data_26944 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26944 _Entry.Title ; mini monomeric TGF-b2-7m ; _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 and bearing seven single amino acid substitutions that engender the protein with high affinity TbRII binding. ; _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 . P. . . 26944 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, Department of Structural Biology' . 26944 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26944 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 271 26944 '15N chemical shifts' 86 26944 '1H chemical shifts' 86 26944 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' 26944 1 . . 2017-04-26 2016-11-15 original author 'original release' 26944 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26943 'engineered TGF-b2 monomer' 26944 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26944 _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 . . . . 26944 1 2 Lindsey Myers . . . . 26944 1 3 Cynthia Hinck . S. . . 26944 1 4 Kristin Cano . . . . 26944 1 5 Avi Thirangala . . . . 26944 1 6 Brian Iskra . . . . 26944 1 7 Molly Brothers . . . . 26944 1 8 Machell Vonberg . . . . 26944 1 9 Belinda Leal . . . . 26944 1 10 Blair Richter . . . . 26944 1 11 Ravindra Kodak . . . . 26944 1 12 Alex Taylor . B. . . 26944 1 13 Shoucheng Du . . . . 26944 1 14 Christopher Barnes . . . . 26944 1 15 Guillermo Calero . . . . 26944 1 16 Peter Hart . J. . . 26944 1 17 Matthew Hart . J. . . 26944 1 18 Borries Demeler . . . . 26944 1 19 Andrew Hinck . P. . . 26944 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Cancer 26944 1 Fibrosis 26944 1 Inhibitor 26944 1 NMR 26944 1 Signaling 26944 1 TGF 26944 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26944 _Assembly.ID 1 _Assembly.Name mmTGF-b2-7m _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-b2-7m 1 $mmTGF-b2-7M A . yes native no no . . 'Monomeric protein, no oligomers are formed, either covalently or non-covalently' 26944 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signaling protein' 26944 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mmTGF-b2-7M _Entity.Sf_category entity _Entity.Sf_framecode mmTGF-b2-7M _Entity.Entry_ID 26944 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mmTGF-b2-7M _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 LYIDFRKDLGWKWIHEPKGY NANFCAGACPYRNSKSPSCV SQDLEPLTIVYYVGRKPKVE 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 'K25R, R26K, L51R, A74K, C77S, L89V, I92V, K94R T95K, I98V' _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 MET . 26944 1 2 1 ALA . 26944 1 3 2 LEU . 26944 1 4 3 ASP . 26944 1 5 4 ALA . 26944 1 6 5 ALA . 26944 1 7 6 TYR . 26944 1 8 7 CYS . 26944 1 9 8 PHE . 26944 1 10 9 ARG . 26944 1 11 10 ASN . 26944 1 12 11 VAL . 26944 1 13 12 GLN . 26944 1 14 13 ASP . 26944 1 15 14 ASN . 26944 1 16 15 CYS . 26944 1 17 16 CYS . 26944 1 18 17 LEU . 26944 1 19 18 ARG . 26944 1 20 19 PRO . 26944 1 21 20 LEU . 26944 1 22 21 TYR . 26944 1 23 22 ILE . 26944 1 24 23 ASP . 26944 1 25 24 PHE . 26944 1 26 25 ARG . 26944 1 27 26 LYS . 26944 1 28 27 ASP . 26944 1 29 28 LEU . 26944 1 30 29 GLY . 26944 1 31 30 TRP . 26944 1 32 31 LYS . 26944 1 33 32 TRP . 26944 1 34 33 ILE . 26944 1 35 34 HIS . 26944 1 36 35 GLU . 26944 1 37 36 PRO . 26944 1 38 37 LYS . 26944 1 39 38 GLY . 26944 1 40 39 TYR . 26944 1 41 40 ASN . 26944 1 42 41 ALA . 26944 1 43 42 ASN . 26944 1 44 43 PHE . 26944 1 45 44 CYS . 26944 1 46 45 ALA . 26944 1 47 46 GLY . 26944 1 48 47 ALA . 26944 1 49 48 CYS . 26944 1 50 49 PRO . 26944 1 51 50 TYR . 26944 1 52 51 ARG . 26944 1 53 52 ASN . 26944 1 54 53 SER . 26944 1 55 54 LYS . 26944 1 56 55 SER . 26944 1 57 56 PRO . 26944 1 58 57 SER . 26944 1 59 58 CYS . 26944 1 60 59 VAL . 26944 1 61 60 SER . 26944 1 62 61 GLN . 26944 1 63 62 ASP . 26944 1 64 63 LEU . 26944 1 65 64 GLU . 26944 1 66 65 PRO . 26944 1 67 66 LEU . 26944 1 68 67 THR . 26944 1 69 68 ILE . 26944 1 70 69 VAL . 26944 1 71 70 TYR . 26944 1 72 71 TYR . 26944 1 73 72 VAL . 26944 1 74 73 GLY . 26944 1 75 74 ARG . 26944 1 76 75 LYS . 26944 1 77 76 PRO . 26944 1 78 77 LYS . 26944 1 79 78 VAL . 26944 1 80 79 GLU . 26944 1 81 80 GLN . 26944 1 82 81 LEU . 26944 1 83 82 SER . 26944 1 84 83 ASN . 26944 1 85 84 MET . 26944 1 86 85 ILE . 26944 1 87 86 VAL . 26944 1 88 87 LYS . 26944 1 89 88 SER . 26944 1 90 89 CYS . 26944 1 91 90 LYS . 26944 1 92 91 CYS . 26944 1 93 92 SER . 26944 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 26944 1 . ALA 2 2 26944 1 . LEU 3 3 26944 1 . ASP 4 4 26944 1 . ALA 5 5 26944 1 . ALA 6 6 26944 1 . TYR 7 7 26944 1 . CYS 8 8 26944 1 . PHE 9 9 26944 1 . ARG 10 10 26944 1 . ASN 11 11 26944 1 . VAL 12 12 26944 1 . GLN 13 13 26944 1 . ASP 14 14 26944 1 . ASN 15 15 26944 1 . CYS 16 16 26944 1 . CYS 17 17 26944 1 . LEU 18 18 26944 1 . ARG 19 19 26944 1 . PRO 20 20 26944 1 . LEU 21 21 26944 1 . TYR 22 22 26944 1 . ILE 23 23 26944 1 . ASP 24 24 26944 1 . PHE 25 25 26944 1 . ARG 26 26 26944 1 . LYS 27 27 26944 1 . ASP 28 28 26944 1 . LEU 29 29 26944 1 . GLY 30 30 26944 1 . TRP 31 31 26944 1 . LYS 32 32 26944 1 . TRP 33 33 26944 1 . ILE 34 34 26944 1 . HIS 35 35 26944 1 . GLU 36 36 26944 1 . PRO 37 37 26944 1 . LYS 38 38 26944 1 . GLY 39 39 26944 1 . TYR 40 40 26944 1 . ASN 41 41 26944 1 . ALA 42 42 26944 1 . ASN 43 43 26944 1 . PHE 44 44 26944 1 . CYS 45 45 26944 1 . ALA 46 46 26944 1 . GLY 47 47 26944 1 . ALA 48 48 26944 1 . CYS 49 49 26944 1 . PRO 50 50 26944 1 . TYR 51 51 26944 1 . ARG 52 52 26944 1 . ASN 53 53 26944 1 . SER 54 54 26944 1 . LYS 55 55 26944 1 . SER 56 56 26944 1 . PRO 57 57 26944 1 . SER 58 58 26944 1 . CYS 59 59 26944 1 . VAL 60 60 26944 1 . SER 61 61 26944 1 . GLN 62 62 26944 1 . ASP 63 63 26944 1 . LEU 64 64 26944 1 . GLU 65 65 26944 1 . PRO 66 66 26944 1 . LEU 67 67 26944 1 . THR 68 68 26944 1 . ILE 69 69 26944 1 . VAL 70 70 26944 1 . TYR 71 71 26944 1 . TYR 72 72 26944 1 . VAL 73 73 26944 1 . GLY 74 74 26944 1 . ARG 75 75 26944 1 . LYS 76 76 26944 1 . PRO 77 77 26944 1 . LYS 78 78 26944 1 . VAL 79 79 26944 1 . GLU 80 80 26944 1 . GLN 81 81 26944 1 . LEU 82 82 26944 1 . SER 83 83 26944 1 . ASN 84 84 26944 1 . MET 85 85 26944 1 . ILE 86 86 26944 1 . VAL 87 87 26944 1 . LYS 88 88 26944 1 . SER 89 89 26944 1 . CYS 90 90 26944 1 . LYS 91 91 26944 1 . CYS 92 92 26944 1 . SER 93 93 26944 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 26944 _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-b2-7M . 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 existThis is an engineered variant of the mature growth factor domain of human TGF-b2. Because it is engineered, it does not naturally exist ; 26944 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 26944 _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-b2-7M . '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)' 26944 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26944 _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-b2-7m '[U-99% 13C; U-99% 15N]' . . 1 $mmTGF-b2-7M . . 0.2 . . mM 0.02 . . . 26944 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . mM 0.2 . . . 26944 1 3 H2O 'natural abundance' . . . . . . 95 . . % 2 . . . 26944 1 4 'dibasic sodium phosphate' 'natural abundance' . . . . . . 10 . . mM 1 . . . 26944 1 5 CHAPS 'natural abundance' . . . . . . 10 . . mM 1 . . . 26944 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 26944 _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 26944 1 pH 4.7 . pH 26944 1 pressure 1 . atm 26944 1 temperature 310 . K 26944 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26944 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26944 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26944 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26944 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26944 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26944 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26944 _Software.ID 3 _Software.Name SPARKY _Software.Version NMRFAM-SPARKY _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26944 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26944 3 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 26944 _Software.ID 4 _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' . . 26944 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26944 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 26944 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details AV-I _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 26944 _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 . 700 AV-I . . 26944 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 26944 _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 . . . . . . . . . . . . . . . . 26944 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26944 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26944 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26944 1 5 '3d HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26944 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 26944 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . . . . . 26944 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 26944 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 26944 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 26944 _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' . . . 26944 1 2 '3D CBCA(CO)NH' . . . 26944 1 3 '3D HNCACB' . . . 26944 1 4 '3D HNCO' . . . 26944 1 5 '3d HN(CA)CO' . . . 26944 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 . . 26944 1 2 $TOPSPIN . . 26944 1 3 $SPARKY . . 26944 1 4 $PINE . . 26944 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 8.758 0.01 . . . . . . 1 ALA H . 26944 1 2 . 1 1 2 2 ALA C C 13 173.376 0.01 . . . . . . 1 ALA C . 26944 1 3 . 1 1 2 2 ALA CA C 13 51.654 0.09 . . . . . . 1 ALA CA . 26944 1 4 . 1 1 2 2 ALA CB C 13 19.503 0.02 . . . . . . 1 ALA CB . 26944 1 5 . 1 1 2 2 ALA N N 15 120.946 0.00 . . . . . . 1 ALA N . 26944 1 6 . 1 1 3 3 LEU H H 1 8.717 0.00 . . . . . . 2 LEU H . 26944 1 7 . 1 1 3 3 LEU C C 13 174.925 0.01 . . . . . . 2 LEU C . 26944 1 8 . 1 1 3 3 LEU CA C 13 53.145 0.02 . . . . . . 2 LEU CA . 26944 1 9 . 1 1 3 3 LEU CB C 13 39.627 0.03 . . . . . . 2 LEU CB . 26944 1 10 . 1 1 3 3 LEU N N 15 121.225 0.01 . . . . . . 2 LEU N . 26944 1 11 . 1 1 4 4 ASP H H 1 7.808 0.00 . . . . . . 3 ASP H . 26944 1 12 . 1 1 4 4 ASP C C 13 176.038 0.01 . . . . . . 3 ASP C . 26944 1 13 . 1 1 4 4 ASP CA C 13 51.392 0.04 . . . . . . 3 ASP CA . 26944 1 14 . 1 1 4 4 ASP CB C 13 42.922 0.02 . . . . . . 3 ASP CB . 26944 1 15 . 1 1 4 4 ASP N N 15 121.489 0.01 . . . . . . 3 ASP N . 26944 1 16 . 1 1 5 5 ALA H H 1 8.558 0.00 . . . . . . 4 ALA H . 26944 1 17 . 1 1 5 5 ALA C C 13 179.135 0.02 . . . . . . 4 ALA C . 26944 1 18 . 1 1 5 5 ALA CA C 13 55.541 0.04 . . . . . . 4 ALA CA . 26944 1 19 . 1 1 5 5 ALA CB C 13 18.732 0.01 . . . . . . 4 ALA CB . 26944 1 20 . 1 1 5 5 ALA N N 15 123.071 0.01 . . . . . . 4 ALA N . 26944 1 21 . 1 1 6 6 ALA H H 1 7.705 0.00 . . . . . . 5 ALA H . 26944 1 22 . 1 1 6 6 ALA C C 13 179.119 0.01 . . . . . . 5 ALA C . 26944 1 23 . 1 1 6 6 ALA CA C 13 54.660 0.02 . . . . . . 5 ALA CA . 26944 1 24 . 1 1 6 6 ALA CB C 13 18.126 0.02 . . . . . . 5 ALA CB . 26944 1 25 . 1 1 6 6 ALA N N 15 119.384 0.01 . . . . . . 5 ALA N . 26944 1 26 . 1 1 7 7 TYR H H 1 7.690 0.00 . . . . . . 6 TYR H . 26944 1 27 . 1 1 7 7 TYR C C 13 178.236 0.01 . . . . . . 6 TYR C . 26944 1 28 . 1 1 7 7 TYR CA C 13 60.281 0.04 . . . . . . 6 TYR CA . 26944 1 29 . 1 1 7 7 TYR CB C 13 40.282 0.01 . . . . . . 6 TYR CB . 26944 1 30 . 1 1 7 7 TYR N N 15 115.540 0.01 . . . . . . 6 TYR N . 26944 1 31 . 1 1 8 8 CYS H H 1 8.891 0.00 . . . . . . 7 CYS H . 26944 1 32 . 1 1 8 8 CYS C C 13 176.341 0.02 . . . . . . 7 CYS C . 26944 1 33 . 1 1 8 8 CYS CA C 13 57.218 0.02 . . . . . . 7 CYS CA . 26944 1 34 . 1 1 8 8 CYS CB C 13 40.467 0.02 . . . . . . 7 CYS CB . 26944 1 35 . 1 1 8 8 CYS N N 15 115.253 0.01 . . . . . . 7 CYS N . 26944 1 36 . 1 1 9 9 PHE H H 1 8.467 0.00 . . . . . . 8 PHE H . 26944 1 37 . 1 1 9 9 PHE C C 13 176.673 0.01 . . . . . . 8 PHE C . 26944 1 38 . 1 1 9 9 PHE CA C 13 56.246 0.08 . . . . . . 8 PHE CA . 26944 1 39 . 1 1 9 9 PHE CB C 13 35.923 0.01 . . . . . . 8 PHE CB . 26944 1 40 . 1 1 9 9 PHE N N 15 117.297 0.01 . . . . . . 8 PHE N . 26944 1 41 . 1 1 10 10 ARG H H 1 7.193 0.00 . . . . . . 9 ARG H . 26944 1 42 . 1 1 10 10 ARG C C 13 175.141 0.00 . . . . . . 9 ARG C . 26944 1 43 . 1 1 10 10 ARG CA C 13 56.541 0.06 . . . . . . 9 ARG CA . 26944 1 44 . 1 1 10 10 ARG CB C 13 30.999 0.00 . . . . . . 9 ARG CB . 26944 1 45 . 1 1 10 10 ARG N N 15 116.655 0.01 . . . . . . 9 ARG N . 26944 1 46 . 1 1 11 11 ASN H H 1 7.445 0.00 . . . . . . 10 ASN H . 26944 1 47 . 1 1 11 11 ASN C C 13 173.543 0.00 . . . . . . 10 ASN C . 26944 1 48 . 1 1 11 11 ASN CA C 13 52.541 0.05 . . . . . . 10 ASN CA . 26944 1 49 . 1 1 11 11 ASN CB C 13 39.509 0.03 . . . . . . 10 ASN CB . 26944 1 50 . 1 1 11 11 ASN N N 15 117.981 0.02 . . . . . . 10 ASN N . 26944 1 51 . 1 1 12 12 VAL H H 1 8.148 0.00 . . . . . . 11 VAL H . 26944 1 52 . 1 1 12 12 VAL C C 13 134.153 72.75 . . . . . . 11 VAL C . 26944 1 53 . 1 1 12 12 VAL CA C 13 63.693 0.06 . . . . . . 11 VAL CA . 26944 1 54 . 1 1 12 12 VAL CB C 13 31.367 0.02 . . . . . . 11 VAL CB . 26944 1 55 . 1 1 12 12 VAL N N 15 121.890 0.01 . . . . . . 11 VAL N . 26944 1 56 . 1 1 13 13 GLN H H 1 8.500 0.00 . . . . . . 12 GLN H . 26944 1 57 . 1 1 13 13 GLN C C 13 175.653 0.01 . . . . . . 12 GLN C . 26944 1 58 . 1 1 13 13 GLN CA C 13 54.491 0.04 . . . . . . 12 GLN CA . 26944 1 59 . 1 1 13 13 GLN CB C 13 31.245 0.04 . . . . . . 12 GLN CB . 26944 1 60 . 1 1 13 13 GLN N N 15 124.453 0.03 . . . . . . 12 GLN N . 26944 1 61 . 1 1 14 14 ASP H H 1 8.697 0.00 . . . . . . 13 ASP H . 26944 1 62 . 1 1 14 14 ASP C C 13 176.966 0.01 . . . . . . 13 ASP C . 26944 1 63 . 1 1 14 14 ASP CA C 13 55.446 0.05 . . . . . . 13 ASP CA . 26944 1 64 . 1 1 14 14 ASP CB C 13 40.954 0.03 . . . . . . 13 ASP CB . 26944 1 65 . 1 1 14 14 ASP N N 15 120.889 0.01 . . . . . . 13 ASP N . 26944 1 66 . 1 1 15 15 ASN H H 1 7.668 0.00 . . . . . . 14 ASN H . 26944 1 67 . 1 1 15 15 ASN C C 13 174.053 0.01 . . . . . . 14 ASN C . 26944 1 68 . 1 1 15 15 ASN CA C 13 53.450 0.02 . . . . . . 14 ASN CA . 26944 1 69 . 1 1 15 15 ASN CB C 13 39.400 0.03 . . . . . . 14 ASN CB . 26944 1 70 . 1 1 15 15 ASN N N 15 117.507 0.01 . . . . . . 14 ASN N . 26944 1 71 . 1 1 16 16 CYS H H 1 8.592 0.00 . . . . . . 15 CYS H . 26944 1 72 . 1 1 16 16 CYS C C 13 172.307 0.01 . . . . . . 15 CYS C . 26944 1 73 . 1 1 16 16 CYS CA C 13 55.419 0.02 . . . . . . 15 CYS CA . 26944 1 74 . 1 1 16 16 CYS CB C 13 35.210 0.02 . . . . . . 15 CYS CB . 26944 1 75 . 1 1 16 16 CYS N N 15 116.245 0.01 . . . . . . 15 CYS N . 26944 1 76 . 1 1 17 17 CYS H H 1 8.142 0.00 . . . . . . 16 CYS H . 26944 1 77 . 1 1 17 17 CYS C C 13 171.262 0.01 . . . . . . 16 CYS C . 26944 1 78 . 1 1 17 17 CYS CA C 13 59.275 0.05 . . . . . . 16 CYS CA . 26944 1 79 . 1 1 17 17 CYS CB C 13 39.686 0.03 . . . . . . 16 CYS CB . 26944 1 80 . 1 1 17 17 CYS N N 15 125.056 0.02 . . . . . . 16 CYS N . 26944 1 81 . 1 1 18 18 LEU H H 1 7.657 0.00 . . . . . . 17 LEU H . 26944 1 82 . 1 1 18 18 LEU C C 13 174.636 0.01 . . . . . . 17 LEU C . 26944 1 83 . 1 1 18 18 LEU CA C 13 55.632 0.03 . . . . . . 17 LEU CA . 26944 1 84 . 1 1 18 18 LEU CB C 13 43.840 0.03 . . . . . . 17 LEU CB . 26944 1 85 . 1 1 18 18 LEU N N 15 125.399 0.01 . . . . . . 17 LEU N . 26944 1 86 . 1 1 19 19 ARG H H 1 9.170 0.00 . . . . . . 18 ARG H . 26944 1 87 . 1 1 19 19 ARG C C 13 173.071 0.00 . . . . . . 18 ARG C . 26944 1 88 . 1 1 19 19 ARG CA C 13 50.634 0.00 . . . . . . 18 ARG CA . 26944 1 89 . 1 1 19 19 ARG CB C 13 29.897 0.00 . . . . . . 18 ARG CB . 26944 1 90 . 1 1 19 19 ARG N N 15 125.881 0.01 . . . . . . 18 ARG N . 26944 1 91 . 1 1 20 20 PRO C C 13 177.034 0.01 . . . . . . 19 PRO C . 26944 1 92 . 1 1 20 20 PRO CA C 13 62.126 0.06 . . . . . . 19 PRO CA . 26944 1 93 . 1 1 20 20 PRO CB C 13 31.856 0.02 . . . . . . 19 PRO CB . 26944 1 94 . 1 1 21 21 LEU H H 1 7.756 0.00 . . . . . . 20 LEU H . 26944 1 95 . 1 1 21 21 LEU C C 13 173.411 0.01 . . . . . . 20 LEU C . 26944 1 96 . 1 1 21 21 LEU CA C 13 56.713 0.01 . . . . . . 20 LEU CA . 26944 1 97 . 1 1 21 21 LEU CB C 13 44.739 0.03 . . . . . . 20 LEU CB . 26944 1 98 . 1 1 21 21 LEU N N 15 119.380 0.02 . . . . . . 20 LEU N . 26944 1 99 . 1 1 22 22 TYR H H 1 8.724 0.00 . . . . . . 21 TYR H . 26944 1 100 . 1 1 22 22 TYR C C 13 173.837 0.01 . . . . . . 21 TYR C . 26944 1 101 . 1 1 22 22 TYR CA C 13 56.800 0.04 . . . . . . 21 TYR CA . 26944 1 102 . 1 1 22 22 TYR CB C 13 39.693 0.02 . . . . . . 21 TYR CB . 26944 1 103 . 1 1 22 22 TYR N N 15 131.325 0.01 . . . . . . 21 TYR N . 26944 1 104 . 1 1 23 23 ILE H H 1 7.855 0.00 . . . . . . 22 ILE H . 26944 1 105 . 1 1 23 23 ILE C C 13 172.299 0.00 . . . . . . 22 ILE C . 26944 1 106 . 1 1 23 23 ILE CA C 13 58.264 0.04 . . . . . . 22 ILE CA . 26944 1 107 . 1 1 23 23 ILE CB C 13 39.082 0.03 . . . . . . 22 ILE CB . 26944 1 108 . 1 1 23 23 ILE N N 15 128.067 0.02 . . . . . . 22 ILE N . 26944 1 109 . 1 1 24 24 ASP H H 1 9.265 0.00 . . . . . . 23 ASP H . 26944 1 110 . 1 1 24 24 ASP C C 13 177.380 0.01 . . . . . . 23 ASP C . 26944 1 111 . 1 1 24 24 ASP CA C 13 52.682 0.04 . . . . . . 23 ASP CA . 26944 1 112 . 1 1 24 24 ASP CB C 13 44.429 0.03 . . . . . . 23 ASP CB . 26944 1 113 . 1 1 24 24 ASP N N 15 127.811 0.02 . . . . . . 23 ASP N . 26944 1 114 . 1 1 25 25 PHE H H 1 8.281 0.00 . . . . . . 24 PHE H . 26944 1 115 . 1 1 25 25 PHE C C 13 177.868 0.01 . . . . . . 24 PHE C . 26944 1 116 . 1 1 25 25 PHE CA C 13 63.370 0.10 . . . . . . 24 PHE CA . 26944 1 117 . 1 1 25 25 PHE CB C 13 38.480 0.00 . . . . . . 24 PHE CB . 26944 1 118 . 1 1 25 25 PHE N N 15 125.316 0.02 . . . . . . 24 PHE N . 26944 1 119 . 1 1 26 26 ARG H H 1 8.748 0.00 . . . . . . 25 ARG H . 26944 1 120 . 1 1 26 26 ARG C C 13 178.544 0.00 . . . . . . 25 ARG C . 26944 1 121 . 1 1 26 26 ARG CA C 13 59.945 0.04 . . . . . . 25 ARG CA . 26944 1 122 . 1 1 26 26 ARG CB C 13 30.589 0.01 . . . . . . 25 ARG CB . 26944 1 123 . 1 1 26 26 ARG N N 15 119.294 0.01 . . . . . . 25 ARG N . 26944 1 124 . 1 1 27 27 LYS H H 1 8.871 0.00 . . . . . . 26 LYS H . 26944 1 125 . 1 1 27 27 LYS C C 13 177.618 0.01 . . . . . . 26 LYS C . 26944 1 126 . 1 1 27 27 LYS CA C 13 59.220 0.08 . . . . . . 26 LYS CA . 26944 1 127 . 1 1 27 27 LYS CB C 13 33.508 0.07 . . . . . . 26 LYS CB . 26944 1 128 . 1 1 27 27 LYS N N 15 107.008 28.87 . . . . . . 26 LYS N . 26944 1 129 . 1 1 28 28 ASP H H 1 8.197 0.45 . . . . . . 27 ASP H . 26944 1 130 . 1 1 28 28 ASP C C 13 176.891 0.00 . . . . . . 27 ASP C . 26944 1 131 . 1 1 28 28 ASP CA C 13 56.637 0.04 . . . . . . 27 ASP CA . 26944 1 132 . 1 1 28 28 ASP CB C 13 41.550 0.02 . . . . . . 27 ASP CB . 26944 1 133 . 1 1 28 28 ASP N N 15 114.069 0.04 . . . . . . 27 ASP N . 26944 1 134 . 1 1 29 29 LEU H H 1 6.553 0.00 . . . . . . 28 LEU H . 26944 1 135 . 1 1 29 29 LEU CA C 13 115.689 50.02 . . . . . . 28 LEU CA . 26944 1 136 . 1 1 29 29 LEU CB C 13 41.487 0.00 . . . . . . 28 LEU CB . 26944 1 137 . 1 1 29 29 LEU N N 15 113.558 0.05 . . . . . . 28 LEU N . 26944 1 138 . 1 1 30 30 GLY H H 1 7.230 0.00 . . . . . . 29 GLY H . 26944 1 139 . 1 1 30 30 GLY C C 13 175.629 0.01 . . . . . . 29 GLY C . 26944 1 140 . 1 1 30 30 GLY CA C 13 46.352 0.03 . . . . . . 29 GLY CA . 26944 1 141 . 1 1 30 30 GLY N N 15 106.665 0.02 . . . . . . 29 GLY N . 26944 1 142 . 1 1 31 31 TRP H H 1 8.087 0.00 . . . . . . 30 TRP H . 26944 1 143 . 1 1 31 31 TRP C C 13 176.348 0.01 . . . . . . 30 TRP C . 26944 1 144 . 1 1 31 31 TRP CA C 13 54.435 0.03 . . . . . . 30 TRP CA . 26944 1 145 . 1 1 31 31 TRP CB C 13 29.263 0.02 . . . . . . 30 TRP CB . 26944 1 146 . 1 1 31 31 TRP N N 15 122.613 0.02 . . . . . . 30 TRP N . 26944 1 147 . 1 1 32 32 LYS H H 1 8.605 0.00 . . . . . . 31 LYS H . 26944 1 148 . 1 1 32 32 LYS C C 13 175.925 0.00 . . . . . . 31 LYS C . 26944 1 149 . 1 1 32 32 LYS CA C 13 57.355 0.04 . . . . . . 31 LYS CA . 26944 1 150 . 1 1 32 32 LYS CB C 13 32.680 0.01 . . . . . . 31 LYS CB . 26944 1 151 . 1 1 32 32 LYS N N 15 121.610 0.03 . . . . . . 31 LYS N . 26944 1 152 . 1 1 33 33 TRP H H 1 7.158 0.00 . . . . . . 32 TRP H . 26944 1 153 . 1 1 33 33 TRP C C 13 175.848 0.01 . . . . . . 32 TRP C . 26944 1 154 . 1 1 33 33 TRP CA C 13 55.847 0.02 . . . . . . 32 TRP CA . 26944 1 155 . 1 1 33 33 TRP CB C 13 29.118 0.01 . . . . . . 32 TRP CB . 26944 1 156 . 1 1 33 33 TRP N N 15 114.770 0.00 . . . . . . 32 TRP N . 26944 1 157 . 1 1 34 34 ILE H H 1 6.917 0.00 . . . . . . 33 ILE H . 26944 1 158 . 1 1 34 34 ILE C C 13 175.440 0.01 . . . . . . 33 ILE C . 26944 1 159 . 1 1 34 34 ILE CA C 13 62.291 0.05 . . . . . . 33 ILE CA . 26944 1 160 . 1 1 34 34 ILE CB C 13 37.889 0.05 . . . . . . 33 ILE CB . 26944 1 161 . 1 1 34 34 ILE N N 15 121.885 0.01 . . . . . . 33 ILE N . 26944 1 162 . 1 1 35 35 HIS H H 1 9.092 0.01 . . . . . . 34 HIS H . 26944 1 163 . 1 1 35 35 HIS C C 13 174.313 0.01 . . . . . . 34 HIS C . 26944 1 164 . 1 1 35 35 HIS CA C 13 58.057 0.05 . . . . . . 34 HIS CA . 26944 1 165 . 1 1 35 35 HIS CB C 13 30.995 0.02 . . . . . . 34 HIS CB . 26944 1 166 . 1 1 35 35 HIS N N 15 127.360 0.03 . . . . . . 34 HIS N . 26944 1 167 . 1 1 36 36 GLU H H 1 7.917 0.00 . . . . . . 35 GLU H . 26944 1 168 . 1 1 36 36 GLU C C 13 172.952 0.00 . . . . . . 35 GLU C . 26944 1 169 . 1 1 36 36 GLU CA C 13 53.816 0.00 . . . . . . 35 GLU CA . 26944 1 170 . 1 1 36 36 GLU CB C 13 33.769 0.00 . . . . . . 35 GLU CB . 26944 1 171 . 1 1 36 36 GLU N N 15 117.405 0.02 . . . . . . 35 GLU N . 26944 1 172 . 1 1 37 37 PRO C C 13 175.469 0.01 . . . . . . 36 PRO C . 26944 1 173 . 1 1 37 37 PRO CA C 13 62.725 0.03 . . . . . . 36 PRO CA . 26944 1 174 . 1 1 37 37 PRO CB C 13 34.768 0.00 . . . . . . 36 PRO CB . 26944 1 175 . 1 1 38 38 LYS H H 1 8.784 0.00 . . . . . . 37 LYS H . 26944 1 176 . 1 1 38 38 LYS C C 13 177.127 0.01 . . . . . . 37 LYS C . 26944 1 177 . 1 1 38 38 LYS CA C 13 57.874 0.04 . . . . . . 37 LYS CA . 26944 1 178 . 1 1 38 38 LYS CB C 13 32.564 0.01 . . . . . . 37 LYS CB . 26944 1 179 . 1 1 38 38 LYS N N 15 116.311 0.01 . . . . . . 37 LYS N . 26944 1 180 . 1 1 39 39 GLY H H 1 7.714 0.00 . . . . . . 38 GLY H . 26944 1 181 . 1 1 39 39 GLY C C 13 170.498 0.00 . . . . . . 38 GLY C . 26944 1 182 . 1 1 39 39 GLY CA C 13 46.015 0.04 . . . . . . 38 GLY CA . 26944 1 183 . 1 1 39 39 GLY N N 15 105.999 0.00 . . . . . . 38 GLY N . 26944 1 184 . 1 1 40 40 TYR H H 1 8.230 0.00 . . . . . . 39 TYR H . 26944 1 185 . 1 1 40 40 TYR C C 13 171.526 0.01 . . . . . . 39 TYR C . 26944 1 186 . 1 1 40 40 TYR CA C 13 55.870 0.04 . . . . . . 39 TYR CA . 26944 1 187 . 1 1 40 40 TYR CB C 13 40.762 0.02 . . . . . . 39 TYR CB . 26944 1 188 . 1 1 40 40 TYR N N 15 117.077 0.01 . . . . . . 39 TYR N . 26944 1 189 . 1 1 41 41 ASN H H 1 8.575 0.00 . . . . . . 40 ASN H . 26944 1 190 . 1 1 41 41 ASN C C 13 171.981 0.01 . . . . . . 40 ASN C . 26944 1 191 . 1 1 41 41 ASN CA C 13 53.189 0.03 . . . . . . 40 ASN CA . 26944 1 192 . 1 1 41 41 ASN CB C 13 38.416 0.04 . . . . . . 40 ASN CB . 26944 1 193 . 1 1 41 41 ASN N N 15 119.928 0.02 . . . . . . 40 ASN N . 26944 1 194 . 1 1 42 42 ALA H H 1 7.315 0.00 . . . . . . 41 ALA H . 26944 1 195 . 1 1 42 42 ALA C C 13 177.190 0.01 . . . . . . 41 ALA C . 26944 1 196 . 1 1 42 42 ALA CA C 13 55.133 0.03 . . . . . . 41 ALA CA . 26944 1 197 . 1 1 42 42 ALA CB C 13 21.589 0.04 . . . . . . 41 ALA CB . 26944 1 198 . 1 1 42 42 ALA N N 15 130.957 0.02 . . . . . . 41 ALA N . 26944 1 199 . 1 1 43 43 ASN H H 1 7.680 0.00 . . . . . . 42 ASN H . 26944 1 200 . 1 1 43 43 ASN C C 13 170.775 0.00 . . . . . . 42 ASN C . 26944 1 201 . 1 1 43 43 ASN CA C 13 54.986 0.05 . . . . . . 42 ASN CA . 26944 1 202 . 1 1 43 43 ASN CB C 13 40.532 0.01 . . . . . . 42 ASN CB . 26944 1 203 . 1 1 43 43 ASN N N 15 131.426 0.00 . . . . . . 42 ASN N . 26944 1 204 . 1 1 44 44 PHE H H 1 8.161 0.00 . . . . . . 43 PHE H . 26944 1 205 . 1 1 44 44 PHE C C 13 172.718 0.00 . . . . . . 43 PHE C . 26944 1 206 . 1 1 44 44 PHE CA C 13 57.394 0.05 . . . . . . 43 PHE CA . 26944 1 207 . 1 1 44 44 PHE CB C 13 40.025 0.05 . . . . . . 43 PHE CB . 26944 1 208 . 1 1 44 44 PHE N N 15 107.352 0.02 . . . . . . 43 PHE N . 26944 1 209 . 1 1 45 45 CYS H H 1 8.745 0.00 . . . . . . 44 CYS H . 26944 1 210 . 1 1 45 45 CYS C C 13 173.458 0.01 . . . . . . 44 CYS C . 26944 1 211 . 1 1 45 45 CYS CA C 13 54.443 0.04 . . . . . . 44 CYS CA . 26944 1 212 . 1 1 45 45 CYS CB C 13 42.564 0.03 . . . . . . 44 CYS CB . 26944 1 213 . 1 1 45 45 CYS N N 15 118.914 0.01 . . . . . . 44 CYS N . 26944 1 214 . 1 1 46 46 ALA H H 1 8.087 0.00 . . . . . . 45 ALA H . 26944 1 215 . 1 1 46 46 ALA C C 13 176.382 0.00 . . . . . . 45 ALA C . 26944 1 216 . 1 1 46 46 ALA CA C 13 52.931 0.04 . . . . . . 45 ALA CA . 26944 1 217 . 1 1 46 46 ALA CB C 13 23.522 0.00 . . . . . . 45 ALA CB . 26944 1 218 . 1 1 46 46 ALA N N 15 121.377 0.02 . . . . . . 45 ALA N . 26944 1 219 . 1 1 47 47 GLY H H 1 8.994 0.00 . . . . . . 46 GLY H . 26944 1 220 . 1 1 47 47 GLY C C 13 172.254 0.00 . . . . . . 46 GLY C . 26944 1 221 . 1 1 47 47 GLY CA C 13 43.740 0.02 . . . . . . 46 GLY CA . 26944 1 222 . 1 1 47 47 GLY N N 15 111.944 0.01 . . . . . . 46 GLY N . 26944 1 223 . 1 1 48 48 ALA H H 1 8.003 0.00 . . . . . . 47 ALA H . 26944 1 224 . 1 1 48 48 ALA C C 13 178.298 0.01 . . . . . . 47 ALA C . 26944 1 225 . 1 1 48 48 ALA CA C 13 53.518 0.03 . . . . . . 47 ALA CA . 26944 1 226 . 1 1 48 48 ALA CB C 13 19.850 0.03 . . . . . . 47 ALA CB . 26944 1 227 . 1 1 48 48 ALA N N 15 120.362 0.01 . . . . . . 47 ALA N . 26944 1 228 . 1 1 49 49 CYS H H 1 8.528 0.00 . . . . . . 48 CYS H . 26944 1 229 . 1 1 49 49 CYS C C 13 171.811 0.00 . . . . . . 48 CYS C . 26944 1 230 . 1 1 49 49 CYS CA C 13 53.867 0.00 . . . . . . 48 CYS CA . 26944 1 231 . 1 1 49 49 CYS CB C 13 44.006 0.00 . . . . . . 48 CYS CB . 26944 1 232 . 1 1 49 49 CYS N N 15 120.381 0.01 . . . . . . 48 CYS N . 26944 1 233 . 1 1 50 50 PRO C C 13 175.812 0.00 . . . . . . 49 PRO C . 26944 1 234 . 1 1 50 50 PRO CA C 13 63.048 0.04 . . . . . . 49 PRO CA . 26944 1 235 . 1 1 50 50 PRO CB C 13 31.968 0.00 . . . . . . 49 PRO CB . 26944 1 236 . 1 1 51 51 TYR H H 1 8.248 0.00 . . . . . . 50 TYR H . 26944 1 237 . 1 1 51 51 TYR C C 13 175.837 0.01 . . . . . . 50 TYR C . 26944 1 238 . 1 1 51 51 TYR CA C 13 58.686 0.03 . . . . . . 50 TYR CA . 26944 1 239 . 1 1 51 51 TYR CB C 13 38.809 0.03 . . . . . . 50 TYR CB . 26944 1 240 . 1 1 51 51 TYR N N 15 121.209 0.01 . . . . . . 50 TYR N . 26944 1 241 . 1 1 52 52 ARG H H 1 7.844 0.00 . . . . . . 51 ARG H . 26944 1 242 . 1 1 52 52 ARG C C 13 174.763 0.00 . . . . . . 51 ARG C . 26944 1 243 . 1 1 52 52 ARG CA C 13 55.265 0.05 . . . . . . 51 ARG CA . 26944 1 244 . 1 1 52 52 ARG CB C 13 32.443 0.02 . . . . . . 51 ARG CB . 26944 1 245 . 1 1 52 52 ARG N N 15 124.197 0.01 . . . . . . 51 ARG N . 26944 1 246 . 1 1 53 53 ASN H H 1 8.370 0.00 . . . . . . 52 ASN H . 26944 1 247 . 1 1 53 53 ASN C C 13 177.496 0.00 . . . . . . 52 ASN C . 26944 1 248 . 1 1 53 53 ASN CA C 13 53.478 0.03 . . . . . . 52 ASN CA . 26944 1 249 . 1 1 53 53 ASN CB C 13 18.551 0.01 . . . . . . 52 ASN CB . 26944 1 250 . 1 1 53 53 ASN N N 15 125.149 0.01 . . . . . . 52 ASN N . 26944 1 251 . 1 1 54 54 SER H H 1 8.054 0.00 . . . . . . 53 SER H . 26944 1 252 . 1 1 54 54 SER C C 13 173.930 0.00 . . . . . . 53 SER C . 26944 1 253 . 1 1 54 54 SER CA C 13 60.283 1.55 . . . . . . 53 SER CA . 26944 1 254 . 1 1 54 54 SER CB C 13 63.226 0.03 . . . . . . 53 SER CB . 26944 1 255 . 1 1 54 54 SER N N 15 111.717 0.01 . . . . . . 53 SER N . 26944 1 256 . 1 1 55 55 LYS H H 1 7.867 0.00 . . . . . . 54 LYS H . 26944 1 257 . 1 1 55 55 LYS C C 13 175.323 0.01 . . . . . . 54 LYS C . 26944 1 258 . 1 1 55 55 LYS CA C 13 55.858 0.04 . . . . . . 54 LYS CA . 26944 1 259 . 1 1 55 55 LYS CB C 13 33.639 0.00 . . . . . . 54 LYS CB . 26944 1 260 . 1 1 55 55 LYS N N 15 120.801 0.01 . . . . . . 54 LYS N . 26944 1 261 . 1 1 56 56 SER H H 1 8.422 0.00 . . . . . . 55 SER H . 26944 1 262 . 1 1 56 56 SER C C 13 172.624 0.00 . . . . . . 55 SER C . 26944 1 263 . 1 1 56 56 SER CA C 13 56.146 0.00 . . . . . . 55 SER CA . 26944 1 264 . 1 1 56 56 SER CB C 13 63.263 0.00 . . . . . . 55 SER CB . 26944 1 265 . 1 1 56 56 SER N N 15 118.618 0.01 . . . . . . 55 SER N . 26944 1 266 . 1 1 57 57 PRO C C 13 175.930 0.01 . . . . . . 56 PRO C . 26944 1 267 . 1 1 57 57 PRO CA C 13 62.683 0.03 . . . . . . 56 PRO CA . 26944 1 268 . 1 1 57 57 PRO CB C 13 32.839 0.01 . . . . . . 56 PRO CB . 26944 1 269 . 1 1 58 58 SER H H 1 8.738 0.00 . . . . . . 57 SER H . 26944 1 270 . 1 1 58 58 SER C C 13 172.111 0.01 . . . . . . 57 SER C . 26944 1 271 . 1 1 58 58 SER CA C 13 57.611 0.04 . . . . . . 57 SER CA . 26944 1 272 . 1 1 58 58 SER CB C 13 65.732 0.03 . . . . . . 57 SER CB . 26944 1 273 . 1 1 58 58 SER N N 15 115.744 0.01 . . . . . . 57 SER N . 26944 1 274 . 1 1 59 59 CYS H H 1 8.534 0.00 . . . . . . 58 CYS H . 26944 1 275 . 1 1 59 59 CYS C C 13 173.848 0.00 . . . . . . 58 CYS C . 26944 1 276 . 1 1 59 59 CYS CA C 13 54.738 0.02 . . . . . . 58 CYS CA . 26944 1 277 . 1 1 59 59 CYS CB C 13 36.983 0.03 . . . . . . 58 CYS CB . 26944 1 278 . 1 1 59 59 CYS N N 15 124.543 0.01 . . . . . . 58 CYS N . 26944 1 279 . 1 1 60 60 VAL H H 1 9.284 0.00 . . . . . . 59 VAL H . 26944 1 280 . 1 1 60 60 VAL C C 13 174.533 0.01 . . . . . . 59 VAL C . 26944 1 281 . 1 1 60 60 VAL CA C 13 59.057 0.05 . . . . . . 59 VAL CA . 26944 1 282 . 1 1 60 60 VAL CB C 13 36.890 0.05 . . . . . . 59 VAL CB . 26944 1 283 . 1 1 60 60 VAL N N 15 122.751 0.01 . . . . . . 59 VAL N . 26944 1 284 . 1 1 61 61 SER H H 1 8.281 0.00 . . . . . . 60 SER H . 26944 1 285 . 1 1 61 61 SER C C 13 173.597 0.00 . . . . . . 60 SER C . 26944 1 286 . 1 1 61 61 SER CA C 13 59.282 0.04 . . . . . . 60 SER CA . 26944 1 287 . 1 1 61 61 SER CB C 13 64.439 0.03 . . . . . . 60 SER CB . 26944 1 288 . 1 1 61 61 SER N N 15 114.850 0.01 . . . . . . 60 SER N . 26944 1 289 . 1 1 62 62 GLN H H 1 8.774 0.00 . . . . . . 61 GLN H . 26944 1 290 . 1 1 62 62 GLN C C 13 173.571 0.00 . . . . . . 61 GLN C . 26944 1 291 . 1 1 62 62 GLN CA C 13 56.168 0.00 . . . . . . 61 GLN CA . 26944 1 292 . 1 1 62 62 GLN CB C 13 36.006 10.36 . . . . . . 61 GLN CB . 26944 1 293 . 1 1 62 62 GLN N N 15 122.886 0.02 . . . . . . 61 GLN N . 26944 1 294 . 1 1 63 63 ASP H H 1 7.434 0.00 . . . . . . 62 ASP H . 26944 1 295 . 1 1 63 63 ASP C C 13 174.220 0.01 . . . . . . 62 ASP C . 26944 1 296 . 1 1 63 63 ASP CA C 13 54.452 0.03 . . . . . . 62 ASP CA . 26944 1 297 . 1 1 63 63 ASP CB C 13 42.287 0.03 . . . . . . 62 ASP CB . 26944 1 298 . 1 1 63 63 ASP N N 15 118.005 0.01 . . . . . . 62 ASP N . 26944 1 299 . 1 1 64 64 LEU H H 1 8.501 0.00 . . . . . . 63 LEU H . 26944 1 300 . 1 1 64 64 LEU C C 13 176.622 0.00 . . . . . . 63 LEU C . 26944 1 301 . 1 1 64 64 LEU CA C 13 51.487 3.03 . . . . . . 63 LEU CA . 26944 1 302 . 1 1 64 64 LEU CB C 13 49.046 2.99 . . . . . . 63 LEU CB . 26944 1 303 . 1 1 64 64 LEU N N 15 123.606 0.02 . . . . . . 63 LEU N . 26944 1 304 . 1 1 65 65 GLU H H 1 9.521 0.00 . . . . . . 64 GLU H . 26944 1 305 . 1 1 65 65 GLU C C 13 174.049 0.00 . . . . . . 64 GLU C . 26944 1 306 . 1 1 65 65 GLU CA C 13 53.213 0.00 . . . . . . 64 GLU CA . 26944 1 307 . 1 1 65 65 GLU CB C 13 33.178 0.00 . . . . . . 64 GLU CB . 26944 1 308 . 1 1 65 65 GLU N N 15 121.047 0.01 . . . . . . 64 GLU N . 26944 1 309 . 1 1 66 66 PRO C C 13 174.690 0.01 . . . . . . 65 PRO C . 26944 1 310 . 1 1 66 66 PRO CA C 13 61.901 0.04 . . . . . . 65 PRO CA . 26944 1 311 . 1 1 66 66 PRO CB C 13 34.031 0.03 . . . . . . 65 PRO CB . 26944 1 312 . 1 1 67 67 LEU H H 1 8.468 0.00 . . . . . . 66 LEU H . 26944 1 313 . 1 1 67 67 LEU C C 13 175.528 0.02 . . . . . . 66 LEU C . 26944 1 314 . 1 1 67 67 LEU CA C 13 53.344 0.04 . . . . . . 66 LEU CA . 26944 1 315 . 1 1 67 67 LEU CB C 13 47.497 0.02 . . . . . . 66 LEU CB . 26944 1 316 . 1 1 67 67 LEU N N 15 119.102 0.02 . . . . . . 66 LEU N . 26944 1 317 . 1 1 68 68 THR H H 1 8.574 0.00 . . . . . . 67 THR H . 26944 1 318 . 1 1 68 68 THR C C 13 173.780 0.00 . . . . . . 67 THR C . 26944 1 319 . 1 1 68 68 THR CA C 13 63.564 0.08 . . . . . . 67 THR CA . 26944 1 320 . 1 1 68 68 THR CB C 13 68.953 0.06 . . . . . . 67 THR CB . 26944 1 321 . 1 1 68 68 THR N N 15 125.040 0.02 . . . . . . 67 THR N . 26944 1 322 . 1 1 69 69 ILE H H 1 9.071 0.00 . . . . . . 68 ILE H . 26944 1 323 . 1 1 69 69 ILE C C 13 173.743 0.00 . . . . . . 68 ILE C . 26944 1 324 . 1 1 69 69 ILE CA C 13 58.797 0.04 . . . . . . 68 ILE CA . 26944 1 325 . 1 1 69 69 ILE CB C 13 42.500 0.02 . . . . . . 68 ILE CB . 26944 1 326 . 1 1 69 69 ILE N N 15 120.803 0.01 . . . . . . 68 ILE N . 26944 1 327 . 1 1 70 70 VAL H H 1 8.798 0.00 . . . . . . 69 VAL H . 26944 1 328 . 1 1 70 70 VAL C C 13 175.839 0.01 . . . . . . 69 VAL C . 26944 1 329 . 1 1 70 70 VAL CA C 13 60.630 0.06 . . . . . . 69 VAL CA . 26944 1 330 . 1 1 70 70 VAL CB C 13 34.944 0.01 . . . . . . 69 VAL CB . 26944 1 331 . 1 1 70 70 VAL N N 15 118.976 0.02 . . . . . . 69 VAL N . 26944 1 332 . 1 1 71 71 TYR H H 1 9.020 0.00 . . . . . . 70 TYR H . 26944 1 333 . 1 1 71 71 TYR C C 13 171.586 0.00 . . . . . . 70 TYR C . 26944 1 334 . 1 1 71 71 TYR CA C 13 55.624 0.05 . . . . . . 70 TYR CA . 26944 1 335 . 1 1 71 71 TYR CB C 13 41.492 0.02 . . . . . . 70 TYR CB . 26944 1 336 . 1 1 71 71 TYR N N 15 125.624 0.02 . . . . . . 70 TYR N . 26944 1 337 . 1 1 72 72 TYR H H 1 9.181 0.01 . . . . . . 71 TYR H . 26944 1 338 . 1 1 72 72 TYR C C 13 176.296 0.00 . . . . . . 71 TYR C . 26944 1 339 . 1 1 72 72 TYR CA C 13 57.751 0.05 . . . . . . 71 TYR CA . 26944 1 340 . 1 1 72 72 TYR CB C 13 40.425 0.01 . . . . . . 71 TYR CB . 26944 1 341 . 1 1 72 72 TYR N N 15 119.895 0.01 . . . . . . 71 TYR N . 26944 1 342 . 1 1 73 73 VAL H H 1 8.455 0.00 . . . . . . 72 VAL H . 26944 1 343 . 1 1 73 73 VAL C C 13 177.305 0.01 . . . . . . 72 VAL C . 26944 1 344 . 1 1 73 73 VAL CA C 13 61.820 0.06 . . . . . . 72 VAL CA . 26944 1 345 . 1 1 73 73 VAL CB C 13 32.515 0.03 . . . . . . 72 VAL CB . 26944 1 346 . 1 1 73 73 VAL N N 15 122.491 0.01 . . . . . . 72 VAL N . 26944 1 347 . 1 1 74 74 GLY H H 1 8.984 0.00 . . . . . . 73 GLY H . 26944 1 348 . 1 1 74 74 GLY C C 13 174.837 0.01 . . . . . . 73 GLY C . 26944 1 349 . 1 1 74 74 GLY CA C 13 47.139 0.02 . . . . . . 73 GLY CA . 26944 1 350 . 1 1 74 74 GLY N N 15 118.628 0.01 . . . . . . 73 GLY N . 26944 1 351 . 1 1 75 75 ARG H H 1 8.821 0.00 . . . . . . 74 ARG H . 26944 1 352 . 1 1 75 75 ARG C C 13 175.564 0.01 . . . . . . 74 ARG C . 26944 1 353 . 1 1 75 75 ARG CA C 13 56.289 0.04 . . . . . . 74 ARG CA . 26944 1 354 . 1 1 75 75 ARG CB C 13 29.867 0.03 . . . . . . 74 ARG CB . 26944 1 355 . 1 1 75 75 ARG N N 15 121.388 0.02 . . . . . . 74 ARG N . 26944 1 356 . 1 1 76 76 LYS H H 1 7.871 0.00 . . . . . . 75 LYS H . 26944 1 357 . 1 1 76 76 LYS C C 13 173.305 0.00 . . . . . . 75 LYS C . 26944 1 358 . 1 1 76 76 LYS CA C 13 53.229 0.00 . . . . . . 75 LYS CA . 26944 1 359 . 1 1 76 76 LYS CB C 13 34.102 0.00 . . . . . . 75 LYS CB . 26944 1 360 . 1 1 76 76 LYS N N 15 121.269 0.01 . . . . . . 75 LYS N . 26944 1 361 . 1 1 77 77 PRO C C 13 176.004 0.00 . . . . . . 76 PRO C . 26944 1 362 . 1 1 77 77 PRO CA C 13 61.955 0.06 . . . . . . 76 PRO CA . 26944 1 363 . 1 1 77 77 PRO CB C 13 31.601 0.02 . . . . . . 76 PRO CB . 26944 1 364 . 1 1 78 78 LYS H H 1 8.840 0.00 . . . . . . 77 LYS H . 26944 1 365 . 1 1 78 78 LYS C C 13 173.342 0.01 . . . . . . 77 LYS C . 26944 1 366 . 1 1 78 78 LYS CA C 13 54.658 0.04 . . . . . . 77 LYS CA . 26944 1 367 . 1 1 78 78 LYS CB C 13 34.344 0.03 . . . . . . 77 LYS CB . 26944 1 368 . 1 1 78 78 LYS N N 15 124.849 0.01 . . . . . . 77 LYS N . 26944 1 369 . 1 1 79 79 VAL H H 1 7.927 0.00 . . . . . . 78 VAL H . 26944 1 370 . 1 1 79 79 VAL C C 13 176.428 0.01 . . . . . . 78 VAL C . 26944 1 371 . 1 1 79 79 VAL CA C 13 60.927 0.05 . . . . . . 78 VAL CA . 26944 1 372 . 1 1 79 79 VAL CB C 13 33.091 0.06 . . . . . . 78 VAL CB . 26944 1 373 . 1 1 79 79 VAL N N 15 122.738 0.01 . . . . . . 78 VAL N . 26944 1 374 . 1 1 80 80 GLU H H 1 9.039 0.00 . . . . . . 79 GLU H . 26944 1 375 . 1 1 80 80 GLU C C 13 173.645 0.00 . . . . . . 79 GLU C . 26944 1 376 . 1 1 80 80 GLU CA C 13 54.578 0.04 . . . . . . 79 GLU CA . 26944 1 377 . 1 1 80 80 GLU CB C 13 34.496 0.01 . . . . . . 79 GLU CB . 26944 1 378 . 1 1 80 80 GLU N N 15 127.213 0.02 . . . . . . 79 GLU N . 26944 1 379 . 1 1 81 81 GLN H H 1 8.755 0.00 . . . . . . 80 GLN H . 26944 1 380 . 1 1 81 81 GLN C C 13 175.273 0.01 . . . . . . 80 GLN C . 26944 1 381 . 1 1 81 81 GLN CA C 13 54.976 0.04 . . . . . . 80 GLN CA . 26944 1 382 . 1 1 81 81 GLN CB C 13 30.584 0.01 . . . . . . 80 GLN CB . 26944 1 383 . 1 1 81 81 GLN N N 15 121.877 0.01 . . . . . . 80 GLN N . 26944 1 384 . 1 1 82 82 LEU H H 1 9.196 0.00 . . . . . . 81 LEU H . 26944 1 385 . 1 1 82 82 LEU C C 13 176.131 0.00 . . . . . . 81 LEU C . 26944 1 386 . 1 1 82 82 LEU CA C 13 53.296 0.02 . . . . . . 81 LEU CA . 26944 1 387 . 1 1 82 82 LEU CB C 13 42.701 0.02 . . . . . . 81 LEU CB . 26944 1 388 . 1 1 82 82 LEU N N 15 126.814 0.01 . . . . . . 81 LEU N . 26944 1 389 . 1 1 83 83 SER H H 1 8.568 0.00 . . . . . . 82 SER H . 26944 1 390 . 1 1 83 83 SER C C 13 174.327 0.02 . . . . . . 82 SER C . 26944 1 391 . 1 1 83 83 SER CA C 13 59.512 0.08 . . . . . . 82 SER CA . 26944 1 392 . 1 1 83 83 SER CB C 13 63.839 0.05 . . . . . . 82 SER CB . 26944 1 393 . 1 1 83 83 SER N N 15 119.245 0.01 . . . . . . 82 SER N . 26944 1 394 . 1 1 84 84 ASN H H 1 8.680 0.00 . . . . . . 83 ASN H . 26944 1 395 . 1 1 84 84 ASN C C 13 173.172 0.01 . . . . . . 83 ASN C . 26944 1 396 . 1 1 84 84 ASN CA C 13 54.606 0.07 . . . . . . 83 ASN CA . 26944 1 397 . 1 1 84 84 ASN CB C 13 36.316 0.02 . . . . . . 83 ASN CB . 26944 1 398 . 1 1 84 84 ASN N N 15 115.378 0.01 . . . . . . 83 ASN N . 26944 1 399 . 1 1 85 85 MET H H 1 7.181 0.00 . . . . . . 84 MET H . 26944 1 400 . 1 1 85 85 MET C C 13 175.909 0.01 . . . . . . 84 MET C . 26944 1 401 . 1 1 85 85 MET CA C 13 55.159 0.03 . . . . . . 84 MET CA . 26944 1 402 . 1 1 85 85 MET CB C 13 34.675 0.05 . . . . . . 84 MET CB . 26944 1 403 . 1 1 85 85 MET N N 15 113.720 0.02 . . . . . . 84 MET N . 26944 1 404 . 1 1 86 86 ILE H H 1 8.573 0.00 . . . . . . 85 ILE H . 26944 1 405 . 1 1 86 86 ILE C C 13 175.347 0.01 . . . . . . 85 ILE C . 26944 1 406 . 1 1 86 86 ILE CA C 13 60.578 0.01 . . . . . . 85 ILE CA . 26944 1 407 . 1 1 86 86 ILE CB C 13 41.859 0.02 . . . . . . 85 ILE CB . 26944 1 408 . 1 1 86 86 ILE N N 15 120.439 0.01 . . . . . . 85 ILE N . 26944 1 409 . 1 1 87 87 VAL H H 1 9.513 0.00 . . . . . . 86 VAL H . 26944 1 410 . 1 1 87 87 VAL C C 13 174.983 0.01 . . . . . . 86 VAL C . 26944 1 411 . 1 1 87 87 VAL CA C 13 63.086 0.06 . . . . . . 86 VAL CA . 26944 1 412 . 1 1 87 87 VAL CB C 13 31.928 0.03 . . . . . . 86 VAL CB . 26944 1 413 . 1 1 87 87 VAL N N 15 127.805 0.00 . . . . . . 86 VAL N . 26944 1 414 . 1 1 88 88 LYS H H 1 8.836 0.00 . . . . . . 87 LYS H . 26944 1 415 . 1 1 88 88 LYS C C 13 176.197 0.01 . . . . . . 87 LYS C . 26944 1 416 . 1 1 88 88 LYS CA C 13 55.290 0.01 . . . . . . 87 LYS CA . 26944 1 417 . 1 1 88 88 LYS CB C 13 34.407 0.01 . . . . . . 87 LYS CB . 26944 1 418 . 1 1 88 88 LYS N N 15 125.546 0.02 . . . . . . 87 LYS N . 26944 1 419 . 1 1 89 89 SER H H 1 7.945 0.00 . . . . . . 88 SER H . 26944 1 420 . 1 1 89 89 SER C C 13 173.625 0.00 . . . . . . 88 SER C . 26944 1 421 . 1 1 89 89 SER CA C 13 57.477 0.06 . . . . . . 88 SER CA . 26944 1 422 . 1 1 89 89 SER CB C 13 65.564 0.03 . . . . . . 88 SER CB . 26944 1 423 . 1 1 89 89 SER N N 15 110.783 0.01 . . . . . . 88 SER N . 26944 1 424 . 1 1 90 90 CYS H H 1 8.024 0.00 . . . . . . 89 CYS H . 26944 1 425 . 1 1 90 90 CYS C C 13 172.171 0.00 . . . . . . 89 CYS C . 26944 1 426 . 1 1 90 90 CYS CA C 13 53.888 0.03 . . . . . . 89 CYS CA . 26944 1 427 . 1 1 90 90 CYS CB C 13 44.402 0.03 . . . . . . 89 CYS CB . 26944 1 428 . 1 1 90 90 CYS N N 15 117.553 0.01 . . . . . . 89 CYS N . 26944 1 429 . 1 1 91 91 LYS H H 1 9.437 0.00 . . . . . . 90 LYS H . 26944 1 430 . 1 1 91 91 LYS C C 13 173.384 0.01 . . . . . . 90 LYS C . 26944 1 431 . 1 1 91 91 LYS CA C 13 55.550 0.01 . . . . . . 90 LYS CA . 26944 1 432 . 1 1 91 91 LYS CB C 13 35.320 0.02 . . . . . . 90 LYS CB . 26944 1 433 . 1 1 91 91 LYS N N 15 117.274 0.00 . . . . . . 90 LYS N . 26944 1 434 . 1 1 92 92 CYS H H 1 8.410 0.00 . . . . . . 91 CYS H . 26944 1 435 . 1 1 92 92 CYS C C 13 175.182 0.01 . . . . . . 91 CYS C . 26944 1 436 . 1 1 92 92 CYS CA C 13 56.037 0.03 . . . . . . 91 CYS CA . 26944 1 437 . 1 1 92 92 CYS CB C 13 42.495 0.01 . . . . . . 91 CYS CB . 26944 1 438 . 1 1 92 92 CYS N N 15 118.452 0.01 . . . . . . 91 CYS N . 26944 1 439 . 1 1 93 93 SER H H 1 9.199 0.00 . . . . . . 92 SER H . 26944 1 440 . 1 1 93 93 SER C C 13 178.365 0.00 . . . . . . 92 SER C . 26944 1 441 . 1 1 93 93 SER CA C 13 59.869 0.00 . . . . . . 92 SER CA . 26944 1 442 . 1 1 93 93 SER CB C 13 65.893 0.00 . . . . . . 92 SER CB . 26944 1 443 . 1 1 93 93 SER N N 15 125.644 0.00 . . . . . . 92 SER N . 26944 1 stop_ save_