data_26557 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26557 _Entry.Title ; Disordered monomeric alpha-synuclein in 20 mM HEPES buffer (pH 7) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-04-13 _Entry.Accession_date 2015-04-13 _Entry.Last_release_date 2015-04-14 _Entry.Original_release_date 2015-04-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Wayne Lin . . . . 26557 2 Thomas Insley . . . . 26557 3 Marcus Tuttle . D. . . 26557 4 Lingyang Zhu . . . . 26557 5 Deborah Berthold . A. . . 26557 6 Petr Kral . . . . 26557 7 Chad Rienstra . M. . . 26557 8 Catherine Murphy . J. . . 26557 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26557 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 237 26557 '15N chemical shifts' 114 26557 '1H chemical shifts' 113 26557 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-08-24 . original BMRB . 26557 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26557 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jpcc.5b07701 _Citation.PubMed_ID 28626495 _Citation.Full_citation . _Citation.Title ; Control of protein orientation on gold nanoparticles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J Phys Chem C Nanomater Interfaces' _Citation.Journal_name_full 'The journal of physical chemistry. C, Nanomaterials and interfaces' _Citation.Journal_volume 119 _Citation.Journal_issue 36 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-7447 _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 21035 _Citation.Page_last 21043 _Citation.Year 2015 _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 Wayne Lin W. . . . 26557 1 2 Thomas Insley T. . . . 26557 1 3 Marcus Tuttle M. D. . . 26557 1 4 Lingyang Zhu L. . . . 26557 1 5 Deborah Berthold D. A. . . 26557 1 6 Petr Kral P. . . . 26557 1 7 Chad Rienstra C. M. . . 26557 1 8 Catherine Murphy C. J. . . 26557 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alpha synuclein' 26557 1 'gold nanoparticles' 26557 1 'protein adsorption' 26557 1 'surface chemistry' 26557 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26557 _Assembly.ID 1 _Assembly.Name alpha-synuclein _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 alpha-synuclein 1 $alpha_synuclein A . yes native no no . . . 26557 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha_synuclein _Entity.Sf_category entity _Entity.Sf_framecode alpha_synuclein _Entity.Entry_ID 26557 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha_synuclein _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 ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _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 140 _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 1 MET . 26557 1 2 2 ASP . 26557 1 3 3 VAL . 26557 1 4 4 PHE . 26557 1 5 5 MET . 26557 1 6 6 LYS . 26557 1 7 7 GLY . 26557 1 8 8 LEU . 26557 1 9 9 SER . 26557 1 10 10 LYS . 26557 1 11 11 ALA . 26557 1 12 12 LYS . 26557 1 13 13 GLU . 26557 1 14 14 GLY . 26557 1 15 15 VAL . 26557 1 16 16 VAL . 26557 1 17 17 ALA . 26557 1 18 18 ALA . 26557 1 19 19 ALA . 26557 1 20 20 GLU . 26557 1 21 21 LYS . 26557 1 22 22 THR . 26557 1 23 23 LYS . 26557 1 24 24 GLN . 26557 1 25 25 GLY . 26557 1 26 26 VAL . 26557 1 27 27 ALA . 26557 1 28 28 GLU . 26557 1 29 29 ALA . 26557 1 30 30 ALA . 26557 1 31 31 GLY . 26557 1 32 32 LYS . 26557 1 33 33 THR . 26557 1 34 34 LYS . 26557 1 35 35 GLU . 26557 1 36 36 GLY . 26557 1 37 37 VAL . 26557 1 38 38 LEU . 26557 1 39 39 TYR . 26557 1 40 40 VAL . 26557 1 41 41 GLY . 26557 1 42 42 SER . 26557 1 43 43 LYS . 26557 1 44 44 THR . 26557 1 45 45 LYS . 26557 1 46 46 GLU . 26557 1 47 47 GLY . 26557 1 48 48 VAL . 26557 1 49 49 VAL . 26557 1 50 50 HIS . 26557 1 51 51 GLY . 26557 1 52 52 VAL . 26557 1 53 53 ALA . 26557 1 54 54 THR . 26557 1 55 55 VAL . 26557 1 56 56 ALA . 26557 1 57 57 GLU . 26557 1 58 58 LYS . 26557 1 59 59 THR . 26557 1 60 60 LYS . 26557 1 61 61 GLU . 26557 1 62 62 GLN . 26557 1 63 63 VAL . 26557 1 64 64 THR . 26557 1 65 65 ASN . 26557 1 66 66 VAL . 26557 1 67 67 GLY . 26557 1 68 68 GLY . 26557 1 69 69 ALA . 26557 1 70 70 VAL . 26557 1 71 71 VAL . 26557 1 72 72 THR . 26557 1 73 73 GLY . 26557 1 74 74 VAL . 26557 1 75 75 THR . 26557 1 76 76 ALA . 26557 1 77 77 VAL . 26557 1 78 78 ALA . 26557 1 79 79 GLN . 26557 1 80 80 LYS . 26557 1 81 81 THR . 26557 1 82 82 VAL . 26557 1 83 83 GLU . 26557 1 84 84 GLY . 26557 1 85 85 ALA . 26557 1 86 86 GLY . 26557 1 87 87 SER . 26557 1 88 88 ILE . 26557 1 89 89 ALA . 26557 1 90 90 ALA . 26557 1 91 91 ALA . 26557 1 92 92 THR . 26557 1 93 93 GLY . 26557 1 94 94 PHE . 26557 1 95 95 VAL . 26557 1 96 96 LYS . 26557 1 97 97 LYS . 26557 1 98 98 ASP . 26557 1 99 99 GLN . 26557 1 100 100 LEU . 26557 1 101 101 GLY . 26557 1 102 102 LYS . 26557 1 103 103 ASN . 26557 1 104 104 GLU . 26557 1 105 105 GLU . 26557 1 106 106 GLY . 26557 1 107 107 ALA . 26557 1 108 108 PRO . 26557 1 109 109 GLN . 26557 1 110 110 GLU . 26557 1 111 111 GLY . 26557 1 112 112 ILE . 26557 1 113 113 LEU . 26557 1 114 114 GLU . 26557 1 115 115 ASP . 26557 1 116 116 MET . 26557 1 117 117 PRO . 26557 1 118 118 VAL . 26557 1 119 119 ASP . 26557 1 120 120 PRO . 26557 1 121 121 ASP . 26557 1 122 122 ASN . 26557 1 123 123 GLU . 26557 1 124 124 ALA . 26557 1 125 125 TYR . 26557 1 126 126 GLU . 26557 1 127 127 MET . 26557 1 128 128 PRO . 26557 1 129 129 SER . 26557 1 130 130 GLU . 26557 1 131 131 GLU . 26557 1 132 132 GLY . 26557 1 133 133 TYR . 26557 1 134 134 GLN . 26557 1 135 135 ASP . 26557 1 136 136 TYR . 26557 1 137 137 GLU . 26557 1 138 138 PRO . 26557 1 139 139 GLU . 26557 1 140 140 ALA . 26557 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 26557 1 . ASP 2 2 26557 1 . VAL 3 3 26557 1 . PHE 4 4 26557 1 . MET 5 5 26557 1 . LYS 6 6 26557 1 . GLY 7 7 26557 1 . LEU 8 8 26557 1 . SER 9 9 26557 1 . LYS 10 10 26557 1 . ALA 11 11 26557 1 . LYS 12 12 26557 1 . GLU 13 13 26557 1 . GLY 14 14 26557 1 . VAL 15 15 26557 1 . VAL 16 16 26557 1 . ALA 17 17 26557 1 . ALA 18 18 26557 1 . ALA 19 19 26557 1 . GLU 20 20 26557 1 . LYS 21 21 26557 1 . THR 22 22 26557 1 . LYS 23 23 26557 1 . GLN 24 24 26557 1 . GLY 25 25 26557 1 . VAL 26 26 26557 1 . ALA 27 27 26557 1 . GLU 28 28 26557 1 . ALA 29 29 26557 1 . ALA 30 30 26557 1 . GLY 31 31 26557 1 . LYS 32 32 26557 1 . THR 33 33 26557 1 . LYS 34 34 26557 1 . GLU 35 35 26557 1 . GLY 36 36 26557 1 . VAL 37 37 26557 1 . LEU 38 38 26557 1 . TYR 39 39 26557 1 . VAL 40 40 26557 1 . GLY 41 41 26557 1 . SER 42 42 26557 1 . LYS 43 43 26557 1 . THR 44 44 26557 1 . LYS 45 45 26557 1 . GLU 46 46 26557 1 . GLY 47 47 26557 1 . VAL 48 48 26557 1 . VAL 49 49 26557 1 . HIS 50 50 26557 1 . GLY 51 51 26557 1 . VAL 52 52 26557 1 . ALA 53 53 26557 1 . THR 54 54 26557 1 . VAL 55 55 26557 1 . ALA 56 56 26557 1 . GLU 57 57 26557 1 . LYS 58 58 26557 1 . THR 59 59 26557 1 . LYS 60 60 26557 1 . GLU 61 61 26557 1 . GLN 62 62 26557 1 . VAL 63 63 26557 1 . THR 64 64 26557 1 . ASN 65 65 26557 1 . VAL 66 66 26557 1 . GLY 67 67 26557 1 . GLY 68 68 26557 1 . ALA 69 69 26557 1 . VAL 70 70 26557 1 . VAL 71 71 26557 1 . THR 72 72 26557 1 . GLY 73 73 26557 1 . VAL 74 74 26557 1 . THR 75 75 26557 1 . ALA 76 76 26557 1 . VAL 77 77 26557 1 . ALA 78 78 26557 1 . GLN 79 79 26557 1 . LYS 80 80 26557 1 . THR 81 81 26557 1 . VAL 82 82 26557 1 . GLU 83 83 26557 1 . GLY 84 84 26557 1 . ALA 85 85 26557 1 . GLY 86 86 26557 1 . SER 87 87 26557 1 . ILE 88 88 26557 1 . ALA 89 89 26557 1 . ALA 90 90 26557 1 . ALA 91 91 26557 1 . THR 92 92 26557 1 . GLY 93 93 26557 1 . PHE 94 94 26557 1 . VAL 95 95 26557 1 . LYS 96 96 26557 1 . LYS 97 97 26557 1 . ASP 98 98 26557 1 . GLN 99 99 26557 1 . LEU 100 100 26557 1 . GLY 101 101 26557 1 . LYS 102 102 26557 1 . ASN 103 103 26557 1 . GLU 104 104 26557 1 . GLU 105 105 26557 1 . GLY 106 106 26557 1 . ALA 107 107 26557 1 . PRO 108 108 26557 1 . GLN 109 109 26557 1 . GLU 110 110 26557 1 . GLY 111 111 26557 1 . ILE 112 112 26557 1 . LEU 113 113 26557 1 . GLU 114 114 26557 1 . ASP 115 115 26557 1 . MET 116 116 26557 1 . PRO 117 117 26557 1 . VAL 118 118 26557 1 . ASP 119 119 26557 1 . PRO 120 120 26557 1 . ASP 121 121 26557 1 . ASN 122 122 26557 1 . GLU 123 123 26557 1 . ALA 124 124 26557 1 . TYR 125 125 26557 1 . GLU 126 126 26557 1 . MET 127 127 26557 1 . PRO 128 128 26557 1 . SER 129 129 26557 1 . GLU 130 130 26557 1 . GLU 131 131 26557 1 . GLY 132 132 26557 1 . TYR 133 133 26557 1 . GLN 134 134 26557 1 . ASP 135 135 26557 1 . TYR 136 136 26557 1 . GLU 137 137 26557 1 . PRO 138 138 26557 1 . GLU 139 139 26557 1 . ALA 140 140 26557 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 26557 _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 $alpha_synuclein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26557 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 26557 _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 $alpha_synuclein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET28-a-synuclein-wild type' . . . 26557 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26557 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'alpha synuclein' '[U-100% 13C; U-100% 15N]' . . 1 $alpha_synuclein . . 6.6 . . mg/mL . . . . 26557 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 26557 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26557 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26557 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 26557 _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 pH 7.0 . pH 26557 1 pressure 1 . atm 26557 1 temperature 273 . K 26557 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26557 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26557 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26557 1 'peak picking' 26557 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 26557 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Agient . . 26557 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26557 2 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 26557 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26557 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 26557 _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 Agilent VNMRS . 750 . . . 26557 1 2 spectrometer_2 Varian UnityInova . 600 . . . 26557 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 26557 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26557 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26557 1 3 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26557 1 4 '2D 1H-15N SOFAST HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26557 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 26557 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26557 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26557 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 26557 _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 2 '3D HNCACB' . . . 26557 1 3 '3D HN(COCA)CB' . . . 26557 1 4 '2D 1H-15N SOFAST HMQC' . . . 26557 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 26557 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP CA C 13 54.2 . . . . . . . 2 D CA . 26557 1 2 . 1 1 2 2 ASP CB C 13 41.4 . . . . . . . 2 D CB . 26557 1 3 . 1 1 3 3 VAL H H 1 8.33 . . . . . . . 3 V H . 26557 1 4 . 1 1 3 3 VAL CA C 13 62.5 . . . . . . . 3 V CA . 26557 1 5 . 1 1 3 3 VAL CB C 13 32.6 . . . . . . . 3 V CB . 26557 1 6 . 1 1 3 3 VAL N N 15 120.6 . . . . . . . 3 V N . 26557 1 7 . 1 1 4 4 PHE H H 1 8.42 . . . . . . . 4 F H . 26557 1 8 . 1 1 4 4 PHE CA C 13 58.1 . . . . . . . 4 F CA . 26557 1 9 . 1 1 4 4 PHE CB C 13 39.2 . . . . . . . 4 F CB . 26557 1 10 . 1 1 4 4 PHE N N 15 123.8 . . . . . . . 4 F N . 26557 1 11 . 1 1 5 5 MET H H 1 8.28 . . . . . . . 5 M H . 26557 1 12 . 1 1 5 5 MET CA C 13 55.3 . . . . . . . 5 M CA . 26557 1 13 . 1 1 5 5 MET CB C 13 32.6 . . . . . . . 5 M CB . 26557 1 14 . 1 1 5 5 MET N N 15 122.7 . . . . . . . 5 M N . 26557 1 15 . 1 1 6 6 LYS H H 1 8.35 . . . . . . . 6 K H . 26557 1 16 . 1 1 6 6 LYS CA C 13 56.8 . . . . . . . 6 K CA . 26557 1 17 . 1 1 6 6 LYS CB C 13 32.9 . . . . . . . 6 K CB . 26557 1 18 . 1 1 6 6 LYS N N 15 122.9 . . . . . . . 6 K N . 26557 1 19 . 1 1 7 7 GLY H H 1 8.49 . . . . . . . 7 G H . 26557 1 20 . 1 1 7 7 GLY CA C 13 45.2 . . . . . . . 7 G CA . 26557 1 21 . 1 1 7 7 GLY N N 15 110.0 . . . . . . . 7 G N . 26557 1 22 . 1 1 8 8 LEU H H 1 8.14 . . . . . . . 8 L H . 26557 1 23 . 1 1 8 8 LEU CA C 13 55.1 . . . . . . . 8 L CA . 26557 1 24 . 1 1 8 8 LEU CB C 13 42.4 . . . . . . . 8 L CB . 26557 1 25 . 1 1 8 8 LEU N N 15 121.6 . . . . . . . 8 L N . 26557 1 26 . 1 1 9 9 SER H H 1 8.40 . . . . . . . 9 S H . 26557 1 27 . 1 1 9 9 SER CA C 13 58.3 . . . . . . . 9 S CA . 26557 1 28 . 1 1 9 9 SER CB C 13 63.7 . . . . . . . 9 S CB . 26557 1 29 . 1 1 9 9 SER N N 15 116.9 . . . . . . . 9 S N . 26557 1 30 . 1 1 10 10 LYS H H 1 8.56 . . . . . . . 10 K H . 26557 1 31 . 1 1 10 10 LYS CA C 13 56.2 . . . . . . . 10 K CA . 26557 1 32 . 1 1 10 10 LYS CB C 13 32.7 . . . . . . . 10 K CB . 26557 1 33 . 1 1 10 10 LYS N N 15 123.6 . . . . . . . 10 K N . 26557 1 34 . 1 1 11 11 ALA H H 1 8.37 . . . . . . . 11 A H . 26557 1 35 . 1 1 11 11 ALA CA C 13 52.6 . . . . . . . 11 A CA . 26557 1 36 . 1 1 11 11 ALA CB C 13 19.1 . . . . . . . 11 A CB . 26557 1 37 . 1 1 11 11 ALA N N 15 125.5 . . . . . . . 11 A N . 26557 1 38 . 1 1 12 12 LYS H H 1 8.42 . . . . . . . 12 K H . 26557 1 39 . 1 1 12 12 LYS CA C 13 56.8 . . . . . . . 12 K CA . 26557 1 40 . 1 1 12 12 LYS CB C 13 32.9 . . . . . . . 12 K CB . 26557 1 41 . 1 1 12 12 LYS N N 15 121.1 . . . . . . . 12 K N . 26557 1 42 . 1 1 14 14 GLY CA C 13 45.2 . . . . . . . 14 G CA . 26557 1 43 . 1 1 15 15 VAL H H 1 8.04 . . . . . . . 15 V H . 26557 1 44 . 1 1 15 15 VAL CA C 13 62.3 . . . . . . . 15 V CA . 26557 1 45 . 1 1 15 15 VAL CB C 13 32.7 . . . . . . . 15 V CB . 26557 1 46 . 1 1 15 15 VAL N N 15 120.4 . . . . . . . 15 V N . 26557 1 47 . 1 1 16 16 VAL H H 1 8.39 . . . . . . . 16 V H . 26557 1 48 . 1 1 16 16 VAL CA C 13 62.2 . . . . . . . 16 V CA . 26557 1 49 . 1 1 16 16 VAL CB C 13 32.7 . . . . . . . 16 V CB . 26557 1 50 . 1 1 16 16 VAL N N 15 125.6 . . . . . . . 16 V N . 26557 1 51 . 1 1 18 18 ALA CA C 13 52.8 . . . . . . . 18 A CA . 26557 1 52 . 1 1 18 18 ALA CB C 13 18.9 . . . . . . . 18 A CB . 26557 1 53 . 1 1 19 19 ALA H H 1 8.34 . . . . . . . 19 A H . 26557 1 54 . 1 1 19 19 ALA CA C 13 52.8 . . . . . . . 19 A CA . 26557 1 55 . 1 1 19 19 ALA CB C 13 19.0 . . . . . . . 19 A CB . 26557 1 56 . 1 1 19 19 ALA N N 15 123.2 . . . . . . . 19 A N . 26557 1 57 . 1 1 20 20 GLU H H 1 8.38 . . . . . . . 20 E H . 26557 1 58 . 1 1 20 20 GLU CA C 13 56.8 . . . . . . . 20 E CA . 26557 1 59 . 1 1 20 20 GLU CB C 13 30.1 . . . . . . . 20 E CB . 26557 1 60 . 1 1 20 20 GLU N N 15 120.2 . . . . . . . 20 E N . 26557 1 61 . 1 1 21 21 LYS CA C 13 56.7 . . . . . . . 21 K CA . 26557 1 62 . 1 1 21 21 LYS CB C 13 32.8 . . . . . . . 21 K CB . 26557 1 63 . 1 1 22 22 THR H H 1 8.21 . . . . . . . 22 T H . 26557 1 64 . 1 1 22 22 THR CA C 13 62.4 . . . . . . . 22 T CA . 26557 1 65 . 1 1 22 22 THR CB C 13 69.7 . . . . . . . 22 T CB . 26557 1 66 . 1 1 22 22 THR N N 15 115.6 . . . . . . . 22 T N . 26557 1 67 . 1 1 24 24 GLN CA C 13 56.4 . . . . . . . 24 Q CA . 26557 1 68 . 1 1 24 24 GLN CB C 13 29.3 . . . . . . . 24 Q CB . 26557 1 69 . 1 1 25 25 GLY H H 1 8.54 . . . . . . . 25 G H . 26557 1 70 . 1 1 25 25 GLY CA C 13 45.2 . . . . . . . 25 G CA . 26557 1 71 . 1 1 25 25 GLY N N 15 110.6 . . . . . . . 25 G N . 26557 1 72 . 1 1 26 26 VAL H H 1 8.08 . . . . . . . 26 V H . 26557 1 73 . 1 1 26 26 VAL CA C 13 62.7 . . . . . . . 26 V CA . 26557 1 74 . 1 1 26 26 VAL CB C 13 32.6 . . . . . . . 26 V CB . 26557 1 75 . 1 1 26 26 VAL N N 15 120.1 . . . . . . . 26 V N . 26557 1 76 . 1 1 27 27 ALA H H 1 8.48 . . . . . . . 27 A H . 26557 1 77 . 1 1 27 27 ALA CA C 13 52.8 . . . . . . . 27 A CA . 26557 1 78 . 1 1 27 27 ALA CB C 13 18.9 . . . . . . . 27 A CB . 26557 1 79 . 1 1 27 27 ALA N N 15 127.3 . . . . . . . 27 A N . 26557 1 80 . 1 1 28 28 GLU H H 1 8.47 . . . . . . . 28 E H . 26557 1 81 . 1 1 28 28 GLU CA C 13 56.9 . . . . . . . 28 E CA . 26557 1 82 . 1 1 28 28 GLU CB C 13 30.1 . . . . . . . 28 E CB . 26557 1 83 . 1 1 28 28 GLU N N 15 120.6 . . . . . . . 28 E N . 26557 1 84 . 1 1 29 29 ALA H H 1 8.35 . . . . . . . 29 A H . 26557 1 85 . 1 1 29 29 ALA CA C 13 52.8 . . . . . . . 29 A CA . 26557 1 86 . 1 1 29 29 ALA CB C 13 19.0 . . . . . . . 29 A CB . 26557 1 87 . 1 1 29 29 ALA N N 15 124.9 . . . . . . . 29 A N . 26557 1 88 . 1 1 30 30 ALA H H 1 8.29 . . . . . . . 30 A H . 26557 1 89 . 1 1 30 30 ALA CA C 13 52.8 . . . . . . . 30 A CA . 26557 1 90 . 1 1 30 30 ALA CB C 13 19.0 . . . . . . . 30 A CB . 26557 1 91 . 1 1 30 30 ALA N N 15 123.0 . . . . . . . 30 A N . 26557 1 92 . 1 1 31 31 GLY H H 1 8.36 . . . . . . . 31 G H . 26557 1 93 . 1 1 31 31 GLY CA C 13 45.3 . . . . . . . 31 G CA . 26557 1 94 . 1 1 31 31 GLY N N 15 107.8 . . . . . . . 31 G N . 26557 1 95 . 1 1 33 33 THR H H 1 8.30 . . . . . . . 33 T H . 26557 1 96 . 1 1 33 33 THR CA C 13 61.9 . . . . . . . 33 T CA . 26557 1 97 . 1 1 33 33 THR CB C 13 69.9 . . . . . . . 33 T CB . 26557 1 98 . 1 1 33 33 THR N N 15 115.8 . . . . . . . 33 T N . 26557 1 99 . 1 1 34 34 LYS H H 1 8.52 . . . . . . . 34 K H . 26557 1 100 . 1 1 34 34 LYS CA C 13 53.2 . . . . . . . 34 K CA . 26557 1 101 . 1 1 34 34 LYS CB C 13 33.1 . . . . . . . 34 K CB . 26557 1 102 . 1 1 34 34 LYS N N 15 124.0 . . . . . . . 34 K N . 26557 1 103 . 1 1 36 36 GLY CA C 13 45.2 . . . . . . . 36 G CA . 26557 1 104 . 1 1 37 37 VAL H H 1 7.97 . . . . . . . 37 V H . 26557 1 105 . 1 1 37 37 VAL CA C 13 62.3 . . . . . . . 37 V CA . 26557 1 106 . 1 1 37 37 VAL CB C 13 32.8 . . . . . . . 37 V CB . 26557 1 107 . 1 1 37 37 VAL N N 15 120.0 . . . . . . . 37 V N . 26557 1 108 . 1 1 38 38 LEU H H 1 8.36 . . . . . . . 38 L H . 26557 1 109 . 1 1 38 38 LEU CA C 13 54.9 . . . . . . . 38 L CA . 26557 1 110 . 1 1 38 38 LEU CB C 13 42.4 . . . . . . . 38 L CB . 26557 1 111 . 1 1 38 38 LEU N N 15 126.1 . . . . . . . 38 L N . 26557 1 112 . 1 1 39 39 TYR H H 1 8.36 . . . . . . . 39 Y H . 26557 1 113 . 1 1 39 39 TYR CA C 13 57.9 . . . . . . . 39 Y CA . 26557 1 114 . 1 1 39 39 TYR CB C 13 38.8 . . . . . . . 39 Y CB . 26557 1 115 . 1 1 39 39 TYR N N 15 122.8 . . . . . . . 39 Y N . 26557 1 116 . 1 1 40 40 VAL H H 1 8.16 . . . . . . . 40 V H . 26557 1 117 . 1 1 40 40 VAL CA C 13 62.1 . . . . . . . 40 V CA . 26557 1 118 . 1 1 40 40 VAL CB C 13 32.8 . . . . . . . 40 V CB . 26557 1 119 . 1 1 40 40 VAL N N 15 123.8 . . . . . . . 40 V N . 26557 1 120 . 1 1 41 41 GLY H H 1 8.07 . . . . . . . 41 G H . 26557 1 121 . 1 1 41 41 GLY CA C 13 45.1 . . . . . . . 41 G CA . 26557 1 122 . 1 1 41 41 GLY N N 15 112.3 . . . . . . . 41 G N . 26557 1 123 . 1 1 42 42 SER H H 1 8.21 . . . . . . . 42 S H . 26557 1 124 . 1 1 42 42 SER CA C 13 58.3 . . . . . . . 42 S CA . 26557 1 125 . 1 1 42 42 SER CB C 13 63.7 . . . . . . . 42 S CB . 26557 1 126 . 1 1 42 42 SER N N 15 115.8 . . . . . . . 42 S N . 26557 1 127 . 1 1 43 43 LYS H H 1 8.46 . . . . . . . 43 K H . 26557 1 128 . 1 1 43 43 LYS CA C 13 56.3 . . . . . . . 43 K CA . 26557 1 129 . 1 1 43 43 LYS CB C 13 33.0 . . . . . . . 43 K CB . 26557 1 130 . 1 1 43 43 LYS N N 15 123.8 . . . . . . . 43 K N . 26557 1 131 . 1 1 44 44 THR H H 1 8.26 . . . . . . . 44 T H . 26557 1 132 . 1 1 44 44 THR CA C 13 61.8 . . . . . . . 44 T CA . 26557 1 133 . 1 1 44 44 THR CB C 13 69.8 . . . . . . . 44 T CB . 26557 1 134 . 1 1 44 44 THR N N 15 115.8 . . . . . . . 44 T N . 26557 1 135 . 1 1 47 47 GLY CA C 13 45.2 . . . . . . . 47 G CA . 26557 1 136 . 1 1 48 48 VAL H H 1 7.98 . . . . . . . 48 V H . 26557 1 137 . 1 1 48 48 VAL CA C 13 62.5 . . . . . . . 48 V CA . 26557 1 138 . 1 1 48 48 VAL CB C 13 32.8 . . . . . . . 48 V CB . 26557 1 139 . 1 1 48 48 VAL N N 15 120.1 . . . . . . . 48 V N . 26557 1 140 . 1 1 49 49 VAL H H 1 8.38 . . . . . . . 49 V H . 26557 1 141 . 1 1 49 49 VAL CA C 13 62.2 . . . . . . . 49 V CA . 26557 1 142 . 1 1 49 49 VAL CB C 13 32.7 . . . . . . . 49 V CB . 26557 1 143 . 1 1 49 49 VAL N N 15 125.5 . . . . . . . 49 V N . 26557 1 144 . 1 1 50 50 HIS H H 1 8.63 . . . . . . . 50 H H . 26557 1 145 . 1 1 50 50 HIS CA C 13 56.1 . . . . . . . 50 H CA . 26557 1 146 . 1 1 50 50 HIS CB C 13 30.5 . . . . . . . 50 H CB . 26557 1 147 . 1 1 50 50 HIS N N 15 124.9 . . . . . . . 50 H N . 26557 1 148 . 1 1 51 51 GLY H H 1 8.50 . . . . . . . 51 G H . 26557 1 149 . 1 1 51 51 GLY CA C 13 45.0 . . . . . . . 51 G CA . 26557 1 150 . 1 1 51 51 GLY N N 15 110.7 . . . . . . . 51 G N . 26557 1 151 . 1 1 52 52 VAL H H 1 8.14 . . . . . . . 52 V H . 26557 1 152 . 1 1 52 52 VAL CA C 13 62.0 . . . . . . . 52 V CA . 26557 1 153 . 1 1 52 52 VAL CB C 13 32.9 . . . . . . . 52 V CB . 26557 1 154 . 1 1 52 52 VAL N N 15 120.5 . . . . . . . 52 V N . 26557 1 155 . 1 1 53 53 ALA H H 1 8.58 . . . . . . . 53 A H . 26557 1 156 . 1 1 53 53 ALA CA C 13 52.4 . . . . . . . 53 A CA . 26557 1 157 . 1 1 53 53 ALA CB C 13 19.2 . . . . . . . 53 A CB . 26557 1 158 . 1 1 53 53 ALA N N 15 128.5 . . . . . . . 53 A N . 26557 1 159 . 1 1 54 54 THR H H 1 8.32 . . . . . . . 54 T H . 26557 1 160 . 1 1 54 54 THR CA C 13 62.0 . . . . . . . 54 T CA . 26557 1 161 . 1 1 54 54 THR CB C 13 69.9 . . . . . . . 54 T CB . 26557 1 162 . 1 1 54 54 THR N N 15 115.3 . . . . . . . 54 T N . 26557 1 163 . 1 1 55 55 VAL H H 1 8.34 . . . . . . . 55 V H . 26557 1 164 . 1 1 55 55 VAL CA C 13 62.2 . . . . . . . 55 V CA . 26557 1 165 . 1 1 55 55 VAL CB C 13 32.8 . . . . . . . 55 V CB . 26557 1 166 . 1 1 55 55 VAL N N 15 123.5 . . . . . . . 55 V N . 26557 1 167 . 1 1 56 56 ALA H H 1 8.52 . . . . . . . 56 A H . 26557 1 168 . 1 1 56 56 ALA CA C 13 52.5 . . . . . . . 56 A CA . 26557 1 169 . 1 1 56 56 ALA CB C 13 19.1 . . . . . . . 56 A CB . 26557 1 170 . 1 1 56 56 ALA N N 15 128.5 . . . . . . . 56 A N . 26557 1 171 . 1 1 57 57 GLU H H 1 8.45 . . . . . . . 57 E H . 26557 1 172 . 1 1 57 57 GLU CA C 13 56.5 . . . . . . . 57 E CA . 26557 1 173 . 1 1 57 57 GLU CB C 13 30.2 . . . . . . . 57 E CB . 26557 1 174 . 1 1 57 57 GLU N N 15 121.1 . . . . . . . 57 E N . 26557 1 175 . 1 1 58 58 LYS H H 1 8.52 . . . . . . . 58 K H . 26557 1 176 . 1 1 58 58 LYS CA C 13 56.4 . . . . . . . 58 K CA . 26557 1 177 . 1 1 58 58 LYS CB C 13 33.1 . . . . . . . 58 K CB . 26557 1 178 . 1 1 58 58 LYS N N 15 123.2 . . . . . . . 58 K N . 26557 1 179 . 1 1 59 59 THR H H 1 8.30 . . . . . . . 59 T H . 26557 1 180 . 1 1 59 59 THR CA C 13 62.1 . . . . . . . 59 T CA . 26557 1 181 . 1 1 59 59 THR CB C 13 69.7 . . . . . . . 59 T CB . 26557 1 182 . 1 1 59 59 THR N N 15 116.1 . . . . . . . 59 T N . 26557 1 183 . 1 1 60 60 LYS H H 1 8.47 . . . . . . . 60 K H . 26557 1 184 . 1 1 60 60 LYS CA C 13 56.5 . . . . . . . 60 K CA . 26557 1 185 . 1 1 60 60 LYS CB C 13 32.9 . . . . . . . 60 K CB . 26557 1 186 . 1 1 60 60 LYS N N 15 123.9 . . . . . . . 60 K N . 26557 1 187 . 1 1 62 62 GLN CA C 13 55.6 . . . . . . . 62 Q CA . 26557 1 188 . 1 1 62 62 GLN CB C 13 29.5 . . . . . . . 62 Q CB . 26557 1 189 . 1 1 63 63 VAL H H 1 8.37 . . . . . . . 63 V H . 26557 1 190 . 1 1 63 63 VAL CA C 13 62.2 . . . . . . . 63 V CA . 26557 1 191 . 1 1 63 63 VAL CB C 13 32.7 . . . . . . . 63 V CB . 26557 1 192 . 1 1 63 63 VAL N N 15 122.3 . . . . . . . 63 V N . 26557 1 193 . 1 1 64 64 THR H H 1 8.38 . . . . . . . 64 T H . 26557 1 194 . 1 1 64 64 THR CA C 13 62.1 . . . . . . . 64 T CA . 26557 1 195 . 1 1 64 64 THR CB C 13 69.9 . . . . . . . 64 T CB . 26557 1 196 . 1 1 64 64 THR N N 15 118.5 . . . . . . . 64 T N . 26557 1 197 . 1 1 65 65 ASN H H 1 8.59 . . . . . . . 65 N H . 26557 1 198 . 1 1 65 65 ASN CA C 13 53.0 . . . . . . . 65 N CA . 26557 1 199 . 1 1 65 65 ASN CB C 13 38.8 . . . . . . . 65 N CB . 26557 1 200 . 1 1 65 65 ASN N N 15 122.0 . . . . . . . 65 N N . 26557 1 201 . 1 1 66 66 VAL H H 1 8.33 . . . . . . . 66 V H . 26557 1 202 . 1 1 66 66 VAL CA C 13 62.7 . . . . . . . 66 V CA . 26557 1 203 . 1 1 66 66 VAL CB C 13 32.4 . . . . . . . 66 V CB . 26557 1 204 . 1 1 66 66 VAL N N 15 121.1 . . . . . . . 66 V N . 26557 1 205 . 1 1 67 67 GLY H H 1 8.64 . . . . . . . 67 G H . 26557 1 206 . 1 1 67 67 GLY CA C 13 45.2 . . . . . . . 67 G CA . 26557 1 207 . 1 1 67 67 GLY N N 15 112.9 . . . . . . . 67 G N . 26557 1 208 . 1 1 68 68 GLY H H 1 8.29 . . . . . . . 68 G H . 26557 1 209 . 1 1 68 68 GLY CA C 13 44.9 . . . . . . . 68 G CA . 26557 1 210 . 1 1 68 68 GLY N N 15 108.9 . . . . . . . 68 G N . 26557 1 211 . 1 1 69 69 ALA H H 1 8.23 . . . . . . . 69 A H . 26557 1 212 . 1 1 69 69 ALA CA C 13 52.2 . . . . . . . 69 A CA . 26557 1 213 . 1 1 69 69 ALA CB C 13 19.3 . . . . . . . 69 A CB . 26557 1 214 . 1 1 69 69 ALA N N 15 123.8 . . . . . . . 69 A N . 26557 1 215 . 1 1 70 70 VAL H H 1 8.32 . . . . . . . 70 V H . 26557 1 216 . 1 1 70 70 VAL CA C 13 62.3 . . . . . . . 70 V CA . 26557 1 217 . 1 1 70 70 VAL CB C 13 32.7 . . . . . . . 70 V CB . 26557 1 218 . 1 1 70 70 VAL N N 15 120.9 . . . . . . . 70 V N . 26557 1 219 . 1 1 71 71 VAL H H 1 8.50 . . . . . . . 71 V H . 26557 1 220 . 1 1 71 71 VAL CA C 13 62.1 . . . . . . . 71 V CA . 26557 1 221 . 1 1 71 71 VAL CB C 13 32.7 . . . . . . . 71 V CB . 26557 1 222 . 1 1 71 71 VAL N N 15 126.0 . . . . . . . 71 V N . 26557 1 223 . 1 1 72 72 THR H H 1 8.40 . . . . . . . 72 T H . 26557 1 224 . 1 1 72 72 THR CA C 13 61.9 . . . . . . . 72 T CA . 26557 1 225 . 1 1 72 72 THR CB C 13 69.8 . . . . . . . 72 T CB . 26557 1 226 . 1 1 72 72 THR N N 15 119.3 . . . . . . . 72 T N . 26557 1 227 . 1 1 73 73 GLY H H 1 8.51 . . . . . . . 73 G H . 26557 1 228 . 1 1 73 73 GLY CA C 13 45.1 . . . . . . . 73 G CA . 26557 1 229 . 1 1 73 73 GLY N N 15 111.5 . . . . . . . 73 G N . 26557 1 230 . 1 1 74 74 VAL H H 1 8.16 . . . . . . . 74 V H . 26557 1 231 . 1 1 74 74 VAL CA C 13 62.3 . . . . . . . 74 V CA . 26557 1 232 . 1 1 74 74 VAL CB C 13 32.8 . . . . . . . 74 V CB . 26557 1 233 . 1 1 74 74 VAL N N 15 119.9 . . . . . . . 74 V N . 26557 1 234 . 1 1 75 75 THR H H 1 8.39 . . . . . . . 75 T H . 26557 1 235 . 1 1 75 75 THR CA C 13 62.0 . . . . . . . 75 T CA . 26557 1 236 . 1 1 75 75 THR CB C 13 69.7 . . . . . . . 75 T CB . 26557 1 237 . 1 1 75 75 THR N N 15 119.6 . . . . . . . 75 T N . 26557 1 238 . 1 1 76 76 ALA H H 1 8.47 . . . . . . . 76 A H . 26557 1 239 . 1 1 76 76 ALA CA C 13 52.4 . . . . . . . 76 A CA . 26557 1 240 . 1 1 76 76 ALA CB C 13 19.2 . . . . . . . 76 A CB . 26557 1 241 . 1 1 76 76 ALA N N 15 127.7 . . . . . . . 76 A N . 26557 1 242 . 1 1 77 77 VAL H H 1 8.25 . . . . . . . 77 V H . 26557 1 243 . 1 1 77 77 VAL CA C 13 62.2 . . . . . . . 77 V CA . 26557 1 244 . 1 1 77 77 VAL CB C 13 32.8 . . . . . . . 77 V CB . 26557 1 245 . 1 1 77 77 VAL N N 15 120.5 . . . . . . . 77 V N . 26557 1 246 . 1 1 78 78 ALA H H 1 8.51 . . . . . . . 78 A H . 26557 1 247 . 1 1 78 78 ALA CA C 13 52.5 . . . . . . . 78 A CA . 26557 1 248 . 1 1 78 78 ALA CB C 13 19.0 . . . . . . . 78 A CB . 26557 1 249 . 1 1 78 78 ALA N N 15 128.5 . . . . . . . 78 A N . 26557 1 250 . 1 1 79 79 GLN H H 1 8.49 . . . . . . . 79 Q H . 26557 1 251 . 1 1 79 79 GLN CA C 13 55.5 . . . . . . . 79 Q CA . 26557 1 252 . 1 1 79 79 GLN CB C 13 29.6 . . . . . . . 79 Q CB . 26557 1 253 . 1 1 79 79 GLN N N 15 120.6 . . . . . . . 79 Q N . 26557 1 254 . 1 1 80 80 LYS H H 1 8.53 . . . . . . . 80 K H . 26557 1 255 . 1 1 80 80 LYS CA C 13 56.3 . . . . . . . 80 K CA . 26557 1 256 . 1 1 80 80 LYS CB C 13 33.1 . . . . . . . 80 K CB . 26557 1 257 . 1 1 80 80 LYS N N 15 123.6 . . . . . . . 80 K N . 26557 1 258 . 1 1 81 81 THR H H 1 8.38 . . . . . . . 81 T H . 26557 1 259 . 1 1 81 81 THR CA C 13 62.1 . . . . . . . 81 T CA . 26557 1 260 . 1 1 81 81 THR CB C 13 69.9 . . . . . . . 81 T CB . 26557 1 261 . 1 1 81 81 THR N N 15 117.4 . . . . . . . 81 T N . 26557 1 262 . 1 1 82 82 VAL H H 1 8.40 . . . . . . . 82 V H . 26557 1 263 . 1 1 82 82 VAL CA C 13 62.2 . . . . . . . 82 V CA . 26557 1 264 . 1 1 82 82 VAL CB C 13 32.8 . . . . . . . 82 V CB . 26557 1 265 . 1 1 82 82 VAL N N 15 123.5 . . . . . . . 82 V N . 26557 1 266 . 1 1 83 83 GLU H H 1 8.66 . . . . . . . 83 E H . 26557 1 267 . 1 1 83 83 GLU CA C 13 56.7 . . . . . . . 83 E CA . 26557 1 268 . 1 1 83 83 GLU CB C 13 30.2 . . . . . . . 83 E CB . 26557 1 269 . 1 1 83 83 GLU N N 15 125.6 . . . . . . . 83 E N . 26557 1 270 . 1 1 84 84 GLY H H 1 8.60 . . . . . . . 84 G H . 26557 1 271 . 1 1 84 84 GLY CA C 13 45.2 . . . . . . . 84 G CA . 26557 1 272 . 1 1 84 84 GLY N N 15 110.9 . . . . . . . 84 G N . 26557 1 273 . 1 1 85 85 ALA H H 1 8.33 . . . . . . . 85 A H . 26557 1 274 . 1 1 85 85 ALA CA C 13 52.8 . . . . . . . 85 A CA . 26557 1 275 . 1 1 85 85 ALA CB C 13 19.1 . . . . . . . 85 A CB . 26557 1 276 . 1 1 85 85 ALA N N 15 124.0 . . . . . . . 85 A N . 26557 1 277 . 1 1 86 86 GLY H H 1 8.57 . . . . . . . 86 G H . 26557 1 278 . 1 1 86 86 GLY CA C 13 45.1 . . . . . . . 86 G CA . 26557 1 279 . 1 1 86 86 GLY N N 15 108.3 . . . . . . . 86 G N . 26557 1 280 . 1 1 87 87 SER H H 1 8.33 . . . . . . . 87 S H . 26557 1 281 . 1 1 87 87 SER CA C 13 58.3 . . . . . . . 87 S CA . 26557 1 282 . 1 1 87 87 SER CB C 13 63.8 . . . . . . . 87 S CB . 26557 1 283 . 1 1 87 87 SER N N 15 115.6 . . . . . . . 87 S N . 26557 1 284 . 1 1 88 88 ILE H H 1 8.27 . . . . . . . 88 I H . 26557 1 285 . 1 1 88 88 ILE CA C 13 53.7 . . . . . . . 88 I CA . 26557 1 286 . 1 1 88 88 ILE CB C 13 46.2 . . . . . . . 88 I CB . 26557 1 287 . 1 1 88 88 ILE N N 15 123.0 . . . . . . . 88 I N . 26557 1 288 . 1 1 89 89 ALA H H 1 8.44 . . . . . . . 89 A H . 26557 1 289 . 1 1 89 89 ALA CA C 13 52.5 . . . . . . . 89 A CA . 26557 1 290 . 1 1 89 89 ALA CB C 13 19.1 . . . . . . . 89 A CB . 26557 1 291 . 1 1 89 89 ALA N N 15 128.4 . . . . . . . 89 A N . 26557 1 292 . 1 1 90 90 ALA H H 1 8.31 . . . . . . . 90 A H . 26557 1 293 . 1 1 90 90 ALA CA C 13 52.5 . . . . . . . 90 A CA . 26557 1 294 . 1 1 90 90 ALA CB C 13 19.1 . . . . . . . 90 A CB . 26557 1 295 . 1 1 90 90 ALA N N 15 123.6 . . . . . . . 90 A N . 26557 1 296 . 1 1 91 91 ALA H H 1 8.38 . . . . . . . 91 A H . 26557 1 297 . 1 1 91 91 ALA CA C 13 52.6 . . . . . . . 91 A CA . 26557 1 298 . 1 1 91 91 ALA CB C 13 19.1 . . . . . . . 91 A CB . 26557 1 299 . 1 1 91 91 ALA N N 15 123.7 . . . . . . . 91 A N . 26557 1 300 . 1 1 92 92 THR H H 1 8.19 . . . . . . . 92 T H . 26557 1 301 . 1 1 92 92 THR CA C 13 62.0 . . . . . . . 92 T CA . 26557 1 302 . 1 1 92 92 THR CB C 13 69.8 . . . . . . . 92 T CB . 26557 1 303 . 1 1 92 92 THR N N 15 113.0 . . . . . . . 92 T N . 26557 1 304 . 1 1 93 93 GLY H H 1 8.38 . . . . . . . 93 G H . 26557 1 305 . 1 1 93 93 GLY CA C 13 45.1 . . . . . . . 93 G CA . 26557 1 306 . 1 1 93 93 GLY N N 15 110.8 . . . . . . . 93 G N . 26557 1 307 . 1 1 94 94 PHE H H 1 8.16 . . . . . . . 94 F H . 26557 1 308 . 1 1 94 94 PHE CA C 13 57.8 . . . . . . . 94 F CA . 26557 1 309 . 1 1 94 94 PHE CB C 13 39.7 . . . . . . . 94 F CB . 26557 1 310 . 1 1 94 94 PHE N N 15 120.5 . . . . . . . 94 F N . 26557 1 311 . 1 1 95 95 VAL H H 1 8.13 . . . . . . . 95 V H . 26557 1 312 . 1 1 95 95 VAL CA C 13 62.0 . . . . . . . 95 V CA . 26557 1 313 . 1 1 95 95 VAL CB C 13 33.0 . . . . . . . 95 V CB . 26557 1 314 . 1 1 95 95 VAL N N 15 124.3 . . . . . . . 95 V N . 26557 1 315 . 1 1 96 96 LYS H H 1 8.48 . . . . . . . 96 K H . 26557 1 316 . 1 1 96 96 LYS CA C 13 56.4 . . . . . . . 96 K CA . 26557 1 317 . 1 1 96 96 LYS CB C 13 33.1 . . . . . . . 96 K CB . 26557 1 318 . 1 1 96 96 LYS N N 15 126.9 . . . . . . . 96 K N . 26557 1 319 . 1 1 97 97 LYS CB C 13 33.1 . . . . . . . 97 K CB . 26557 1 320 . 1 1 98 98 ASP H H 1 8.48 . . . . . . . 98 D H . 26557 1 321 . 1 1 98 98 ASP CA C 13 54.4 . . . . . . . 98 D CA . 26557 1 322 . 1 1 98 98 ASP CB C 13 41.0 . . . . . . . 98 D CB . 26557 1 323 . 1 1 98 98 ASP N N 15 121.6 . . . . . . . 98 D N . 26557 1 324 . 1 1 99 99 GLN H H 1 8.43 . . . . . . . 99 Q H . 26557 1 325 . 1 1 99 99 GLN CA C 13 55.6 . . . . . . . 99 Q CA . 26557 1 326 . 1 1 99 99 GLN CB C 13 29.4 . . . . . . . 99 Q CB . 26557 1 327 . 1 1 99 99 GLN N N 15 120.4 . . . . . . . 99 Q N . 26557 1 328 . 1 1 100 100 LEU H H 1 8.39 . . . . . . . 100 L H . 26557 1 329 . 1 1 100 100 LEU CA C 13 55.3 . . . . . . . 100 L CA . 26557 1 330 . 1 1 100 100 LEU CB C 13 42.1 . . . . . . . 100 L CB . 26557 1 331 . 1 1 100 100 LEU N N 15 123.0 . . . . . . . 100 L N . 26557 1 332 . 1 1 101 101 GLY H H 1 8.55 . . . . . . . 101 G H . 26557 1 333 . 1 1 101 101 GLY CA C 13 45.2 . . . . . . . 101 G CA . 26557 1 334 . 1 1 101 101 GLY N N 15 110.0 . . . . . . . 101 G N . 26557 1 335 . 1 1 102 102 LYS H H 1 8.28 . . . . . . . 102 K H . 26557 1 336 . 1 1 102 102 LYS CA C 13 56.1 . . . . . . . 102 K CA . 26557 1 337 . 1 1 102 102 LYS CB C 13 33.1 . . . . . . . 102 K CB . 26557 1 338 . 1 1 102 102 LYS N N 15 120.9 . . . . . . . 102 K N . 26557 1 339 . 1 1 103 103 ASN H H 1 8.70 . . . . . . . 103 N H . 26557 1 340 . 1 1 103 103 ASN CA C 13 53.2 . . . . . . . 103 N CA . 26557 1 341 . 1 1 103 103 ASN CB C 13 38.6 . . . . . . . 103 N CB . 26557 1 342 . 1 1 103 103 ASN N N 15 120.1 . . . . . . . 103 N N . 26557 1 343 . 1 1 104 104 GLU H H 1 8.55 . . . . . . . 104 E H . 26557 1 344 . 1 1 104 104 GLU CA C 13 56.6 . . . . . . . 104 E CA . 26557 1 345 . 1 1 104 104 GLU CB C 13 30.2 . . . . . . . 104 E CB . 26557 1 346 . 1 1 104 104 GLU N N 15 121.5 . . . . . . . 104 E N . 26557 1 347 . 1 1 106 106 GLY CA C 13 44.9 . . . . . . . 106 G CA . 26557 1 348 . 1 1 107 107 ALA H H 1 8.17 . . . . . . . 107 A H . 26557 1 349 . 1 1 107 107 ALA CA C 13 50.4 . . . . . . . 107 A CA . 26557 1 350 . 1 1 107 107 ALA CB C 13 18.1 . . . . . . . 107 A CB . 26557 1 351 . 1 1 107 107 ALA N N 15 125.0 . . . . . . . 107 A N . 26557 1 352 . 1 1 108 108 PRO CA C 13 63.0 . . . . . . . 108 P CA . 26557 1 353 . 1 1 108 108 PRO CB C 13 32.0 . . . . . . . 108 P CB . 26557 1 354 . 1 1 109 109 GLN H H 1 8.67 . . . . . . . 109 Q H . 26557 1 355 . 1 1 109 109 GLN CA C 13 55.6 . . . . . . . 109 Q CA . 26557 1 356 . 1 1 109 109 GLN CB C 13 29.7 . . . . . . . 109 Q CB . 26557 1 357 . 1 1 109 109 GLN N N 15 121.5 . . . . . . . 109 Q N . 26557 1 358 . 1 1 110 110 GLU H H 1 8.61 . . . . . . . 110 E H . 26557 1 359 . 1 1 110 110 GLU CA C 13 56.6 . . . . . . . 110 E CA . 26557 1 360 . 1 1 110 110 GLU CB C 13 30.4 . . . . . . . 110 E CB . 26557 1 361 . 1 1 110 110 GLU N N 15 122.9 . . . . . . . 110 E N . 26557 1 362 . 1 1 111 111 GLY H H 1 8.56 . . . . . . . 111 G H . 26557 1 363 . 1 1 111 111 GLY CA C 13 45.2 . . . . . . . 111 G CA . 26557 1 364 . 1 1 111 111 GLY N N 15 110.4 . . . . . . . 111 G N . 26557 1 365 . 1 1 112 112 ILE H H 1 8.09 . . . . . . . 112 I H . 26557 1 366 . 1 1 112 112 ILE CA C 13 60.8 . . . . . . . 112 I CA . 26557 1 367 . 1 1 112 112 ILE CB C 13 38.6 . . . . . . . 112 I CB . 26557 1 368 . 1 1 112 112 ILE N N 15 120.3 . . . . . . . 112 I N . 26557 1 369 . 1 1 113 113 LEU H H 1 8.51 . . . . . . . 113 L H . 26557 1 370 . 1 1 113 113 LEU CA C 13 54.9 . . . . . . . 113 L CA . 26557 1 371 . 1 1 113 113 LEU CB C 13 42.3 . . . . . . . 113 L CB . 26557 1 372 . 1 1 113 113 LEU N N 15 127.5 . . . . . . . 113 L N . 26557 1 373 . 1 1 114 114 GLU H H 1 8.51 . . . . . . . 114 E H . 26557 1 374 . 1 1 114 114 GLU CA C 13 56.3 . . . . . . . 114 E CA . 26557 1 375 . 1 1 114 114 GLU CB C 13 30.4 . . . . . . . 114 E CB . 26557 1 376 . 1 1 114 114 GLU N N 15 122.5 . . . . . . . 114 E N . 26557 1 377 . 1 1 115 115 ASP H H 1 8.44 . . . . . . . 115 D H . 26557 1 378 . 1 1 115 115 ASP CA C 13 54.2 . . . . . . . 115 D CA . 26557 1 379 . 1 1 115 115 ASP CB C 13 41.0 . . . . . . . 115 D CB . 26557 1 380 . 1 1 115 115 ASP N N 15 121.7 . . . . . . . 115 D N . 26557 1 381 . 1 1 116 116 MET H H 1 8.37 . . . . . . . 116 M H . 26557 1 382 . 1 1 116 116 MET CA C 13 53.1 . . . . . . . 116 M CA . 26557 1 383 . 1 1 116 116 MET CB C 13 32.6 . . . . . . . 116 M CB . 26557 1 384 . 1 1 116 116 MET N N 15 122.3 . . . . . . . 116 M N . 26557 1 385 . 1 1 117 117 PRO CA C 13 62.8 . . . . . . . 117 P CA . 26557 1 386 . 1 1 117 117 PRO CB C 13 32.1 . . . . . . . 117 P CB . 26557 1 387 . 1 1 118 118 VAL H H 1 8.40 . . . . . . . 118 V H . 26557 1 388 . 1 1 118 118 VAL CA C 13 61.8 . . . . . . . 118 V CA . 26557 1 389 . 1 1 118 118 VAL CB C 13 33.0 . . . . . . . 118 V CB . 26557 1 390 . 1 1 118 118 VAL N N 15 121.2 . . . . . . . 118 V N . 26557 1 391 . 1 1 119 119 ASP H H 1 8.63 . . . . . . . 119 D H . 26557 1 392 . 1 1 119 119 ASP CA C 13 52.1 . . . . . . . 119 D CA . 26557 1 393 . 1 1 119 119 ASP CB C 13 40.9 . . . . . . . 119 D CB . 26557 1 394 . 1 1 119 119 ASP N N 15 126.5 . . . . . . . 119 D N . 26557 1 395 . 1 1 120 120 PRO C C 13 32.1 . . . . . . . 120 P C . 26557 1 396 . 1 1 120 120 PRO CA C 13 63.3 . . . . . . . 120 P CA . 26557 1 397 . 1 1 121 121 ASP H H 1 8.45 . . . . . . . 121 D H . 26557 1 398 . 1 1 121 121 ASP CA C 13 54.4 . . . . . . . 121 D CA . 26557 1 399 . 1 1 121 121 ASP CB C 13 40.8 . . . . . . . 121 D CB . 26557 1 400 . 1 1 121 121 ASP N N 15 119.6 . . . . . . . 121 D N . 26557 1 401 . 1 1 122 122 ASN H H 1 8.20 . . . . . . . 122 N H . 26557 1 402 . 1 1 122 122 ASN CA C 13 53.4 . . . . . . . 122 N CA . 26557 1 403 . 1 1 122 122 ASN CB C 13 39.3 . . . . . . . 122 N CB . 26557 1 404 . 1 1 122 122 ASN N N 15 119.3 . . . . . . . 122 N N . 26557 1 405 . 1 1 123 123 GLU H H 1 8.43 . . . . . . . 123 E H . 26557 1 406 . 1 1 123 123 GLU CA C 13 56.7 . . . . . . . 123 E CA . 26557 1 407 . 1 1 123 123 GLU CB C 13 30.1 . . . . . . . 123 E CB . 26557 1 408 . 1 1 123 123 GLU N N 15 121.3 . . . . . . . 123 E N . 26557 1 409 . 1 1 124 124 ALA H H 1 8.30 . . . . . . . 124 A H . 26557 1 410 . 1 1 124 124 ALA CA C 13 52.2 . . . . . . . 124 A CA . 26557 1 411 . 1 1 124 124 ALA CB C 13 19.1 . . . . . . . 124 A CB . 26557 1 412 . 1 1 124 124 ALA N N 15 124.8 . . . . . . . 124 A N . 26557 1 413 . 1 1 125 125 TYR H H 1 8.14 . . . . . . . 125 Y H . 26557 1 414 . 1 1 125 125 TYR CA C 13 57.6 . . . . . . . 125 Y CA . 26557 1 415 . 1 1 125 125 TYR CB C 13 39.1 . . . . . . . 125 Y CB . 26557 1 416 . 1 1 125 125 TYR N N 15 120.3 . . . . . . . 125 Y N . 26557 1 417 . 1 1 126 126 GLU H H 1 8.22 . . . . . . . 126 E H . 26557 1 418 . 1 1 126 126 GLU CA C 13 55.5 . . . . . . . 126 E CA . 26557 1 419 . 1 1 126 126 GLU CB C 13 30.8 . . . . . . . 126 E CB . 26557 1 420 . 1 1 126 126 GLU N N 15 124.2 . . . . . . . 126 E N . 26557 1 421 . 1 1 127 127 MET H H 1 8.52 . . . . . . . 127 M H . 26557 1 422 . 1 1 127 127 MET CA C 13 56.5 . . . . . . . 127 M CA . 26557 1 423 . 1 1 127 127 MET CB C 13 32.8 . . . . . . . 127 M CB . 26557 1 424 . 1 1 127 127 MET N N 15 124.2 . . . . . . . 127 M N . 26557 1 425 . 1 1 128 128 PRO CA C 13 62.9 . . . . . . . 128 P CA . 26557 1 426 . 1 1 128 128 PRO CB C 13 32.2 . . . . . . . 128 P CB . 26557 1 427 . 1 1 128 128 PRO N N 15 122.2 . . . . . . . 128 P N . 26557 1 428 . 1 1 129 129 SER H H 1 8.59 . . . . . . . 129 S H . 26557 1 429 . 1 1 129 129 SER CA C 13 58.2 . . . . . . . 129 S CA . 26557 1 430 . 1 1 129 129 SER CB C 13 63.8 . . . . . . . 129 S CB . 26557 1 431 . 1 1 129 129 SER N N 15 117.0 . . . . . . . 129 S N . 26557 1 432 . 1 1 130 130 GLU H H 1 8.67 . . . . . . . 130 E H . 26557 1 433 . 1 1 130 130 GLU CA C 13 56.3 . . . . . . . 130 E CA . 26557 1 434 . 1 1 130 130 GLU CB C 13 30.3 . . . . . . . 130 E CB . 26557 1 435 . 1 1 130 130 GLU N N 15 123.4 . . . . . . . 130 E N . 26557 1 436 . 1 1 131 131 GLU CA C 13 56.8 . . . . . . . 131 E CA . 26557 1 437 . 1 1 131 131 GLU CB C 13 30.2 . . . . . . . 131 E CB . 26557 1 438 . 1 1 132 132 GLY H H 1 8.50 . . . . . . . 132 G H . 26557 1 439 . 1 1 132 132 GLY CA C 13 45.1 . . . . . . . 132 G CA . 26557 1 440 . 1 1 132 132 GLY N N 15 110.2 . . . . . . . 132 G N . 26557 1 441 . 1 1 134 134 GLN H H 1 8.28 . . . . . . . 134 Q H . 26557 1 442 . 1 1 134 134 GLN CA C 13 55.2 . . . . . . . 134 Q CA . 26557 1 443 . 1 1 134 134 GLN CB C 13 29.9 . . . . . . . 134 Q CB . 26557 1 444 . 1 1 134 134 GLN N N 15 123.0 . . . . . . . 134 Q N . 26557 1 445 . 1 1 135 135 ASP H H 1 8.31 . . . . . . . 135 D H . 26557 1 446 . 1 1 135 135 ASP CA C 13 54.2 . . . . . . . 135 D CA . 26557 1 447 . 1 1 135 135 ASP CB C 13 41.1 . . . . . . . 135 D CB . 26557 1 448 . 1 1 135 135 ASP N N 15 122.0 . . . . . . . 135 D N . 26557 1 449 . 1 1 136 136 TYR H H 1 8.14 . . . . . . . 136 Y H . 26557 1 450 . 1 1 136 136 TYR CA C 13 57.5 . . . . . . . 136 Y CA . 26557 1 451 . 1 1 136 136 TYR CB C 13 39.1 . . . . . . . 136 Y CB . 26557 1 452 . 1 1 136 136 TYR N N 15 120.7 . . . . . . . 136 Y N . 26557 1 453 . 1 1 137 137 GLU H H 1 8.35 . . . . . . . 137 E H . 26557 1 454 . 1 1 137 137 GLU CA C 13 53.5 . . . . . . . 137 E CA . 26557 1 455 . 1 1 137 137 GLU CB C 13 30.2 . . . . . . . 137 E CB . 26557 1 456 . 1 1 137 137 GLU N N 15 125.6 . . . . . . . 137 E N . 26557 1 457 . 1 1 139 139 GLU H H 1 8.60 . . . . . . . 139 E H . 26557 1 458 . 1 1 139 139 GLU CA C 13 56.5 . . . . . . . 139 E CA . 26557 1 459 . 1 1 139 139 GLU CB C 13 30.3 . . . . . . . 139 E CB . 26557 1 460 . 1 1 139 139 GLU N N 15 121.8 . . . . . . . 139 E N . 26557 1 461 . 1 1 140 140 ALA H H 1 8.10 . . . . . . . 140 A H . 26557 1 462 . 1 1 140 140 ALA CA C 13 20.1 . . . . . . . 140 A CA . 26557 1 463 . 1 1 140 140 ALA CB C 13 53.8 . . . . . . . 140 A CB . 26557 1 464 . 1 1 140 140 ALA N N 15 131.2 . . . . . . . 140 A N . 26557 1 stop_ save_