 15 123.690 0.3 . 1 . . . . . 5 ALA N . 52182 1 21 . 1 . 1 7 7 ALA H H 1 7.960 0.020 . 1 . . . . . 6 ALA H . 52182 1 22 . 1 . 1 7 7 ALA C C 13 178.527 0.3 . 1 . . . . . 6 ALA C . 52182 1 23 . 1 . 1 7 7 ALA CA C 13 53.231 0.3 . 1 . . . . . 6 ALA CA . 52182 1 24 . 1 . 1 7 7 ALA CB C 13 18.771 0.3 . 1 . . . . . 6 ALA CB . 52182 1 25 . 1 . 1 7 7 ALA N N 15 121.526 0.3 . 1 . . . . . 6 ALA N . 52182 1 26 . 1 . 1 8 8 LEU H H 1 7.919 0.020 . 1 . . . . . 7 LEU H . 52182 1 27 . 1 . 1 8 8 LEU C C 13 177.496 0.3 . 1 . . . . . 7 LEU C . 52182 1 28 . 1 . 1 8 8 LEU CA C 13 55.702 0.3 . 1 . . . . . 7 LEU CA . 52182 1 29 . 1 . 1 8 8 LEU CB C 13 42.195 0.3 . 1 . . . . . 7 LEU CB . 52182 1 30 . 1 . 1 8 8 LEU N N 15 120.002 0.3 . 1 . . . . . 7 LEU N . 52182 1 31 . 1 . 1 9 9 ALA H H 1 7.940 0.020 . 1 . . . . . 8 ALA H . 52182 1 32 . 1 . 1 9 9 ALA C C 13 177.494 0.3 . 1 . . . . . 8 ALA C . 52182 1 33 . 1 . 1 9 9 ALA CA C 13 52.567 0.3 . 1 . . . . . 8 ALA CA . 52182 1 34 . 1 . 1 9 9 ALA CB C 13 18.887 0.3 . 1 . . . . . 8 ALA CB . 52182 1 35 . 1 . 1 9 9 ALA N N 15 122.995 0.3 . 1 . . . . . 8 ALA N . 52182 1 36 . 1 . 1 10 10 LEU H H 1 7.907 0.020 . 1 . . . . . 9 LEU H . 52182 1 37 . 1 . 1 10 10 LEU C C 13 177.139 0.3 . 1 . . . . . 9 LEU C . 52182 1 38 . 1 . 1 10 10 LEU CA C 13 54.910 0.3 . 1 . . . . . 9 LEU CA . 52182 1 39 . 1 . 1 10 10 LEU CB C 13 42.240 0.3 . 1 . . . . . 9 LEU CB . 52182 1 40 . 1 . 1 10 10 LEU N N 15 120.071 0.3 . 1 . . . . . 9 LEU N . 52182 1 41 . 1 . 1 11 11 GLN H H 1 8.196 0.020 . 1 . . . . . 10 GLN H . 52182 1 42 . 1 . 1 11 11 GLN C C 13 173.998 0.3 . 1 . . . . . 10 GLN C . 52182 1 43 . 1 . 1 11 11 GLN CA C 13 53.574 0.3 . 1 . . . . . 10 GLN CA . 52182 1 44 . 1 . 1 11 11 GLN CB C 13 28.665 0.3 . 1 . . . . . 10 GLN CB . 52182 1 45 . 1 . 1 11 11 GLN N N 15 121.572 0.3 . 1 . . . . . 10 GLN N . 52182 1 46 . 1 . 1 13 13 GLY H H 1 8.576 0.020 . 1 . . . . . 12 GLY H . 52182 1 47 . 1 . 1 13 13 GLY C C 13 174.704 0.3 . 1 . . . . . 12 GLY C . 52182 1 48 . 1 . 1 13 13 GLY CA C 13 45.274 0.3 . 1 . . . . . 12 GLY CA . 52182 1 49 . 1 . 1 13 13 GLY N N 15 109.813 0.3 . 1 . . . . . 12 GLY N . 52182 1 50 . 1 . 1 14 14 GLY H H 1 8.275 0.020 . 1 . . . . . 13 GLY H . 52182 1 51 . 1 . 1 14 14 GLY C C 13 173.763 0.3 . 1 . . . . . 13 GLY C . 52182 1 52 . 1 . 1 14 14 GLY CA C 13 45.037 0.3 . 1 . . . . . 13 GLY CA . 52182 1 53 . 1 . 1 14 14 GLY N N 15 108.545 0.3 . 1 . . . . . 13 GLY N . 52182 1 54 . 1 . 1 15 15 SER H H 1 8.256 0.020 . 1 . . . . . 14 SER H . 52182 1 55 . 1 . 1 15 15 SER C C 13 172.903 0.3 . 1 . . . . . 14 SER C . 52182 1 56 . 1 . 1 15 15 SER CA C 13 56.362 0.3 . 1 . . . . . 14 SER CA . 52182 1 57 . 1 . 1 15 15 SER CB C 13 63.506 0.3 . 1 . . . . . 14 SER CB . 52182 1 58 . 1 . 1 15 15 SER N N 15 116.508 0.3 . 1 . . . . . 14 SER N . 52182 1 59 . 1 . 1 17 17 SER H H 1 8.342 0.020 . 1 . . . . . 16 SER H . 52182 1 60 . 1 . 1 17 17 SER C C 13 174.303 0.3 . 1 . . . . . 16 SER C . 52182 1 61 . 1 . 1 17 17 SER CA C 13 58.365 0.3 . 1 . . . . . 16 SER CA . 52182 1 62 . 1 . 1 17 17 SER CB C 13 63.902 0.3 . 1 . . . . . 16 SER CB . 52182 1 63 . 1 . 1 17 17 SER N N 15 115.667 0.3 . 1 . . . . . 16 SER N . 52182 1 64 . 1 . 1 18 18 ALA H H 1 8.300 0.020 . 1 . . . . . 17 ALA H . 52182 1 65 . 1 . 1 18 18 ALA C C 13 177.399 0.3 . 1 . . . . . 17 ALA C . 52182 1 66 . 1 . 1 18 18 ALA CA C 13 52.497 0.3 . 1 . . . . . 17 ALA CA . 52182 1 67 . 1 . 1 18 18 ALA CB C 13 19.131 0.3 . 1 . . . . . 17 ALA CB . 52182 1 68 . 1 . 1 18 18 ALA N N 15 126.324 0.3 . 1 . . . . . 17 ALA N . 52182 1 69 . 1 . 1 19 19 ALA H H 1 8.258 0.020 . 1 . . . . . 18 ALA H . 52182 1 70 . 1 . 1 19 19 ALA C C 13 178.268 0.3 . 1 . . . . . 18 ALA C . 52182 1 71 . 1 . 1 19 19 ALA CA C 13 52.664 0.3 . 1 . . . . . 18 ALA CA . 52182 1 72 . 1 . 1 19 19 ALA CB C 13 19.107 0.3 . 1 . . . . . 18 ALA CB . 52182 1 73 . 1 . 1 19 19 ALA N N 15 123.190 0.3 . 1 . . . . . 18 ALA N . 52182 1 74 . 1 . 1 20 20 GLY H H 1 8.346 0.020 . 1 . . . . . 19 GLY H . 52182 1 75 . 1 . 1 20 20 GLY C C 13 174.105 0.3 . 1 . . . . . 19 GLY C . 52182 1 76 . 1 . 1 20 20 GLY CA C 13 45.260 0.3 . 1 . . . . . 19 GLY CA . 52182 1 77 . 1 . 1 20 20 GLY N N 15 108.213 0.3 . 1 . . . . . 19 GLY N . 52182 1 78 . 1 . 1 21 21 ALA H H 1 8.143 0.020 . 1 . . . . . 20 ALA H . 52182 1 79 . 1 . 1 21 21 ALA C C 13 177.589 0.3 . 1 . . . . . 20 ALA C . 52182 1 80 . 1 . 1 21 21 ALA CA C 13 52.756 0.3 . 1 . . . . . 20 ALA CA . 52182 1 81 . 1 . 1 21 21 ALA N N 15 123.598 0.3 . 1 . . . . . 20 ALA N . 52182 1 82 . 1 . 1 22 22 ASP H H 1 8.377 0.020 . 1 . . . . . 21 ASP H . 52182 1 83 . 1 . 1 22 22 ASP C C 13 176.427 0.3 . 1 . . . . . 21 ASP C . 52182 1 84 . 1 . 1 22 22 ASP CA C 13 54.511 0.3 . 1 . . . . . 21 ASP CA . 52182 1 85 . 1 . 1 22 22 ASP CB C 13 40.821 0.3 . 1 . . . . . 21 ASP CB . 52182 1 86 . 1 . 1 22 22 ASP N N 15 119.053 0.3 . 1 . . . . . 21 ASP N . 52182 1 87 . 1 . 1 23 23 ARG H H 1 8.185 0.020 . 1 . . . . . 22 ARG H . 52182 1 88 . 1 . 1 23 23 ARG C C 13 176.527 0.3 . 1 . . . . . 22 ARG C . 52182 1 89 . 1 . 1 23 23 ARG CA C 13 56.459 0.3 . 1 . . . . . 22 ARG CA . 52182 1 90 . 1 . 1 23 23 ARG CB C 13 30.600 0.3 . 1 . . . . . 22 ARG CB . 52182 1 91 . 1 . 1 23 23 ARG N N 15 121.005 0.3 . 1 . . . . . 22 ARG N . 52182 1 92 . 1 . 1 24 24 GLU H H 1 8.388 0.020 . 1 . . . . . 23 GLU H . 52182 1 93 . 1 . 1 24 24 GLU C C 13 176.462 0.3 . 1 . . . . . 23 GLU C . 52182 1 94 . 1 . 1 24 24 GLU CA C 13 56.745 0.3 . 1 . . . . . 23 GLU CA . 52182 1 95 . 1 . 1 24 24 GLU CB C 13 29.969 0.3 . 1 . . . . . 23 GLU CB . 52182 1 96 . 1 . 1 24 24 GLU N N 15 121.231 0.3 . 1 . . . . . 23 GLU N . 52182 1 97 . 1 . 1 25 25 ALA H H 1 8.226 0.020 . 1 . . . . . 24 ALA H . 52182 1 98 . 1 . 1 25 25 ALA C C 13 177.575 0.3 . 1 . . . . . 24 ALA C . 52182 1 99 . 1 . 1 25 25 ALA CA C 13 52.655 0.3 . 1 . . . . . 24 ALA CA . 52182 1 100 . 1 . 1 25 25 ALA CB C 13 19.112 0.3 . 1 . . . . . 24 ALA CB . 52182 1 101 . 1 . 1 25 25 ALA N N 15 124.782 0.3 . 1 . . . . . 24 ALA N . 52182 1 102 . 1 . 1 26 26 ALA H H 1 8.226 0.020 . 1 . . . . . 25 ALA H . 52182 1 103 . 1 . 1 26 26 ALA C C 13 177.674 0.3 . 1 . . . . . 25 ALA C . 52182 1 104 . 1 . 1 26 26 ALA CA C 13 52.530 0.3 . 1 . . . . . 25 ALA CA . 52182 1 105 . 1 . 1 26 26 ALA CB C 13 19.139 0.3 . 1 . . . . . 25 ALA CB . 52182 1 106 . 1 . 1 26 26 ALA N N 15 122.788 0.3 . 1 . . . . . 25 ALA N . 52182 1 107 . 1 . 1 27 27 SER H H 1 8.172 0.020 . 1 . . . . . 26 SER H . 52182 1 108 . 1 . 1 27 27 SER C C 13 174.091 0.3 . 1 . . . . . 26 SER C . 52182 1 109 . 1 . 1 27 27 SER CA C 13 58.231 0.3 . 1 . . . . . 26 SER CA . 52182 1 110 . 1 . 1 27 27 SER CB C 13 64.069 0.3 . 1 . . . . . 26 SER CB . 52182 1 111 . 1 . 1 27 27 SER N N 15 114.641 0.3 . 1 . . . . . 26 SER N . 52182 1 112 . 1 . 1 28 28 SER H H 1 8.307 0.020 . 1 . . . . . 27 SER H . 52182 1 113 . 1 . 1 28 28 SER C C 13 172.759 0.3 . 1 . . . . . 27 SER C . 52182 1 114 . 1 . 1 28 28 SER CA C 13 56.404 0.3 . 1 . . . . . 27 SER CA . 52182 1 115 . 1 . 1 28 28 SER CB C 13 63.549 0.3 . 1 . . . . . 27 SER CB . 52182 1 116 . 1 . 1 28 28 SER N N 15 118.555 0.3 . 1 . . . . . 27 SER N . 52182 1 117 . 1 . 1 30 30 ALA H H 1 8.338 0.020 . 1 . . . . . 29 ALA H . 52182 1 118 . 1 . 1 30 30 ALA C C 13 178.138 0.3 . 1 . . . . . 29 ALA C . 52182 1 119 . 1 . 1 30 30 ALA CA C 13 52.567 0.3 . 1 . . . . . 29 ALA CA . 52182 1 120 . 1 . 1 30 30 ALA CB C 13 19.107 0.3 . 1 . . . . . 29 ALA CB . 52182 1 121 . 1 . 1 30 30 ALA N N 15 123.723 0.3 . 1 . . . . . 29 ALA N . 52182 1 122 . 1 . 1 31 31 GLY H H 1 8.259 0.020 . 1 . . . . . 30 GLY H . 52182 1 123 . 1 . 1 31 31 GLY C C 13 173.743 0.3 . 1 . . . . . 30 GLY C . 52182 1 124 . 1 . 1 31 31 GLY CA C 13 44.953 0.3 . 1 . . . . . 30 GLY CA . 52182 1 125 . 1 . 1 31 31 GLY N N 15 107.874 0.3 . 1 . . . . . 30 GLY N . 52182 1 126 . 1 . 1 32 32 GLU H H 1 8.125 0.020 . 1 . . . . . 31 GLU H . 52182 1 127 . 1 . 1 32 32 GLU C C 13 174.614 0.3 . 1 . . . . . 31 GLU C . 52182 1 128 . 1 . 1 32 32 GLU CA C 13 54.541 0.3 . 1 . . . . . 31 GLU CA . 52182 1 129 . 1 . 1 32 32 GLU CB C 13 29.779 0.3 . 1 . . . . . 31 GLU CB . 52182 1 130 . 1 . 1 32 32 GLU N N 15 121.629 0.3 . 1 . . . . . 31 GLU N . 52182 1 131 . 1 . 1 34 34 LEU H H 1 8.296 0.020 . 1 . . . . . 33 LEU H . 52182 1 132 . 1 . 1 34 34 LEU C C 13 177.430 0.3 . 1 . . . . . 33 LEU C . 52182 1 133 . 1 . 1 34 34 LEU CA C 13 55.461 0.3 . 1 . . . . . 33 LEU CA . 52182 1 134 . 1 . 1 34 34 LEU CB C 13 42.093 0.3 . 1 . . . . . 33 LEU CB . 52182 1 135 . 1 . 1 34 34 LEU N N 15 121.678 0.3 . 1 . . . . . 33 LEU N . 52182 1 136 . 1 . 1 35 35 ARG H H 1 8.244 0.020 . 1 . . . . . 34 ARG H . 52182 1 137 . 1 . 1 35 35 ARG C C 13 175.979 0.3 . 1 . . . . . 34 ARG C . 52182 1 138 . 1 . 1 35 35 ARG CA C 13 55.894 0.3 . 1 . . . . . 34 ARG CA . 52182 1 139 . 1 . 1 35 35 ARG CB C 13 30.823 0.3 . 1 . . . . . 34 ARG CB . 52182 1 140 . 1 . 1 35 35 ARG N N 15 121.721 0.3 . 1 . . . . . 34 ARG N . 52182 1 141 . 1 . 1 36 36 LYS H H 1 8.296 0.020 . 1 . . . . . 35 LYS H . 52182 1 142 . 1 . 1 36 36 LYS C C 13 176.155 0.3 . 1 . . . . . 35 LYS C . 52182 1 143 . 1 . 1 36 36 LYS CA C 13 56.063 0.3 . 1 . . . . . 35 LYS CA . 52182 1 144 . 1 . 1 36 36 LYS CB C 13 33.100 0.3 . 1 . . . . . 35 LYS CB . 52182 1 145 . 1 . 1 36 36 LYS N N 15 122.640 0.3 . 1 . . . . . 35 LYS N . 52182 1 146 . 1 . 1 37 37 ARG H H 1 8.379 0.020 . 1 . . . . . 36 ARG H . 52182 1 147 . 1 . 1 37 37 ARG C C 13 174.059 0.3 . 1 . . . . . 36 ARG C . 52182 1 148 . 1 . 1 37 37 ARG CA C 13 53.928 0.3 . 1 . . . . . 36 ARG CA . 52182 1 149 . 1 . 1 37 37 ARG CB C 13 30.156 0.3 . 1 . . . . . 36 ARG CB . 52182 1 150 . 1 . 1 37 37 ARG N N 15 123.538 0.3 . 1 . . . . . 36 ARG N . 52182 1 151 . 1 . 1 39 39 ARG H H 1 8.463 0.020 . 1 . . . . . 38 ARG H . 52182 1 152 . 1 . 1 39 39 ARG C C 13 176.273 0.3 . 1 . . . . . 38 ARG C . 52182 1 153 . 1 . 1 39 39 ARG CA C 13 56.158 0.3 . 1 . . . . . 38 ARG CA . 52182 1 154 . 1 . 1 39 39 ARG CB C 13 30.941 0.3 . 1 . . . . . 38 ARG CB . 52182 1 155 . 1 . 1 39 39 ARG N N 15 121.733 0.3 . 1 . . . . . 38 ARG N . 52182 1 156 . 1 . 1 40 40 ARG H H 1 8.509 0.020 . 1 . . . . . 39 ARG H . 52182 1 157 . 1 . 1 40 40 ARG C C 13 175.540 0.3 . 1 . . . . . 39 ARG C . 52182 1 158 . 1 . 1 40 40 ARG CA C 13 56.043 0.3 . 1 . . . . . 39 ARG CA . 52182 1 159 . 1 . 1 40 40 ARG CB C 13 30.842 0.3 . 1 . . . . . 39 ARG CB . 52182 1 160 . 1 . 1 40 40 ARG N N 15 122.827 0.3 . 1 . . . . . 39 ARG N . 52182 1 161 . 1 . 1 41 41 ASP H H 1 8.388 0.020 . 1 . . . . . 40 ASP H . 52182 1 162 . 1 . 1 41 41 ASP C C 13 175.949 0.3 . 1 . . . . . 40 ASP C . 52182 1 163 . 1 . 1 41 41 ASP CA C 13 54.083 0.3 . 1 . . . . . 40 ASP CA . 52182 1 164 . 1 . 1 41 41 ASP CB C 13 41.532 0.3 . 1 . . . . . 40 ASP CB . 52182 1 165 . 1 . 1 41 41 ASP N N 15 121.420 0.3 . 1 . . . . . 40 ASP N . 52182 1 166 . 1 . 1 42 42 GLY H H 1 8.121 0.020 . 1 . . . . . 41 GLY H . 52182 1 167 . 1 . 1 42 42 GLY C C 13 171.707 0.3 . 1 . . . . . 41 GLY C . 52182 1 168 . 1 . 1 42 42 GLY CA C 13 44.715 0.3 . 1 . . . . . 41 GLY CA . 52182 1 169 . 1 . 1 42 42 GLY N N 15 108.819 0.3 . 1 . . . . . 41 GLY N . 52182 1 170 . 1 . 1 44 44 GLY H H 1 8.531 0.020 . 1 . . . . . 43 GLY H . 52182 1 171 . 1 . 1 44 44 GLY C C 13 174.028 0.3 . 1 . . . . . 43 GLY C . 52182 1 172 . 1 . 1 44 44 GLY CA C 13 45.413 0.3 . 1 . . . . . 43 GLY CA . 52182 1 173 . 1 . 1 44 44 GLY N N 15 109.335 0.3 . 1 . . . . . 43 GLY N . 52182 1 174 . 1 . 1 45 45 LEU H H 1 8.091 0.020 . 1 . . . . . 44 LEU H . 52182 1 175 . 1 . 1 45 45 LEU C C 13 177.332 0.3 . 1 . . . . . 44 LEU C . 52182 1 176 . 1 . 1 45 45 LEU CA C 13 55.095 0.3 . 1 . . . . . 44 LEU CA . 52182 1 177 . 1 . 1 45 45 LEU CB C 13 42.437 0.3 . 1 . . . . . 44 LEU CB . 52182 1 178 . 1 . 1 45 45 LEU N N 15 121.464 0.3 . 1 . . . . . 44 LEU N . 52182 1 179 . 1 . 1 46 46 GLU H H 1 8.502 0.020 . 1 . . . . . 45 GLU H . 52182 1 180 . 1 . 1 46 46 GLU C C 13 176.202 0.3 . 1 . . . . . 45 GLU C . 52182 1 181 . 1 . 1 46 46 GLU CA C 13 56.677 0.3 . 1 . . . . . 45 GLU CA . 52182 1 182 . 1 . 1 46 46 GLU CB C 13 30.044 0.3 . 1 . . . . . 45 GLU CB . 52182 1 183 . 1 . 1 46 46 GLU N N 15 121.700 0.3 . 1 . . . . . 45 GLU N . 52182 1 184 . 1 . 1 47 47 ARG H H 1 8.338 0.020 . 1 . . . . . 46 ARG H . 52182 1 185 . 1 . 1 47 47 ARG C C 13 175.998 0.3 . 1 . . . . . 46 ARG C . 52182 1 186 . 1 . 1 47 47 ARG CA C 13 55.751 0.3 . 1 . . . . . 46 ARG CA . 52182 1 187 . 1 . 1 47 47 ARG CB C 13 30.966 0.3 . 1 . . . . . 46 ARG CB . 52182 1 188 . 1 . 1 47 47 ARG N N 15 122.063 0.3 . 1 . . . . . 46 ARG N . 52182 1 189 . 1 . 1 48 48 SER H H 1 8.520 0.020 . 1 . . . . . 47 SER H . 52182 1 190 . 1 . 1 48 48 SER C C 13 172.772 0.3 . 1 . . . . . 47 SER C . 52182 1 191 . 1 . 1 48 48 SER CA C 13 56.645 0.3 . 1 . . . . . 47 SER CA . 52182 1 192 . 1 . 1 48 48 SER CB C 13 63.371 0.3 . 1 . . . . . 47 SER CB . 52182 1 193 . 1 . 1 48 48 SER N N 15 119.075 0.3 . 1 . . . . . 47 SER N . 52182 1 194 . 1 . 1 50 50 GLY H H 1 8.394 0.020 . 1 . . . . . 49 GLY H . 52182 1 195 . 1 . 1 50 50 GLY C C 13 173.759 0.3 . 1 . . . . . 49 GLY C . 52182 1 196 . 1 . 1 50 50 GLY CA C 13 44.905 0.3 . 1 . . . . . 49 GLY CA . 52182 1 197 . 1 . 1 50 50 GLY N N 15 109.069 0.3 . 1 . . . . . 49 GLY N . 52182 1 198 . 1 . 1 51 51 GLU H H 1 8.091 0.020 . 1 . . . . . 50 GLU H . 52182 1 199 . 1 . 1 51 51 GLU C C 13 174.819 0.3 . 1 . . . . . 50 GLU C . 52182 1 200 . 1 . 1 51 51 GLU CA C 13 54.291 0.3 . 1 . . . . . 50 GLU CA . 52182 1 201 . 1 . 1 51 51 GLU CB C 13 29.749 0.3 . 1 . . . . . 50 GLU CB . 52182 1 202 . 1 . 1 51 51 GLU N N 15 121.574 0.3 . 1 . . . . . 50 GLU N . 52182 1 203 . 1 . 1 53 53 GLY H H 1 8.559 0.020 . 1 . . . . . 52 GLY H . 52182 1 204 . 1 . 1 53 53 GLY C C 13 174.656 0.3 . 1 . . . . . 52 GLY C . 52182 1 205 . 1 . 1 53 53 GLY CA C 13 45.271 0.3 . 1 . . . . . 52 GLY CA . 52182 1 206 . 1 . 1 53 53 GLY N N 15 109.516 0.3 . 1 . . . . . 52 GLY N . 52182 1 207 . 1 . 1 54 54 GLY H H 1 8.226 0.020 . 1 . . . . . 53 GLY H . 52182 1 208 . 1 . 1 54 54 GLY C C 13 173.555 0.3 . 1 . . . . . 53 GLY C . 52182 1 209 . 1 . 1 54 54 GLY CA C 13 45.096 0.3 . 1 . . . . . 53 GLY CA . 52182 1 210 . 1 . 1 54 54 GLY N N 15 108.628 0.3 . 1 . . . . . 53 GLY N . 52182 1 211 . 1 . 1 55 55 ALA H H 1 8.188 0.020 . 1 . . . . . 54 ALA H . 52182 1 212 . 1 . 1 55 55 ALA C C 13 177.050 0.3 . 1 . . . . . 54 ALA C . 52182 1 213 . 1 . 1 55 55 ALA CA C 13 52.062 0.3 . 1 . . . . . 54 ALA CA . 52182 1 214 . 1 . 1 55 55 ALA CB C 13 19.415 0.3 . 1 . . . . . 54 ALA CB . 52182 1 215 . 1 . 1 55 55 ALA N N 15 123.620 0.3 . 1 . . . . . 54 ALA N . 52182 1 216 . 1 . 1 56 56 ALA H H 1 8.323 0.020 . 1 . . . . . 55 ALA H . 52182 1 217 . 1 . 1 56 56 ALA C C 13 175.505 0.3 . 1 . . . . . 55 ALA C . 52182 1 218 . 1 . 1 56 56 ALA CA C 13 50.532 0.3 . 1 . . . . . 55 ALA CA . 52182 1 219 . 1 . 1 56 56 ALA CB C 13 19.261 0.3 . 1 . . . . . 55 ALA CB . 52182 1 220 . 1 . 1 56 56 ALA N N 15 124.934 0.3 . 1 . . . . . 55 ALA N . 52182 1 221 . 1 . 1 58 58 GLU H H 1 8.567 0.020 . 1 . . . . . 57 GLU H . 52182 1 222 . 1 . 1 58 58 GLU C C 13 176.409 0.3 . 1 . . . . . 57 GLU C . 52182 1 223 . 1 . 1 58 58 GLU CA C 13 56.836 0.3 . 1 . . . . . 57 GLU CA . 52182 1 224 . 1 . 1 58 58 GLU CB C 13 30.026 0.3 . 1 . . . . . 57 GLU CB . 52182 1 225 . 1 . 1 58 58 GLU N N 15 120.952 0.3 . 1 . . . . . 57 GLU N . 52182 1 226 . 1 . 1 59 59 ARG H H 1 8.278 0.020 . 1 . . . . . 58 ARG H . 52182 1 227 . 1 . 1 59 59 ARG C C 13 175.877 0.3 . 1 . . . . . 58 ARG C . 52182 1 228 . 1 . 1 59 59 ARG CA C 13 55.935 0.3 . 1 . . . . . 58 ARG CA . 52182 1 229 . 1 . 1 59 59 ARG CB C 13 30.966 0.3 . 1 . . . . . 58 ARG CB . 52182 1 230 . 1 . 1 59 59 ARG N N 15 121.509 0.3 . 1 . . . . . 58 ARG N . 52182 1 231 . 1 . 1 60 60 GLU H H 1 8.408 0.020 . 1 . . . . . 59 GLU H . 52182 1 232 . 1 . 1 60 60 GLU C C 13 176.038 0.3 . 1 . . . . . 59 GLU C . 52182 1 233 . 1 . 1 60 60 GLU CA C 13 56.274 0.3 . 1 . . . . . 59 GLU CA . 52182 1 234 . 1 . 1 60 60 GLU CB C 13 30.369 0.3 . 1 . . . . . 59 GLU CB . 52182 1 235 . 1 . 1 60 60 GLU N N 15 122.354 0.3 . 1 . . . . . 59 GLU N . 52182 1 236 . 1 . 1 61 61 VAL H H 1 8.285 0.020 . 1 . . . . . 60 VAL H . 52182 1 237 . 1 . 1 61 61 VAL C C 13 174.322 0.3 . 1 . . . . . 60 VAL C . 52182 1 238 . 1 . 1 61 61 VAL CA C 13 59.886 0.3 . 1 . . . . . 60 VAL CA . 52182 1 239 . 1 . 1 61 61 VAL CB C 13 32.501 0.3 . 1 . . . . . 60 VAL CB . 52182 1 240 . 1 . 1 61 61 VAL N N 15 123.554 0.3 . 1 . . . . . 60 VAL N . 52182 1 241 . 1 . 1 63 63 ALA H H 1 8.416 0.020 . 1 . . . . . 62 ALA H . 52182 1 242 . 1 . 1 63 63 ALA C C 13 177.935 0.3 . 1 . . . . . 62 ALA C . 52182 1 243 . 1 . 1 63 63 ALA CA C 13 53.076 0.3 . 1 . . . . . 62 ALA CA . 52182 1 244 . 1 . 1 63 63 ALA CB C 13 18.982 0.3 . 1 . . . . . 62 ALA CB . 52182 1 245 . 1 . 1 63 63 ALA N N 15 124.478 0.3 . 1 . . . . . 62 ALA N . 52182 1 246 . 1 . 1 64 64 ALA H H 1 8.280 0.020 . 1 . . . . . 63 ALA H . 52182 1 247 . 1 . 1 64 64 ALA C C 13 177.559 0.3 . 1 . . . . . 63 ALA C . 52182 1 248 . 1 . 1 64 64 ALA CA C 13 52.639 0.3 . 1 . . . . . 63 ALA CA . 52182 1 249 . 1 . 1 64 64 ALA CB C 13 19.018 0.3 . 1 . . . . . 63 ALA CB . 52182 1 250 . 1 . 1 64 64 ALA N N 15 122.222 0.3 . 1 . . . . . 63 ALA N . 52182 1 251 . 1 . 1 65 65 ALA H H 1 8.173 0.020 . 1 . . . . . 64 ALA H . 52182 1 252 . 1 . 1 65 65 ALA C C 13 177.651 0.3 . 1 . . . . . 64 ALA C . 52182 1 253 . 1 . 1 65 65 ALA CA C 13 52.422 0.3 . 1 . . . . . 64 ALA CA . 52182 1 254 . 1 . 1 65 65 ALA CB C 13 19.005 0.3 . 1 . . . . . 64 ALA CB . 52182 1 255 . 1 . 1 65 65 ALA N N 15 122.743 0.3 . 1 . . . . . 64 ALA N . 52182 1 256 . 1 . 1 66 66 ARG H H 1 8.145 0.020 . 1 . . . . . 65 ARG H . 52182 1 257 . 1 . 1 66 66 ARG C C 13 176.763 0.3 . 1 . . . . . 65 ARG C . 52182 1 258 . 1 . 1 66 66 ARG CA C 13 56.341 0.3 . 1 . . . . . 65 ARG CA . 52182 1 259 . 1 . 1 66 66 ARG CB C 13 30.747 0.3 . 1 . . . . . 65 ARG CB . 52182 1 260 . 1 . 1 66 66 ARG N N 15 119.860 0.3 . 1 . . . . . 65 ARG N . 52182 1 261 . 1 . 1 67 67 GLY H H 1 8.359 0.020 . 1 . . . . . 66 GLY H . 52182 1 262 . 1 . 1 67 67 GLY C C 13 173.507 0.3 . 1 . . . . . 66 GLY C . 52182 1 263 . 1 . 1 67 67 GLY CA C 13 45.075 0.3 . 1 . . . . . 66 GLY CA . 52182 1 264 . 1 . 1 67 67 GLY N N 15 109.534 0.3 . 1 . . . . . 66 GLY N . 52182 1 265 . 1 . 1 68 68 CYS H H 1 8.181 0.020 . 1 . . . . . 67 CYS H . 52182 1 266 . 1 . 1 68 68 CYS C C 13 172.990 0.3 . 1 . . . . . 67 CYS C . 52182 1 267 . 1 . 1 68 68 CYS CA C 13 56.503 0.3 . 1 . . . . . 67 CYS CA . 52182 1 268 . 1 . 1 68 68 CYS CB C 13 27.506 0.3 . 1 . . . . . 67 CYS CB . 52182 1 269 . 1 . 1 68 68 CYS N N 15 120.217 0.3 . 1 . . . . . 67 CYS N . 52182 1 270 . 1 . 1 70 70 GLY H H 1 8.516 0.020 . 1 . . . . . 69 GLY H . 52182 1 271 . 1 . 1 70 70 GLY C C 13 174.077 0.3 . 1 . . . . . 69 GLY C . 52182 1 272 . 1 . 1 70 70 GLY CA C 13 45.271 0.3 . 1 . . . . . 69 GLY CA . 52182 1 273 . 1 . 1 70 70 GLY N N 15 109.585 0.3 . 1 . . . . . 69 GLY N . 52182 1 274 . 1 . 1 71 71 ALA H H 1 8.094 0.020 . 1 . . . . . 70 ALA H . 52182 1 275 . 1 . 1 71 71 ALA C C 13 177.990 0.3 . 1 . . . . . 70 ALA C . 52182 1 276 . 1 . 1 71 71 ALA CA C 13 52.942 0.3 . 1 . . . . . 70 ALA CA . 52182 1 277 . 1 . 1 71 71 ALA CB C 13 19.184 0.3 . 1 . . . . . 70 ALA CB . 52182 1 278 . 1 . 1 71 71 ALA N N 15 123.842 0.3 . 1 . . . . . 70 ALA N . 52182 1 279 . 1 . 1 72 72 ALA H H 1 8.276 0.020 . 1 . . . . . 71 ALA H . 52182 1 280 . 1 . 1 72 72 ALA C C 13 177.982 0.3 . 1 . . . . . 71 ALA C . 52182 1 281 . 1 . 1 72 72 ALA CA C 13 52.904 0.3 . 1 . . . . . 71 ALA CA . 52182 1 282 . 1 . 1 72 72 ALA CB C 13 18.888 0.3 . 1 . . . . . 71 ALA CB . 52182 1 283 . 1 . 1 72 72 ALA N N 15 122.856 0.3 . 1 . . . . . 71 ALA N . 52182 1 284 . 1 . 1 73 73 ALA H H 1 8.130 0.020 . 1 . . . . . 72 ALA H . 52182 1 285 . 1 . 1 73 73 ALA C C 13 177.923 0.3 . 1 . . . . . 72 ALA C . 52182 1 286 . 1 . 1 73 73 ALA CA C 13 52.921 0.3 . 1 . . . . . 72 ALA CA . 52182 1 287 . 1 . 1 73 73 ALA CB C 13 18.898 0.3 . 1 . . . . . 72 ALA CB . 52182 1 288 . 1 . 1 73 73 ALA N N 15 122.600 0.3 . 1 . . . . . 72 ALA N . 52182 1 289 . 1 . 1 74 74 ALA H H 1 8.076 0.020 . 1 . . . . . 73 ALA H . 52182 1 290 . 1 . 1 74 74 ALA C C 13 177.866 0.3 . 1 . . . . . 73 ALA C . 52182 1 291 . 1 . 1 74 74 ALA CA C 13 52.949 0.3 . 1 . . . . . 73 ALA CA . 52182 1 292 . 1 . 1 74 74 ALA CB C 13 18.888 0.3 . 1 . . . . . 73 ALA CB . 52182 1 293 . 1 . 1 74 74 ALA N N 15 122.247 0.3 . 1 . . . . . 73 ALA N . 52182 1 294 . 1 . 1 75 75 ALA H H 1 8.040 0.020 . 1 . . . . . 74 ALA H . 52182 1 295 . 1 . 1 75 75 ALA C C 13 177.936 0.3 . 1 . . . . . 74 ALA C . 52182 1 296 . 1 . 1 75 75 ALA CA C 13 52.883 0.3 . 1 . . . . . 74 ALA CA . 52182 1 297 . 1 . 1 75 75 ALA CB C 13 18.881 0.3 . 1 . . . . . 74 ALA CB . 52182 1 298 . 1 . 1 75 75 ALA N N 15 122.045 0.3 . 1 . . . . . 74 ALA N . 52182 1 299 . 1 . 1 76 76 LEU H H 1 7.963 0.020 . 1 . . . . . 75 LEU H . 52182 1 300 . 1 . 1 76 76 LEU C C 13 177.405 0.3 . 1 . . . . . 75 LEU C . 52182 1 301 . 1 . 1 76 76 LEU CA C 13 55.698 0.3 . 1 . . . . . 75 LEU CA . 52182 1 302 . 1 . 1 76 76 LEU CB C 13 42.101 0.3 . 1 . . . . . 75 LEU CB . 52182 1 303 . 1 . 1 76 76 LEU N N 15 120.336 0.3 . 1 . . . . . 75 LEU N . 52182 1 304 . 1 . 1 77 77 TRP H H 1 7.980 0.020 . 1 . . . . . 76 TRP H . 52182 1 305 . 1 . 1 77 77 TRP C C 13 176.135 0.3 . 1 . . . . . 76 TRP C . 52182 1 306 . 1 . 1 77 77 TRP CA C 13 57.694 0.3 . 1 . . . . . 76 TRP CA . 52182 1 307 . 1 . 1 77 77 TRP CB C 13 29.264 0.3 . 1 . . . . . 76 TRP CB . 52182 1 308 . 1 . 1 77 77 TRP N N 15 121.098 0.3 . 1 . . . . . 76 TRP N . 52182 1 309 . 1 . 1 78 78 ARG H H 1 7.863 0.020 . 1 . . . . . 77 ARG H . 52182 1 310 . 1 . 1 78 78 ARG C C 13 176.123 0.3 . 1 . . . . . 77 ARG C . 52182 1 311 . 1 . 1 78 78 ARG CA C 13 56.267 0.3 . 1 . . . . . 77 ARG CA . 52182 1 312 . 1 . 1 78 78 ARG CB C 13 30.949 0.3 . 1 . . . . . 77 ARG CB . 52182 1 313 . 1 . 1 78 78 ARG N N 15 122.390 0.3 . 1 . . . . . 77 ARG N . 52182 1 314 . 1 . 1 79 79 GLU H H 1 8.234 0.020 . 1 . . . . . 78 GLU H . 52182 1 315 . 1 . 1 79 79 GLU C C 13 176.602 0.3 . 1 . . . . . 78 GLU C . 52182 1 316 . 1 . 1 79 79 GLU CA C 13 57.210 0.3 . 1 . . . . . 78 GLU CA . 52182 1 317 . 1 . 1 79 79 GLU CB C 13 29.853 0.3 . 1 . . . . . 78 GLU CB . 52182 1 318 . 1 . 1 79 79 GLU N N 15 121.656 0.3 . 1 . . . . . 78 GLU N . 52182 1 319 . 1 . 1 80 80 ALA H H 1 8.227 0.020 . 1 . . . . . 79 ALA H . 52182 1 320 . 1 . 1 80 80 ALA C C 13 178.331 0.3 . 1 . . . . . 79 ALA C . 52182 1 321 . 1 . 1 80 80 ALA CA C 13 53.109 0.3 . 1 . . . . . 79 ALA CA . 52182 1 322 . 1 . 1 80 80 ALA CB C 13 18.999 0.3 . 1 . . . . . 79 ALA CB . 52182 1 323 . 1 . 1 80 80 ALA N N 15 124.130 0.3 . 1 . . . . . 79 ALA N . 52182 1 324 . 1 . 1 82 82 ALA H H 1 8.160 0.020 . 1 . . . . . 81 ALA H . 52182 1 325 . 1 . 1 82 82 ALA C C 13 178.362 0.3 . 1 . . . . . 81 ALA C . 52182 1 326 . 1 . 1 82 82 ALA CA C 13 53.118 0.3 . 1 . . . . . 81 ALA CA . 52182 1 327 . 1 . 1 82 82 ALA CB C 13 18.967 0.3 . 1 . . . . . 81 ALA CB . 52182 1 328 . 1 . 1 82 82 ALA N N 15 124.298 0.3 . 1 . . . . . 81 ALA N . 52182 1 329 . 1 . 1 83 83 GLU H H 1 8.283 0.020 . 1 . . . . . 82 GLU H . 52182 1 330 . 1 . 1 83 83 GLU C C 13 176.831 0.3 . 1 . . . . . 82 GLU C . 52182 1 331 . 1 . 1 83 83 GLU CA C 13 57.086 0.3 . 1 . . . . . 82 GLU CA . 52182 1 332 . 1 . 1 83 83 GLU CB C 13 29.993 0.3 . 1 . . . . . 82 GLU CB . 52182 1 333 . 1 . 1 83 83 GLU N N 15 119.883 0.3 . 1 . . . . . 82 GLU N . 52182 1 334 . 1 . 1 84 84 ALA H H 1 8.175 0.020 . 1 . . . . . 83 ALA H . 52182 1 335 . 1 . 1 84 84 ALA C C 13 177.985 0.3 . 1 . . . . . 83 ALA C . 52182 1 336 . 1 . 1 84 84 ALA CA C 13 52.995 0.3 . 1 . . . . . 83 ALA CA . 52182 1 337 . 1 . 1 84 84 ALA CB C 13 18.930 0.3 . 1 . . . . . 83 ALA CB . 52182 1 338 . 1 . 1 84 84 ALA N N 15 124.407 0.3 . 1 . . . . . 83 ALA N . 52182 1 339 . 1 . 1 85 85 ALA H H 1 8.147 0.020 . 1 . . . . . 84 ALA H . 52182 1 340 . 1 . 1 85 85 ALA C C 13 177.849 0.3 . 1 . . . . . 84 ALA C . 52182 1 341 . 1 . 1 85 85 ALA CA C 13 52.674 0.3 . 1 . . . . . 84 ALA CA . 52182 1 342 . 1 . 1 85 85 ALA CB C 13 18.945 0.3 . 1 . . . . . 84 ALA CB . 52182 1 343 . 1 . 1 85 85 ALA N N 15 122.675 0.3 . 1 . . . . . 84 ALA N . 52182 1 344 . 1 . 1 86 86 ALA H H 1 8.103 0.020 . 1 . . . . . 85 ALA H . 52182 1 345 . 1 . 1 86 86 ALA C C 13 177.694 0.3 . 1 . . . . . 85 ALA C . 52182 1 346 . 1 . 1 86 86 ALA CA C 13 52.535 0.3 . 1 . . . . . 85 ALA CA . 52182 1 347 . 1 . 1 86 86 ALA CB C 13 18.949 0.3 . 1 . . . . . 85 ALA CB . 52182 1 348 . 1 . 1 86 86 ALA N N 15 122.867 0.3 . 1 . . . . . 85 ALA N . 52182 1 349 . 1 . 1 87 87 ALA H H 1 8.175 0.020 . 1 . . . . . 86 ALA H . 52182 1 350 . 1 . 1 87 87 ALA C C 13 178.300 0.3 . 1 . . . . . 86 ALA C . 52182 1 351 . 1 . 1 87 87 ALA CA C 13 52.656 0.3 . 1 . . . . . 86 ALA CA . 52182 1 352 . 1 . 1 87 87 ALA CB C 13 19.115 0.3 . 1 . . . . . 86 ALA CB . 52182 1 353 . 1 . 1 87 87 ALA N N 15 123.163 0.3 . 1 . . . . . 86 ALA N . 52182 1 354 . 1 . 1 88 88 GLY H H 1 8.344 0.020 . 1 . . . . . 87 GLY H . 52182 1 355 . 1 . 1 88 88 GLY C C 13 174.742 0.3 . 1 . . . . . 87 GLY C . 52182 1 356 . 1 . 1 88 88 GLY CA C 13 45.380 0.3 . 1 . . . . . 87 GLY CA . 52182 1 357 . 1 . 1 88 88 GLY N N 15 108.024 0.3 . 1 . . . . . 87 GLY N . 52182 1 358 . 1 . 1 89 89 GLY H H 1 8.252 0.020 . 1 . . . . . 88 GLY H . 52182 1 359 . 1 . 1 89 89 GLY C C 13 174.374 0.3 . 1 . . . . . 88 GLY C . 52182 1 360 . 1 . 1 89 89 GLY CA C 13 45.257 0.3 . 1 . . . . . 88 GLY CA . 52182 1 361 . 1 . 1 89 89 GLY N N 15 108.622 0.3 . 1 . . . . . 88 GLY N . 52182 1 362 . 1 . 1 90 90 GLU H H 1 8.480 0.020 . 1 . . . . . 89 GLU H . 52182 1 363 . 1 . 1 90 90 GLU C C 13 176.800 0.3 . 1 . . . . . 89 GLU C . 52182 1 364 . 1 . 1 90 90 GLU CA C 13 56.985 0.3 . 1 . . . . . 89 GLU CA . 52182 1 365 . 1 . 1 90 90 GLU CB C 13 29.895 0.3 . 1 . . . . . 89 GLU CB . 52182 1 366 . 1 . 1 90 90 GLU N N 15 120.829 0.3 . 1 . . . . . 89 GLU N . 52182 1 367 . 1 . 1 91 91 GLN H H 1 8.473 0.020 . 1 . . . . . 90 GLN H . 52182 1 368 . 1 . 1 91 91 GLN C C 13 176.227 0.3 . 1 . . . . . 90 GLN C . 52182 1 369 . 1 . 1 91 91 GLN CA C 13 56.143 0.3 . 1 . . . . . 90 GLN CA . 52182 1 370 . 1 . 1 91 91 GLN CB C 13 29.370 0.3 . 1 . . . . . 90 GLN CB . 52182 1 371 . 1 . 1 91 91 GLN N N 15 120.940 0.3 . 1 . . . . . 90 GLN N . 52182 1 372 . 1 . 1 92 92 GLU H H 1 8.441 0.020 . 1 . . . . . 91 GLU H . 52182 1 373 . 1 . 1 92 92 GLU C C 13 176.434 0.3 . 1 . . . . . 91 GLU C . 52182 1 374 . 1 . 1 92 92 GLU CA C 13 56.936 0.3 . 1 . . . . . 91 GLU CA . 52182 1 375 . 1 . 1 92 92 GLU CB C 13 30.137 0.3 . 1 . . . . . 91 GLU CB . 52182 1 376 . 1 . 1 92 92 GLU N N 15 122.235 0.3 . 1 . . . . . 91 GLU N . 52182 1 377 . 1 . 1 93 93 ALA H H 1 8.329 0.020 . 1 . . . . . 92 ALA H . 52182 1 378 . 1 . 1 93 93 ALA C C 13 177.891 0.3 . 1 . . . . . 92 ALA C . 52182 1 379 . 1 . 1 93 93 ALA CA C 13 52.810 0.3 . 1 . . . . . 92 ALA CA . 52182 1 380 . 1 . 1 93 93 ALA CB C 13 19.008 0.3 . 1 . . . . . 92 ALA CB . 52182 1 381 . 1 . 1 93 93 ALA N N 15 125.043 0.3 . 1 . . . . . 92 ALA N . 52182 1 382 . 1 . 1 94 94 GLN H H 1 8.314 0.020 . 1 . . . . . 93 GLN H . 52182 1 383 . 1 . 1 94 94 GLN C C 13 175.981 0.3 . 1 . . . . . 93 GLN C . 52182 1 384 . 1 . 1 94 94 GLN CA C 13 55.883 0.3 . 1 . . . . . 93 GLN CA . 52182 1 385 . 1 . 1 94 94 GLN CB C 13 29.358 0.3 . 1 . . . . . 93 GLN CB . 52182 1 386 . 1 . 1 94 94 GLN N N 15 119.398 0.3 . 1 . . . . . 93 GLN N . 52182 1 387 . 1 . 1 95 95 ALA H H 1 8.343 0.020 . 1 . . . . . 94 ALA H . 52182 1 388 . 1 . 1 95 95 ALA C C 13 178.034 0.3 . 1 . . . . . 94 ALA C . 52182 1 389 . 1 . 1 95 95 ALA CA C 13 52.790 0.3 . 1 . . . . . 94 ALA CA . 52182 1 390 . 1 . 1 95 95 ALA CB C 13 19.106 0.3 . 1 . . . . . 94 ALA CB . 52182 1 391 . 1 . 1 95 95 ALA N N 15 125.320 0.3 . 1 . . . . . 94 ALA N . 52182 1 392 . 1 . 1 96 96 THR H H 1 8.120 0.020 . 1 . . . . . 95 THR H . 52182 1 393 . 1 . 1 96 96 THR C C 13 174.358 0.3 . 1 . . . . . 95 THR C . 52182 1 394 . 1 . 1 96 96 THR CA C 13 62.039 0.3 . 1 . . . . . 95 THR CA . 52182 1 395 . 1 . 1 96 96 THR CB C 13 69.908 0.3 . 1 . . . . . 95 THR CB . 52182 1 396 . 1 . 1 96 96 THR N N 15 113.682 0.3 . 1 . . . . . 95 THR N . 52182 1 397 . 1 . 1 97 97 ALA H H 1 8.263 0.020 . 1 . . . . . 96 ALA H . 52182 1 398 . 1 . 1 97 97 ALA C C 13 177.399 0.3 . 1 . . . . . 96 ALA C . 52182 1 399 . 1 . 1 97 97 ALA CA C 13 52.534 0.3 . 1 . . . . . 96 ALA CA . 52182 1 400 . 1 . 1 97 97 ALA CB C 13 19.187 0.3 . 1 . . . . . 96 ALA CB . 52182 1 401 . 1 . 1 97 97 ALA N N 15 126.574 0.3 . 1 . . . . . 96 ALA N . 52182 1 402 . 1 . 1 98 98 ALA H H 1 8.268 0.020 . 1 . . . . . 97 ALA H . 52182 1 403 . 1 . 1 98 98 ALA C C 13 177.471 0.3 . 1 . . . . . 97 ALA C . 52182 1 404 . 1 . 1 98 98 ALA CA C 13 52.422 0.3 . 1 . . . . . 97 ALA CA . 52182 1 405 . 1 . 1 98 98 ALA CB C 13 19.123 0.3 . 1 . . . . . 97 ALA CB . 52182 1 406 . 1 . 1 98 98 ALA N N 15 123.554 0.3 . 1 . . . . . 97 ALA N . 52182 1 407 . 1 . 1 99 99 ALA H H 1 8.268 0.020 . 1 . . . . . 98 ALA H . 52182 1 408 . 1 . 1 99 99 ALA C C 13 178.256 0.3 . 1 . . . . . 98 ALA C . 52182 1 409 . 1 . 1 99 99 ALA CA C 13 52.462 0.3 . 1 . . . . . 98 ALA CA . 52182 1 410 . 1 . 1 99 99 ALA CB C 13 19.117 0.3 . 1 . . . . . 98 ALA CB . 52182 1 411 . 1 . 1 99 99 ALA N N 15 123.427 0.3 . 1 . . . . . 98 ALA N . 52182 1 412 . 1 . 1 100 100 GLY H H 1 8.362 0.020 . 1 . . . . . 99 GLY H . 52182 1 413 . 1 . 1 100 100 GLY C C 13 174.184 0.3 . 1 . . . . . 99 GLY C . 52182 1 414 . 1 . 1 100 100 GLY CA C 13 45.190 0.3 . 1 . . . . . 99 GLY CA . 52182 1 415 . 1 . 1 100 100 GLY N N 15 108.285 0.3 . 1 . . . . . 99 GLY N . 52182 1 416 . 1 . 1 101 101 GLU H H 1 8.297 0.020 . 1 . . . . . 100 GLU H . 52182 1 417 . 1 . 1 101 101 GLU C C 13 177.048 0.3 . 1 . . . . . 100 GLU C . 52182 1 418 . 1 . 1 101 101 GLU CA C 13 56.743 0.3 . 1 . . . . . 100 GLU CA . 52182 1 419 . 1 . 1 101 101 GLU CB C 13 30.260 0.3 . 1 . . . . . 100 GLU CB . 52182 1 420 . 1 . 1 101 101 GLU N N 15 120.518 0.3 . 1 . . . . . 100 GLU N . 52182 1 421 . 1 . 1 102 102 GLY H H 1 8.459 0.020 . 1 . . . . . 101 GLY H . 52182 1 422 . 1 . 1 102 102 GLY C C 13 173.886 0.3 . 1 . . . . . 101 GLY C . 52182 1 423 . 1 . 1 102 102 GLY CA C 13 45.286 0.3 . 1 . . . . . 101 GLY CA . 52182 1 424 . 1 . 1 102 102 GLY N N 15 109.847 0.3 . 1 . . . . . 101 GLY N . 52182 1 425 . 1 . 1 103 103 ASP H H 1 8.242 0.020 . 1 . . . . . 102 ASP H . 52182 1 426 . 1 . 1 103 103 ASP C C 13 176.022 0.3 . 1 . . . . . 102 ASP C . 52182 1 427 . 1 . 1 103 103 ASP CA C 13 54.409 0.3 . 1 . . . . . 102 ASP CA . 52182 1 428 . 1 . 1 103 103 ASP CB C 13 41.159 0.3 . 1 . . . . . 102 ASP CB . 52182 1 429 . 1 . 1 103 103 ASP N N 15 120.529 0.3 . 1 . . . . . 102 ASP N . 52182 1 430 . 1 . 1 104 104 ASN H H 1 8.447 0.020 . 1 . . . . . 103 ASN H . 52182 1 431 . 1 . 1 104 104 ASN C C 13 175.360 0.3 . 1 . . . . . 103 ASN C . 52182 1 432 . 1 . 1 104 104 ASN CA C 13 53.218 0.3 . 1 . . . . . 103 ASN CA . 52182 1 433 . 1 . 1 104 104 ASN CB C 13 39.194 0.3 . 1 . . . . . 103 ASN CB . 52182 1 434 . 1 . 1 104 104 ASN N N 15 119.089 0.3 . 1 . . . . . 103 ASN N . 52182 1 435 . 1 . 1 105 105 GLY H H 1 8.248 0.020 . 1 . . . . . 104 GLY H . 52182 1 436 . 1 . 1 105 105 GLY C C 13 172.049 0.3 . 1 . . . . . 104 GLY C . 52182 1 437 . 1 . 1 105 105 GLY CA C 13 44.778 0.3 . 1 . . . . . 104 GLY CA . 52182 1 438 . 1 . 1 105 105 GLY N N 15 109.129 0.3 . 1 . . . . . 104 GLY N . 52182 1 439 . 1 . 1 107 107 GLY H H 1 8.461 0.020 . 1 . . . . . 106 GLY H . 52182 1 440 . 1 . 1 107 107 GLY C C 13 174.142 0.3 . 1 . . . . . 106 GLY C . 52182 1 441 . 1 . 1 107 107 GLY CA C 13 45.259 0.3 . 1 . . . . . 106 GLY CA . 52182 1 442 . 1 . 1 107 107 GLY N N 15 108.986 0.3 . 1 . . . . . 106 GLY N . 52182 1 443 . 1 . 1 108 108 LEU H H 1 8.125 0.020 . 1 . . . . . 107 LEU H . 52182 1 444 . 1 . 1 108 108 LEU C C 13 177.398 0.3 . 1 . . . . . 107 LEU C . 52182 1 445 . 1 . 1 108 108 LEU CA C 13 55.237 0.3 . 1 . . . . . 107 LEU CA . 52182 1 446 . 1 . 1 108 108 LEU CB C 13 42.277 0.3 . 1 . . . . . 107 LEU CB . 52182 1 447 . 1 . 1 108 108 LEU N N 15 121.662 0.3 . 1 . . . . . 107 LEU N . 52182 1 448 . 1 . 1 109 109 GLN H H 1 8.411 0.020 . 1 . . . . . 108 GLN H . 52182 1 449 . 1 . 1 109 109 GLN C C 13 176.027 0.3 . 1 . . . . . 108 GLN C . 52182 1 450 . 1 . 1 109 109 GLN CA C 13 55.694 0.3 . 1 . . . . . 108 GLN CA . 52182 1 451 . 1 . 1 109 109 GLN CB C 13 29.570 0.3 . 1 . . . . . 108 GLN CB . 52182 1 452 . 1 . 1 109 109 GLN N N 15 120.831 0.3 . 1 . . . . . 108 GLN N . 52182 1 453 . 1 . 1 110 110 GLY H H 1 8.259 0.020 . 1 . . . . . 109 GLY H . 52182 1 454 . 1 . 1 110 110 GLY C C 13 171.608 0.3 . 1 . . . . . 109 GLY C . 52182 1 455 . 1 . 1 110 110 GLY CA C 13 44.561 0.3 . 1 . . . . . 109 GLY CA . 52182 1 456 . 1 . 1 110 110 GLY N N 15 110.224 0.3 . 1 . . . . . 109 GLY N . 52182 1 457 . 1 . 1 112 112 SER H H 1 8.442 0.020 . 1 . . . . . 111 SER H . 52182 1 458 . 1 . 1 112 112 SER C C 13 174.408 0.3 . 1 . . . . . 111 SER C . 52182 1 459 . 1 . 1 112 112 SER CA C 13 58.422 0.3 . 1 . . . . . 111 SER CA . 52182 1 460 . 1 . 1 112 112 SER CB C 13 63.779 0.3 . 1 . . . . . 111 SER CB . 52182 1 461 . 1 . 1 112 112 SER N N 15 116.117 0.3 . 1 . . . . . 111 SER N . 52182 1 462 . 1 . 1 113 113 ARG H H 1 8.405 0.020 . 1 . . . . . 112 ARG H . 52182 1 463 . 1 . 1 113 113 ARG C C 13 175.860 0.3 . 1 . . . . . 112 ARG C . 52182 1 464 . 1 . 1 113 113 ARG CA C 13 55.773 0.3 . 1 . . . . . 112 ARG CA . 52182 1 465 . 1 . 1 113 113 ARG CB C 13 30.869 0.3 . 1 . . . . . 112 ARG CB . 52182 1 466 . 1 . 1 113 113 ARG N N 15 123.103 0.3 . 1 . . . . . 112 ARG N . 52182 1 467 . 1 . 1 114 114 GLU H H 1 8.398 0.020 . 1 . . . . . 113 GLU H . 52182 1 468 . 1 . 1 114 114 GLU C C 13 173.932 0.3 . 1 . . . . . 113 GLU C . 52182 1 469 . 1 . 1 114 114 GLU CA C 13 54.414 0.3 . 1 . . . . . 113 GLU CA . 52182 1 470 . 1 . 1 114 114 GLU CB C 13 29.433 0.3 . 1 . . . . . 113 GLU CB . 52182 1 471 . 1 . 1 114 114 GLU N N 15 123.451 0.3 . 1 . . . . . 113 GLU N . 52182 1 472 . 1 . 1 117 117 LEU H H 1 8.280 0.020 . 1 . . . . . 116 LEU H . 52182 1 473 . 1 . 1 117 117 LEU C C 13 177.141 0.3 . 1 . . . . . 116 LEU C . 52182 1 474 . 1 . 1 117 117 LEU CA C 13 55.094 0.3 . 1 . . . . . 116 LEU CA . 52182 1 475 . 1 . 1 117 117 LEU CB C 13 42.388 0.3 . 1 . . . . . 116 LEU CB . 52182 1 476 . 1 . 1 117 117 LEU N N 15 122.550 0.3 . 1 . . . . . 116 LEU N . 52182 1 477 . 1 . 1 118 118 ALA H H 1 8.277 0.020 . 1 . . . . . 117 ALA H . 52182 1 478 . 1 . 1 118 118 ALA C C 13 177.138 0.3 . 1 . . . . . 117 ALA C . 52182 1 479 . 1 . 1 118 118 ALA CA C 13 52.289 0.3 . 1 . . . . . 117 ALA CA . 52182 1 480 . 1 . 1 118 118 ALA CB C 13 19.445 0.3 . 1 . . . . . 117 ALA CB . 52182 1 481 . 1 . 1 118 118 ALA N N 15 124.934 0.3 . 1 . . . . . 117 ALA N . 52182 1 482 . 1 . 1 119 119 ASP H H 1 8.229 0.020 . 1 . . . . . 118 ASP H . 52182 1 483 . 1 . 1 119 119 ASP C C 13 175.854 0.3 . 1 . . . . . 118 ASP C . 52182 1 484 . 1 . 1 119 119 ASP CA C 13 54.487 0.3 . 1 . . . . . 118 ASP CA . 52182 1 485 . 1 . 1 119 119 ASP CB C 13 41.098 0.3 . 1 . . . . . 118 ASP CB . 52182 1 486 . 1 . 1 119 119 ASP N N 15 119.331 0.3 . 1 . . . . . 118 ASP N . 52182 1 487 . 1 . 1 120 120 ASN H H 1 8.277 0.020 . 1 . . . . . 119 ASN H . 52182 1 488 . 1 . 1 120 120 ASN C C 13 174.771 0.3 . 1 . . . . . 119 ASN C . 52182 1 489 . 1 . 1 120 120 ASN CA C 13 53.155 0.3 . 1 . . . . . 119 ASN CA . 52182 1 490 . 1 . 1 120 120 ASN CB C 13 38.750 0.3 . 1 . . . . . 119 ASN CB . 52182 1 491 . 1 . 1 120 120 ASN N N 15 118.268 0.3 . 1 . . . . . 119 ASN N . 52182 1 492 . 1 . 1 121 121 LEU H H 1 8.087 0.020 . 1 . . . . . 120 LEU H . 52182 1 493 . 1 . 1 121 121 LEU C C 13 176.840 0.3 . 1 . . . . . 120 LEU C . 52182 1 494 . 1 . 1 121 121 LEU CA C 13 55.434 0.3 . 1 . . . . . 120 LEU CA . 52182 1 495 . 1 . 1 121 121 LEU CB C 13 42.201 0.3 . 1 . . . . . 120 LEU CB . 52182 1 496 . 1 . 1 121 121 LEU N N 15 122.004 0.3 . 1 . . . . . 120 LEU N . 52182 1 497 . 1 . 1 122 122 TYR H H 1 8.070 0.020 . 1 . . . . . 121 TYR H . 52182 1 498 . 1 . 1 122 122 TYR C C 13 175.296 0.3 . 1 . . . . . 121 TYR C . 52182 1 499 . 1 . 1 122 122 TYR CA C 13 57.342 0.3 . 1 . . . . . 121 TYR CA . 52182 1 500 . 1 . 1 122 122 TYR CB C 13 38.748 0.3 . 1 . . . . . 121 TYR CB . 52182 1 501 . 1 . 1 122 122 TYR N N 15 119.681 0.3 . 1 . . . . . 121 TYR N . 52182 1 502 . 1 . 1 123 123 ASP H H 1 8.214 0.020 . 1 . . . . . 122 ASP H . 52182 1 503 . 1 . 1 123 123 ASP C C 13 175.701 0.3 . 1 . . . . . 122 ASP C . 52182 1 504 . 1 . 1 123 123 ASP CA C 13 54.376 0.3 . 1 . . . . . 122 ASP CA . 52182 1 505 . 1 . 1 123 123 ASP CB C 13 41.377 0.3 . 1 . . . . . 122 ASP CB . 52182 1 506 . 1 . 1 123 123 ASP N N 15 122.017 0.3 . 1 . . . . . 122 ASP N . 52182 1 507 . 1 . 1 124 124 GLU H H 1 8.209 0.020 . 1 . . . . . 123 GLU H . 52182 1 508 . 1 . 1 124 124 GLU C C 13 175.265 0.3 . 1 . . . . . 123 GLU C . 52182 1 509 . 1 . 1 124 124 GLU CA C 13 56.283 0.3 . 1 . . . . . 123 GLU CA . 52182 1 510 . 1 . 1 124 124 GLU CB C 13 30.829 0.3 . 1 . . . . . 123 GLU CB . 52182 1 511 . 1 . 1 124 124 GLU N N 15 121.177 0.3 . 1 . . . . . 123 GLU N . 52182 1 512 . 1 . 1 125 125 ASP H H 1 8.039 0.020 . 1 . . . . . 124 ASP H . 52182 1 513 . 1 . 1 125 125 ASP C C 13 180.902 0.3 . 1 . . . . . 124 ASP C . 52182 1 514 . 1 . 1 125 125 ASP CA C 13 56.072 0.3 . 1 . . . . . 124 ASP CA . 52182 1 515 . 1 . 1 125 125 ASP CB C 13 42.139 0.3 . 1 . . . . . 124 ASP CB . 52182 1 516 . 1 . 1 125 125 ASP N N 15 126.971 0.3 . 1 . . . . . 124 ASP N . 52182 1 stop_ save_