data_27346 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27346 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for H2A in mono-nucleosome ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-20 _Entry.Accession_date 2017-12-20 _Entry.Last_release_date 2017-12-21 _Entry.Original_release_date 2017-12-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Shengqi Xiang . . . . 27346 2 Ulric 'le Paige' . B. . . 27346 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'van Ingen group Utrecht University' . 27346 2 . 'Baldus group Utrecht University' . 27346 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27346 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 27346 '15N chemical shifts' 89 27346 '1H chemical shifts' 89 27346 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 . . 2018-05-24 2017-12-20 update BMRB 'update entry citation' 27346 1 . . 2018-03-08 2017-12-20 original author 'original release' 27346 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 27346 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29465771 _Citation.Full_citation . _Citation.Title ; Site-Specific Studies of Nucleosome Interactions by Solid-State NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 57 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _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 4571 _Citation.Page_last 4575 _Citation.Year 2018 _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 Shengqi Xiang . . . . 27346 1 2 Ulric 'le Paige' . B. . . 27346 1 3 Velten Horn . . . . 27346 1 4 Klaartje Houben . . . . 27346 1 5 Marc Baldus . . . . 27346 1 6 Hugo 'van Ingen' . . . . 27346 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27346 _Assembly.ID 1 _Assembly.Name Nucleosome _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 ; H2B-Nucleosome H3-Nucleosome H4-Nucleosome 601DNA-Nucleosome ; _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 H2A 1 $H2A-Nucleosome A . yes native no no . . . 27346 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 2PYO . . X-ray 2.43 . 'The DNA used in the entry is different' 27346 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_H2A-Nucleosome _Entity.Sf_category entity _Entity.Sf_framecode H2A-Nucleosome _Entity.Entry_ID 27346 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name H2A-Nucleosome _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 ; SGRGKGGKVKGKAKSRSNRA GLQFPVGRIHRLLRKGNYAE RVGAGAPVYLAAVMEYLAAE VLELAGNAARDNKKTRIIPR HLQLAIRNDEELNKLLSGVT IAQGGVLPNIQAVLLPKKTE KKA ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . SER . 27346 1 2 . GLY . 27346 1 3 . ARG . 27346 1 4 . GLY . 27346 1 5 . LYS . 27346 1 6 . GLY . 27346 1 7 . GLY . 27346 1 8 . LYS . 27346 1 9 . VAL . 27346 1 10 . LYS . 27346 1 11 . GLY . 27346 1 12 . LYS . 27346 1 13 . ALA . 27346 1 14 . LYS . 27346 1 15 . SER . 27346 1 16 . ARG . 27346 1 17 . SER . 27346 1 18 . ASN . 27346 1 19 . ARG . 27346 1 20 . ALA . 27346 1 21 . GLY . 27346 1 22 . LEU . 27346 1 23 . GLN . 27346 1 24 . PHE . 27346 1 25 . PRO . 27346 1 26 . VAL . 27346 1 27 . GLY . 27346 1 28 . ARG . 27346 1 29 . ILE . 27346 1 30 . HIS . 27346 1 31 . ARG . 27346 1 32 . LEU . 27346 1 33 . LEU . 27346 1 34 . ARG . 27346 1 35 . LYS . 27346 1 36 . GLY . 27346 1 37 . ASN . 27346 1 38 . TYR . 27346 1 39 . ALA . 27346 1 40 . GLU . 27346 1 41 . ARG . 27346 1 42 . VAL . 27346 1 43 . GLY . 27346 1 44 . ALA . 27346 1 45 . GLY . 27346 1 46 . ALA . 27346 1 47 . PRO . 27346 1 48 . VAL . 27346 1 49 . TYR . 27346 1 50 . LEU . 27346 1 51 . ALA . 27346 1 52 . ALA . 27346 1 53 . VAL . 27346 1 54 . MET . 27346 1 55 . GLU . 27346 1 56 . TYR . 27346 1 57 . LEU . 27346 1 58 . ALA . 27346 1 59 . ALA . 27346 1 60 . GLU . 27346 1 61 . VAL . 27346 1 62 . LEU . 27346 1 63 . GLU . 27346 1 64 . LEU . 27346 1 65 . ALA . 27346 1 66 . GLY . 27346 1 67 . ASN . 27346 1 68 . ALA . 27346 1 69 . ALA . 27346 1 70 . ARG . 27346 1 71 . ASP . 27346 1 72 . ASN . 27346 1 73 . LYS . 27346 1 74 . LYS . 27346 1 75 . THR . 27346 1 76 . ARG . 27346 1 77 . ILE . 27346 1 78 . ILE . 27346 1 79 . PRO . 27346 1 80 . ARG . 27346 1 81 . HIS . 27346 1 82 . LEU . 27346 1 83 . GLN . 27346 1 84 . LEU . 27346 1 85 . ALA . 27346 1 86 . ILE . 27346 1 87 . ARG . 27346 1 88 . ASN . 27346 1 89 . ASP . 27346 1 90 . GLU . 27346 1 91 . GLU . 27346 1 92 . LEU . 27346 1 93 . ASN . 27346 1 94 . LYS . 27346 1 95 . LEU . 27346 1 96 . LEU . 27346 1 97 . SER . 27346 1 98 . GLY . 27346 1 99 . VAL . 27346 1 100 . THR . 27346 1 101 . ILE . 27346 1 102 . ALA . 27346 1 103 . GLN . 27346 1 104 . GLY . 27346 1 105 . GLY . 27346 1 106 . VAL . 27346 1 107 . LEU . 27346 1 108 . PRO . 27346 1 109 . ASN . 27346 1 110 . ILE . 27346 1 111 . GLN . 27346 1 112 . ALA . 27346 1 113 . VAL . 27346 1 114 . LEU . 27346 1 115 . LEU . 27346 1 116 . PRO . 27346 1 117 . LYS . 27346 1 118 . LYS . 27346 1 119 . THR . 27346 1 120 . GLU . 27346 1 121 . LYS . 27346 1 122 . LYS . 27346 1 123 . ALA . 27346 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 27346 1 . GLY 2 2 27346 1 . ARG 3 3 27346 1 . GLY 4 4 27346 1 . LYS 5 5 27346 1 . GLY 6 6 27346 1 . GLY 7 7 27346 1 . LYS 8 8 27346 1 . VAL 9 9 27346 1 . LYS 10 10 27346 1 . GLY 11 11 27346 1 . LYS 12 12 27346 1 . ALA 13 13 27346 1 . LYS 14 14 27346 1 . SER 15 15 27346 1 . ARG 16 16 27346 1 . SER 17 17 27346 1 . ASN 18 18 27346 1 . ARG 19 19 27346 1 . ALA 20 20 27346 1 . GLY 21 21 27346 1 . LEU 22 22 27346 1 . GLN 23 23 27346 1 . PHE 24 24 27346 1 . PRO 25 25 27346 1 . VAL 26 26 27346 1 . GLY 27 27 27346 1 . ARG 28 28 27346 1 . ILE 29 29 27346 1 . HIS 30 30 27346 1 . ARG 31 31 27346 1 . LEU 32 32 27346 1 . LEU 33 33 27346 1 . ARG 34 34 27346 1 . LYS 35 35 27346 1 . GLY 36 36 27346 1 . ASN 37 37 27346 1 . TYR 38 38 27346 1 . ALA 39 39 27346 1 . GLU 40 40 27346 1 . ARG 41 41 27346 1 . VAL 42 42 27346 1 . GLY 43 43 27346 1 . ALA 44 44 27346 1 . GLY 45 45 27346 1 . ALA 46 46 27346 1 . PRO 47 47 27346 1 . VAL 48 48 27346 1 . TYR 49 49 27346 1 . LEU 50 50 27346 1 . ALA 51 51 27346 1 . ALA 52 52 27346 1 . VAL 53 53 27346 1 . MET 54 54 27346 1 . GLU 55 55 27346 1 . TYR 56 56 27346 1 . LEU 57 57 27346 1 . ALA 58 58 27346 1 . ALA 59 59 27346 1 . GLU 60 60 27346 1 . VAL 61 61 27346 1 . LEU 62 62 27346 1 . GLU 63 63 27346 1 . LEU 64 64 27346 1 . ALA 65 65 27346 1 . GLY 66 66 27346 1 . ASN 67 67 27346 1 . ALA 68 68 27346 1 . ALA 69 69 27346 1 . ARG 70 70 27346 1 . ASP 71 71 27346 1 . ASN 72 72 27346 1 . LYS 73 73 27346 1 . LYS 74 74 27346 1 . THR 75 75 27346 1 . ARG 76 76 27346 1 . ILE 77 77 27346 1 . ILE 78 78 27346 1 . PRO 79 79 27346 1 . ARG 80 80 27346 1 . HIS 81 81 27346 1 . LEU 82 82 27346 1 . GLN 83 83 27346 1 . LEU 84 84 27346 1 . ALA 85 85 27346 1 . ILE 86 86 27346 1 . ARG 87 87 27346 1 . ASN 88 88 27346 1 . ASP 89 89 27346 1 . GLU 90 90 27346 1 . GLU 91 91 27346 1 . LEU 92 92 27346 1 . ASN 93 93 27346 1 . LYS 94 94 27346 1 . LEU 95 95 27346 1 . LEU 96 96 27346 1 . SER 97 97 27346 1 . GLY 98 98 27346 1 . VAL 99 99 27346 1 . THR 100 100 27346 1 . ILE 101 101 27346 1 . ALA 102 102 27346 1 . GLN 103 103 27346 1 . GLY 104 104 27346 1 . GLY 105 105 27346 1 . VAL 106 106 27346 1 . LEU 107 107 27346 1 . PRO 108 108 27346 1 . ASN 109 109 27346 1 . ILE 110 110 27346 1 . GLN 111 111 27346 1 . ALA 112 112 27346 1 . VAL 113 113 27346 1 . LEU 114 114 27346 1 . LEU 115 115 27346 1 . PRO 116 116 27346 1 . LYS 117 117 27346 1 . LYS 118 118 27346 1 . THR 119 119 27346 1 . GLU 120 120 27346 1 . LYS 121 121 27346 1 . LYS 122 122 27346 1 . ALA 123 123 27346 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 27346 _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 $H2A-Nucleosome . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 27346 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 27346 _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 $H2A-Nucleosome . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-21 . . . 27346 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27346 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 H2A-Nucleosome '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $H2A-Nucleosome . . 2 . . mg . . . . 27346 1 2 H2A-Nucleosome '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $H2A-Nucleosome . . 250 . . ug . . . . 27346 1 3 H2B-Nucleosome 'natural abundance' . . . . . . 250 . . ug . . . . 27346 1 4 H3-Nucleosome 'natural abundance' . . . . . . 250 . . ug . . . . 27346 1 5 H4-Nucleosome 'natural abundance' . . . . . . 250 . . ug . . . . 27346 1 6 601DNA-Nucleosome 'natural abundance' . . . . . . 1000 . . ug . . . . 27346 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 27346 _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' 30 . mM 27346 1 pH 6.5 . pH 27346 1 pressure 1 . atm 27346 1 temperature 303 . K 27346 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27346 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27346 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27346 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27346 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 8.9 _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' . . 27346 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27346 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27346 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27346 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27346 3 'data analysis' 27346 3 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 27346 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27346 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27346 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 27346 _Experiment_list.ID 1 _Experiment_list.Details 'The assignments were obtained by CaNH/Ca(CO)NH and CoNH/Co(ca)NH' 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 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27346 1 2 '3D CANH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27346 1 3 '3D CA(CO)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27346 1 4 '3D CONH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27346 1 5 '3D CO(CA)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27346 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 27346 _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 water protons . . . . ppm 0.00 . indirect 0.251449530 . . . . . 27346 1 H 1 water protons . . . . ppm 4.7 internal direct 1.000000000 . . . . . 27346 1 N 15 water protons . . . . ppm 0.00 . indirect 0.101329118 . . . . . 27346 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 27346 _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' . . . 27346 1 2 '3D CANH' . . . 27346 1 3 '3D CA(CO)NH' . . . 27346 1 4 '3D CONH' . . . 27346 1 5 '3D CO(CA)NH' . . . 27346 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.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 17 17 SER C C 13 175.714 0.8 . 1 . . . . . 17 S C . 27346 1 2 . 1 1 18 18 ASN H H 1 8.322 0.1 . 1 . . . . . 18 N H . 27346 1 3 . 1 1 18 18 ASN C C 13 175.435 0.8 . 1 . . . . . 18 N C . 27346 1 4 . 1 1 18 18 ASN CA C 13 52.316 0.8 . 1 . . . . . 18 N CA . 27346 1 5 . 1 1 18 18 ASN N N 15 122.942 0.7 . 1 . . . . . 18 N N . 27346 1 6 . 1 1 19 19 ARG H H 1 7.888 0.1 . 1 . . . . . 19 R H . 27346 1 7 . 1 1 19 19 ARG C C 13 176.600 0.8 . 1 . . . . . 19 R C . 27346 1 8 . 1 1 19 19 ARG CA C 13 55.816 0.8 . 1 . . . . . 19 R CA . 27346 1 9 . 1 1 19 19 ARG N N 15 121.604 0.7 . 1 . . . . . 19 R N . 27346 1 10 . 1 1 20 20 ALA H H 1 7.556 0.1 . 1 . . . . . 20 A H . 27346 1 11 . 1 1 20 20 ALA C C 13 175.525 0.8 . 1 . . . . . 20 A C . 27346 1 12 . 1 1 20 20 ALA CA C 13 51.168 0.8 . 1 . . . . . 20 A CA . 27346 1 13 . 1 1 20 20 ALA N N 15 116.084 0.7 . 1 . . . . . 20 A N . 27346 1 14 . 1 1 21 21 GLY H H 1 7.720 0.1 . 1 . . . . . 21 G H . 27346 1 15 . 1 1 21 21 GLY C C 13 174.412 0.8 . 1 . . . . . 21 G C . 27346 1 16 . 1 1 21 21 GLY CA C 13 45.609 0.8 . 1 . . . . . 21 G CA . 27346 1 17 . 1 1 21 21 GLY N N 15 106.207 0.7 . 1 . . . . . 21 G N . 27346 1 18 . 1 1 22 22 LEU H H 1 8.172 0.1 . 1 . . . . . 22 L H . 27346 1 19 . 1 1 22 22 LEU C C 13 176.767 0.8 . 1 . . . . . 22 L C . 27346 1 20 . 1 1 22 22 LEU CA C 13 53.395 0.8 . 1 . . . . . 22 L CA . 27346 1 21 . 1 1 22 22 LEU N N 15 118.271 0.7 . 1 . . . . . 22 L N . 27346 1 22 . 1 1 23 23 GLN H H 1 11.145 0.1 . 1 . . . . . 23 Q H . 27346 1 23 . 1 1 23 23 GLN C C 13 177.767 0.8 . 1 . . . . . 23 Q C . 27346 1 24 . 1 1 23 23 GLN CA C 13 55.197 0.8 . 1 . . . . . 23 Q CA . 27346 1 25 . 1 1 23 23 GLN N N 15 119.572 0.7 . 1 . . . . . 23 Q N . 27346 1 26 . 1 1 24 24 PHE H H 1 8.747 0.1 . 1 . . . . . 24 F H . 27346 1 27 . 1 1 24 24 PHE C C 13 174.700 0.8 . 1 . . . . . 24 F C . 27346 1 28 . 1 1 24 24 PHE CA C 13 57.217 0.8 . 1 . . . . . 24 F CA . 27346 1 29 . 1 1 24 24 PHE N N 15 121.196 0.7 . 1 . . . . . 24 F N . 27346 1 30 . 1 1 25 25 PRO C C 13 174.975 0.8 . 1 . . . . . 25 P C . 27346 1 31 . 1 1 25 25 PRO CA C 13 61.190 0.8 . 1 . . . . . 25 P CA . 27346 1 32 . 1 1 26 26 VAL H H 1 7.919 0.1 . 1 . . . . . 26 V H . 27346 1 33 . 1 1 26 26 VAL C C 13 177.300 0.8 . 1 . . . . . 26 V C . 27346 1 34 . 1 1 26 26 VAL CA C 13 66.716 0.8 . 1 . . . . . 26 V CA . 27346 1 35 . 1 1 26 26 VAL N N 15 127.822 0.7 . 1 . . . . . 26 V N . 27346 1 36 . 1 1 27 27 GLY H H 1 8.909 0.1 . 1 . . . . . 27 G H . 27346 1 37 . 1 1 27 27 GLY C C 13 177.108 0.8 . 1 . . . . . 27 G C . 27346 1 38 . 1 1 27 27 GLY CA C 13 47.439 0.8 . 1 . . . . . 27 G CA . 27346 1 39 . 1 1 27 27 GLY N N 15 107.577 0.7 . 1 . . . . . 27 G N . 27346 1 40 . 1 1 28 28 ARG H H 1 8.308 0.1 . 1 . . . . . 28 R H . 27346 1 41 . 1 1 28 28 ARG C C 13 177.401 0.8 . 1 . . . . . 28 R C . 27346 1 42 . 1 1 28 28 ARG CA C 13 59.116 0.8 . 1 . . . . . 28 R CA . 27346 1 43 . 1 1 28 28 ARG N N 15 124.451 0.7 . 1 . . . . . 28 R N . 27346 1 44 . 1 1 29 29 ILE H H 1 7.938 0.1 . 1 . . . . . 29 I H . 27346 1 45 . 1 1 29 29 ILE C C 13 177.414 0.8 . 1 . . . . . 29 I C . 27346 1 46 . 1 1 29 29 ILE CA C 13 65.413 0.8 . 1 . . . . . 29 I CA . 27346 1 47 . 1 1 29 29 ILE N N 15 118.946 0.7 . 1 . . . . . 29 I N . 27346 1 48 . 1 1 30 30 HIS H H 1 8.856 0.1 . 1 . . . . . 30 H H . 27346 1 49 . 1 1 30 30 HIS C C 13 177.290 0.8 . 1 . . . . . 30 H C . 27346 1 50 . 1 1 30 30 HIS CA C 13 58.898 0.8 . 1 . . . . . 30 H CA . 27346 1 51 . 1 1 30 30 HIS N N 15 121.013 0.7 . 1 . . . . . 30 H N . 27346 1 52 . 1 1 31 31 ARG H H 1 7.888 0.1 . 1 . . . . . 31 R H . 27346 1 53 . 1 1 31 31 ARG C C 13 179.916 0.8 . 1 . . . . . 31 R C . 27346 1 54 . 1 1 31 31 ARG CA C 13 58.294 0.8 . 1 . . . . . 31 R CA . 27346 1 55 . 1 1 31 31 ARG N N 15 118.805 0.7 . 1 . . . . . 31 R N . 27346 1 56 . 1 1 32 32 LEU H H 1 8.230 0.1 . 1 . . . . . 32 L H . 27346 1 57 . 1 1 32 32 LEU C C 13 181.799 0.8 . 1 . . . . . 32 L C . 27346 1 58 . 1 1 32 32 LEU CA C 13 57.150 0.8 . 1 . . . . . 32 L CA . 27346 1 59 . 1 1 32 32 LEU N N 15 121.274 0.7 . 1 . . . . . 32 L N . 27346 1 60 . 1 1 33 33 LEU H H 1 8.654 0.1 . 1 . . . . . 33 L H . 27346 1 61 . 1 1 33 33 LEU C C 13 179.275 0.8 . 1 . . . . . 33 L C . 27346 1 62 . 1 1 33 33 LEU CA C 13 57.390 0.8 . 1 . . . . . 33 L CA . 27346 1 63 . 1 1 33 33 LEU N N 15 120.146 0.7 . 1 . . . . . 33 L N . 27346 1 64 . 1 1 34 34 ARG H H 1 8.301 0.1 . 1 . . . . . 34 R H . 27346 1 65 . 1 1 34 34 ARG C C 13 179.848 0.8 . 1 . . . . . 34 R C . 27346 1 66 . 1 1 34 34 ARG CA C 13 59.252 0.8 . 1 . . . . . 34 R CA . 27346 1 67 . 1 1 34 34 ARG N N 15 119.286 0.7 . 1 . . . . . 34 R N . 27346 1 68 . 1 1 35 35 LYS H H 1 8.767 0.1 . 1 . . . . . 35 K H . 27346 1 69 . 1 1 35 35 LYS C C 13 177.810 0.8 . 1 . . . . . 35 K C . 27346 1 70 . 1 1 35 35 LYS CA C 13 56.259 0.8 . 1 . . . . . 35 K CA . 27346 1 71 . 1 1 35 35 LYS N N 15 117.632 0.7 . 1 . . . . . 35 K N . 27346 1 72 . 1 1 36 36 GLY H H 1 7.461 0.1 . 1 . . . . . 36 G H . 27346 1 73 . 1 1 36 36 GLY C C 13 173.054 0.8 . 1 . . . . . 36 G C . 27346 1 74 . 1 1 36 36 GLY CA C 13 44.806 0.8 . 1 . . . . . 36 G CA . 27346 1 75 . 1 1 36 36 GLY N N 15 104.283 0.7 . 1 . . . . . 36 G N . 27346 1 76 . 1 1 37 37 ASN H H 1 8.002 0.1 . 1 . . . . . 37 N H . 27346 1 77 . 1 1 37 37 ASN C C 13 177.966 0.8 . 1 . . . . . 37 N C . 27346 1 78 . 1 1 37 37 ASN CA C 13 53.256 0.8 . 1 . . . . . 37 N CA . 27346 1 79 . 1 1 37 37 ASN N N 15 116.193 0.7 . 1 . . . . . 37 N N . 27346 1 80 . 1 1 38 38 TYR H H 1 7.219 0.1 . 1 . . . . . 38 Y H . 27346 1 81 . 1 1 38 38 TYR C C 13 176.291 0.8 . 1 . . . . . 38 Y C . 27346 1 82 . 1 1 38 38 TYR CA C 13 60.748 0.8 . 1 . . . . . 38 Y CA . 27346 1 83 . 1 1 38 38 TYR N N 15 119.193 0.7 . 1 . . . . . 38 Y N . 27346 1 84 . 1 1 39 39 ALA H H 1 8.149 0.1 . 1 . . . . . 39 A H . 27346 1 85 . 1 1 39 39 ALA C C 13 175.692 0.8 . 1 . . . . . 39 A C . 27346 1 86 . 1 1 39 39 ALA CA C 13 50.971 0.8 . 1 . . . . . 39 A CA . 27346 1 87 . 1 1 39 39 ALA N N 15 119.150 0.7 . 1 . . . . . 39 A N . 27346 1 88 . 1 1 40 40 GLU H H 1 8.538 0.1 . 1 . . . . . 40 E H . 27346 1 89 . 1 1 40 40 GLU C C 13 176.971 0.8 . 1 . . . . . 40 E C . 27346 1 90 . 1 1 40 40 GLU CA C 13 58.897 0.8 . 1 . . . . . 40 E CA . 27346 1 91 . 1 1 40 40 GLU N N 15 120.046 0.7 . 1 . . . . . 40 E N . 27346 1 92 . 1 1 41 41 ARG H H 1 8.080 0.1 . 1 . . . . . 41 R H . 27346 1 93 . 1 1 41 41 ARG C C 13 174.687 0.8 . 1 . . . . . 41 R C . 27346 1 94 . 1 1 41 41 ARG CA C 13 53.385 0.8 . 1 . . . . . 41 R CA . 27346 1 95 . 1 1 41 41 ARG N N 15 113.954 0.7 . 1 . . . . . 41 R N . 27346 1 96 . 1 1 42 42 VAL H H 1 9.619 0.1 . 1 . . . . . 42 V H . 27346 1 97 . 1 1 42 42 VAL C C 13 175.597 0.8 . 1 . . . . . 42 V C . 27346 1 98 . 1 1 42 42 VAL CA C 13 60.890 0.8 . 1 . . . . . 42 V CA . 27346 1 99 . 1 1 42 42 VAL N N 15 122.725 0.7 . 1 . . . . . 42 V N . 27346 1 100 . 1 1 43 43 GLY H H 1 9.053 0.1 . 1 . . . . . 43 G H . 27346 1 101 . 1 1 43 43 GLY C C 13 174.901 0.8 . 1 . . . . . 43 G C . 27346 1 102 . 1 1 43 43 GLY CA C 13 44.891 0.8 . 1 . . . . . 43 G CA . 27346 1 103 . 1 1 43 43 GLY N N 15 114.103 0.7 . 1 . . . . . 43 G N . 27346 1 104 . 1 1 44 44 ALA H H 1 9.035 0.1 . 1 . . . . . 44 A H . 27346 1 105 . 1 1 44 44 ALA C C 13 179.741 0.8 . 1 . . . . . 44 A C . 27346 1 106 . 1 1 44 44 ALA CA C 13 54.996 0.8 . 1 . . . . . 44 A CA . 27346 1 107 . 1 1 44 44 ALA N N 15 123.203 0.7 . 1 . . . . . 44 A N . 27346 1 108 . 1 1 45 45 GLY H H 1 8.467 0.1 . 1 . . . . . 45 G H . 27346 1 109 . 1 1 45 45 GLY C C 13 175.535 0.8 . 1 . . . . . 45 G C . 27346 1 110 . 1 1 45 45 GLY CA C 13 45.070 0.8 . 1 . . . . . 45 G CA . 27346 1 111 . 1 1 45 45 GLY N N 15 100.925 0.7 . 1 . . . . . 45 G N . 27346 1 112 . 1 1 46 46 ALA H H 1 7.429 0.1 . 1 . . . . . 46 A H . 27346 1 113 . 1 1 46 46 ALA C C 13 176.800 0.8 . 1 . . . . . 46 A C . 27346 1 114 . 1 1 46 46 ALA CA C 13 55.892 0.8 . 1 . . . . . 46 A CA . 27346 1 115 . 1 1 46 46 ALA N N 15 122.717 0.7 . 1 . . . . . 46 A N . 27346 1 116 . 1 1 47 47 PRO C C 13 176.954 0.8 . 1 . . . . . 47 P C . 27346 1 117 . 1 1 47 47 PRO CA C 13 64.750 0.8 . 1 . . . . . 47 P CA . 27346 1 118 . 1 1 48 48 VAL H H 1 5.959 0.1 . 1 . . . . . 48 V H . 27346 1 119 . 1 1 48 48 VAL C C 13 175.327 0.8 . 1 . . . . . 48 V C . 27346 1 120 . 1 1 48 48 VAL CA C 13 65.594 0.8 . 1 . . . . . 48 V CA . 27346 1 121 . 1 1 48 48 VAL N N 15 117.809 0.7 . 1 . . . . . 48 V N . 27346 1 122 . 1 1 49 49 TYR H H 1 7.705 0.1 . 1 . . . . . 49 Y H . 27346 1 123 . 1 1 49 49 TYR C C 13 179.072 0.8 . 1 . . . . . 49 Y C . 27346 1 124 . 1 1 49 49 TYR CA C 13 59.979 0.8 . 1 . . . . . 49 Y CA . 27346 1 125 . 1 1 49 49 TYR N N 15 119.458 0.7 . 1 . . . . . 49 Y N . 27346 1 126 . 1 1 50 50 LEU H H 1 7.963 0.1 . 1 . . . . . 50 L H . 27346 1 127 . 1 1 50 50 LEU C C 13 177.661 0.8 . 1 . . . . . 50 L C . 27346 1 128 . 1 1 50 50 LEU CA C 13 57.120 0.8 . 1 . . . . . 50 L CA . 27346 1 129 . 1 1 50 50 LEU N N 15 117.002 0.7 . 1 . . . . . 50 L N . 27346 1 130 . 1 1 51 51 ALA H H 1 8.155 0.1 . 1 . . . . . 51 A H . 27346 1 131 . 1 1 51 51 ALA C C 13 178.854 0.8 . 1 . . . . . 51 A C . 27346 1 132 . 1 1 51 51 ALA CA C 13 55.020 0.8 . 1 . . . . . 51 A CA . 27346 1 133 . 1 1 51 51 ALA N N 15 119.589 0.7 . 1 . . . . . 51 A N . 27346 1 134 . 1 1 52 52 ALA H H 1 7.635 0.1 . 1 . . . . . 52 A H . 27346 1 135 . 1 1 52 52 ALA C C 13 180.416 0.8 . 1 . . . . . 52 A C . 27346 1 136 . 1 1 52 52 ALA CA C 13 54.234 0.8 . 1 . . . . . 52 A CA . 27346 1 137 . 1 1 52 52 ALA N N 15 117.705 0.7 . 1 . . . . . 52 A N . 27346 1 138 . 1 1 53 53 VAL H H 1 7.820 0.1 . 1 . . . . . 53 V H . 27346 1 139 . 1 1 53 53 VAL C C 13 177.238 0.8 . 1 . . . . . 53 V C . 27346 1 140 . 1 1 53 53 VAL CA C 13 66.627 0.8 . 1 . . . . . 53 V CA . 27346 1 141 . 1 1 53 53 VAL N N 15 118.701 0.7 . 1 . . . . . 53 V N . 27346 1 142 . 1 1 54 54 MET H H 1 8.288 0.1 . 1 . . . . . 54 M H . 27346 1 143 . 1 1 54 54 MET C C 13 176.349 0.8 . 1 . . . . . 54 M C . 27346 1 144 . 1 1 54 54 MET CA C 13 59.268 0.8 . 1 . . . . . 54 M CA . 27346 1 145 . 1 1 54 54 MET N N 15 118.759 0.7 . 1 . . . . . 54 M N . 27346 1 146 . 1 1 55 55 GLU H H 1 7.865 0.1 . 1 . . . . . 55 E H . 27346 1 147 . 1 1 55 55 GLU C C 13 176.960 0.8 . 1 . . . . . 55 E C . 27346 1 148 . 1 1 55 55 GLU CA C 13 59.199 0.8 . 1 . . . . . 55 E CA . 27346 1 149 . 1 1 55 55 GLU N N 15 118.861 0.7 . 1 . . . . . 55 E N . 27346 1 150 . 1 1 56 56 TYR H H 1 7.700 0.1 . 1 . . . . . 56 Y H . 27346 1 151 . 1 1 56 56 TYR C C 13 176.950 0.8 . 1 . . . . . 56 Y C . 27346 1 152 . 1 1 56 56 TYR CA C 13 60.119 0.8 . 1 . . . . . 56 Y CA . 27346 1 153 . 1 1 56 56 TYR N N 15 118.310 0.7 . 1 . . . . . 56 Y N . 27346 1 154 . 1 1 57 57 LEU H H 1 7.994 0.1 . 1 . . . . . 57 L H . 27346 1 155 . 1 1 57 57 LEU C C 13 179.245 0.8 . 1 . . . . . 57 L C . 27346 1 156 . 1 1 57 57 LEU CA C 13 57.186 0.8 . 1 . . . . . 57 L CA . 27346 1 157 . 1 1 57 57 LEU N N 15 117.099 0.7 . 1 . . . . . 57 L N . 27346 1 158 . 1 1 58 58 ALA H H 1 8.102 0.1 . 1 . . . . . 58 A H . 27346 1 159 . 1 1 58 58 ALA C C 13 178.383 0.8 . 1 . . . . . 58 A C . 27346 1 160 . 1 1 58 58 ALA CA C 13 55.260 0.8 . 1 . . . . . 58 A CA . 27346 1 161 . 1 1 58 58 ALA N N 15 119.118 0.7 . 1 . . . . . 58 A N . 27346 1 162 . 1 1 59 59 ALA H H 1 8.590 0.1 . 1 . . . . . 59 A H . 27346 1 163 . 1 1 59 59 ALA C C 13 179.265 0.8 . 1 . . . . . 59 A C . 27346 1 164 . 1 1 59 59 ALA CA C 13 55.338 0.8 . 1 . . . . . 59 A CA . 27346 1 165 . 1 1 59 59 ALA N N 15 120.009 0.7 . 1 . . . . . 59 A N . 27346 1 166 . 1 1 60 60 GLU H H 1 8.133 0.1 . 1 . . . . . 60 E H . 27346 1 167 . 1 1 60 60 GLU C C 13 178.658 0.8 . 1 . . . . . 60 E C . 27346 1 168 . 1 1 60 60 GLU CA C 13 58.777 0.8 . 1 . . . . . 60 E CA . 27346 1 169 . 1 1 60 60 GLU N N 15 119.450 0.7 . 1 . . . . . 60 E N . 27346 1 170 . 1 1 61 61 VAL H H 1 7.605 0.1 . 1 . . . . . 61 V H . 27346 1 171 . 1 1 61 61 VAL C C 13 178.079 0.8 . 1 . . . . . 61 V C . 27346 1 172 . 1 1 61 61 VAL CA C 13 66.759 0.8 . 1 . . . . . 61 V CA . 27346 1 173 . 1 1 61 61 VAL N N 15 116.366 0.7 . 1 . . . . . 61 V N . 27346 1 174 . 1 1 62 62 LEU H H 1 8.592 0.1 . 1 . . . . . 62 L H . 27346 1 175 . 1 1 62 62 LEU C C 13 179.907 0.8 . 1 . . . . . 62 L C . 27346 1 176 . 1 1 62 62 LEU CA C 13 57.590 0.8 . 1 . . . . . 62 L CA . 27346 1 177 . 1 1 62 62 LEU N N 15 117.876 0.7 . 1 . . . . . 62 L N . 27346 1 178 . 1 1 63 63 GLU H H 1 8.999 0.1 . 1 . . . . . 63 E H . 27346 1 179 . 1 1 63 63 GLU C C 13 180.256 0.8 . 1 . . . . . 63 E C . 27346 1 180 . 1 1 63 63 GLU CA C 13 58.956 0.8 . 1 . . . . . 63 E CA . 27346 1 181 . 1 1 63 63 GLU N N 15 122.097 0.7 . 1 . . . . . 63 E N . 27346 1 182 . 1 1 64 64 LEU H H 1 7.583 0.1 . 1 . . . . . 64 L H . 27346 1 183 . 1 1 64 64 LEU C C 13 180.762 0.8 . 1 . . . . . 64 L C . 27346 1 184 . 1 1 64 64 LEU CA C 13 57.317 0.8 . 1 . . . . . 64 L CA . 27346 1 185 . 1 1 64 64 LEU N N 15 119.036 0.7 . 1 . . . . . 64 L N . 27346 1 186 . 1 1 65 65 ALA H H 1 9.495 0.1 . 1 . . . . . 65 A H . 27346 1 187 . 1 1 65 65 ALA C C 13 179.728 0.8 . 1 . . . . . 65 A C . 27346 1 188 . 1 1 65 65 ALA CA C 13 54.359 0.8 . 1 . . . . . 65 A CA . 27346 1 189 . 1 1 65 65 ALA N N 15 124.497 0.7 . 1 . . . . . 65 A N . 27346 1 190 . 1 1 66 66 GLY H H 1 8.759 0.1 . 1 . . . . . 66 G H . 27346 1 191 . 1 1 66 66 GLY C C 13 176.203 0.8 . 1 . . . . . 66 G C . 27346 1 192 . 1 1 66 66 GLY CA C 13 45.483 0.8 . 1 . . . . . 66 G CA . 27346 1 193 . 1 1 66 66 GLY N N 15 105.591 0.7 . 1 . . . . . 66 G N . 27346 1 194 . 1 1 67 67 ASN H H 1 8.123 0.1 . 1 . . . . . 67 N H . 27346 1 195 . 1 1 67 67 ASN C C 13 176.814 0.8 . 1 . . . . . 67 N C . 27346 1 196 . 1 1 67 67 ASN CA C 13 55.324 0.8 . 1 . . . . . 67 N CA . 27346 1 197 . 1 1 67 67 ASN N N 15 118.310 0.7 . 1 . . . . . 67 N N . 27346 1 198 . 1 1 68 68 ALA H H 1 7.429 0.1 . 1 . . . . . 68 A H . 27346 1 199 . 1 1 68 68 ALA C C 13 180.036 0.8 . 1 . . . . . 68 A C . 27346 1 200 . 1 1 68 68 ALA CA C 13 54.803 0.8 . 1 . . . . . 68 A CA . 27346 1 201 . 1 1 68 68 ALA N N 15 122.717 0.7 . 1 . . . . . 68 A N . 27346 1 202 . 1 1 69 69 ALA H H 1 7.877 0.1 . 1 . . . . . 69 A H . 27346 1 203 . 1 1 69 69 ALA C C 13 179.427 0.8 . 1 . . . . . 69 A C . 27346 1 204 . 1 1 69 69 ALA CA C 13 54.879 0.8 . 1 . . . . . 69 A CA . 27346 1 205 . 1 1 69 69 ALA N N 15 122.809 0.7 . 1 . . . . . 69 A N . 27346 1 206 . 1 1 70 70 ARG H H 1 7.622 0.1 . 1 . . . . . 70 R H . 27346 1 207 . 1 1 70 70 ARG C C 13 181.472 0.8 . 1 . . . . . 70 R C . 27346 1 208 . 1 1 70 70 ARG CA C 13 58.642 0.8 . 1 . . . . . 70 R CA . 27346 1 209 . 1 1 70 70 ARG N N 15 118.882 0.7 . 1 . . . . . 70 R N . 27346 1 210 . 1 1 71 71 ASP H H 1 8.322 0.1 . 1 . . . . . 71 D H . 27346 1 211 . 1 1 71 71 ASP C C 13 176.846 0.8 . 1 . . . . . 71 D C . 27346 1 212 . 1 1 71 71 ASP CA C 13 56.627 0.8 . 1 . . . . . 71 D CA . 27346 1 213 . 1 1 71 71 ASP N N 15 121.942 0.7 . 1 . . . . . 71 D N . 27346 1 214 . 1 1 72 72 ASN H H 1 7.296 0.1 . 1 . . . . . 72 N H . 27346 1 215 . 1 1 72 72 ASN C C 13 173.086 0.8 . 1 . . . . . 72 N C . 27346 1 216 . 1 1 72 72 ASN CA C 13 52.535 0.8 . 1 . . . . . 72 N CA . 27346 1 217 . 1 1 72 72 ASN N N 15 116.435 0.7 . 1 . . . . . 72 N N . 27346 1 218 . 1 1 73 73 LYS H H 1 8.113 0.1 . 1 . . . . . 73 K H . 27346 1 219 . 1 1 73 73 LYS C C 13 175.185 0.8 . 1 . . . . . 73 K C . 27346 1 220 . 1 1 73 73 LYS CA C 13 57.239 0.8 . 1 . . . . . 73 K CA . 27346 1 221 . 1 1 73 73 LYS N N 15 115.003 0.7 . 1 . . . . . 73 K N . 27346 1 222 . 1 1 74 74 LYS H H 1 7.966 0.1 . 1 . . . . . 74 K H . 27346 1 223 . 1 1 74 74 LYS C C 13 176.505 0.8 . 1 . . . . . 74 K C . 27346 1 224 . 1 1 74 74 LYS CA C 13 52.464 0.8 . 1 . . . . . 74 K CA . 27346 1 225 . 1 1 74 74 LYS N N 15 116.987 0.7 . 1 . . . . . 74 K N . 27346 1 226 . 1 1 75 75 THR H H 1 8.814 0.1 . 1 . . . . . 75 T H . 27346 1 227 . 1 1 75 75 THR C C 13 173.916 0.8 . 1 . . . . . 75 T C . 27346 1 228 . 1 1 75 75 THR CA C 13 63.159 0.8 . 1 . . . . . 75 T CA . 27346 1 229 . 1 1 75 75 THR N N 15 114.956 0.7 . 1 . . . . . 75 T N . 27346 1 230 . 1 1 76 76 ARG H H 1 7.786 0.1 . 1 . . . . . 76 R H . 27346 1 231 . 1 1 76 76 ARG C C 13 175.281 0.8 . 1 . . . . . 76 R C . 27346 1 232 . 1 1 76 76 ARG CA C 13 54.268 0.8 . 1 . . . . . 76 R CA . 27346 1 233 . 1 1 76 76 ARG N N 15 118.076 0.7 . 1 . . . . . 76 R N . 27346 1 234 . 1 1 77 77 ILE H H 1 8.241 0.1 . 1 . . . . . 77 I H . 27346 1 235 . 1 1 77 77 ILE C C 13 175.425 0.8 . 1 . . . . . 77 I C . 27346 1 236 . 1 1 77 77 ILE CA C 13 61.340 0.8 . 1 . . . . . 77 I CA . 27346 1 237 . 1 1 77 77 ILE N N 15 124.083 0.7 . 1 . . . . . 77 I N . 27346 1 238 . 1 1 78 78 ILE H H 1 8.879 0.1 . 1 . . . . . 78 I H . 27346 1 239 . 1 1 78 78 ILE C C 13 175.700 0.8 . 1 . . . . . 78 I C . 27346 1 240 . 1 1 78 78 ILE CA C 13 58.878 0.8 . 1 . . . . . 78 I CA . 27346 1 241 . 1 1 78 78 ILE N N 15 123.478 0.7 . 1 . . . . . 78 I N . 27346 1 242 . 1 1 79 79 PRO C C 13 177.301 0.8 . 1 . . . . . 79 P C . 27346 1 243 . 1 1 79 79 PRO CA C 13 66.980 0.8 . 1 . . . . . 79 P CA . 27346 1 244 . 1 1 80 80 ARG H H 1 8.144 0.1 . 1 . . . . . 80 R H . 27346 1 245 . 1 1 80 80 ARG C C 13 177.769 0.8 . 1 . . . . . 80 R C . 27346 1 246 . 1 1 80 80 ARG CA C 13 57.263 0.8 . 1 . . . . . 80 R CA . 27346 1 247 . 1 1 80 80 ARG N N 15 114.765 0.7 . 1 . . . . . 80 R N . 27346 1 248 . 1 1 81 81 HIS H H 1 8.328 0.1 . 1 . . . . . 81 H H . 27346 1 249 . 1 1 81 81 HIS C C 13 178.720 0.8 . 1 . . . . . 81 H C . 27346 1 250 . 1 1 81 81 HIS CA C 13 57.658 0.8 . 1 . . . . . 81 H CA . 27346 1 251 . 1 1 81 81 HIS N N 15 117.469 0.7 . 1 . . . . . 81 H N . 27346 1 252 . 1 1 82 82 LEU H H 1 8.309 0.1 . 1 . . . . . 82 L H . 27346 1 253 . 1 1 82 82 LEU C C 13 177.311 0.8 . 1 . . . . . 82 L C . 27346 1 254 . 1 1 82 82 LEU CA C 13 57.557 0.8 . 1 . . . . . 82 L CA . 27346 1 255 . 1 1 82 82 LEU N N 15 115.597 0.7 . 1 . . . . . 82 L N . 27346 1 256 . 1 1 83 83 GLN H H 1 7.856 0.1 . 1 . . . . . 83 Q H . 27346 1 257 . 1 1 83 83 GLN C C 13 178.613 0.8 . 1 . . . . . 83 Q C . 27346 1 258 . 1 1 83 83 GLN CA C 13 59.532 0.8 . 1 . . . . . 83 Q CA . 27346 1 259 . 1 1 83 83 GLN N N 15 120.488 0.7 . 1 . . . . . 83 Q N . 27346 1 260 . 1 1 84 84 LEU H H 1 8.811 0.1 . 1 . . . . . 84 L H . 27346 1 261 . 1 1 84 84 LEU C C 13 178.531 0.8 . 1 . . . . . 84 L C . 27346 1 262 . 1 1 84 84 LEU CA C 13 57.611 0.8 . 1 . . . . . 84 L CA . 27346 1 263 . 1 1 84 84 LEU N N 15 119.470 0.7 . 1 . . . . . 84 L N . 27346 1 264 . 1 1 85 85 ALA H H 1 7.640 0.1 . 1 . . . . . 85 A H . 27346 1 265 . 1 1 85 85 ALA C C 13 179.287 0.8 . 1 . . . . . 85 A C . 27346 1 266 . 1 1 85 85 ALA CA C 13 53.944 0.8 . 1 . . . . . 85 A CA . 27346 1 267 . 1 1 85 85 ALA N N 15 118.466 0.7 . 1 . . . . . 85 A N . 27346 1 268 . 1 1 86 86 ILE H H 1 7.962 0.1 . 1 . . . . . 86 I H . 27346 1 269 . 1 1 86 86 ILE C C 13 176.959 0.8 . 1 . . . . . 86 I C . 27346 1 270 . 1 1 86 86 ILE CA C 13 64.088 0.8 . 1 . . . . . 86 I CA . 27346 1 271 . 1 1 86 86 ILE N N 15 113.657 0.7 . 1 . . . . . 86 I N . 27346 1 272 . 1 1 87 87 ARG H H 1 8.211 0.1 . 1 . . . . . 87 R H . 27346 1 273 . 1 1 87 87 ARG C C 13 178.218 0.8 . 1 . . . . . 87 R C . 27346 1 274 . 1 1 87 87 ARG CA C 13 55.317 0.8 . 1 . . . . . 87 R CA . 27346 1 275 . 1 1 87 87 ARG N N 15 110.113 0.7 . 1 . . . . . 87 R N . 27346 1 276 . 1 1 88 88 ASN H H 1 7.318 0.1 . 1 . . . . . 88 N H . 27346 1 277 . 1 1 88 88 ASN C C 13 173.649 0.8 . 1 . . . . . 88 N C . 27346 1 278 . 1 1 88 88 ASN CA C 13 53.647 0.8 . 1 . . . . . 88 N CA . 27346 1 279 . 1 1 88 88 ASN N N 15 113.674 0.7 . 1 . . . . . 88 N N . 27346 1 280 . 1 1 89 89 ASP H H 1 7.139 0.1 . 1 . . . . . 89 D H . 27346 1 281 . 1 1 89 89 ASP C C 13 174.446 0.8 . 1 . . . . . 89 D C . 27346 1 282 . 1 1 89 89 ASP CA C 13 53.218 0.8 . 1 . . . . . 89 D CA . 27346 1 283 . 1 1 89 89 ASP N N 15 121.680 0.7 . 1 . . . . . 89 D N . 27346 1 284 . 1 1 90 90 GLU H H 1 8.793 0.1 . 1 . . . . . 90 E H . 27346 1 285 . 1 1 90 90 GLU C C 13 176.851 0.8 . 1 . . . . . 90 E C . 27346 1 286 . 1 1 90 90 GLU CA C 13 59.636 0.8 . 1 . . . . . 90 E CA . 27346 1 287 . 1 1 90 90 GLU N N 15 125.779 0.7 . 1 . . . . . 90 E N . 27346 1 288 . 1 1 91 91 GLU H H 1 7.954 0.1 . 1 . . . . . 91 E H . 27346 1 289 . 1 1 91 91 GLU C C 13 179.063 0.8 . 1 . . . . . 91 E C . 27346 1 290 . 1 1 91 91 GLU CA C 13 59.884 0.8 . 1 . . . . . 91 E CA . 27346 1 291 . 1 1 91 91 GLU N N 15 116.948 0.7 . 1 . . . . . 91 E N . 27346 1 292 . 1 1 92 92 LEU H H 1 9.389 0.1 . 1 . . . . . 92 L H . 27346 1 293 . 1 1 92 92 LEU C C 13 178.746 0.8 . 1 . . . . . 92 L C . 27346 1 294 . 1 1 92 92 LEU CA C 13 57.818 0.8 . 1 . . . . . 92 L CA . 27346 1 295 . 1 1 92 92 LEU N N 15 122.068 0.7 . 1 . . . . . 92 L N . 27346 1 296 . 1 1 93 93 ASN H H 1 8.706 0.1 . 1 . . . . . 93 N H . 27346 1 297 . 1 1 93 93 ASN C C 13 177.501 0.8 . 1 . . . . . 93 N C . 27346 1 298 . 1 1 93 93 ASN CA C 13 56.395 0.8 . 1 . . . . . 93 N CA . 27346 1 299 . 1 1 93 93 ASN N N 15 116.836 0.7 . 1 . . . . . 93 N N . 27346 1 300 . 1 1 94 94 LYS H H 1 7.142 0.1 . 1 . . . . . 94 K H . 27346 1 301 . 1 1 94 94 LYS C C 13 178.171 0.8 . 1 . . . . . 94 K C . 27346 1 302 . 1 1 94 94 LYS CA C 13 58.440 0.8 . 1 . . . . . 94 K CA . 27346 1 303 . 1 1 94 94 LYS N N 15 116.285 0.7 . 1 . . . . . 94 K N . 27346 1 304 . 1 1 95 95 LEU H H 1 7.035 0.1 . 1 . . . . . 95 L H . 27346 1 305 . 1 1 95 95 LEU C C 13 176.955 0.8 . 1 . . . . . 95 L C . 27346 1 306 . 1 1 95 95 LEU CA C 13 57.728 0.8 . 1 . . . . . 95 L CA . 27346 1 307 . 1 1 95 95 LEU N N 15 115.757 0.7 . 1 . . . . . 95 L N . 27346 1 308 . 1 1 96 96 LEU H H 1 7.139 0.1 . 1 . . . . . 96 L H . 27346 1 309 . 1 1 96 96 LEU CA C 13 57.755 0.8 . 1 . . . . . 96 L CA . 27346 1 310 . 1 1 96 96 LEU N N 15 115.976 0.7 . 1 . . . . . 96 L N . 27346 1 311 . 1 1 98 98 GLY C C 13 173.979 0.8 . 1 . . . . . 98 G C . 27346 1 312 . 1 1 99 99 VAL H H 1 7.265 0.1 . 1 . . . . . 99 V H . 27346 1 313 . 1 1 99 99 VAL C C 13 176.367 0.8 . 1 . . . . . 99 V C . 27346 1 314 . 1 1 99 99 VAL CA C 13 60.612 0.8 . 1 . . . . . 99 V CA . 27346 1 315 . 1 1 99 99 VAL N N 15 120.297 0.7 . 1 . . . . . 99 V N . 27346 1 316 . 1 1 100 100 THR H H 1 8.931 0.1 . 1 . . . . . 100 T H . 27346 1 317 . 1 1 100 100 THR C C 13 172.795 0.8 . 1 . . . . . 100 T C . 27346 1 318 . 1 1 100 100 THR CA C 13 61.214 0.8 . 1 . . . . . 100 T CA . 27346 1 319 . 1 1 100 100 THR N N 15 124.381 0.7 . 1 . . . . . 100 T N . 27346 1 320 . 1 1 101 101 ILE H H 1 8.815 0.1 . 1 . . . . . 101 I H . 27346 1 321 . 1 1 101 101 ILE C C 13 175.057 0.8 . 1 . . . . . 101 I C . 27346 1 322 . 1 1 101 101 ILE CA C 13 59.546 0.8 . 1 . . . . . 101 I CA . 27346 1 323 . 1 1 101 101 ILE N N 15 127.922 0.7 . 1 . . . . . 101 I N . 27346 1 324 . 1 1 102 102 ALA H H 1 7.484 0.1 . 1 . . . . . 102 A H . 27346 1 325 . 1 1 102 102 ALA C C 13 175.748 0.8 . 1 . . . . . 102 A C . 27346 1 326 . 1 1 102 102 ALA CA C 13 52.755 0.8 . 1 . . . . . 102 A CA . 27346 1 327 . 1 1 102 102 ALA N N 15 131.638 0.7 . 1 . . . . . 102 A N . 27346 1 328 . 1 1 103 103 GLN H H 1 8.920 0.1 . 1 . . . . . 103 Q H . 27346 1 329 . 1 1 103 103 GLN C C 13 175.464 0.8 . 1 . . . . . 103 Q C . 27346 1 330 . 1 1 103 103 GLN CA C 13 56.404 0.8 . 1 . . . . . 103 Q CA . 27346 1 331 . 1 1 103 103 GLN N N 15 111.787 0.7 . 1 . . . . . 103 Q N . 27346 1 332 . 1 1 104 104 GLY H H 1 7.944 0.1 . 1 . . . . . 104 G H . 27346 1 333 . 1 1 104 104 GLY C C 13 174.899 0.8 . 1 . . . . . 104 G C . 27346 1 334 . 1 1 104 104 GLY CA C 13 45.733 0.8 . 1 . . . . . 104 G CA . 27346 1 335 . 1 1 104 104 GLY N N 15 102.777 0.7 . 1 . . . . . 104 G N . 27346 1 336 . 1 1 105 105 GLY H H 1 8.510 0.1 . 1 . . . . . 105 G H . 27346 1 337 . 1 1 105 105 GLY C C 13 173.220 0.8 . 1 . . . . . 105 G C . 27346 1 338 . 1 1 105 105 GLY CA C 13 44.167 0.8 . 1 . . . . . 105 G CA . 27346 1 339 . 1 1 105 105 GLY N N 15 107.058 0.7 . 1 . . . . . 105 G N . 27346 1 340 . 1 1 106 106 VAL H H 1 9.661 0.1 . 1 . . . . . 106 V H . 27346 1 341 . 1 1 106 106 VAL C C 13 175.600 0.8 . 1 . . . . . 106 V C . 27346 1 342 . 1 1 106 106 VAL CA C 13 58.364 0.8 . 1 . . . . . 106 V CA . 27346 1 343 . 1 1 106 106 VAL N N 15 114.064 0.7 . 1 . . . . . 106 V N . 27346 1 344 . 1 1 108 108 PRO C C 13 177.101 0.8 . 1 . . . . . 108 P C . 27346 1 345 . 1 1 108 108 PRO CA C 13 63.110 0.8 . 1 . . . . . 108 P CA . 27346 1 346 . 1 1 109 109 ASN H H 1 8.721 0.1 . 1 . . . . . 109 N H . 27346 1 347 . 1 1 109 109 ASN C C 13 172.751 0.8 . 1 . . . . . 109 N C . 27346 1 348 . 1 1 109 109 ASN CA C 13 54.504 0.8 . 1 . . . . . 109 N CA . 27346 1 349 . 1 1 109 109 ASN N N 15 122.597 0.7 . 1 . . . . . 109 N N . 27346 1 350 . 1 1 110 110 ILE H H 1 8.135 0.1 . 1 . . . . . 110 I H . 27346 1 351 . 1 1 110 110 ILE C C 13 175.948 0.8 . 1 . . . . . 110 I C . 27346 1 352 . 1 1 110 110 ILE CA C 13 59.779 0.8 . 1 . . . . . 110 I CA . 27346 1 353 . 1 1 110 110 ILE N N 15 126.165 0.7 . 1 . . . . . 110 I N . 27346 1 354 . 1 1 111 111 GLN H H 1 8.935 0.1 . 1 . . . . . 111 Q H . 27346 1 355 . 1 1 111 111 GLN C C 13 177.214 0.8 . 1 . . . . . 111 Q C . 27346 1 356 . 1 1 111 111 GLN CA C 13 55.404 0.8 . 1 . . . . . 111 Q CA . 27346 1 357 . 1 1 111 111 GLN N N 15 126.682 0.7 . 1 . . . . . 111 Q N . 27346 1 358 . 1 1 112 112 ALA H H 1 8.398 0.1 . 1 . . . . . 112 A H . 27346 1 359 . 1 1 112 112 ALA C C 13 180.300 0.8 . 1 . . . . . 112 A C . 27346 1 360 . 1 1 112 112 ALA CA C 13 55.265 0.8 . 1 . . . . . 112 A CA . 27346 1 361 . 1 1 112 112 ALA N N 15 125.476 0.7 . 1 . . . . . 112 A N . 27346 1 362 . 1 1 118 118 LYS C C 13 180.320 0.8 . 1 . . . . . 118 K C . 27346 1 363 . 1 1 118 118 LYS CA C 13 55.220 0.8 . 1 . . . . . 118 K CA . 27346 1 364 . 1 1 119 119 THR H H 1 7.960 0.1 . 1 . . . . . 119 T H . 27346 1 365 . 1 1 119 119 THR CA C 13 62.935 0.8 . 1 . . . . . 119 T CA . 27346 1 366 . 1 1 119 119 THR N N 15 112.458 0.7 . 1 . . . . . 119 T N . 27346 1 stop_ save_