data_26866 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26866 _Entry.Title ; SNX27 PDZ domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-04 _Entry.Accession_date 2016-08-04 _Entry.Last_release_date 2016-08-30 _Entry.Original_release_date 2016-08-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone Chemical shift data for the rat SNX27 PDZ domain' _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 Brett Collins . . . . 26866 2 Caroline Mas . . . . 26866 3 Thomas Clairfeuille . . . . 26866 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26866 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 26866 '15N chemical shifts' 96 26866 '1H chemical shifts' 96 26866 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 3 . . 2022-04-01 2016-08-04 update BMRB 'update Polymer_type' 26866 2 . . 2017-01-06 2016-08-04 update BMRB 'update entry citation' 26866 1 . . 2016-08-30 2016-08-04 original author 'original release' 26866 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5EMB 'SNX27 DZ domain crystal structure in complex with phosphorylated PDZ peptide binding motif.' 26866 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26866 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 27595347 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A molecular code for endosomal recycling of phosphorylated cargos by the SNX27-retromer complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 10 _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 921 _Citation.Page_last 932 _Citation.Year 2016 _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 Thomas Clairfeuille . . . . 26866 1 2 Caroline Mas . . . . 26866 1 3 Audrey Chan . . . . 26866 1 4 Zhe Yang . . . . 26866 1 5 Maria Tello-Lafoz . . . . 26866 1 6 Mintu Chandra . . . . 26866 1 7 Jocelyn Widagdo . . . . 26866 1 8 Markus Kerr . . . . 26866 1 9 Blessy Paul . . . . 26866 1 10 Isabel Merida . . . . 26866 1 11 Rohan Teasdale . . . . 26866 1 12 Nathan Pavlos . . . . 26866 1 13 Victor Anggono . . . . 26866 1 14 Brett Collins . . . . 26866 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'PDZ domain' 26866 1 endosome 26866 1 'sorting nexin' 26866 1 stop_ save_ save_previous_citation _Citation.Sf_category citations _Citation.Sf_framecode previous_citation _Citation.Entry_ID 26866 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 25136126 _Citation.DOI 10.1073/pnas.1410552111 _Citation.Full_citation . _Citation.Title ; A unique PDZ domain and arrestin-like fold interaction reveals mechanistic details of endocytic recycling by SNX27-retromer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 111 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first E3604 _Citation.Page_last . _Citation.Year 2014 _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 Brett Collins . . . . 26866 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26866 _Assembly.ID 1 _Assembly.Name 'PDZ domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PDZ domain' 1 $PDZ_domain A . yes native no no . . . 26866 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5ELQ . . X-ray . . . 26866 1 yes PDB 5EM9 . . X-ray . . . 26866 1 yes PDB 5EMB . . X-ray . . . 26866 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ_domain _Entity.Sf_category entity _Entity.Sf_framecode PDZ_domain _Entity.Entry_ID 26866 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PDZ_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHGGSPRVVRIVKSESGYG FNVRGQVSEGGQLRSINGEL YAPLQHVSAVLPGGAADRAG VRKGDRILEVNGVNVEGATH KQVVDLIRAGEKELILTVLS V ; _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 101 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 35 GLY . 26866 1 2 36 SER . 26866 1 3 37 HIS . 26866 1 4 38 GLY . 26866 1 5 39 GLY . 26866 1 6 40 SER . 26866 1 7 41 PRO . 26866 1 8 42 ARG . 26866 1 9 43 VAL . 26866 1 10 44 VAL . 26866 1 11 45 ARG . 26866 1 12 46 ILE . 26866 1 13 47 VAL . 26866 1 14 48 LYS . 26866 1 15 49 SER . 26866 1 16 50 GLU . 26866 1 17 51 SER . 26866 1 18 52 GLY . 26866 1 19 53 TYR . 26866 1 20 54 GLY . 26866 1 21 55 PHE . 26866 1 22 56 ASN . 26866 1 23 57 VAL . 26866 1 24 58 ARG . 26866 1 25 59 GLY . 26866 1 26 60 GLN . 26866 1 27 61 VAL . 26866 1 28 62 SER . 26866 1 29 63 GLU . 26866 1 30 64 GLY . 26866 1 31 65 GLY . 26866 1 32 66 GLN . 26866 1 33 67 LEU . 26866 1 34 68 ARG . 26866 1 35 69 SER . 26866 1 36 70 ILE . 26866 1 37 71 ASN . 26866 1 38 72 GLY . 26866 1 39 73 GLU . 26866 1 40 74 LEU . 26866 1 41 75 TYR . 26866 1 42 76 ALA . 26866 1 43 77 PRO . 26866 1 44 78 LEU . 26866 1 45 79 GLN . 26866 1 46 80 HIS . 26866 1 47 81 VAL . 26866 1 48 82 SER . 26866 1 49 83 ALA . 26866 1 50 84 VAL . 26866 1 51 85 LEU . 26866 1 52 86 PRO . 26866 1 53 87 GLY . 26866 1 54 88 GLY . 26866 1 55 89 ALA . 26866 1 56 90 ALA . 26866 1 57 91 ASP . 26866 1 58 92 ARG . 26866 1 59 93 ALA . 26866 1 60 94 GLY . 26866 1 61 95 VAL . 26866 1 62 96 ARG . 26866 1 63 97 LYS . 26866 1 64 98 GLY . 26866 1 65 99 ASP . 26866 1 66 100 ARG . 26866 1 67 101 ILE . 26866 1 68 102 LEU . 26866 1 69 103 GLU . 26866 1 70 104 VAL . 26866 1 71 105 ASN . 26866 1 72 106 GLY . 26866 1 73 107 VAL . 26866 1 74 108 ASN . 26866 1 75 109 VAL . 26866 1 76 110 GLU . 26866 1 77 111 GLY . 26866 1 78 112 ALA . 26866 1 79 113 THR . 26866 1 80 114 HIS . 26866 1 81 115 LYS . 26866 1 82 116 GLN . 26866 1 83 117 VAL . 26866 1 84 118 VAL . 26866 1 85 119 ASP . 26866 1 86 120 LEU . 26866 1 87 121 ILE . 26866 1 88 122 ARG . 26866 1 89 123 ALA . 26866 1 90 124 GLY . 26866 1 91 125 GLU . 26866 1 92 126 LYS . 26866 1 93 127 GLU . 26866 1 94 128 LEU . 26866 1 95 129 ILE . 26866 1 96 130 LEU . 26866 1 97 131 THR . 26866 1 98 132 VAL . 26866 1 99 133 LEU . 26866 1 100 134 SER . 26866 1 101 135 VAL . 26866 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26866 1 . SER 2 2 26866 1 . HIS 3 3 26866 1 . GLY 4 4 26866 1 . GLY 5 5 26866 1 . SER 6 6 26866 1 . PRO 7 7 26866 1 . ARG 8 8 26866 1 . VAL 9 9 26866 1 . VAL 10 10 26866 1 . ARG 11 11 26866 1 . ILE 12 12 26866 1 . VAL 13 13 26866 1 . LYS 14 14 26866 1 . SER 15 15 26866 1 . GLU 16 16 26866 1 . SER 17 17 26866 1 . GLY 18 18 26866 1 . TYR 19 19 26866 1 . GLY 20 20 26866 1 . PHE 21 21 26866 1 . ASN 22 22 26866 1 . VAL 23 23 26866 1 . ARG 24 24 26866 1 . GLY 25 25 26866 1 . GLN 26 26 26866 1 . VAL 27 27 26866 1 . SER 28 28 26866 1 . GLU 29 29 26866 1 . GLY 30 30 26866 1 . GLY 31 31 26866 1 . GLN 32 32 26866 1 . LEU 33 33 26866 1 . ARG 34 34 26866 1 . SER 35 35 26866 1 . ILE 36 36 26866 1 . ASN 37 37 26866 1 . GLY 38 38 26866 1 . GLU 39 39 26866 1 . LEU 40 40 26866 1 . TYR 41 41 26866 1 . ALA 42 42 26866 1 . PRO 43 43 26866 1 . LEU 44 44 26866 1 . GLN 45 45 26866 1 . HIS 46 46 26866 1 . VAL 47 47 26866 1 . SER 48 48 26866 1 . ALA 49 49 26866 1 . VAL 50 50 26866 1 . LEU 51 51 26866 1 . PRO 52 52 26866 1 . GLY 53 53 26866 1 . GLY 54 54 26866 1 . ALA 55 55 26866 1 . ALA 56 56 26866 1 . ASP 57 57 26866 1 . ARG 58 58 26866 1 . ALA 59 59 26866 1 . GLY 60 60 26866 1 . VAL 61 61 26866 1 . ARG 62 62 26866 1 . LYS 63 63 26866 1 . GLY 64 64 26866 1 . ASP 65 65 26866 1 . ARG 66 66 26866 1 . ILE 67 67 26866 1 . LEU 68 68 26866 1 . GLU 69 69 26866 1 . VAL 70 70 26866 1 . ASN 71 71 26866 1 . GLY 72 72 26866 1 . VAL 73 73 26866 1 . ASN 74 74 26866 1 . VAL 75 75 26866 1 . GLU 76 76 26866 1 . GLY 77 77 26866 1 . ALA 78 78 26866 1 . THR 79 79 26866 1 . HIS 80 80 26866 1 . LYS 81 81 26866 1 . GLN 82 82 26866 1 . VAL 83 83 26866 1 . VAL 84 84 26866 1 . ASP 85 85 26866 1 . LEU 86 86 26866 1 . ILE 87 87 26866 1 . ARG 88 88 26866 1 . ALA 89 89 26866 1 . GLY 90 90 26866 1 . GLU 91 91 26866 1 . LYS 92 92 26866 1 . GLU 93 93 26866 1 . LEU 94 94 26866 1 . ILE 95 95 26866 1 . LEU 96 96 26866 1 . THR 97 97 26866 1 . VAL 98 98 26866 1 . LEU 99 99 26866 1 . SER 100 100 26866 1 . VAL 101 101 26866 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 26866 _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 $PDZ_domain . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 26866 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 26866 _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 $PDZ_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGEX4T-2 . . . 26866 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26866 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM Hepes (pH 7) and 200 mM NaCl' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PDZ domain' '[U-100% 13C; U-100% 15N]' . . 1 $PDZ_domain . . 0.8 . . mM . . . . 26866 1 2 Hepes 'natural abundance' . . . . . . 20 . . mM . . . . 26866 1 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 26866 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 26866 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.2 . M 26866 1 pH 7 . pH 26866 1 pressure 1 . atm 26866 1 temperature 298 . K 26866 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26866 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26866 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 26866 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26866 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 26866 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 AMX . 900 . . . 26866 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 26866 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26866 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26866 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26866 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26866 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 26866 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 na indirect 0.251449530 . . . . . 26866 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 26866 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 26866 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 26866 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '3D HNCACB' . . . 26866 1 2 '3D CBCA(CO)NH' . . . 26866 1 3 '3D HNCO' . . . 26866 1 4 '3D HN(CO)CA' . . . 26866 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY C C 13 174.270 0.000 . 1 . . . . . 35 GLY C . 26866 1 2 . 1 . 1 2 2 SER H H 1 8.226 0.002 . 1 . . . . . 36 SER H . 26866 1 3 . 1 . 1 2 2 SER C C 13 174.533 0.000 . 1 . . . . . 36 SER C . 26866 1 4 . 1 . 1 2 2 SER CA C 13 58.389 0.030 . 1 . . . . . 36 SER CA . 26866 1 5 . 1 . 1 2 2 SER CB C 13 63.820 0.056 . 1 . . . . . 36 SER CB . 26866 1 6 . 1 . 1 2 2 SER N N 15 115.697 0.030 . 1 . . . . . 36 SER N . 26866 1 7 . 1 . 1 3 3 HIS H H 1 8.099 0.000 . 1 . . . . . 37 HIS H . 26866 1 8 . 1 . 1 3 3 HIS C C 13 175.880 0.000 . 1 . . . . . 37 HIS C . 26866 1 9 . 1 . 1 3 3 HIS N N 15 126.077 0.000 . 1 . . . . . 37 HIS N . 26866 1 10 . 1 . 1 4 4 GLY H H 1 8.367 0.003 . 1 . . . . . 38 GLY H . 26866 1 11 . 1 . 1 4 4 GLY C C 13 174.374 0.000 . 1 . . . . . 38 GLY C . 26866 1 12 . 1 . 1 4 4 GLY CA C 13 45.486 0.000 . 1 . . . . . 38 GLY CA . 26866 1 13 . 1 . 1 4 4 GLY N N 15 109.752 0.024 . 1 . . . . . 38 GLY N . 26866 1 14 . 1 . 1 5 5 GLY H H 1 8.311 0.004 . 1 . . . . . 39 GLY H . 26866 1 15 . 1 . 1 5 5 GLY C C 13 173.395 0.000 . 1 . . . . . 39 GLY C . 26866 1 16 . 1 . 1 5 5 GLY CA C 13 45.045 0.079 . 1 . . . . . 39 GLY CA . 26866 1 17 . 1 . 1 5 5 GLY N N 15 108.579 0.031 . 1 . . . . . 39 GLY N . 26866 1 18 . 1 . 1 6 6 SER H H 1 8.240 0.004 . 1 . . . . . 40 SER H . 26866 1 19 . 1 . 1 6 6 SER CA C 13 56.081 0.000 . 1 . . . . . 40 SER CA . 26866 1 20 . 1 . 1 6 6 SER CB C 13 63.751 0.000 . 1 . . . . . 40 SER CB . 26866 1 21 . 1 . 1 6 6 SER N N 15 115.952 0.098 . 1 . . . . . 40 SER N . 26866 1 22 . 1 . 1 7 7 PRO C C 13 175.951 0.000 . 1 . . . . . 41 PRO C . 26866 1 23 . 1 . 1 7 7 PRO CA C 13 62.975 0.000 . 1 . . . . . 41 PRO CA . 26866 1 24 . 1 . 1 7 7 PRO CB C 13 32.496 0.000 . 1 . . . . . 41 PRO CB . 26866 1 25 . 1 . 1 8 8 ARG H H 1 9.239 0.000 . 1 . . . . . 42 ARG H . 26866 1 26 . 1 . 1 8 8 ARG C C 13 173.465 0.000 . 1 . . . . . 42 ARG C . 26866 1 27 . 1 . 1 8 8 ARG CA C 13 54.484 0.007 . 1 . . . . . 42 ARG CA . 26866 1 28 . 1 . 1 8 8 ARG CB C 13 32.734 0.033 . 1 . . . . . 42 ARG CB . 26866 1 29 . 1 . 1 8 8 ARG N N 15 121.854 0.011 . 1 . . . . . 42 ARG N . 26866 1 30 . 1 . 1 9 9 VAL H H 1 8.470 0.002 . 1 . . . . . 43 VAL H . 26866 1 31 . 1 . 1 9 9 VAL C C 13 176.619 0.000 . 1 . . . . . 43 VAL C . 26866 1 32 . 1 . 1 9 9 VAL CA C 13 61.906 0.053 . 1 . . . . . 43 VAL CA . 26866 1 33 . 1 . 1 9 9 VAL CB C 13 32.489 0.003 . 1 . . . . . 43 VAL CB . 26866 1 34 . 1 . 1 9 9 VAL N N 15 123.651 0.013 . 1 . . . . . 43 VAL N . 26866 1 35 . 1 . 1 10 10 VAL H H 1 9.274 0.001 . 1 . . . . . 44 VAL H . 26866 1 36 . 1 . 1 10 10 VAL C C 13 173.074 0.000 . 1 . . . . . 44 VAL C . 26866 1 37 . 1 . 1 10 10 VAL CA C 13 60.235 0.011 . 1 . . . . . 44 VAL CA . 26866 1 38 . 1 . 1 10 10 VAL CB C 13 34.847 0.055 . 1 . . . . . 44 VAL CB . 26866 1 39 . 1 . 1 10 10 VAL N N 15 126.230 0.011 . 1 . . . . . 44 VAL N . 26866 1 40 . 1 . 1 11 11 ARG H H 1 8.463 0.008 . 1 . . . . . 45 ARG H . 26866 1 41 . 1 . 1 11 11 ARG C C 13 174.784 0.000 . 1 . . . . . 45 ARG C . 26866 1 42 . 1 . 1 11 11 ARG CA C 13 54.688 0.021 . 1 . . . . . 45 ARG CA . 26866 1 43 . 1 . 1 11 11 ARG CB C 13 31.748 0.005 . 1 . . . . . 45 ARG CB . 26866 1 44 . 1 . 1 11 11 ARG N N 15 125.643 0.115 . 1 . . . . . 45 ARG N . 26866 1 45 . 1 . 1 12 12 ILE H H 1 9.406 0.002 . 1 . . . . . 46 ILE H . 26866 1 46 . 1 . 1 12 12 ILE C C 13 174.879 0.000 . 1 . . . . . 46 ILE C . 26866 1 47 . 1 . 1 12 12 ILE CA C 13 60.738 0.010 . 1 . . . . . 46 ILE CA . 26866 1 48 . 1 . 1 12 12 ILE CB C 13 40.398 0.002 . 1 . . . . . 46 ILE CB . 26866 1 49 . 1 . 1 12 12 ILE N N 15 125.604 0.007 . 1 . . . . . 46 ILE N . 26866 1 50 . 1 . 1 13 13 VAL H H 1 8.535 0.002 . 1 . . . . . 47 VAL H . 26866 1 51 . 1 . 1 13 13 VAL C C 13 175.590 0.000 . 1 . . . . . 47 VAL C . 26866 1 52 . 1 . 1 13 13 VAL CA C 13 62.497 0.004 . 1 . . . . . 47 VAL CA . 26866 1 53 . 1 . 1 13 13 VAL CB C 13 32.345 0.060 . 1 . . . . . 47 VAL CB . 26866 1 54 . 1 . 1 13 13 VAL N N 15 128.382 0.007 . 1 . . . . . 47 VAL N . 26866 1 55 . 1 . 1 14 14 LYS H H 1 8.415 0.001 . 1 . . . . . 48 LYS H . 26866 1 56 . 1 . 1 14 14 LYS C C 13 176.099 0.000 . 1 . . . . . 48 LYS C . 26866 1 57 . 1 . 1 14 14 LYS CA C 13 58.440 0.005 . 1 . . . . . 48 LYS CA . 26866 1 58 . 1 . 1 14 14 LYS CB C 13 33.267 0.017 . 1 . . . . . 48 LYS CB . 26866 1 59 . 1 . 1 14 14 LYS N N 15 127.793 0.023 . 1 . . . . . 48 LYS N . 26866 1 60 . 1 . 1 15 15 SER H H 1 7.748 0.014 . 1 . . . . . 49 SER H . 26866 1 61 . 1 . 1 15 15 SER CA C 13 56.840 0.058 . 1 . . . . . 49 SER CA . 26866 1 62 . 1 . 1 15 15 SER CB C 13 65.772 0.025 . 1 . . . . . 49 SER CB . 26866 1 63 . 1 . 1 15 15 SER N N 15 121.525 0.053 . 1 . . . . . 49 SER N . 26866 1 64 . 1 . 1 16 16 GLU H H 1 9.212 0.002 . 1 . . . . . 50 GLU H . 26866 1 65 . 1 . 1 16 16 GLU C C 13 177.351 0.000 . 1 . . . . . 50 GLU C . 26866 1 66 . 1 . 1 16 16 GLU N N 15 122.830 0.010 . 1 . . . . . 50 GLU N . 26866 1 67 . 1 . 1 17 17 SER H H 1 8.043 0.004 . 1 . . . . . 51 SER H . 26866 1 68 . 1 . 1 17 17 SER C C 13 174.439 0.000 . 1 . . . . . 51 SER C . 26866 1 69 . 1 . 1 17 17 SER CA C 13 57.744 0.007 . 1 . . . . . 51 SER CA . 26866 1 70 . 1 . 1 17 17 SER CB C 13 63.285 0.007 . 1 . . . . . 51 SER CB . 26866 1 71 . 1 . 1 17 17 SER N N 15 111.573 0.028 . 1 . . . . . 51 SER N . 26866 1 72 . 1 . 1 18 18 GLY H H 1 7.676 0.000 . 1 . . . . . 52 GLY H . 26866 1 73 . 1 . 1 18 18 GLY CA C 13 44.731 0.000 . 1 . . . . . 52 GLY CA . 26866 1 74 . 1 . 1 18 18 GLY N N 15 109.732 0.009 . 1 . . . . . 52 GLY N . 26866 1 75 . 1 . 1 19 19 TYR C C 13 176.994 0.000 . 1 . . . . . 53 TYR C . 26866 1 76 . 1 . 1 19 19 TYR CA C 13 60.200 0.074 . 1 . . . . . 53 TYR CA . 26866 1 77 . 1 . 1 19 19 TYR CB C 13 40.242 0.014 . 1 . . . . . 53 TYR CB . 26866 1 78 . 1 . 1 20 20 GLY H H 1 8.682 0.005 . 1 . . . . . 54 GLY H . 26866 1 79 . 1 . 1 20 20 GLY C C 13 176.001 0.000 . 1 . . . . . 54 GLY C . 26866 1 80 . 1 . 1 20 20 GLY CA C 13 47.498 0.007 . 1 . . . . . 54 GLY CA . 26866 1 81 . 1 . 1 20 20 GLY N N 15 105.724 0.020 . 1 . . . . . 54 GLY N . 26866 1 82 . 1 . 1 21 21 PHE H H 1 7.580 0.004 . 1 . . . . . 55 PHE H . 26866 1 83 . 1 . 1 21 21 PHE C C 13 171.888 0.000 . 1 . . . . . 55 PHE C . 26866 1 84 . 1 . 1 21 21 PHE CA C 13 56.479 0.018 . 1 . . . . . 55 PHE CA . 26866 1 85 . 1 . 1 21 21 PHE CB C 13 40.269 0.004 . 1 . . . . . 55 PHE CB . 26866 1 86 . 1 . 1 21 21 PHE N N 15 115.894 0.011 . 1 . . . . . 55 PHE N . 26866 1 87 . 1 . 1 22 22 ASN H H 1 8.473 0.002 . 1 . . . . . 56 ASN H . 26866 1 88 . 1 . 1 22 22 ASN C C 13 174.030 0.000 . 1 . . . . . 56 ASN C . 26866 1 89 . 1 . 1 22 22 ASN CA C 13 53.183 0.000 . 1 . . . . . 56 ASN CA . 26866 1 90 . 1 . 1 22 22 ASN CB C 13 38.827 0.000 . 1 . . . . . 56 ASN CB . 26866 1 91 . 1 . 1 22 22 ASN N N 15 118.042 0.024 . 1 . . . . . 56 ASN N . 26866 1 92 . 1 . 1 23 23 VAL H H 1 8.620 0.002 . 1 . . . . . 57 VAL H . 26866 1 93 . 1 . 1 23 23 VAL C C 13 175.210 0.000 . 1 . . . . . 57 VAL C . 26866 1 94 . 1 . 1 23 23 VAL CA C 13 62.576 0.000 . 1 . . . . . 57 VAL CA . 26866 1 95 . 1 . 1 23 23 VAL CB C 13 32.575 0.000 . 1 . . . . . 57 VAL CB . 26866 1 96 . 1 . 1 23 23 VAL N N 15 118.263 0.075 . 1 . . . . . 57 VAL N . 26866 1 97 . 1 . 1 24 24 ARG H H 1 8.359 0.000 . 1 . . . . . 58 ARG H . 26866 1 98 . 1 . 1 24 24 ARG C C 13 173.510 0.000 . 1 . . . . . 58 ARG C . 26866 1 99 . 1 . 1 24 24 ARG CA C 13 55.777 0.000 . 1 . . . . . 58 ARG CA . 26866 1 100 . 1 . 1 24 24 ARG CB C 13 34.027 0.000 . 1 . . . . . 58 ARG CB . 26866 1 101 . 1 . 1 24 24 ARG N N 15 119.477 0.000 . 1 . . . . . 58 ARG N . 26866 1 102 . 1 . 1 25 25 GLY H H 1 8.324 0.002 . 1 . . . . . 59 GLY H . 26866 1 103 . 1 . 1 25 25 GLY C C 13 174.066 0.000 . 1 . . . . . 59 GLY C . 26866 1 104 . 1 . 1 25 25 GLY CA C 13 45.268 0.000 . 1 . . . . . 59 GLY CA . 26866 1 105 . 1 . 1 25 25 GLY N N 15 109.777 0.048 . 1 . . . . . 59 GLY N . 26866 1 106 . 1 . 1 26 26 GLN H H 1 8.236 0.005 . 1 . . . . . 60 GLN H . 26866 1 107 . 1 . 1 26 26 GLN C C 13 176.042 0.000 . 1 . . . . . 60 GLN C . 26866 1 108 . 1 . 1 26 26 GLN CA C 13 55.727 0.035 . 1 . . . . . 60 GLN CA . 26866 1 109 . 1 . 1 26 26 GLN CB C 13 29.707 0.017 . 1 . . . . . 60 GLN CB . 26866 1 110 . 1 . 1 26 26 GLN N N 15 119.466 0.006 . 1 . . . . . 60 GLN N . 26866 1 111 . 1 . 1 27 27 VAL H H 1 8.270 0.001 . 1 . . . . . 61 VAL H . 26866 1 112 . 1 . 1 27 27 VAL C C 13 176.147 0.000 . 1 . . . . . 61 VAL C . 26866 1 113 . 1 . 1 27 27 VAL CA C 13 62.270 0.002 . 1 . . . . . 61 VAL CA . 26866 1 114 . 1 . 1 27 27 VAL CB C 13 32.949 0.016 . 1 . . . . . 61 VAL CB . 26866 1 115 . 1 . 1 27 27 VAL N N 15 121.529 0.045 . 1 . . . . . 61 VAL N . 26866 1 116 . 1 . 1 28 28 SER H H 1 8.409 0.005 . 1 . . . . . 62 SER H . 26866 1 117 . 1 . 1 28 28 SER C C 13 174.412 0.000 . 1 . . . . . 62 SER C . 26866 1 118 . 1 . 1 28 28 SER CA C 13 58.194 0.013 . 1 . . . . . 62 SER CA . 26866 1 119 . 1 . 1 28 28 SER CB C 13 63.986 0.029 . 1 . . . . . 62 SER CB . 26866 1 120 . 1 . 1 28 28 SER N N 15 119.445 0.082 . 1 . . . . . 62 SER N . 26866 1 121 . 1 . 1 29 29 GLU H H 1 8.550 0.001 . 1 . . . . . 63 GLU H . 26866 1 122 . 1 . 1 29 29 GLU C C 13 177.024 0.000 . 1 . . . . . 63 GLU C . 26866 1 123 . 1 . 1 29 29 GLU CA C 13 56.975 0.000 . 1 . . . . . 63 GLU CA . 26866 1 124 . 1 . 1 29 29 GLU CB C 13 30.234 0.000 . 1 . . . . . 63 GLU CB . 26866 1 125 . 1 . 1 29 29 GLU N N 15 122.985 0.000 . 1 . . . . . 63 GLU N . 26866 1 126 . 1 . 1 30 30 GLY H H 1 8.514 0.001 . 1 . . . . . 64 GLY H . 26866 1 127 . 1 . 1 30 30 GLY C C 13 174.831 0.000 . 1 . . . . . 64 GLY C . 26866 1 128 . 1 . 1 30 30 GLY CA C 13 45.512 0.000 . 1 . . . . . 64 GLY CA . 26866 1 129 . 1 . 1 30 30 GLY N N 15 110.159 0.006 . 1 . . . . . 64 GLY N . 26866 1 130 . 1 . 1 31 31 GLY H H 1 8.281 0.001 . 1 . . . . . 65 GLY H . 26866 1 131 . 1 . 1 31 31 GLY C C 13 173.858 0.000 . 1 . . . . . 65 GLY C . 26866 1 132 . 1 . 1 31 31 GLY CA C 13 45.253 0.014 . 1 . . . . . 65 GLY CA . 26866 1 133 . 1 . 1 31 31 GLY N N 15 108.661 0.055 . 1 . . . . . 65 GLY N . 26866 1 134 . 1 . 1 32 32 GLN H H 1 8.196 0.001 . 1 . . . . . 66 GLN H . 26866 1 135 . 1 . 1 32 32 GLN C C 13 175.813 0.000 . 1 . . . . . 66 GLN C . 26866 1 136 . 1 . 1 32 32 GLN CA C 13 55.832 0.000 . 1 . . . . . 66 GLN CA . 26866 1 137 . 1 . 1 32 32 GLN CB C 13 29.764 0.064 . 1 . . . . . 66 GLN CB . 26866 1 138 . 1 . 1 32 32 GLN N N 15 120.499 0.052 . 1 . . . . . 66 GLN N . 26866 1 139 . 1 . 1 33 33 LEU H H 1 8.348 0.002 . 1 . . . . . 67 LEU H . 26866 1 140 . 1 . 1 33 33 LEU C C 13 176.683 0.000 . 1 . . . . . 67 LEU C . 26866 1 141 . 1 . 1 33 33 LEU CA C 13 54.995 0.011 . 1 . . . . . 67 LEU CA . 26866 1 142 . 1 . 1 33 33 LEU CB C 13 42.749 0.004 . 1 . . . . . 67 LEU CB . 26866 1 143 . 1 . 1 33 33 LEU N N 15 123.367 0.093 . 1 . . . . . 67 LEU N . 26866 1 144 . 1 . 1 34 34 ARG H H 1 8.355 0.001 . 1 . . . . . 68 ARG H . 26866 1 145 . 1 . 1 34 34 ARG C C 13 176.052 0.000 . 1 . . . . . 68 ARG C . 26866 1 146 . 1 . 1 34 34 ARG CA C 13 55.451 0.000 . 1 . . . . . 68 ARG CA . 26866 1 147 . 1 . 1 34 34 ARG CB C 13 31.952 0.000 . 1 . . . . . 68 ARG CB . 26866 1 148 . 1 . 1 34 34 ARG N N 15 121.420 0.056 . 1 . . . . . 68 ARG N . 26866 1 149 . 1 . 1 35 35 SER H H 1 8.495 0.003 . 1 . . . . . 69 SER H . 26866 1 150 . 1 . 1 35 35 SER C C 13 175.534 0.000 . 1 . . . . . 69 SER C . 26866 1 151 . 1 . 1 35 35 SER CA C 13 57.576 0.026 . 1 . . . . . 69 SER CA . 26866 1 152 . 1 . 1 35 35 SER CB C 13 64.252 0.006 . 1 . . . . . 69 SER CB . 26866 1 153 . 1 . 1 35 35 SER N N 15 117.435 0.012 . 1 . . . . . 69 SER N . 26866 1 154 . 1 . 1 36 36 ILE H H 1 8.503 0.002 . 1 . . . . . 70 ILE H . 26866 1 155 . 1 . 1 36 36 ILE C C 13 176.133 0.090 . 1 . . . . . 70 ILE C . 26866 1 156 . 1 . 1 36 36 ILE CA C 13 62.274 0.004 . 1 . . . . . 70 ILE CA . 26866 1 157 . 1 . 1 36 36 ILE CB C 13 38.656 0.068 . 1 . . . . . 70 ILE CB . 26866 1 158 . 1 . 1 36 36 ILE N N 15 122.552 0.029 . 1 . . . . . 70 ILE N . 26866 1 159 . 1 . 1 37 37 ASN H H 1 8.382 0.002 . 1 . . . . . 71 ASN H . 26866 1 160 . 1 . 1 37 37 ASN C C 13 175.623 0.000 . 1 . . . . . 71 ASN C . 26866 1 161 . 1 . 1 37 37 ASN CA C 13 53.411 0.000 . 1 . . . . . 71 ASN CA . 26866 1 162 . 1 . 1 37 37 ASN CB C 13 38.509 0.000 . 1 . . . . . 71 ASN CB . 26866 1 163 . 1 . 1 37 37 ASN N N 15 120.352 0.077 . 1 . . . . . 71 ASN N . 26866 1 164 . 1 . 1 38 38 GLY H H 1 8.305 0.001 . 1 . . . . . 72 GLY H . 26866 1 165 . 1 . 1 38 38 GLY C C 13 174.169 0.000 . 1 . . . . . 72 GLY C . 26866 1 166 . 1 . 1 38 38 GLY CA C 13 45.531 0.046 . 1 . . . . . 72 GLY CA . 26866 1 167 . 1 . 1 38 38 GLY N N 15 109.501 0.014 . 1 . . . . . 72 GLY N . 26866 1 168 . 1 . 1 39 39 GLU H H 1 8.010 0.004 . 1 . . . . . 73 GLU H . 26866 1 169 . 1 . 1 39 39 GLU C C 13 176.032 0.000 . 1 . . . . . 73 GLU C . 26866 1 170 . 1 . 1 39 39 GLU CA C 13 56.043 0.026 . 1 . . . . . 73 GLU CA . 26866 1 171 . 1 . 1 39 39 GLU CB C 13 30.511 0.009 . 1 . . . . . 73 GLU CB . 26866 1 172 . 1 . 1 39 39 GLU N N 15 120.483 0.034 . 1 . . . . . 73 GLU N . 26866 1 173 . 1 . 1 40 40 LEU H H 1 8.343 0.013 . 1 . . . . . 74 LEU H . 26866 1 174 . 1 . 1 40 40 LEU C C 13 177.069 0.000 . 1 . . . . . 74 LEU C . 26866 1 175 . 1 . 1 40 40 LEU CA C 13 55.167 0.045 . 1 . . . . . 74 LEU CA . 26866 1 176 . 1 . 1 40 40 LEU CB C 13 42.631 0.073 . 1 . . . . . 74 LEU CB . 26866 1 177 . 1 . 1 40 40 LEU N N 15 123.062 0.056 . 1 . . . . . 74 LEU N . 26866 1 178 . 1 . 1 41 41 TYR H H 1 8.241 0.013 . 1 . . . . . 75 TYR H . 26866 1 179 . 1 . 1 41 41 TYR C C 13 175.301 0.000 . 1 . . . . . 75 TYR C . 26866 1 180 . 1 . 1 41 41 TYR CA C 13 57.565 0.000 . 1 . . . . . 75 TYR CA . 26866 1 181 . 1 . 1 41 41 TYR CB C 13 39.752 0.000 . 1 . . . . . 75 TYR CB . 26866 1 182 . 1 . 1 41 41 TYR N N 15 121.537 0.129 . 1 . . . . . 75 TYR N . 26866 1 183 . 1 . 1 42 42 ALA H H 1 8.548 0.015 . 1 . . . . . 76 ALA H . 26866 1 184 . 1 . 1 42 42 ALA CA C 13 50.479 0.000 . 1 . . . . . 76 ALA CA . 26866 1 185 . 1 . 1 42 42 ALA CB C 13 18.261 0.000 . 1 . . . . . 76 ALA CB . 26866 1 186 . 1 . 1 42 42 ALA N N 15 126.796 0.067 . 1 . . . . . 76 ALA N . 26866 1 187 . 1 . 1 43 43 PRO C C 13 176.799 0.000 . 1 . . . . . 77 PRO C . 26866 1 188 . 1 . 1 43 43 PRO CA C 13 63.746 0.000 . 1 . . . . . 77 PRO CA . 26866 1 189 . 1 . 1 43 43 PRO CB C 13 32.092 0.000 . 1 . . . . . 77 PRO CB . 26866 1 190 . 1 . 1 44 44 LEU H H 1 8.184 0.001 . 1 . . . . . 78 LEU H . 26866 1 191 . 1 . 1 44 44 LEU C C 13 177.851 0.000 . 1 . . . . . 78 LEU C . 26866 1 192 . 1 . 1 44 44 LEU CA C 13 53.952 0.002 . 1 . . . . . 78 LEU CA . 26866 1 193 . 1 . 1 44 44 LEU CB C 13 43.931 0.037 . 1 . . . . . 78 LEU CB . 26866 1 194 . 1 . 1 44 44 LEU N N 15 122.035 0.020 . 1 . . . . . 78 LEU N . 26866 1 195 . 1 . 1 45 45 GLN H H 1 9.654 0.004 . 1 . . . . . 79 GLN H . 26866 1 196 . 1 . 1 45 45 GLN C C 13 175.429 0.000 . 1 . . . . . 79 GLN C . 26866 1 197 . 1 . 1 45 45 GLN CA C 13 54.633 0.069 . 1 . . . . . 79 GLN CA . 26866 1 198 . 1 . 1 45 45 GLN CB C 13 28.898 0.086 . 1 . . . . . 79 GLN CB . 26866 1 199 . 1 . 1 45 45 GLN N N 15 121.780 0.048 . 1 . . . . . 79 GLN N . 26866 1 200 . 1 . 1 46 46 HIS H H 1 8.995 0.003 . 1 . . . . . 80 HIS H . 26866 1 201 . 1 . 1 46 46 HIS C C 13 174.185 0.000 . 1 . . . . . 80 HIS C . 26866 1 202 . 1 . 1 46 46 HIS CA C 13 53.992 0.015 . 1 . . . . . 80 HIS CA . 26866 1 203 . 1 . 1 46 46 HIS CB C 13 33.716 0.019 . 1 . . . . . 80 HIS CB . 26866 1 204 . 1 . 1 46 46 HIS N N 15 117.870 0.015 . 1 . . . . . 80 HIS N . 26866 1 205 . 1 . 1 47 47 VAL H H 1 9.123 0.002 . 1 . . . . . 81 VAL H . 26866 1 206 . 1 . 1 47 47 VAL C C 13 176.561 0.000 . 1 . . . . . 81 VAL C . 26866 1 207 . 1 . 1 47 47 VAL CA C 13 62.987 0.002 . 1 . . . . . 81 VAL CA . 26866 1 208 . 1 . 1 47 47 VAL CB C 13 31.489 0.003 . 1 . . . . . 81 VAL CB . 26866 1 209 . 1 . 1 47 47 VAL N N 15 120.796 0.028 . 1 . . . . . 81 VAL N . 26866 1 210 . 1 . 1 48 48 SER H H 1 9.075 0.012 . 1 . . . . . 82 SER H . 26866 1 211 . 1 . 1 48 48 SER C C 13 174.518 0.000 . 1 . . . . . 82 SER C . 26866 1 212 . 1 . 1 48 48 SER CA C 13 58.757 0.012 . 1 . . . . . 82 SER CA . 26866 1 213 . 1 . 1 48 48 SER CB C 13 64.044 0.006 . 1 . . . . . 82 SER CB . 26866 1 214 . 1 . 1 48 48 SER N N 15 126.512 0.072 . 1 . . . . . 82 SER N . 26866 1 215 . 1 . 1 49 49 ALA H H 1 7.482 0.002 . 1 . . . . . 83 ALA H . 26866 1 216 . 1 . 1 49 49 ALA C C 13 175.278 0.000 . 1 . . . . . 83 ALA C . 26866 1 217 . 1 . 1 49 49 ALA CA C 13 52.512 0.002 . 1 . . . . . 83 ALA CA . 26866 1 218 . 1 . 1 49 49 ALA CB C 13 22.005 0.001 . 1 . . . . . 83 ALA CB . 26866 1 219 . 1 . 1 49 49 ALA N N 15 122.551 0.017 . 1 . . . . . 83 ALA N . 26866 1 220 . 1 . 1 50 50 VAL H H 1 8.613 0.002 . 1 . . . . . 84 VAL H . 26866 1 221 . 1 . 1 50 50 VAL C C 13 175.109 0.000 . 1 . . . . . 84 VAL C . 26866 1 222 . 1 . 1 50 50 VAL CA C 13 61.483 0.004 . 1 . . . . . 84 VAL CA . 26866 1 223 . 1 . 1 50 50 VAL CB C 13 34.994 0.010 . 1 . . . . . 84 VAL CB . 26866 1 224 . 1 . 1 50 50 VAL N N 15 119.725 0.002 . 1 . . . . . 84 VAL N . 26866 1 225 . 1 . 1 51 51 LEU H H 1 7.992 0.001 . 1 . . . . . 85 LEU H . 26866 1 226 . 1 . 1 51 51 LEU CA C 13 53.274 0.000 . 1 . . . . . 85 LEU CA . 26866 1 227 . 1 . 1 51 51 LEU CB C 13 42.988 0.000 . 1 . . . . . 85 LEU CB . 26866 1 228 . 1 . 1 51 51 LEU N N 15 130.486 0.006 . 1 . . . . . 85 LEU N . 26866 1 229 . 1 . 1 52 52 PRO C C 13 178.491 0.000 . 1 . . . . . 86 PRO C . 26866 1 230 . 1 . 1 52 52 PRO CA C 13 64.047 0.007 . 1 . . . . . 86 PRO CA . 26866 1 231 . 1 . 1 52 52 PRO CB C 13 31.454 0.007 . 1 . . . . . 86 PRO CB . 26866 1 232 . 1 . 1 53 53 GLY H H 1 10.574 0.002 . 1 . . . . . 87 GLY H . 26866 1 233 . 1 . 1 53 53 GLY C C 13 174.940 0.000 . 1 . . . . . 87 GLY C . 26866 1 234 . 1 . 1 53 53 GLY CA C 13 45.588 0.096 . 1 . . . . . 87 GLY CA . 26866 1 235 . 1 . 1 53 53 GLY N N 15 116.269 0.008 . 1 . . . . . 87 GLY N . 26866 1 236 . 1 . 1 54 54 GLY H H 1 8.050 0.001 . 1 . . . . . 88 GLY H . 26866 1 237 . 1 . 1 54 54 GLY C C 13 173.187 0.000 . 1 . . . . . 88 GLY C . 26866 1 238 . 1 . 1 54 54 GLY CA C 13 44.643 0.024 . 1 . . . . . 88 GLY CA . 26866 1 239 . 1 . 1 54 54 GLY N N 15 107.298 0.032 . 1 . . . . . 88 GLY N . 26866 1 240 . 1 . 1 55 55 ALA H H 1 8.934 0.000 . 1 . . . . . 89 ALA H . 26866 1 241 . 1 . 1 55 55 ALA C C 13 180.758 0.000 . 1 . . . . . 89 ALA C . 26866 1 242 . 1 . 1 55 55 ALA CA C 13 55.959 0.011 . 1 . . . . . 89 ALA CA . 26866 1 243 . 1 . 1 55 55 ALA CB C 13 19.002 0.009 . 1 . . . . . 89 ALA CB . 26866 1 244 . 1 . 1 55 55 ALA N N 15 120.241 0.007 . 1 . . . . . 89 ALA N . 26866 1 245 . 1 . 1 56 56 ALA H H 1 7.934 0.003 . 1 . . . . . 90 ALA H . 26866 1 246 . 1 . 1 56 56 ALA C C 13 178.404 0.000 . 1 . . . . . 90 ALA C . 26866 1 247 . 1 . 1 56 56 ALA CA C 13 55.282 0.011 . 1 . . . . . 90 ALA CA . 26866 1 248 . 1 . 1 56 56 ALA CB C 13 17.931 0.005 . 1 . . . . . 90 ALA CB . 26866 1 249 . 1 . 1 56 56 ALA N N 15 121.074 0.009 . 1 . . . . . 90 ALA N . 26866 1 250 . 1 . 1 57 57 ASP H H 1 8.974 0.007 . 1 . . . . . 91 ASP H . 26866 1 251 . 1 . 1 57 57 ASP C C 13 180.501 0.000 . 1 . . . . . 91 ASP C . 26866 1 252 . 1 . 1 57 57 ASP CA C 13 57.224 0.015 . 1 . . . . . 91 ASP CA . 26866 1 253 . 1 . 1 57 57 ASP CB C 13 42.280 0.017 . 1 . . . . . 91 ASP CB . 26866 1 254 . 1 . 1 57 57 ASP N N 15 121.064 0.029 . 1 . . . . . 91 ASP N . 26866 1 255 . 1 . 1 58 58 ARG H H 1 8.410 0.001 . 1 . . . . . 92 ARG H . 26866 1 256 . 1 . 1 58 58 ARG C C 13 177.941 0.000 . 1 . . . . . 92 ARG C . 26866 1 257 . 1 . 1 58 58 ARG CA C 13 59.235 0.010 . 1 . . . . . 92 ARG CA . 26866 1 258 . 1 . 1 58 58 ARG CB C 13 30.005 0.008 . 1 . . . . . 92 ARG CB . 26866 1 259 . 1 . 1 58 58 ARG N N 15 117.824 0.019 . 1 . . . . . 92 ARG N . 26866 1 260 . 1 . 1 59 59 ALA H H 1 7.639 0.002 . 1 . . . . . 93 ALA H . 26866 1 261 . 1 . 1 59 59 ALA C C 13 177.412 0.000 . 1 . . . . . 93 ALA C . 26866 1 262 . 1 . 1 59 59 ALA CA C 13 52.584 0.069 . 1 . . . . . 93 ALA CA . 26866 1 263 . 1 . 1 59 59 ALA CB C 13 20.523 0.013 . 1 . . . . . 93 ALA CB . 26866 1 264 . 1 . 1 59 59 ALA N N 15 119.296 0.014 . 1 . . . . . 93 ALA N . 26866 1 265 . 1 . 1 60 60 GLY H H 1 7.808 0.001 . 1 . . . . . 94 GLY H . 26866 1 266 . 1 . 1 60 60 GLY C C 13 175.388 0.000 . 1 . . . . . 94 GLY C . 26866 1 267 . 1 . 1 60 60 GLY CA C 13 45.442 0.002 . 1 . . . . . 94 GLY CA . 26866 1 268 . 1 . 1 60 60 GLY N N 15 104.819 0.009 . 1 . . . . . 94 GLY N . 26866 1 269 . 1 . 1 61 61 VAL H H 1 7.971 0.003 . 1 . . . . . 95 VAL H . 26866 1 270 . 1 . 1 61 61 VAL C C 13 173.913 0.000 . 1 . . . . . 95 VAL C . 26866 1 271 . 1 . 1 61 61 VAL CA C 13 63.783 0.010 . 1 . . . . . 95 VAL CA . 26866 1 272 . 1 . 1 61 61 VAL CB C 13 31.452 0.006 . 1 . . . . . 95 VAL CB . 26866 1 273 . 1 . 1 61 61 VAL N N 15 122.758 0.021 . 1 . . . . . 95 VAL N . 26866 1 274 . 1 . 1 62 62 ARG H H 1 8.671 0.003 . 1 . . . . . 96 ARG H . 26866 1 275 . 1 . 1 62 62 ARG C C 13 175.577 0.000 . 1 . . . . . 96 ARG C . 26866 1 276 . 1 . 1 62 62 ARG CA C 13 53.763 0.020 . 1 . . . . . 96 ARG CA . 26866 1 277 . 1 . 1 62 62 ARG CB C 13 33.003 0.016 . 1 . . . . . 96 ARG CB . 26866 1 278 . 1 . 1 62 62 ARG N N 15 127.015 0.019 . 1 . . . . . 96 ARG N . 26866 1 279 . 1 . 1 63 63 LYS H H 1 8.608 0.002 . 1 . . . . . 97 LYS H . 26866 1 280 . 1 . 1 63 63 LYS C C 13 177.310 0.000 . 1 . . . . . 97 LYS C . 26866 1 281 . 1 . 1 63 63 LYS CA C 13 58.743 0.014 . 1 . . . . . 97 LYS CA . 26866 1 282 . 1 . 1 63 63 LYS CB C 13 31.990 0.008 . 1 . . . . . 97 LYS CB . 26866 1 283 . 1 . 1 63 63 LYS N N 15 121.890 0.017 . 1 . . . . . 97 LYS N . 26866 1 284 . 1 . 1 64 64 GLY H H 1 9.364 0.002 . 1 . . . . . 98 GLY H . 26866 1 285 . 1 . 1 64 64 GLY C C 13 174.220 0.000 . 1 . . . . . 98 GLY C . 26866 1 286 . 1 . 1 64 64 GLY CA C 13 44.737 0.010 . 1 . . . . . 98 GLY CA . 26866 1 287 . 1 . 1 64 64 GLY N N 15 116.399 0.014 . 1 . . . . . 98 GLY N . 26866 1 288 . 1 . 1 65 65 ASP H H 1 8.075 0.017 . 1 . . . . . 99 ASP H . 26866 1 289 . 1 . 1 65 65 ASP C C 13 176.079 0.000 . 1 . . . . . 99 ASP C . 26866 1 290 . 1 . 1 65 65 ASP CA C 13 56.220 0.007 . 1 . . . . . 99 ASP CA . 26866 1 291 . 1 . 1 65 65 ASP CB C 13 40.709 0.019 . 1 . . . . . 99 ASP CB . 26866 1 292 . 1 . 1 65 65 ASP N N 15 122.432 0.019 . 1 . . . . . 99 ASP N . 26866 1 293 . 1 . 1 66 66 ARG H H 1 8.833 0.001 . 1 . . . . . 100 ARG H . 26866 1 294 . 1 . 1 66 66 ARG C C 13 176.312 0.000 . 1 . . . . . 100 ARG C . 26866 1 295 . 1 . 1 66 66 ARG CA C 13 55.145 0.040 . 1 . . . . . 100 ARG CA . 26866 1 296 . 1 . 1 66 66 ARG CB C 13 32.072 0.047 . 1 . . . . . 100 ARG CB . 26866 1 297 . 1 . 1 66 66 ARG N N 15 121.723 0.009 . 1 . . . . . 100 ARG N . 26866 1 298 . 1 . 1 67 67 ILE H H 1 8.400 0.005 . 1 . . . . . 101 ILE H . 26866 1 299 . 1 . 1 67 67 ILE C C 13 173.511 0.000 . 1 . . . . . 101 ILE C . 26866 1 300 . 1 . 1 67 67 ILE CA C 13 62.003 0.005 . 1 . . . . . 101 ILE CA . 26866 1 301 . 1 . 1 67 67 ILE CB C 13 38.496 0.016 . 1 . . . . . 101 ILE CB . 26866 1 302 . 1 . 1 67 67 ILE N N 15 121.764 0.094 . 1 . . . . . 101 ILE N . 26866 1 303 . 1 . 1 68 68 LEU H H 1 8.721 0.002 . 1 . . . . . 102 LEU H . 26866 1 304 . 1 . 1 68 68 LEU C C 13 177.512 0.000 . 1 . . . . . 102 LEU C . 26866 1 305 . 1 . 1 68 68 LEU CA C 13 56.054 0.079 . 1 . . . . . 102 LEU CA . 26866 1 306 . 1 . 1 68 68 LEU CB C 13 43.931 0.107 . 1 . . . . . 102 LEU CB . 26866 1 307 . 1 . 1 68 68 LEU N N 15 126.533 0.018 . 1 . . . . . 102 LEU N . 26866 1 308 . 1 . 1 69 69 GLU H H 1 7.589 0.003 . 1 . . . . . 103 GLU H . 26866 1 309 . 1 . 1 69 69 GLU C C 13 175.266 0.000 . 1 . . . . . 103 GLU C . 26866 1 310 . 1 . 1 69 69 GLU CA C 13 54.573 0.023 . 1 . . . . . 103 GLU CA . 26866 1 311 . 1 . 1 69 69 GLU CB C 13 35.295 0.024 . 1 . . . . . 103 GLU CB . 26866 1 312 . 1 . 1 69 69 GLU N N 15 114.195 0.029 . 1 . . . . . 103 GLU N . 26866 1 313 . 1 . 1 70 70 VAL H H 1 7.588 0.000 . 1 . . . . . 104 VAL H . 26866 1 314 . 1 . 1 70 70 VAL C C 13 175.430 0.000 . 1 . . . . . 104 VAL C . 26866 1 315 . 1 . 1 70 70 VAL CA C 13 61.277 0.002 . 1 . . . . . 104 VAL CA . 26866 1 316 . 1 . 1 70 70 VAL CB C 13 33.748 0.003 . 1 . . . . . 104 VAL CB . 26866 1 317 . 1 . 1 70 70 VAL N N 15 114.205 0.000 . 1 . . . . . 104 VAL N . 26866 1 318 . 1 . 1 71 71 ASN H H 1 9.860 0.002 . 1 . . . . . 105 ASN H . 26866 1 319 . 1 . 1 71 71 ASN C C 13 175.163 0.000 . 1 . . . . . 105 ASN C . 26866 1 320 . 1 . 1 71 71 ASN CA C 13 54.383 0.067 . 1 . . . . . 105 ASN CA . 26866 1 321 . 1 . 1 71 71 ASN CB C 13 37.199 0.007 . 1 . . . . . 105 ASN CB . 26866 1 322 . 1 . 1 71 71 ASN N N 15 126.353 0.019 . 1 . . . . . 105 ASN N . 26866 1 323 . 1 . 1 72 72 GLY H H 1 8.439 0.001 . 1 . . . . . 106 GLY H . 26866 1 324 . 1 . 1 72 72 GLY C C 13 173.651 0.000 . 1 . . . . . 106 GLY C . 26866 1 325 . 1 . 1 72 72 GLY CA C 13 45.309 0.007 . 1 . . . . . 106 GLY CA . 26866 1 326 . 1 . 1 72 72 GLY N N 15 102.264 0.023 . 1 . . . . . 106 GLY N . 26866 1 327 . 1 . 1 73 73 VAL H H 1 7.987 0.002 . 1 . . . . . 107 VAL H . 26866 1 328 . 1 . 1 73 73 VAL C C 13 175.524 0.000 . 1 . . . . . 107 VAL C . 26866 1 329 . 1 . 1 73 73 VAL CA C 13 61.763 0.003 . 1 . . . . . 107 VAL CA . 26866 1 330 . 1 . 1 73 73 VAL CB C 13 32.484 0.012 . 1 . . . . . 107 VAL CB . 26866 1 331 . 1 . 1 73 73 VAL N N 15 123.105 0.051 . 1 . . . . . 107 VAL N . 26866 1 332 . 1 . 1 74 74 ASN H H 1 8.836 0.001 . 1 . . . . . 108 ASN H . 26866 1 333 . 1 . 1 74 74 ASN C C 13 176.468 0.000 . 1 . . . . . 108 ASN C . 26866 1 334 . 1 . 1 74 74 ASN CA C 13 55.317 0.022 . 1 . . . . . 108 ASN CA . 26866 1 335 . 1 . 1 74 74 ASN CB C 13 39.254 0.000 . 1 . . . . . 108 ASN CB . 26866 1 336 . 1 . 1 74 74 ASN N N 15 127.019 0.020 . 1 . . . . . 108 ASN N . 26866 1 337 . 1 . 1 75 75 VAL H H 1 8.305 0.004 . 1 . . . . . 109 VAL H . 26866 1 338 . 1 . 1 75 75 VAL C C 13 176.887 0.000 . 1 . . . . . 109 VAL C . 26866 1 339 . 1 . 1 75 75 VAL CA C 13 60.013 0.000 . 1 . . . . . 109 VAL CA . 26866 1 340 . 1 . 1 75 75 VAL CB C 13 30.296 0.000 . 1 . . . . . 109 VAL CB . 26866 1 341 . 1 . 1 75 75 VAL N N 15 118.376 0.062 . 1 . . . . . 109 VAL N . 26866 1 342 . 1 . 1 76 76 GLU H H 1 8.625 0.001 . 1 . . . . . 110 GLU H . 26866 1 343 . 1 . 1 76 76 GLU C C 13 177.822 0.000 . 1 . . . . . 110 GLU C . 26866 1 344 . 1 . 1 76 76 GLU CA C 13 59.037 0.000 . 1 . . . . . 110 GLU CA . 26866 1 345 . 1 . 1 76 76 GLU CB C 13 29.250 0.000 . 1 . . . . . 110 GLU CB . 26866 1 346 . 1 . 1 76 76 GLU N N 15 125.820 0.004 . 1 . . . . . 110 GLU N . 26866 1 347 . 1 . 1 77 77 GLY H H 1 8.720 0.001 . 1 . . . . . 111 GLY H . 26866 1 348 . 1 . 1 77 77 GLY C C 13 173.622 0.000 . 1 . . . . . 111 GLY C . 26866 1 349 . 1 . 1 77 77 GLY CA C 13 45.703 0.000 . 1 . . . . . 111 GLY CA . 26866 1 350 . 1 . 1 77 77 GLY N N 15 113.744 0.018 . 1 . . . . . 111 GLY N . 26866 1 351 . 1 . 1 78 78 ALA H H 1 7.433 0.001 . 1 . . . . . 112 ALA H . 26866 1 352 . 1 . 1 78 78 ALA C C 13 177.921 0.000 . 1 . . . . . 112 ALA C . 26866 1 353 . 1 . 1 78 78 ALA CA C 13 51.568 0.030 . 1 . . . . . 112 ALA CA . 26866 1 354 . 1 . 1 78 78 ALA CB C 13 20.252 0.002 . 1 . . . . . 112 ALA CB . 26866 1 355 . 1 . 1 78 78 ALA N N 15 122.718 0.013 . 1 . . . . . 112 ALA N . 26866 1 356 . 1 . 1 79 79 THR H H 1 8.812 0.000 . 1 . . . . . 113 THR H . 26866 1 357 . 1 . 1 79 79 THR C C 13 174.770 0.000 . 1 . . . . . 113 THR C . 26866 1 358 . 1 . 1 79 79 THR CA C 13 60.781 0.007 . 1 . . . . . 113 THR CA . 26866 1 359 . 1 . 1 79 79 THR CB C 13 71.040 0.011 . 1 . . . . . 113 THR CB . 26866 1 360 . 1 . 1 79 79 THR N N 15 120.945 0.000 . 1 . . . . . 113 THR N . 26866 1 361 . 1 . 1 80 80 HIS H H 1 8.217 0.000 . 1 . . . . . 114 HIS H . 26866 1 362 . 1 . 1 80 80 HIS C C 13 176.344 0.000 . 1 . . . . . 114 HIS C . 26866 1 363 . 1 . 1 80 80 HIS CA C 13 61.100 0.035 . 1 . . . . . 114 HIS CA . 26866 1 364 . 1 . 1 80 80 HIS CB C 13 29.782 0.008 . 1 . . . . . 114 HIS CB . 26866 1 365 . 1 . 1 80 80 HIS N N 15 116.916 0.177 . 1 . . . . . 114 HIS N . 26866 1 366 . 1 . 1 81 81 LYS H H 1 8.216 0.002 . 1 . . . . . 115 LYS H . 26866 1 367 . 1 . 1 81 81 LYS C C 13 177.641 0.000 . 1 . . . . . 115 LYS C . 26866 1 368 . 1 . 1 81 81 LYS CA C 13 59.047 0.012 . 1 . . . . . 115 LYS CA . 26866 1 369 . 1 . 1 81 81 LYS CB C 13 32.746 0.013 . 1 . . . . . 115 LYS CB . 26866 1 370 . 1 . 1 81 81 LYS N N 15 116.685 0.035 . 1 . . . . . 115 LYS N . 26866 1 371 . 1 . 1 82 82 GLN H H 1 7.640 0.002 . 1 . . . . . 116 GLN H . 26866 1 372 . 1 . 1 82 82 GLN C C 13 179.413 0.000 . 1 . . . . . 116 GLN C . 26866 1 373 . 1 . 1 82 82 GLN CA C 13 58.729 0.044 . 1 . . . . . 116 GLN CA . 26866 1 374 . 1 . 1 82 82 GLN CB C 13 28.892 0.046 . 1 . . . . . 116 GLN CB . 26866 1 375 . 1 . 1 82 82 GLN N N 15 116.340 0.025 . 1 . . . . . 116 GLN N . 26866 1 376 . 1 . 1 83 83 VAL H H 1 7.774 0.002 . 1 . . . . . 117 VAL H . 26866 1 377 . 1 . 1 83 83 VAL C C 13 177.313 0.000 . 1 . . . . . 117 VAL C . 26866 1 378 . 1 . 1 83 83 VAL CA C 13 67.996 0.022 . 1 . . . . . 117 VAL CA . 26866 1 379 . 1 . 1 83 83 VAL CB C 13 31.397 0.084 . 1 . . . . . 117 VAL CB . 26866 1 380 . 1 . 1 83 83 VAL N N 15 118.485 0.012 . 1 . . . . . 117 VAL N . 26866 1 381 . 1 . 1 84 84 VAL H H 1 8.331 0.006 . 1 . . . . . 118 VAL H . 26866 1 382 . 1 . 1 84 84 VAL C C 13 178.850 0.000 . 1 . . . . . 118 VAL C . 26866 1 383 . 1 . 1 84 84 VAL CA C 13 67.047 0.018 . 1 . . . . . 118 VAL CA . 26866 1 384 . 1 . 1 84 84 VAL CB C 13 30.225 0.000 . 1 . . . . . 118 VAL CB . 26866 1 385 . 1 . 1 84 84 VAL N N 15 118.672 0.010 . 1 . . . . . 118 VAL N . 26866 1 386 . 1 . 1 85 85 ASP H H 1 8.623 0.002 . 1 . . . . . 119 ASP H . 26866 1 387 . 1 . 1 85 85 ASP C C 13 179.797 0.000 . 1 . . . . . 119 ASP C . 26866 1 388 . 1 . 1 85 85 ASP CA C 13 57.507 0.018 . 1 . . . . . 119 ASP CA . 26866 1 389 . 1 . 1 85 85 ASP CB C 13 39.520 0.008 . 1 . . . . . 119 ASP CB . 26866 1 390 . 1 . 1 85 85 ASP N N 15 121.009 0.017 . 1 . . . . . 119 ASP N . 26866 1 391 . 1 . 1 86 86 LEU H H 1 7.716 0.014 . 1 . . . . . 120 LEU H . 26866 1 392 . 1 . 1 86 86 LEU C C 13 179.783 0.000 . 1 . . . . . 120 LEU C . 26866 1 393 . 1 . 1 86 86 LEU CA C 13 58.153 0.009 . 1 . . . . . 120 LEU CA . 26866 1 394 . 1 . 1 86 86 LEU CB C 13 42.515 0.013 . 1 . . . . . 120 LEU CB . 26866 1 395 . 1 . 1 86 86 LEU N N 15 121.461 0.015 . 1 . . . . . 120 LEU N . 26866 1 396 . 1 . 1 87 87 ILE H H 1 8.030 0.003 . 1 . . . . . 121 ILE H . 26866 1 397 . 1 . 1 87 87 ILE C C 13 178.669 0.000 . 1 . . . . . 121 ILE C . 26866 1 398 . 1 . 1 87 87 ILE CA C 13 65.396 0.041 . 1 . . . . . 121 ILE CA . 26866 1 399 . 1 . 1 87 87 ILE CB C 13 38.316 0.014 . 1 . . . . . 121 ILE CB . 26866 1 400 . 1 . 1 87 87 ILE N N 15 120.419 0.091 . 1 . . . . . 121 ILE N . 26866 1 401 . 1 . 1 88 88 ARG H H 1 8.320 0.003 . 1 . . . . . 122 ARG H . 26866 1 402 . 1 . 1 88 88 ARG C C 13 177.244 0.000 . 1 . . . . . 122 ARG C . 26866 1 403 . 1 . 1 88 88 ARG CA C 13 58.479 0.017 . 1 . . . . . 122 ARG CA . 26866 1 404 . 1 . 1 88 88 ARG CB C 13 30.256 0.026 . 1 . . . . . 122 ARG CB . 26866 1 405 . 1 . 1 88 88 ARG N N 15 118.619 0.067 . 1 . . . . . 122 ARG N . 26866 1 406 . 1 . 1 89 89 ALA H H 1 7.414 0.001 . 1 . . . . . 123 ALA H . 26866 1 407 . 1 . 1 89 89 ALA C C 13 178.618 0.000 . 1 . . . . . 123 ALA C . 26866 1 408 . 1 . 1 89 89 ALA CA C 13 53.225 0.007 . 1 . . . . . 123 ALA CA . 26866 1 409 . 1 . 1 89 89 ALA CB C 13 18.949 0.005 . 1 . . . . . 123 ALA CB . 26866 1 410 . 1 . 1 89 89 ALA N N 15 119.819 0.011 . 1 . . . . . 123 ALA N . 26866 1 411 . 1 . 1 90 90 GLY H H 1 7.684 0.001 . 1 . . . . . 124 GLY H . 26866 1 412 . 1 . 1 90 90 GLY C C 13 174.563 0.000 . 1 . . . . . 124 GLY C . 26866 1 413 . 1 . 1 90 90 GLY CA C 13 45.984 0.002 . 1 . . . . . 124 GLY CA . 26866 1 414 . 1 . 1 90 90 GLY N N 15 106.044 0.008 . 1 . . . . . 124 GLY N . 26866 1 415 . 1 . 1 91 91 GLU H H 1 8.768 0.001 . 1 . . . . . 125 GLU H . 26866 1 416 . 1 . 1 91 91 GLU C C 13 176.951 0.000 . 1 . . . . . 125 GLU C . 26866 1 417 . 1 . 1 91 91 GLU CA C 13 57.271 0.021 . 1 . . . . . 125 GLU CA . 26866 1 418 . 1 . 1 91 91 GLU CB C 13 30.479 0.032 . 1 . . . . . 125 GLU CB . 26866 1 419 . 1 . 1 91 91 GLU N N 15 123.779 0.018 . 1 . . . . . 125 GLU N . 26866 1 420 . 1 . 1 92 92 LYS H H 1 8.566 0.003 . 1 . . . . . 126 LYS H . 26866 1 421 . 1 . 1 92 92 LYS C C 13 175.732 0.000 . 1 . . . . . 126 LYS C . 26866 1 422 . 1 . 1 92 92 LYS CA C 13 58.427 0.069 . 1 . . . . . 126 LYS CA . 26866 1 423 . 1 . 1 92 92 LYS CB C 13 33.921 0.059 . 1 . . . . . 126 LYS CB . 26866 1 424 . 1 . 1 92 92 LYS N N 15 118.312 0.000 . 1 . . . . . 126 LYS N . 26866 1 425 . 1 . 1 93 93 GLU H H 1 9.101 0.000 . 1 . . . . . 127 GLU H . 26866 1 426 . 1 . 1 93 93 GLU C C 13 173.706 0.000 . 1 . . . . . 127 GLU C . 26866 1 427 . 1 . 1 93 93 GLU CA C 13 55.068 0.028 . 1 . . . . . 127 GLU CA . 26866 1 428 . 1 . 1 93 93 GLU CB C 13 32.279 0.010 . 1 . . . . . 127 GLU CB . 26866 1 429 . 1 . 1 93 93 GLU N N 15 126.236 0.000 . 1 . . . . . 127 GLU N . 26866 1 430 . 1 . 1 94 94 LEU H H 1 9.105 0.002 . 1 . . . . . 128 LEU H . 26866 1 431 . 1 . 1 94 94 LEU C C 13 174.306 0.000 . 1 . . . . . 128 LEU C . 26866 1 432 . 1 . 1 94 94 LEU CA C 13 53.514 0.012 . 1 . . . . . 128 LEU CA . 26866 1 433 . 1 . 1 94 94 LEU CB C 13 45.368 0.068 . 1 . . . . . 128 LEU CB . 26866 1 434 . 1 . 1 94 94 LEU N N 15 126.248 0.008 . 1 . . . . . 128 LEU N . 26866 1 435 . 1 . 1 95 95 ILE H H 1 8.611 0.003 . 1 . . . . . 129 ILE H . 26866 1 436 . 1 . 1 95 95 ILE C C 13 176.134 0.000 . 1 . . . . . 129 ILE C . 26866 1 437 . 1 . 1 95 95 ILE CA C 13 59.751 0.003 . 1 . . . . . 129 ILE CA . 26866 1 438 . 1 . 1 95 95 ILE CB C 13 38.261 0.014 . 1 . . . . . 129 ILE CB . 26866 1 439 . 1 . 1 95 95 ILE N N 15 126.219 0.016 . 1 . . . . . 129 ILE N . 26866 1 440 . 1 . 1 96 96 LEU H H 1 9.117 0.002 . 1 . . . . . 130 LEU H . 26866 1 441 . 1 . 1 96 96 LEU C C 13 175.847 0.000 . 1 . . . . . 130 LEU C . 26866 1 442 . 1 . 1 96 96 LEU CA C 13 52.822 0.035 . 1 . . . . . 130 LEU CA . 26866 1 443 . 1 . 1 96 96 LEU CB C 13 46.520 0.062 . 1 . . . . . 130 LEU CB . 26866 1 444 . 1 . 1 96 96 LEU N N 15 128.702 0.022 . 1 . . . . . 130 LEU N . 26866 1 445 . 1 . 1 97 97 THR H H 1 8.300 0.008 . 1 . . . . . 131 THR H . 26866 1 446 . 1 . 1 97 97 THR C C 13 175.051 0.000 . 1 . . . . . 131 THR C . 26866 1 447 . 1 . 1 97 97 THR CA C 13 62.072 0.018 . 1 . . . . . 131 THR CA . 26866 1 448 . 1 . 1 97 97 THR CB C 13 67.992 0.007 . 1 . . . . . 131 THR CB . 26866 1 449 . 1 . 1 97 97 THR N N 15 119.869 0.107 . 1 . . . . . 131 THR N . 26866 1 450 . 1 . 1 98 98 VAL H H 1 9.299 0.001 . 1 . . . . . 132 VAL H . 26866 1 451 . 1 . 1 98 98 VAL C C 13 174.215 0.000 . 1 . . . . . 132 VAL C . 26866 1 452 . 1 . 1 98 98 VAL CA C 13 58.001 0.001 . 1 . . . . . 132 VAL CA . 26866 1 453 . 1 . 1 98 98 VAL CB C 13 36.498 0.010 . 1 . . . . . 132 VAL CB . 26866 1 454 . 1 . 1 98 98 VAL N N 15 120.016 0.009 . 1 . . . . . 132 VAL N . 26866 1 455 . 1 . 1 99 99 LEU H H 1 8.814 0.002 . 1 . . . . . 133 LEU H . 26866 1 456 . 1 . 1 99 99 LEU C C 13 176.375 0.000 . 1 . . . . . 133 LEU C . 26866 1 457 . 1 . 1 99 99 LEU CA C 13 53.486 0.016 . 1 . . . . . 133 LEU CA . 26866 1 458 . 1 . 1 99 99 LEU CB C 13 45.820 0.059 . 1 . . . . . 133 LEU CB . 26866 1 459 . 1 . 1 99 99 LEU N N 15 120.923 0.019 . 1 . . . . . 133 LEU N . 26866 1 460 . 1 . 1 100 100 SER H H 1 8.618 0.003 . 1 . . . . . 134 SER H . 26866 1 461 . 1 . 1 100 100 SER C C 13 173.510 0.000 . 1 . . . . . 134 SER C . 26866 1 462 . 1 . 1 100 100 SER CA C 13 58.286 0.019 . 1 . . . . . 134 SER CA . 26866 1 463 . 1 . 1 100 100 SER CB C 13 64.265 0.041 . 1 . . . . . 134 SER CB . 26866 1 464 . 1 . 1 100 100 SER N N 15 122.767 0.013 . 1 . . . . . 134 SER N . 26866 1 465 . 1 . 1 101 101 VAL H H 1 8.102 0.002 . 1 . . . . . 135 VAL H . 26866 1 466 . 1 . 1 101 101 VAL CA C 13 63.980 0.000 . 1 . . . . . 135 VAL CA . 26866 1 467 . 1 . 1 101 101 VAL CB C 13 32.787 0.000 . 1 . . . . . 135 VAL CB . 26866 1 468 . 1 . 1 101 101 VAL N N 15 126.088 0.012 . 1 . . . . . 135 VAL N . 26866 1 stop_ save_