data_26943 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26943 _Entry.Title ; mini monomeric TGF-b2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-15 _Entry.Accession_date 2016-11-15 _Entry.Last_release_date 2016-11-15 _Entry.Original_release_date 2016-11-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Assigned backbone chemical shifts for an engineered TGF-b2 monomer lacking the interfacial a-helix.' _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 Andrew Hinck . . . . 26943 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Pittsburgh, Dept. Structural Biology' . 26943 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26943 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 272 26943 '15N chemical shifts' 86 26943 '1H chemical shifts' 86 26943 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-06-08 2016-11-15 update BMRB 'update entry citation' 26943 1 . . 2017-04-26 2016-11-15 original author 'original release' 26943 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26944 'mini monomeric TGF-b2-7m' 26943 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26943 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28228478 _Citation.Full_citation . _Citation.Title ; An engineered TGF-beta monomer that functions as a dominant negative to block TGF-beta signaling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 292 _Citation.Journal_issue 17 _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 7173 _Citation.Page_last 7188 _Citation.Year 2017 _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 Sun-Kyung Kim . . . . 26943 1 2 Lindsey Myers . . . . 26943 1 3 Cynthia Hinck . S. . . 26943 1 4 Kristin Can . . . . 26943 1 5 Avi Thirangala . . . . 26943 1 6 Brian Iskra . . . . 26943 1 7 Molly Brothers . . . . 26943 1 8 Machell Vonberg . . . . 26943 1 9 Belinda Leal . . . . 26943 1 10 Blair Richter . . . . 26943 1 11 Ravindra Kodak . . . . 26943 1 12 Alex Taylor . B. . . 26943 1 13 Shoucheng Du . . . . 26943 1 14 Christopher Barnes . . . . 26943 1 15 Guillermo Calero . . . . 26943 1 16 Peter Hart . J. . . 26943 1 17 Matthew Hart . J. . . 26943 1 18 Borries Demeler . . . . 26943 1 19 Andrew Hinck . P. . . 26943 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Cancer 26943 1 Fibrosis 26943 1 Inhibitor 26943 1 NMR 26943 1 Signaling 26943 1 TGF 26943 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26943 _Assembly.ID 1 _Assembly.Name mmTGF-b2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'Monomeric protein, no oligomers are formed, either covalently or non-covalently' _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 mmTGF-b2 1 $mmTGF-b2 A . yes native no no . . . 26943 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signaling protein' 26943 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mmTGF-b2 _Entity.Sf_category entity _Entity.Sf_framecode mmTGF-b2 _Entity.Entry_ID 26943 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mmTGF-b2 _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 ; MALDAAYCFRNVQDNCCLRP LYIDFKRDCGWKWIHEPKGY NANFCAGACPYRNSKSPSCV SQDLEPLTILYYIGKTPKIE QLSNMIVKSCKCS ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Signaling protein' 26943 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 26943 1 2 1 ALA . 26943 1 3 2 LEU . 26943 1 4 3 ASP . 26943 1 5 4 ALA . 26943 1 6 5 ALA . 26943 1 7 6 TYR . 26943 1 8 7 CYS . 26943 1 9 8 PHE . 26943 1 10 9 ARG . 26943 1 11 10 ASN . 26943 1 12 11 VAL . 26943 1 13 12 GLN . 26943 1 14 13 ASP . 26943 1 15 14 ASN . 26943 1 16 15 CYS . 26943 1 17 16 CYS . 26943 1 18 17 LEU . 26943 1 19 18 ARG . 26943 1 20 19 PRO . 26943 1 21 20 LEU . 26943 1 22 21 TYR . 26943 1 23 22 ILE . 26943 1 24 23 ASP . 26943 1 25 24 PHE . 26943 1 26 25 LYS . 26943 1 27 26 ARG . 26943 1 28 27 ASP . 26943 1 29 28 CYS . 26943 1 30 29 GLY . 26943 1 31 30 TRP . 26943 1 32 31 LYS . 26943 1 33 32 TRP . 26943 1 34 33 ILE . 26943 1 35 34 HIS . 26943 1 36 35 GLU . 26943 1 37 36 PRO . 26943 1 38 37 LYS . 26943 1 39 38 GLY . 26943 1 40 39 TYR . 26943 1 41 40 ASN . 26943 1 42 41 ALA . 26943 1 43 42 ASN . 26943 1 44 43 PHE . 26943 1 45 44 CYS . 26943 1 46 45 ALA . 26943 1 47 46 GLY . 26943 1 48 47 ALA . 26943 1 49 48 CYS . 26943 1 50 49 PRO . 26943 1 51 50 TYR . 26943 1 52 51 ARG . 26943 1 53 52 ASN . 26943 1 54 53 SER . 26943 1 55 54 LYS . 26943 1 56 55 SER . 26943 1 57 56 PRO . 26943 1 58 57 SER . 26943 1 59 58 CYS . 26943 1 60 59 VAL . 26943 1 61 60 SER . 26943 1 62 61 GLN . 26943 1 63 62 ASP . 26943 1 64 63 LEU . 26943 1 65 64 GLU . 26943 1 66 65 PRO . 26943 1 67 66 LEU . 26943 1 68 67 THR . 26943 1 69 68 ILE . 26943 1 70 69 LEU . 26943 1 71 70 TYR . 26943 1 72 71 TYR . 26943 1 73 72 ILE . 26943 1 74 73 GLY . 26943 1 75 74 LYS . 26943 1 76 75 THR . 26943 1 77 76 PRO . 26943 1 78 77 LYS . 26943 1 79 78 ILE . 26943 1 80 79 GLU . 26943 1 81 80 GLN . 26943 1 82 81 LEU . 26943 1 83 82 SER . 26943 1 84 83 ASN . 26943 1 85 84 MET . 26943 1 86 85 ILE . 26943 1 87 86 VAL . 26943 1 88 87 LYS . 26943 1 89 88 SER . 26943 1 90 89 CYS . 26943 1 91 90 LYS . 26943 1 92 91 CYS . 26943 1 93 92 SER . 26943 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 26943 1 . ALA 2 2 26943 1 . LEU 3 3 26943 1 . ASP 4 4 26943 1 . ALA 5 5 26943 1 . ALA 6 6 26943 1 . TYR 7 7 26943 1 . CYS 8 8 26943 1 . PHE 9 9 26943 1 . ARG 10 10 26943 1 . ASN 11 11 26943 1 . VAL 12 12 26943 1 . GLN 13 13 26943 1 . ASP 14 14 26943 1 . ASN 15 15 26943 1 . CYS 16 16 26943 1 . CYS 17 17 26943 1 . LEU 18 18 26943 1 . ARG 19 19 26943 1 . PRO 20 20 26943 1 . LEU 21 21 26943 1 . TYR 22 22 26943 1 . ILE 23 23 26943 1 . ASP 24 24 26943 1 . PHE 25 25 26943 1 . LYS 26 26 26943 1 . ARG 27 27 26943 1 . ASP 28 28 26943 1 . CYS 29 29 26943 1 . GLY 30 30 26943 1 . TRP 31 31 26943 1 . LYS 32 32 26943 1 . TRP 33 33 26943 1 . ILE 34 34 26943 1 . HIS 35 35 26943 1 . GLU 36 36 26943 1 . PRO 37 37 26943 1 . LYS 38 38 26943 1 . GLY 39 39 26943 1 . TYR 40 40 26943 1 . ASN 41 41 26943 1 . ALA 42 42 26943 1 . ASN 43 43 26943 1 . PHE 44 44 26943 1 . CYS 45 45 26943 1 . ALA 46 46 26943 1 . GLY 47 47 26943 1 . ALA 48 48 26943 1 . CYS 49 49 26943 1 . PRO 50 50 26943 1 . TYR 51 51 26943 1 . ARG 52 52 26943 1 . ASN 53 53 26943 1 . SER 54 54 26943 1 . LYS 55 55 26943 1 . SER 56 56 26943 1 . PRO 57 57 26943 1 . SER 58 58 26943 1 . CYS 59 59 26943 1 . VAL 60 60 26943 1 . SER 61 61 26943 1 . GLN 62 62 26943 1 . ASP 63 63 26943 1 . LEU 64 64 26943 1 . GLU 65 65 26943 1 . PRO 66 66 26943 1 . LEU 67 67 26943 1 . THR 68 68 26943 1 . ILE 69 69 26943 1 . LEU 70 70 26943 1 . TYR 71 71 26943 1 . TYR 72 72 26943 1 . ILE 73 73 26943 1 . GLY 74 74 26943 1 . LYS 75 75 26943 1 . THR 76 76 26943 1 . PRO 77 77 26943 1 . LYS 78 78 26943 1 . ILE 79 79 26943 1 . GLU 80 80 26943 1 . GLN 81 81 26943 1 . LEU 82 82 26943 1 . SER 83 83 26943 1 . ASN 84 84 26943 1 . MET 85 85 26943 1 . ILE 86 86 26943 1 . VAL 87 87 26943 1 . LYS 88 88 26943 1 . SER 89 89 26943 1 . CYS 90 90 26943 1 . LYS 91 91 26943 1 . CYS 92 92 26943 1 . SER 93 93 26943 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 26943 _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 $mmTGF-b2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . ; This is an engineered variant of the mature growth factor domain of human TGF-b2. Because it is engineered, it does not naturally exist ; 26943 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 26943 _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 $mmTGF-b2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET32a . . 'Protein is produced using pET32a, but not as a thioredoxin fusion (the thioredoxin part was removed from the coding construct)' 26943 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26943 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 mmTGF-b2 '[U-99% 13C; U-99% 15N]' . . 1 $mmTGF-b2 . . 0.2 . . mM 0.02 . . . 26943 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % 0.2 . . . 26943 1 3 H2O 'natural abundance' . . . . . . 95 . . % 2 . . . 26943 1 4 'dibasic sodium phosphate' 'natural abundance' . . . . . . 10 . . mM 1 . . . 26943 1 5 CHAPS 'natural abundance' . . . . . . 10 . . mM 1 . . . 26943 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 26943 _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 'ionic strength' 0.06 . M 26943 1 pH 4.7 . pH 26943 1 pressure 1 . atm 26943 1 temperature 310 . K 26943 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26943 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details 'Used for data processing' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26943 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26943 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26943 _Software.ID 2 _Software.Name SPARKY _Software.Version NMRFAM-SPARKY _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26943 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26943 2 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 26943 _Software.ID 3 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 26943 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26943 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26943 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details 'Used NUS option to generate sampling schedules for triple-resonance data collection' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26943 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26943 4 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 26943 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details AV-II _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26943 _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 . 800 AV-II . . 26943 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 26943 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26943 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26943 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26943 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26943 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26943 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 26943 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '1H DSS, with IUPAC indirect referencing ratios used to reference 13C and 15N' 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 0.0 internal indirect 0.251449530 . . . . . 26943 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 26943 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.10132918 . . . . . 26943 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 26943 _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' . . . 26943 1 2 '3D CBCA(CO)NH' . . . 26943 1 3 '3D HNCACB' . . . 26943 1 4 '3D HNCO' . . . 26943 1 5 '3D HN(CA)CO' . . . 26943 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 $NMRPipe . . 26943 1 2 $SPARKY . . 26943 1 3 $PINE . . 26943 1 4 $TOPSPIN . . 26943 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 2 2 ALA H H 1 8.098 0.00 . . . . . . 1 ALA H . 26943 1 2 . 1 1 2 2 ALA C C 13 173.343 0.01 . . . . . . 1 ALA C . 26943 1 3 . 1 1 2 2 ALA CA C 13 51.706 0.10 . . . . . . 1 ALA CA . 26943 1 4 . 1 1 2 2 ALA CB C 13 19.562 0.07 . . . . . . 1 ALA CB . 26943 1 5 . 1 1 2 2 ALA N N 15 125.168 0.00 . . . . . . 1 ALA N . 26943 1 6 . 1 1 3 3 LEU H H 1 8.704 0.03 . . . . . . 2 LEU H . 26943 1 7 . 1 1 3 3 LEU C C 13 174.879 0.01 . . . . . . 2 LEU C . 26943 1 8 . 1 1 3 3 LEU CA C 13 53.357 0.06 . . . . . . 2 LEU CA . 26943 1 9 . 1 1 3 3 LEU CB C 13 39.734 0.06 . . . . . . 2 LEU CB . 26943 1 10 . 1 1 3 3 LEU N N 15 121.176 0.03 . . . . . . 2 LEU N . 26943 1 11 . 1 1 4 4 ASP H H 1 7.778 0.01 . . . . . . 3 ASP H . 26943 1 12 . 1 1 4 4 ASP C C 13 175.984 0.01 . . . . . . 3 ASP C . 26943 1 13 . 1 1 4 4 ASP CA C 13 51.497 0.04 . . . . . . 3 ASP CA . 26943 1 14 . 1 1 4 4 ASP CB C 13 42.994 0.02 . . . . . . 3 ASP CB . 26943 1 15 . 1 1 4 4 ASP N N 15 121.429 0.08 . . . . . . 3 ASP N . 26943 1 16 . 1 1 5 5 ALA H H 1 8.550 0.03 . . . . . . 4 ALA H . 26943 1 17 . 1 1 5 5 ALA C C 13 179.241 0.01 . . . . . . 4 ALA C . 26943 1 18 . 1 1 5 5 ALA CA C 13 55.576 0.17 . . . . . . 4 ALA CA . 26943 1 19 . 1 1 5 5 ALA CB C 13 18.843 0.11 . . . . . . 4 ALA CB . 26943 1 20 . 1 1 5 5 ALA N N 15 122.998 0.01 . . . . . . 4 ALA N . 26943 1 21 . 1 1 6 6 ALA H H 1 7.684 0.02 . . . . . . 5 ALA H . 26943 1 22 . 1 1 6 6 ALA C C 13 179.179 0.01 . . . . . . 5 ALA C . 26943 1 23 . 1 1 6 6 ALA CA C 13 54.778 0.06 . . . . . . 5 ALA CA . 26943 1 24 . 1 1 6 6 ALA CB C 13 18.198 0.10 . . . . . . 5 ALA CB . 26943 1 25 . 1 1 6 6 ALA N N 15 119.292 0.04 . . . . . . 5 ALA N . 26943 1 26 . 1 1 7 7 TYR H H 1 7.669 0.00 . . . . . . 6 TYR H . 26943 1 27 . 1 1 7 7 TYR C C 13 178.333 0.02 . . . . . . 6 TYR C . 26943 1 28 . 1 1 7 7 TYR CA C 13 60.415 0.06 . . . . . . 6 TYR CA . 26943 1 29 . 1 1 7 7 TYR CB C 13 40.385 0.02 . . . . . . 6 TYR CB . 26943 1 30 . 1 1 7 7 TYR N N 15 115.415 0.12 . . . . . . 6 TYR N . 26943 1 31 . 1 1 8 8 CYS H H 1 8.883 0.02 . . . . . . 7 CYS H . 26943 1 32 . 1 1 8 8 CYS C C 13 176.412 0.01 . . . . . . 7 CYS C . 26943 1 33 . 1 1 8 8 CYS CA C 13 57.487 0.33 . . . . . . 7 CYS CA . 26943 1 34 . 1 1 8 8 CYS CB C 13 40.508 0.01 . . . . . . 7 CYS CB . 26943 1 35 . 1 1 8 8 CYS N N 15 115.148 0.06 . . . . . . 7 CYS N . 26943 1 36 . 1 1 9 9 PHE H H 1 8.465 0.02 . . . . . . 8 PHE H . 26943 1 37 . 1 1 9 9 PHE C C 13 176.676 0.03 . . . . . . 8 PHE C . 26943 1 38 . 1 1 9 9 PHE CA C 13 56.340 0.04 . . . . . . 8 PHE CA . 26943 1 39 . 1 1 9 9 PHE CB C 13 35.925 0.08 . . . . . . 8 PHE CB . 26943 1 40 . 1 1 9 9 PHE N N 15 117.153 0.18 . . . . . . 8 PHE N . 26943 1 41 . 1 1 10 10 ARG H H 1 7.141 0.03 . . . . . . 9 ARG H . 26943 1 42 . 1 1 10 10 ARG C C 13 175.044 0.01 . . . . . . 9 ARG C . 26943 1 43 . 1 1 10 10 ARG CA C 13 56.614 0.14 . . . . . . 9 ARG CA . 26943 1 44 . 1 1 10 10 ARG CB C 13 31.102 0.05 . . . . . . 9 ARG CB . 26943 1 45 . 1 1 10 10 ARG N N 15 116.452 0.14 . . . . . . 9 ARG N . 26943 1 46 . 1 1 11 11 ASN H H 1 7.407 0.03 . . . . . . 10 ASN H . 26943 1 47 . 1 1 11 11 ASN C C 13 173.384 0.00 . . . . . . 10 ASN C . 26943 1 48 . 1 1 11 11 ASN CA C 13 52.610 0.08 . . . . . . 10 ASN CA . 26943 1 49 . 1 1 11 11 ASN CB C 13 39.595 0.03 . . . . . . 10 ASN CB . 26943 1 50 . 1 1 11 11 ASN N N 15 117.951 0.01 . . . . . . 10 ASN N . 26943 1 51 . 1 1 12 12 VAL H H 1 8.163 0.07 . . . . . . 11 VAL H . 26943 1 52 . 1 1 12 12 VAL C C 13 175.744 0.72 . . . . . . 11 VAL C . 26943 1 53 . 1 1 12 12 VAL CA C 13 63.695 0.02 . . . . . . 11 VAL CA . 26943 1 54 . 1 1 12 12 VAL CB C 13 31.498 0.03 . . . . . . 11 VAL CB . 26943 1 55 . 1 1 12 12 VAL N N 15 121.920 0.17 . . . . . . 11 VAL N . 26943 1 56 . 1 1 13 13 GLN H H 1 8.478 0.03 . . . . . . 12 GLN H . 26943 1 57 . 1 1 13 13 GLN C C 13 175.599 0.01 . . . . . . 12 GLN C . 26943 1 58 . 1 1 13 13 GLN CA C 13 54.616 0.09 . . . . . . 12 GLN CA . 26943 1 59 . 1 1 13 13 GLN CB C 13 31.349 0.06 . . . . . . 12 GLN CB . 26943 1 60 . 1 1 13 13 GLN N N 15 124.416 0.17 . . . . . . 12 GLN N . 26943 1 61 . 1 1 14 14 ASP H H 1 8.707 0.03 . . . . . . 13 ASP H . 26943 1 62 . 1 1 14 14 ASP C C 13 177.048 0.01 . . . . . . 13 ASP C . 26943 1 63 . 1 1 14 14 ASP CA C 13 55.434 0.04 . . . . . . 13 ASP CA . 26943 1 64 . 1 1 14 14 ASP CB C 13 41.098 0.06 . . . . . . 13 ASP CB . 26943 1 65 . 1 1 14 14 ASP N N 15 120.949 0.02 . . . . . . 13 ASP N . 26943 1 66 . 1 1 15 15 ASN H H 1 7.637 0.01 . . . . . . 14 ASN H . 26943 1 67 . 1 1 15 15 ASN C C 13 174.074 0.01 . . . . . . 14 ASN C . 26943 1 68 . 1 1 15 15 ASN CA C 13 53.696 0.12 . . . . . . 14 ASN CA . 26943 1 69 . 1 1 15 15 ASN CB C 13 39.485 0.04 . . . . . . 14 ASN CB . 26943 1 70 . 1 1 15 15 ASN N N 15 117.393 0.04 . . . . . . 14 ASN N . 26943 1 71 . 1 1 16 16 CYS H H 1 8.590 0.03 . . . . . . 15 CYS H . 26943 1 72 . 1 1 16 16 CYS C C 13 172.228 0.02 . . . . . . 15 CYS C . 26943 1 73 . 1 1 16 16 CYS CA C 13 55.469 0.09 . . . . . . 15 CYS CA . 26943 1 74 . 1 1 16 16 CYS CB C 13 35.279 0.06 . . . . . . 15 CYS CB . 26943 1 75 . 1 1 16 16 CYS N N 15 116.153 0.09 . . . . . . 15 CYS N . 26943 1 76 . 1 1 17 17 CYS H H 1 8.090 0.00 . . . . . . 16 CYS H . 26943 1 77 . 1 1 17 17 CYS C C 13 171.253 0.02 . . . . . . 16 CYS C . 26943 1 78 . 1 1 17 17 CYS CA C 13 59.374 0.07 . . . . . . 16 CYS CA . 26943 1 79 . 1 1 17 17 CYS CB C 13 39.611 0.07 . . . . . . 16 CYS CB . 26943 1 80 . 1 1 17 17 CYS N N 15 124.890 0.06 . . . . . . 16 CYS N . 26943 1 81 . 1 1 18 18 LEU H H 1 7.633 0.00 . . . . . . 17 LEU H . 26943 1 82 . 1 1 18 18 LEU C C 13 174.558 0.01 . . . . . . 17 LEU C . 26943 1 83 . 1 1 18 18 LEU CA C 13 55.696 0.04 . . . . . . 17 LEU CA . 26943 1 84 . 1 1 18 18 LEU CB C 13 43.979 0.06 . . . . . . 17 LEU CB . 26943 1 85 . 1 1 18 18 LEU N N 15 125.468 0.02 . . . . . . 17 LEU N . 26943 1 86 . 1 1 19 19 ARG H H 1 9.140 0.01 . . . . . . 18 ARG H . 26943 1 87 . 1 1 19 19 ARG C C 13 172.983 0.00 . . . . . . 18 ARG C . 26943 1 88 . 1 1 19 19 ARG CA C 13 50.712 0.00 . . . . . . 18 ARG CA . 26943 1 89 . 1 1 19 19 ARG CB C 13 29.838 0.00 . . . . . . 18 ARG CB . 26943 1 90 . 1 1 19 19 ARG N N 15 125.742 0.02 . . . . . . 18 ARG N . 26943 1 91 . 1 1 20 20 PRO C C 13 176.968 0.00 . . . . . . 19 PRO C . 26943 1 92 . 1 1 20 20 PRO CA C 13 62.186 0.00 . . . . . . 19 PRO CA . 26943 1 93 . 1 1 20 20 PRO CB C 13 31.885 0.03 . . . . . . 19 PRO CB . 26943 1 94 . 1 1 21 21 LEU H H 1 7.700 0.00 . . . . . . 20 LEU H . 26943 1 95 . 1 1 21 21 LEU C C 13 173.395 0.01 . . . . . . 20 LEU C . 26943 1 96 . 1 1 21 21 LEU CA C 13 56.853 0.07 . . . . . . 20 LEU CA . 26943 1 97 . 1 1 21 21 LEU CB C 13 44.845 0.09 . . . . . . 20 LEU CB . 26943 1 98 . 1 1 21 21 LEU N N 15 119.040 0.01 . . . . . . 20 LEU N . 26943 1 99 . 1 1 22 22 TYR H H 1 8.658 0.03 . . . . . . 21 TYR H . 26943 1 100 . 1 1 22 22 TYR C C 13 173.738 0.01 . . . . . . 21 TYR C . 26943 1 101 . 1 1 22 22 TYR CA C 13 57.096 0.06 . . . . . . 21 TYR CA . 26943 1 102 . 1 1 22 22 TYR CB C 13 39.721 0.04 . . . . . . 21 TYR CB . 26943 1 103 . 1 1 22 22 TYR N N 15 131.314 0.03 . . . . . . 21 TYR N . 26943 1 104 . 1 1 23 23 ILE H H 1 7.798 0.01 . . . . . . 22 ILE H . 26943 1 105 . 1 1 23 23 ILE C C 13 172.420 0.01 . . . . . . 22 ILE C . 26943 1 106 . 1 1 23 23 ILE CA C 13 58.147 0.19 . . . . . . 22 ILE CA . 26943 1 107 . 1 1 23 23 ILE CB C 13 39.295 0.16 . . . . . . 22 ILE CB . 26943 1 108 . 1 1 23 23 ILE N N 15 127.766 0.02 . . . . . . 22 ILE N . 26943 1 109 . 1 1 24 24 ASP H H 1 9.073 0.01 . . . . . . 23 ASP H . 26943 1 110 . 1 1 24 24 ASP C C 13 177.235 0.01 . . . . . . 23 ASP C . 26943 1 111 . 1 1 24 24 ASP CA C 13 52.685 0.09 . . . . . . 23 ASP CA . 26943 1 112 . 1 1 24 24 ASP CB C 13 44.370 0.07 . . . . . . 23 ASP CB . 26943 1 113 . 1 1 24 24 ASP N N 15 127.766 0.02 . . . . . . 23 ASP N . 26943 1 114 . 1 1 25 25 PHE H H 1 8.210 0.00 . . . . . . 24 PHE H . 26943 1 115 . 1 1 25 25 PHE C C 13 178.093 0.01 . . . . . . 24 PHE C . 26943 1 116 . 1 1 25 25 PHE CA C 13 63.876 0.06 . . . . . . 24 PHE CA . 26943 1 117 . 1 1 25 25 PHE CB C 13 38.605 0.05 . . . . . . 24 PHE CB . 26943 1 118 . 1 1 25 25 PHE N N 15 125.227 0.03 . . . . . . 24 PHE N . 26943 1 119 . 1 1 26 26 LYS H H 1 8.789 0.02 . . . . . . 25 LYS H . 26943 1 120 . 1 1 26 26 LYS C C 13 178.401 0.01 . . . . . . 25 LYS C . 26943 1 121 . 1 1 26 26 LYS CA C 13 60.689 0.05 . . . . . . 25 LYS CA . 26943 1 122 . 1 1 26 26 LYS CB C 13 32.805 0.05 . . . . . . 25 LYS CB . 26943 1 123 . 1 1 26 26 LYS N N 15 120.297 0.05 . . . . . . 25 LYS N . 26943 1 124 . 1 1 27 27 ARG H H 1 8.872 0.01 . . . . . . 26 ARG H . 26943 1 125 . 1 1 27 27 ARG C C 13 177.552 0.00 . . . . . . 26 ARG C . 26943 1 126 . 1 1 27 27 ARG CA C 13 59.021 0.07 . . . . . . 26 ARG CA . 26943 1 127 . 1 1 27 27 ARG CB C 13 31.490 0.07 . . . . . . 26 ARG CB . 26943 1 128 . 1 1 27 27 ARG N N 15 119.557 0.01 . . . . . . 26 ARG N . 26943 1 129 . 1 1 28 28 ASP H H 1 8.389 0.01 . . . . . . 27 ASP H . 26943 1 130 . 1 1 28 28 ASP C C 13 176.757 0.00 . . . . . . 27 ASP C . 26943 1 131 . 1 1 28 28 ASP CA C 13 56.717 0.08 . . . . . . 27 ASP CA . 26943 1 132 . 1 1 28 28 ASP CB C 13 41.626 0.04 . . . . . . 27 ASP CB . 26943 1 133 . 1 1 28 28 ASP N N 15 113.395 0.07 . . . . . . 27 ASP N . 26943 1 134 . 1 1 29 29 CYS H H 1 6.563 0.02 . . . . . . 28 CYS H . 26943 1 135 . 1 1 29 29 CYS C C 13 176.730 0.05 . . . . . . 28 CYS C . 26943 1 136 . 1 1 29 29 CYS CA C 13 54.273 0.01 . . . . . . 28 CYS CA . 26943 1 137 . 1 1 29 29 CYS CB C 13 41.706 0.02 . . . . . . 28 CYS CB . 26943 1 138 . 1 1 29 29 CYS N N 15 113.666 0.03 . . . . . . 28 CYS N . 26943 1 139 . 1 1 30 30 GLY H H 1 7.248 0.00 . . . . . . 29 GLY H . 26943 1 140 . 1 1 30 30 GLY C C 13 175.707 0.02 . . . . . . 29 GLY C . 26943 1 141 . 1 1 30 30 GLY CA C 13 46.376 0.05 . . . . . . 29 GLY CA . 26943 1 142 . 1 1 30 30 GLY N N 15 106.528 0.02 . . . . . . 29 GLY N . 26943 1 143 . 1 1 31 31 TRP H H 1 7.967 0.00 . . . . . . 30 TRP H . 26943 1 144 . 1 1 31 31 TRP C C 13 176.175 0.00 . . . . . . 30 TRP C . 26943 1 145 . 1 1 31 31 TRP CA C 13 54.343 0.06 . . . . . . 30 TRP CA . 26943 1 146 . 1 1 31 31 TRP CB C 13 29.069 0.06 . . . . . . 30 TRP CB . 26943 1 147 . 1 1 31 31 TRP N N 15 122.890 0.07 . . . . . . 30 TRP N . 26943 1 148 . 1 1 32 32 LYS H H 1 8.557 0.06 . . . . . . 31 LYS H . 26943 1 149 . 1 1 32 32 LYS C C 13 175.886 0.01 . . . . . . 31 LYS C . 26943 1 150 . 1 1 32 32 LYS CA C 13 57.455 0.00 . . . . . . 31 LYS CA . 26943 1 151 . 1 1 32 32 LYS CB C 13 32.675 0.09 . . . . . . 31 LYS CB . 26943 1 152 . 1 1 32 32 LYS N N 15 121.412 0.02 . . . . . . 31 LYS N . 26943 1 153 . 1 1 33 33 TRP H H 1 7.160 0.01 . . . . . . 32 TRP H . 26943 1 154 . 1 1 33 33 TRP C C 13 175.878 0.00 . . . . . . 32 TRP C . 26943 1 155 . 1 1 33 33 TRP CA C 13 56.281 0.06 . . . . . . 32 TRP CA . 26943 1 156 . 1 1 33 33 TRP CB C 13 29.058 0.04 . . . . . . 32 TRP CB . 26943 1 157 . 1 1 33 33 TRP N N 15 114.958 0.02 . . . . . . 32 TRP N . 26943 1 158 . 1 1 34 34 ILE H H 1 6.759 0.01 . . . . . . 33 ILE H . 26943 1 159 . 1 1 34 34 ILE C C 13 175.625 0.01 . . . . . . 33 ILE C . 26943 1 160 . 1 1 34 34 ILE CA C 13 62.802 0.05 . . . . . . 33 ILE CA . 26943 1 161 . 1 1 34 34 ILE CB C 13 37.885 0.10 . . . . . . 33 ILE CB . 26943 1 162 . 1 1 34 34 ILE N N 15 121.605 0.10 . . . . . . 33 ILE N . 26943 1 163 . 1 1 35 35 HIS H H 1 9.015 0.01 . . . . . . 34 HIS H . 26943 1 164 . 1 1 35 35 HIS C C 13 174.669 0.00 . . . . . . 34 HIS C . 26943 1 165 . 1 1 35 35 HIS CA C 13 58.608 0.20 . . . . . . 34 HIS CA . 26943 1 166 . 1 1 35 35 HIS CB C 13 31.424 0.15 . . . . . . 34 HIS CB . 26943 1 167 . 1 1 35 35 HIS N N 15 127.291 0.02 . . . . . . 34 HIS N . 26943 1 168 . 1 1 36 36 GLU H H 1 7.997 0.00 . . . . . . 35 GLU H . 26943 1 169 . 1 1 36 36 GLU C C 13 173.302 0.00 . . . . . . 35 GLU C . 26943 1 170 . 1 1 36 36 GLU CA C 13 53.933 0.00 . . . . . . 35 GLU CA . 26943 1 171 . 1 1 36 36 GLU CB C 13 34.646 0.00 . . . . . . 35 GLU CB . 26943 1 172 . 1 1 36 36 GLU N N 15 116.121 0.12 . . . . . . 35 GLU N . 26943 1 173 . 1 1 37 37 PRO C C 13 175.483 0.01 . . . . . . 36 PRO C . 26943 1 174 . 1 1 37 37 PRO CA C 13 62.814 0.00 . . . . . . 36 PRO CA . 26943 1 175 . 1 1 37 37 PRO CB C 13 34.797 0.05 . . . . . . 36 PRO CB . 26943 1 176 . 1 1 38 38 LYS H H 1 8.804 0.03 . . . . . . 37 LYS H . 26943 1 177 . 1 1 38 38 LYS C C 13 177.230 0.00 . . . . . . 37 LYS C . 26943 1 178 . 1 1 38 38 LYS CA C 13 57.931 0.10 . . . . . . 37 LYS CA . 26943 1 179 . 1 1 38 38 LYS CB C 13 32.520 0.11 . . . . . . 37 LYS CB . 26943 1 180 . 1 1 38 38 LYS N N 15 116.489 0.03 . . . . . . 37 LYS N . 26943 1 181 . 1 1 39 39 GLY H H 1 7.714 0.00 . . . . . . 38 GLY H . 26943 1 182 . 1 1 39 39 GLY C C 13 170.429 0.00 . . . . . . 38 GLY C . 26943 1 183 . 1 1 39 39 GLY CA C 13 46.083 0.01 . . . . . . 38 GLY CA . 26943 1 184 . 1 1 39 39 GLY N N 15 105.837 0.03 . . . . . . 38 GLY N . 26943 1 185 . 1 1 40 40 TYR H H 1 8.237 0.00 . . . . . . 39 TYR H . 26943 1 186 . 1 1 40 40 TYR C C 13 171.515 0.02 . . . . . . 39 TYR C . 26943 1 187 . 1 1 40 40 TYR CA C 13 55.942 0.10 . . . . . . 39 TYR CA . 26943 1 188 . 1 1 40 40 TYR CB C 13 40.797 0.05 . . . . . . 39 TYR CB . 26943 1 189 . 1 1 40 40 TYR N N 15 116.968 0.06 . . . . . . 39 TYR N . 26943 1 190 . 1 1 41 41 ASN H H 1 8.560 0.02 . . . . . . 40 ASN H . 26943 1 191 . 1 1 41 41 ASN C C 13 171.854 0.00 . . . . . . 40 ASN C . 26943 1 192 . 1 1 41 41 ASN CA C 13 53.368 0.05 . . . . . . 40 ASN CA . 26943 1 193 . 1 1 41 41 ASN CB C 13 38.482 0.04 . . . . . . 40 ASN CB . 26943 1 194 . 1 1 41 41 ASN N N 15 119.827 0.07 . . . . . . 40 ASN N . 26943 1 195 . 1 1 42 42 ALA H H 1 7.313 0.01 . . . . . . 41 ALA H . 26943 1 196 . 1 1 42 42 ALA C C 13 177.112 0.01 . . . . . . 41 ALA C . 26943 1 197 . 1 1 42 42 ALA CA C 13 55.340 0.04 . . . . . . 41 ALA CA . 26943 1 198 . 1 1 42 42 ALA CB C 13 21.823 0.07 . . . . . . 41 ALA CB . 26943 1 199 . 1 1 42 42 ALA N N 15 130.963 0.03 . . . . . . 41 ALA N . 26943 1 200 . 1 1 43 43 ASN H H 1 7.679 0.02 . . . . . . 42 ASN H . 26943 1 201 . 1 1 43 43 ASN C C 13 170.889 0.01 . . . . . . 42 ASN C . 26943 1 202 . 1 1 43 43 ASN CA C 13 55.263 0.08 . . . . . . 42 ASN CA . 26943 1 203 . 1 1 43 43 ASN CB C 13 40.612 0.03 . . . . . . 42 ASN CB . 26943 1 204 . 1 1 43 43 ASN N N 15 131.377 0.03 . . . . . . 42 ASN N . 26943 1 205 . 1 1 44 44 PHE H H 1 8.145 0.00 . . . . . . 43 PHE H . 26943 1 206 . 1 1 44 44 PHE C C 13 172.609 0.01 . . . . . . 43 PHE C . 26943 1 207 . 1 1 44 44 PHE CA C 13 57.473 0.04 . . . . . . 43 PHE CA . 26943 1 208 . 1 1 44 44 PHE CB C 13 40.108 0.08 . . . . . . 43 PHE CB . 26943 1 209 . 1 1 44 44 PHE N N 15 107.250 0.05 . . . . . . 43 PHE N . 26943 1 210 . 1 1 45 45 CYS H H 1 8.783 0.04 . . . . . . 44 CYS H . 26943 1 211 . 1 1 45 45 CYS C C 13 173.446 0.01 . . . . . . 44 CYS C . 26943 1 212 . 1 1 45 45 CYS CA C 13 54.559 0.07 . . . . . . 44 CYS CA . 26943 1 213 . 1 1 45 45 CYS CB C 13 42.618 0.07 . . . . . . 44 CYS CB . 26943 1 214 . 1 1 45 45 CYS N N 15 118.889 0.07 . . . . . . 44 CYS N . 26943 1 215 . 1 1 46 46 ALA H H 1 24.890 50.51 . . . . . . 45 ALA H . 26943 1 216 . 1 1 46 46 ALA C C 13 177.271 0.62 . . . . . . 45 ALA C . 26943 1 217 . 1 1 46 46 ALA CA C 13 52.962 0.04 . . . . . . 45 ALA CA . 26943 1 218 . 1 1 46 46 ALA CB C 13 23.661 0.08 . . . . . . 45 ALA CB . 26943 1 219 . 1 1 46 46 ALA N N 15 121.051 0.08 . . . . . . 45 ALA N . 26943 1 220 . 1 1 47 47 GLY H H 1 9.034 0.03 . . . . . . 46 GLY H . 26943 1 221 . 1 1 47 47 GLY C C 13 172.683 0.78 . . . . . . 46 GLY C . 26943 1 222 . 1 1 47 47 GLY CA C 13 43.889 0.04 . . . . . . 46 GLY CA . 26943 1 223 . 1 1 47 47 GLY N N 15 99.811 28.09 . . . . . . 46 GLY N . 26943 1 224 . 1 1 48 48 ALA H H 1 7.998 0.01 . . . . . . 47 ALA H . 26943 1 225 . 1 1 48 48 ALA C C 13 178.271 0.00 . . . . . . 47 ALA C . 26943 1 226 . 1 1 48 48 ALA CA C 13 53.641 0.07 . . . . . . 47 ALA CA . 26943 1 227 . 1 1 48 48 ALA CB C 13 19.958 0.08 . . . . . . 47 ALA CB . 26943 1 228 . 1 1 48 48 ALA N N 15 120.335 0.05 . . . . . . 47 ALA N . 26943 1 229 . 1 1 49 49 CYS H H 1 8.519 0.03 . . . . . . 48 CYS H . 26943 1 230 . 1 1 49 49 CYS C C 13 171.702 0.00 . . . . . . 48 CYS C . 26943 1 231 . 1 1 49 49 CYS CA C 13 53.898 0.00 . . . . . . 48 CYS CA . 26943 1 232 . 1 1 49 49 CYS CB C 13 44.070 0.00 . . . . . . 48 CYS CB . 26943 1 233 . 1 1 49 49 CYS N N 15 120.356 0.02 . . . . . . 48 CYS N . 26943 1 234 . 1 1 50 50 PRO C C 13 175.786 0.00 . . . . . . 49 PRO C . 26943 1 235 . 1 1 50 50 PRO CA C 13 63.196 0.07 . . . . . . 49 PRO CA . 26943 1 236 . 1 1 50 50 PRO CB C 13 31.963 0.01 . . . . . . 49 PRO CB . 26943 1 237 . 1 1 51 51 TYR H H 1 8.227 0.04 . . . . . . 50 TYR H . 26943 1 238 . 1 1 51 51 TYR C C 13 175.830 0.01 . . . . . . 50 TYR C . 26943 1 239 . 1 1 51 51 TYR CA C 13 58.818 0.03 . . . . . . 50 TYR CA . 26943 1 240 . 1 1 51 51 TYR CB C 13 38.908 0.03 . . . . . . 50 TYR CB . 26943 1 241 . 1 1 51 51 TYR N N 15 121.143 0.05 . . . . . . 50 TYR N . 26943 1 242 . 1 1 52 52 ARG H H 1 7.825 0.01 . . . . . . 51 ARG H . 26943 1 243 . 1 1 52 52 ARG C C 13 174.659 0.00 . . . . . . 51 ARG C . 26943 1 244 . 1 1 52 52 ARG CA C 13 55.392 0.04 . . . . . . 51 ARG CA . 26943 1 245 . 1 1 52 52 ARG CB C 13 32.457 0.07 . . . . . . 51 ARG CB . 26943 1 246 . 1 1 52 52 ARG N N 15 124.145 0.14 . . . . . . 51 ARG N . 26943 1 247 . 1 1 53 53 ASN H H 1 8.352 0.03 . . . . . . 52 ASN H . 26943 1 248 . 1 1 53 53 ASN C C 13 177.515 0.00 . . . . . . 52 ASN C . 26943 1 249 . 1 1 53 53 ASN CA C 13 53.636 0.09 . . . . . . 52 ASN CA . 26943 1 250 . 1 1 53 53 ASN CB C 13 18.717 0.12 . . . . . . 52 ASN CB . 26943 1 251 . 1 1 53 53 ASN N N 15 125.075 0.05 . . . . . . 52 ASN N . 26943 1 252 . 1 1 54 54 SER H H 1 8.037 0.02 . . . . . . 53 SER H . 26943 1 253 . 1 1 54 54 SER C C 13 173.888 0.01 . . . . . . 53 SER C . 26943 1 254 . 1 1 54 54 SER CA C 13 59.420 0.08 . . . . . . 53 SER CA . 26943 1 255 . 1 1 54 54 SER CB C 13 63.388 0.05 . . . . . . 53 SER CB . 26943 1 256 . 1 1 54 54 SER N N 15 111.695 0.09 . . . . . . 53 SER N . 26943 1 257 . 1 1 55 55 LYS H H 1 7.847 0.01 . . . . . . 54 LYS H . 26943 1 258 . 1 1 55 55 LYS C C 13 175.276 0.01 . . . . . . 54 LYS C . 26943 1 259 . 1 1 55 55 LYS CA C 13 55.928 0.08 . . . . . . 54 LYS CA . 26943 1 260 . 1 1 55 55 LYS CB C 13 33.665 0.05 . . . . . . 54 LYS CB . 26943 1 261 . 1 1 55 55 LYS N N 15 120.743 0.01 . . . . . . 54 LYS N . 26943 1 262 . 1 1 56 56 SER H H 1 8.407 0.03 . . . . . . 55 SER H . 26943 1 263 . 1 1 56 56 SER C C 13 172.628 0.00 . . . . . . 55 SER C . 26943 1 264 . 1 1 56 56 SER CA C 13 56.359 0.00 . . . . . . 55 SER CA . 26943 1 265 . 1 1 56 56 SER CB C 13 63.409 0.00 . . . . . . 55 SER CB . 26943 1 266 . 1 1 56 56 SER N N 15 118.586 0.04 . . . . . . 55 SER N . 26943 1 267 . 1 1 57 57 PRO C C 13 175.899 0.00 . . . . . . 56 PRO C . 26943 1 268 . 1 1 57 57 PRO CA C 13 62.831 0.10 . . . . . . 56 PRO CA . 26943 1 269 . 1 1 57 57 PRO CB C 13 32.880 0.07 . . . . . . 56 PRO CB . 26943 1 270 . 1 1 58 58 SER H H 1 8.718 0.01 . . . . . . 57 SER H . 26943 1 271 . 1 1 58 58 SER C C 13 172.057 0.01 . . . . . . 57 SER C . 26943 1 272 . 1 1 58 58 SER CA C 13 57.765 0.07 . . . . . . 57 SER CA . 26943 1 273 . 1 1 58 58 SER CB C 13 65.947 0.01 . . . . . . 57 SER CB . 26943 1 274 . 1 1 58 58 SER N N 15 115.700 0.02 . . . . . . 57 SER N . 26943 1 275 . 1 1 59 59 CYS H H 1 8.518 0.02 . . . . . . 58 CYS H . 26943 1 276 . 1 1 59 59 CYS C C 13 173.821 0.00 . . . . . . 58 CYS C . 26943 1 277 . 1 1 59 59 CYS CA C 13 54.938 0.06 . . . . . . 58 CYS CA . 26943 1 278 . 1 1 59 59 CYS CB C 13 37.020 0.00 . . . . . . 58 CYS CB . 26943 1 279 . 1 1 59 59 CYS N N 15 124.500 0.06 . . . . . . 58 CYS N . 26943 1 280 . 1 1 60 60 VAL H H 1 9.267 0.02 . . . . . . 59 VAL H . 26943 1 281 . 1 1 60 60 VAL C C 13 174.488 0.01 . . . . . . 59 VAL C . 26943 1 282 . 1 1 60 60 VAL CA C 13 59.168 0.06 . . . . . . 59 VAL CA . 26943 1 283 . 1 1 60 60 VAL CB C 13 36.944 0.11 . . . . . . 59 VAL CB . 26943 1 284 . 1 1 60 60 VAL N N 15 122.653 0.03 . . . . . . 59 VAL N . 26943 1 285 . 1 1 61 61 SER H H 1 8.271 0.03 . . . . . . 60 SER H . 26943 1 286 . 1 1 61 61 SER C C 13 173.536 0.01 . . . . . . 60 SER C . 26943 1 287 . 1 1 61 61 SER CA C 13 59.365 0.01 . . . . . . 60 SER CA . 26943 1 288 . 1 1 61 61 SER CB C 13 64.605 0.03 . . . . . . 60 SER CB . 26943 1 289 . 1 1 61 61 SER N N 15 114.809 0.03 . . . . . . 60 SER N . 26943 1 290 . 1 1 62 62 GLN H H 1 8.752 0.01 . . . . . . 61 GLN H . 26943 1 291 . 1 1 62 62 GLN C C 13 173.503 0.03 . . . . . . 61 GLN C . 26943 1 292 . 1 1 62 62 GLN CA C 13 56.338 0.00 . . . . . . 61 GLN CA . 26943 1 293 . 1 1 62 62 GLN CB C 13 29.241 0.00 . . . . . . 61 GLN CB . 26943 1 294 . 1 1 62 62 GLN N N 15 122.844 0.04 . . . . . . 61 GLN N . 26943 1 295 . 1 1 63 63 ASP H H 1 7.430 0.01 . . . . . . 62 ASP H . 26943 1 296 . 1 1 63 63 ASP C C 13 174.197 0.01 . . . . . . 62 ASP C . 26943 1 297 . 1 1 63 63 ASP CA C 13 54.575 0.01 . . . . . . 62 ASP CA . 26943 1 298 . 1 1 63 63 ASP CB C 13 42.455 0.02 . . . . . . 62 ASP CB . 26943 1 299 . 1 1 63 63 ASP N N 15 117.993 0.04 . . . . . . 62 ASP N . 26943 1 300 . 1 1 64 64 LEU H H 1 8.499 0.03 . . . . . . 63 LEU H . 26943 1 301 . 1 1 64 64 LEU C C 13 176.611 0.00 . . . . . . 63 LEU C . 26943 1 302 . 1 1 64 64 LEU CA C 13 53.967 0.08 . . . . . . 63 LEU CA . 26943 1 303 . 1 1 64 64 LEU CB C 13 46.685 0.04 . . . . . . 63 LEU CB . 26943 1 304 . 1 1 64 64 LEU N N 15 123.442 0.02 . . . . . . 63 LEU N . 26943 1 305 . 1 1 65 65 GLU H H 1 9.499 0.01 . . . . . . 64 GLU H . 26943 1 306 . 1 1 65 65 GLU C C 13 174.008 0.00 . . . . . . 64 GLU C . 26943 1 307 . 1 1 65 65 GLU CA C 13 53.548 0.00 . . . . . . 64 GLU CA . 26943 1 308 . 1 1 65 65 GLU CB C 13 33.335 0.00 . . . . . . 64 GLU CB . 26943 1 309 . 1 1 65 65 GLU N N 15 121.059 0.06 . . . . . . 64 GLU N . 26943 1 310 . 1 1 66 66 PRO C C 13 174.679 0.00 . . . . . . 65 PRO C . 26943 1 311 . 1 1 66 66 PRO CA C 13 62.017 0.05 . . . . . . 65 PRO CA . 26943 1 312 . 1 1 66 66 PRO CB C 13 34.157 0.00 . . . . . . 65 PRO CB . 26943 1 313 . 1 1 67 67 LEU H H 1 8.432 0.01 . . . . . . 66 LEU H . 26943 1 314 . 1 1 67 67 LEU C C 13 175.423 0.01 . . . . . . 66 LEU C . 26943 1 315 . 1 1 67 67 LEU CA C 13 53.665 0.02 . . . . . . 66 LEU CA . 26943 1 316 . 1 1 67 67 LEU CB C 13 47.568 0.03 . . . . . . 66 LEU CB . 26943 1 317 . 1 1 67 67 LEU N N 15 118.975 0.04 . . . . . . 66 LEU N . 26943 1 318 . 1 1 68 68 THR H H 1 8.502 0.03 . . . . . . 67 THR H . 26943 1 319 . 1 1 68 68 THR C C 13 173.476 0.01 . . . . . . 67 THR C . 26943 1 320 . 1 1 68 68 THR CA C 13 63.440 0.13 . . . . . . 67 THR CA . 26943 1 321 . 1 1 68 68 THR CB C 13 68.793 0.04 . . . . . . 67 THR CB . 26943 1 322 . 1 1 68 68 THR N N 15 125.128 0.07 . . . . . . 67 THR N . 26943 1 323 . 1 1 69 69 ILE H H 1 8.935 0.01 . . . . . . 68 ILE H . 26943 1 324 . 1 1 69 69 ILE C C 13 172.848 0.02 . . . . . . 68 ILE C . 26943 1 325 . 1 1 69 69 ILE CA C 13 59.146 0.05 . . . . . . 68 ILE CA . 26943 1 326 . 1 1 69 69 ILE CB C 13 42.578 0.09 . . . . . . 68 ILE CB . 26943 1 327 . 1 1 69 69 ILE N N 15 119.266 0.04 . . . . . . 68 ILE N . 26943 1 328 . 1 1 70 70 LEU H H 1 8.807 0.01 . . . . . . 69 LEU H . 26943 1 329 . 1 1 70 70 LEU C C 13 175.585 0.02 . . . . . . 69 LEU C . 26943 1 330 . 1 1 70 70 LEU CA C 13 53.858 0.11 . . . . . . 69 LEU CA . 26943 1 331 . 1 1 70 70 LEU CB C 13 46.485 0.06 . . . . . . 69 LEU CB . 26943 1 332 . 1 1 70 70 LEU N N 15 121.362 0.10 . . . . . . 69 LEU N . 26943 1 333 . 1 1 71 71 TYR H H 1 9.233 0.02 . . . . . . 70 TYR H . 26943 1 334 . 1 1 71 71 TYR C C 13 170.570 0.01 . . . . . . 70 TYR C . 26943 1 335 . 1 1 71 71 TYR CA C 13 55.765 0.05 . . . . . . 70 TYR CA . 26943 1 336 . 1 1 71 71 TYR CB C 13 41.645 0.11 . . . . . . 70 TYR CB . 26943 1 337 . 1 1 71 71 TYR N N 15 125.707 0.06 . . . . . . 70 TYR N . 26943 1 338 . 1 1 72 72 TYR H H 1 8.998 0.04 . . . . . . 71 TYR H . 26943 1 339 . 1 1 72 72 TYR C C 13 176.327 0.01 . . . . . . 71 TYR C . 26943 1 340 . 1 1 72 72 TYR CA C 13 57.486 0.08 . . . . . . 71 TYR CA . 26943 1 341 . 1 1 72 72 TYR CB C 13 41.449 0.06 . . . . . . 71 TYR CB . 26943 1 342 . 1 1 72 72 TYR N N 15 118.581 0.03 . . . . . . 71 TYR N . 26943 1 343 . 1 1 73 73 ILE H H 1 8.268 0.00 . . . . . . 72 ILE H . 26943 1 344 . 1 1 73 73 ILE C C 13 177.370 0.01 . . . . . . 72 ILE C . 26943 1 345 . 1 1 73 73 ILE CA C 13 60.347 0.02 . . . . . . 72 ILE CA . 26943 1 346 . 1 1 73 73 ILE CB C 13 38.417 0.11 . . . . . . 72 ILE CB . 26943 1 347 . 1 1 73 73 ILE N N 15 121.664 0.03 . . . . . . 72 ILE N . 26943 1 348 . 1 1 74 74 GLY H H 1 8.960 0.03 . . . . . . 73 GLY H . 26943 1 349 . 1 1 74 74 GLY C C 13 174.653 0.04 . . . . . . 73 GLY C . 26943 1 350 . 1 1 74 74 GLY CA C 13 47.362 0.04 . . . . . . 73 GLY CA . 26943 1 351 . 1 1 74 74 GLY N N 15 118.805 0.08 . . . . . . 73 GLY N . 26943 1 352 . 1 1 75 75 LYS H H 1 8.789 0.03 . . . . . . 74 LYS H . 26943 1 353 . 1 1 75 75 LYS C C 13 175.171 0.01 . . . . . . 74 LYS C . 26943 1 354 . 1 1 75 75 LYS CA C 13 53.143 0.10 . . . . . . 74 LYS CA . 26943 1 355 . 1 1 75 75 LYS CB C 13 39.094 0.10 . . . . . . 74 LYS CB . 26943 1 356 . 1 1 75 75 LYS N N 15 124.107 0.07 . . . . . . 74 LYS N . 26943 1 357 . 1 1 76 76 THR H H 1 8.316 0.02 . . . . . . 75 THR H . 26943 1 358 . 1 1 76 76 THR C C 13 171.372 0.00 . . . . . . 75 THR C . 26943 1 359 . 1 1 76 76 THR CA C 13 60.453 0.00 . . . . . . 75 THR CA . 26943 1 360 . 1 1 76 76 THR CB C 13 70.833 0.00 . . . . . . 75 THR CB . 26943 1 361 . 1 1 76 76 THR N N 15 119.131 0.11 . . . . . . 75 THR N . 26943 1 362 . 1 1 77 77 PRO C C 13 175.433 0.00 . . . . . . 76 PRO C . 26943 1 363 . 1 1 77 77 PRO CA C 13 61.861 0.10 . . . . . . 76 PRO CA . 26943 1 364 . 1 1 77 77 PRO CB C 13 32.109 0.05 . . . . . . 76 PRO CB . 26943 1 365 . 1 1 78 78 LYS H H 1 8.673 0.01 . . . . . . 77 LYS H . 26943 1 366 . 1 1 78 78 LYS C C 13 173.495 0.00 . . . . . . 77 LYS C . 26943 1 367 . 1 1 78 78 LYS CA C 13 54.202 0.07 . . . . . . 77 LYS CA . 26943 1 368 . 1 1 78 78 LYS CB C 13 34.191 0.03 . . . . . . 77 LYS CB . 26943 1 369 . 1 1 78 78 LYS N N 15 122.701 0.09 . . . . . . 77 LYS N . 26943 1 370 . 1 1 79 79 ILE H H 1 7.851 0.03 . . . . . . 78 ILE H . 26943 1 371 . 1 1 79 79 ILE C C 13 176.220 0.00 . . . . . . 78 ILE C . 26943 1 372 . 1 1 79 79 ILE CA C 13 59.406 0.04 . . . . . . 78 ILE CA . 26943 1 373 . 1 1 79 79 ILE CB C 13 39.652 0.03 . . . . . . 78 ILE CB . 26943 1 374 . 1 1 79 79 ILE N N 15 121.673 0.02 . . . . . . 78 ILE N . 26943 1 375 . 1 1 80 80 GLU H H 1 8.695 0.00 . . . . . . 79 GLU H . 26943 1 376 . 1 1 80 80 GLU C C 13 173.630 0.00 . . . . . . 79 GLU C . 26943 1 377 . 1 1 80 80 GLU CA C 13 54.572 0.06 . . . . . . 79 GLU CA . 26943 1 378 . 1 1 80 80 GLU CB C 13 34.977 0.03 . . . . . . 79 GLU CB . 26943 1 379 . 1 1 80 80 GLU N N 15 125.840 0.03 . . . . . . 79 GLU N . 26943 1 380 . 1 1 81 81 GLN H H 1 8.832 0.03 . . . . . . 80 GLN H . 26943 1 381 . 1 1 81 81 GLN C C 13 175.201 0.01 . . . . . . 80 GLN C . 26943 1 382 . 1 1 81 81 GLN CA C 13 55.128 0.09 . . . . . . 80 GLN CA . 26943 1 383 . 1 1 81 81 GLN CB C 13 30.923 0.02 . . . . . . 80 GLN CB . 26943 1 384 . 1 1 81 81 GLN N N 15 121.437 0.13 . . . . . . 80 GLN N . 26943 1 385 . 1 1 82 82 LEU H H 1 9.184 0.02 . . . . . . 81 LEU H . 26943 1 386 . 1 1 82 82 LEU C C 13 176.083 0.03 . . . . . . 81 LEU C . 26943 1 387 . 1 1 82 82 LEU CA C 13 53.546 0.09 . . . . . . 81 LEU CA . 26943 1 388 . 1 1 82 82 LEU CB C 13 42.720 0.09 . . . . . . 81 LEU CB . 26943 1 389 . 1 1 82 82 LEU N N 15 126.618 0.06 . . . . . . 81 LEU N . 26943 1 390 . 1 1 83 83 SER H H 1 8.560 0.03 . . . . . . 82 SER H . 26943 1 391 . 1 1 83 83 SER C C 13 174.368 0.00 . . . . . . 82 SER C . 26943 1 392 . 1 1 83 83 SER CA C 13 59.594 0.09 . . . . . . 82 SER CA . 26943 1 393 . 1 1 83 83 SER CB C 13 63.922 0.04 . . . . . . 82 SER CB . 26943 1 394 . 1 1 83 83 SER N N 15 119.308 0.06 . . . . . . 82 SER N . 26943 1 395 . 1 1 84 84 ASN H H 1 8.652 0.02 . . . . . . 83 ASN H . 26943 1 396 . 1 1 84 84 ASN C C 13 173.162 0.01 . . . . . . 83 ASN C . 26943 1 397 . 1 1 84 84 ASN CA C 13 54.715 0.07 . . . . . . 83 ASN CA . 26943 1 398 . 1 1 84 84 ASN CB C 13 36.340 0.05 . . . . . . 83 ASN CB . 26943 1 399 . 1 1 84 84 ASN N N 15 115.272 0.02 . . . . . . 83 ASN N . 26943 1 400 . 1 1 85 85 MET H H 1 7.133 0.01 . . . . . . 84 MET H . 26943 1 401 . 1 1 85 85 MET C C 13 175.916 0.01 . . . . . . 84 MET C . 26943 1 402 . 1 1 85 85 MET CA C 13 55.281 0.05 . . . . . . 84 MET CA . 26943 1 403 . 1 1 85 85 MET CB C 13 34.542 0.11 . . . . . . 84 MET CB . 26943 1 404 . 1 1 85 85 MET N N 15 113.699 0.05 . . . . . . 84 MET N . 26943 1 405 . 1 1 86 86 ILE H H 1 8.578 0.02 . . . . . . 85 ILE H . 26943 1 406 . 1 1 86 86 ILE C C 13 175.275 0.02 . . . . . . 85 ILE C . 26943 1 407 . 1 1 86 86 ILE CA C 13 60.657 0.02 . . . . . . 85 ILE CA . 26943 1 408 . 1 1 86 86 ILE CB C 13 41.737 0.13 . . . . . . 85 ILE CB . 26943 1 409 . 1 1 86 86 ILE N N 15 120.432 0.02 . . . . . . 85 ILE N . 26943 1 410 . 1 1 87 87 VAL H H 1 9.490 0.01 . . . . . . 86 VAL H . 26943 1 411 . 1 1 87 87 VAL C C 13 174.918 0.00 . . . . . . 86 VAL C . 26943 1 412 . 1 1 87 87 VAL CA C 13 63.353 0.14 . . . . . . 86 VAL CA . 26943 1 413 . 1 1 87 87 VAL CB C 13 31.797 0.03 . . . . . . 86 VAL CB . 26943 1 414 . 1 1 87 87 VAL N N 15 127.757 0.06 . . . . . . 86 VAL N . 26943 1 415 . 1 1 88 88 LYS H H 1 8.815 0.01 . . . . . . 87 LYS H . 26943 1 416 . 1 1 88 88 LYS C C 13 176.202 0.01 . . . . . . 87 LYS C . 26943 1 417 . 1 1 88 88 LYS CA C 13 55.466 0.10 . . . . . . 87 LYS CA . 26943 1 418 . 1 1 88 88 LYS CB C 13 34.401 0.03 . . . . . . 87 LYS CB . 26943 1 419 . 1 1 88 88 LYS N N 15 125.559 0.02 . . . . . . 87 LYS N . 26943 1 420 . 1 1 89 89 SER H H 1 7.939 0.01 . . . . . . 88 SER H . 26943 1 421 . 1 1 89 89 SER C C 13 173.638 0.01 . . . . . . 88 SER C . 26943 1 422 . 1 1 89 89 SER CA C 13 57.517 0.11 . . . . . . 88 SER CA . 26943 1 423 . 1 1 89 89 SER CB C 13 65.679 0.03 . . . . . . 88 SER CB . 26943 1 424 . 1 1 89 89 SER N N 15 110.812 0.03 . . . . . . 88 SER N . 26943 1 425 . 1 1 90 90 CYS H H 1 7.987 0.02 . . . . . . 89 CYS H . 26943 1 426 . 1 1 90 90 CYS C C 13 172.094 0.01 . . . . . . 89 CYS C . 26943 1 427 . 1 1 90 90 CYS CA C 13 53.955 0.07 . . . . . . 89 CYS CA . 26943 1 428 . 1 1 90 90 CYS CB C 13 44.474 0.06 . . . . . . 89 CYS CB . 26943 1 429 . 1 1 90 90 CYS N N 15 117.471 0.09 . . . . . . 89 CYS N . 26943 1 430 . 1 1 91 91 LYS H H 1 9.425 0.01 . . . . . . 90 LYS H . 26943 1 431 . 1 1 91 91 LYS C C 13 173.334 0.01 . . . . . . 90 LYS C . 26943 1 432 . 1 1 91 91 LYS CA C 13 55.630 0.07 . . . . . . 90 LYS CA . 26943 1 433 . 1 1 91 91 LYS CB C 13 35.433 0.01 . . . . . . 90 LYS CB . 26943 1 434 . 1 1 91 91 LYS N N 15 117.207 0.09 . . . . . . 90 LYS N . 26943 1 435 . 1 1 92 92 CYS H H 1 8.396 0.03 . . . . . . 91 CYS H . 26943 1 436 . 1 1 92 92 CYS C C 13 175.195 0.01 . . . . . . 91 CYS C . 26943 1 437 . 1 1 92 92 CYS CA C 13 56.208 0.07 . . . . . . 91 CYS CA . 26943 1 438 . 1 1 92 92 CYS CB C 13 42.562 0.06 . . . . . . 91 CYS CB . 26943 1 439 . 1 1 92 92 CYS N N 15 118.387 0.02 . . . . . . 91 CYS N . 26943 1 440 . 1 1 93 93 SER H H 1 9.185 0.01 . . . . . . 92 SER H . 26943 1 441 . 1 1 93 93 SER C C 13 178.389 0.00 . . . . . . 92 SER C . 26943 1 442 . 1 1 93 93 SER CA C 13 59.891 0.00 . . . . . . 92 SER CA . 26943 1 443 . 1 1 93 93 SER CB C 13 66.108 0.00 . . . . . . 92 SER CB . 26943 1 444 . 1 1 93 93 SER N N 15 125.607 0.02 . . . . . . 92 SER N . 26943 1 stop_ save_