data_25325 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25325 _Entry.Title ; NMR Chemical Shifts of the hybrid protein Beta-Synuclien HC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-11-10 _Entry.Accession_date 2014-11-10 _Entry.Last_release_date 2015-09-03 _Entry.Original_release_date 2015-09-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Chemical shifts of the hybrid intrinsically disorder protein Beta-HC. The construct Beta-HC incorporates residues 71-82 of the non-Beta-amylioid component region of alpha-synuclein, which is absent in the sequence of beta-synculein. ; _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.Entry_ID 1 Jane Allison . R. . 25325 2 Robert Rivers . C. . 25325 3 John Christodoulou . . . 25325 4 Michele Vendruscolo . . . 25325 5 Christopher Dobson . M. . 25325 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry, Cambridge University' . 25325 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25325 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 260 25325 '15N chemical shifts' 133 25325 '1H chemical shifts' 133 25325 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 . . 2015-09-03 . original BMRB . 25325 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25325 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A relationship between the transient structure in the monomeric state and the aggregation propensities ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 Jane Allison . R. . 25325 1 2 Robert Rivers . C. . 25325 1 3 John Christodoulou . C. . 25325 1 4 Michele Vendruscolo . . . 25325 1 5 Christopher Dobson . M. . 25325 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25325 _Assembly.ID 1 _Assembly.Name 'Protein Hybrid Beta-Synuclien HC' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15372.12 _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 'Beta-synuclein HC' 1 $beta-synuclein_HC A . yes native no no . . . 25325 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-synuclein_HC _Entity.Sf_category entity _Entity.Sf_framecode beta-synuclein_HC _Entity.Entry_ID 25325 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta-synuclein_HC _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 ; MDVFMKGLSMAKEGVVAAAE KTKQGVTEAAEKTKEGVLYV GSKTREGVVQGVASVAEKTK EQASHLGGAVFSGVTAVAQK TVEGAGNIAAATGLVKREEF PTDLKPEEVAQEAAEEPLIE PLMEPEGESYEDPPQEEYQE YEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 145 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25325 1 2 2 ASP . 25325 1 3 3 VAL . 25325 1 4 4 PHE . 25325 1 5 5 MET . 25325 1 6 6 LYS . 25325 1 7 7 GLY . 25325 1 8 8 LEU . 25325 1 9 9 SER . 25325 1 10 10 MET . 25325 1 11 11 ALA . 25325 1 12 12 LYS . 25325 1 13 13 GLU . 25325 1 14 14 GLY . 25325 1 15 15 VAL . 25325 1 16 16 VAL . 25325 1 17 17 ALA . 25325 1 18 18 ALA . 25325 1 19 19 ALA . 25325 1 20 20 GLU . 25325 1 21 21 LYS . 25325 1 22 22 THR . 25325 1 23 23 LYS . 25325 1 24 24 GLN . 25325 1 25 25 GLY . 25325 1 26 26 VAL . 25325 1 27 27 THR . 25325 1 28 28 GLU . 25325 1 29 29 ALA . 25325 1 30 30 ALA . 25325 1 31 31 GLU . 25325 1 32 32 LYS . 25325 1 33 33 THR . 25325 1 34 34 LYS . 25325 1 35 35 GLU . 25325 1 36 36 GLY . 25325 1 37 37 VAL . 25325 1 38 38 LEU . 25325 1 39 39 TYR . 25325 1 40 40 VAL . 25325 1 41 41 GLY . 25325 1 42 42 SER . 25325 1 43 43 LYS . 25325 1 44 44 THR . 25325 1 45 45 ARG . 25325 1 46 46 GLU . 25325 1 47 47 GLY . 25325 1 48 48 VAL . 25325 1 49 49 VAL . 25325 1 50 50 GLN . 25325 1 51 51 GLY . 25325 1 52 52 VAL . 25325 1 53 53 ALA . 25325 1 54 54 SER . 25325 1 55 55 VAL . 25325 1 56 56 ALA . 25325 1 57 57 GLU . 25325 1 58 58 LYS . 25325 1 59 59 THR . 25325 1 60 60 LYS . 25325 1 61 61 GLU . 25325 1 62 62 GLN . 25325 1 63 63 ALA . 25325 1 64 64 SER . 25325 1 65 65 HIS . 25325 1 66 66 LEU . 25325 1 67 67 GLY . 25325 1 68 68 GLY . 25325 1 69 69 ALA . 25325 1 70 70 VAL . 25325 1 71 71 PHE . 25325 1 72 72 SER . 25325 1 73 73 GLY . 25325 1 74 74 VAL . 25325 1 75 75 THR . 25325 1 76 76 ALA . 25325 1 77 77 VAL . 25325 1 78 78 ALA . 25325 1 79 79 GLN . 25325 1 80 80 LYS . 25325 1 81 81 THR . 25325 1 82 82 VAL . 25325 1 83 83 GLU . 25325 1 84 84 GLY . 25325 1 85 85 ALA . 25325 1 86 86 GLY . 25325 1 87 87 ASN . 25325 1 88 88 ILE . 25325 1 89 89 ALA . 25325 1 90 90 ALA . 25325 1 91 91 ALA . 25325 1 92 92 THR . 25325 1 93 93 GLY . 25325 1 94 94 LEU . 25325 1 95 95 VAL . 25325 1 96 96 LYS . 25325 1 97 97 ARG . 25325 1 98 98 GLU . 25325 1 99 99 GLU . 25325 1 100 100 PHE . 25325 1 101 101 PRO . 25325 1 102 102 THR . 25325 1 103 103 ASP . 25325 1 104 104 LEU . 25325 1 105 105 LYS . 25325 1 106 106 PRO . 25325 1 107 107 GLU . 25325 1 108 108 GLU . 25325 1 109 109 VAL . 25325 1 110 110 ALA . 25325 1 111 111 GLN . 25325 1 112 112 GLU . 25325 1 113 113 ALA . 25325 1 114 114 ALA . 25325 1 115 115 GLU . 25325 1 116 116 GLU . 25325 1 117 117 PRO . 25325 1 118 118 LEU . 25325 1 119 119 ILE . 25325 1 120 120 GLU . 25325 1 121 121 PRO . 25325 1 122 122 LEU . 25325 1 123 123 MET . 25325 1 124 124 GLU . 25325 1 125 125 PRO . 25325 1 126 126 GLU . 25325 1 127 127 GLY . 25325 1 128 128 GLU . 25325 1 129 129 SER . 25325 1 130 130 TYR . 25325 1 131 131 GLU . 25325 1 132 132 ASP . 25325 1 133 133 PRO . 25325 1 134 134 PRO . 25325 1 135 135 GLN . 25325 1 136 136 GLU . 25325 1 137 137 GLU . 25325 1 138 138 TYR . 25325 1 139 139 GLN . 25325 1 140 140 GLU . 25325 1 141 141 TYR . 25325 1 142 142 GLU . 25325 1 143 143 PRO . 25325 1 144 144 GLU . 25325 1 145 145 ALA . 25325 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 25325 1 . ASP 2 2 25325 1 . VAL 3 3 25325 1 . PHE 4 4 25325 1 . MET 5 5 25325 1 . LYS 6 6 25325 1 . GLY 7 7 25325 1 . LEU 8 8 25325 1 . SER 9 9 25325 1 . MET 10 10 25325 1 . ALA 11 11 25325 1 . LYS 12 12 25325 1 . GLU 13 13 25325 1 . GLY 14 14 25325 1 . VAL 15 15 25325 1 . VAL 16 16 25325 1 . ALA 17 17 25325 1 . ALA 18 18 25325 1 . ALA 19 19 25325 1 . GLU 20 20 25325 1 . LYS 21 21 25325 1 . THR 22 22 25325 1 . LYS 23 23 25325 1 . GLN 24 24 25325 1 . GLY 25 25 25325 1 . VAL 26 26 25325 1 . THR 27 27 25325 1 . GLU 28 28 25325 1 . ALA 29 29 25325 1 . ALA 30 30 25325 1 . GLU 31 31 25325 1 . LYS 32 32 25325 1 . THR 33 33 25325 1 . LYS 34 34 25325 1 . GLU 35 35 25325 1 . GLY 36 36 25325 1 . VAL 37 37 25325 1 . LEU 38 38 25325 1 . TYR 39 39 25325 1 . VAL 40 40 25325 1 . GLY 41 41 25325 1 . SER 42 42 25325 1 . LYS 43 43 25325 1 . THR 44 44 25325 1 . ARG 45 45 25325 1 . GLU 46 46 25325 1 . GLY 47 47 25325 1 . VAL 48 48 25325 1 . VAL 49 49 25325 1 . GLN 50 50 25325 1 . GLY 51 51 25325 1 . VAL 52 52 25325 1 . ALA 53 53 25325 1 . SER 54 54 25325 1 . VAL 55 55 25325 1 . ALA 56 56 25325 1 . GLU 57 57 25325 1 . LYS 58 58 25325 1 . THR 59 59 25325 1 . LYS 60 60 25325 1 . GLU 61 61 25325 1 . GLN 62 62 25325 1 . ALA 63 63 25325 1 . SER 64 64 25325 1 . HIS 65 65 25325 1 . LEU 66 66 25325 1 . GLY 67 67 25325 1 . GLY 68 68 25325 1 . ALA 69 69 25325 1 . VAL 70 70 25325 1 . PHE 71 71 25325 1 . SER 72 72 25325 1 . GLY 73 73 25325 1 . VAL 74 74 25325 1 . THR 75 75 25325 1 . ALA 76 76 25325 1 . VAL 77 77 25325 1 . ALA 78 78 25325 1 . GLN 79 79 25325 1 . LYS 80 80 25325 1 . THR 81 81 25325 1 . VAL 82 82 25325 1 . GLU 83 83 25325 1 . GLY 84 84 25325 1 . ALA 85 85 25325 1 . GLY 86 86 25325 1 . ASN 87 87 25325 1 . ILE 88 88 25325 1 . ALA 89 89 25325 1 . ALA 90 90 25325 1 . ALA 91 91 25325 1 . THR 92 92 25325 1 . GLY 93 93 25325 1 . LEU 94 94 25325 1 . VAL 95 95 25325 1 . LYS 96 96 25325 1 . ARG 97 97 25325 1 . GLU 98 98 25325 1 . GLU 99 99 25325 1 . PHE 100 100 25325 1 . PRO 101 101 25325 1 . THR 102 102 25325 1 . ASP 103 103 25325 1 . LEU 104 104 25325 1 . LYS 105 105 25325 1 . PRO 106 106 25325 1 . GLU 107 107 25325 1 . GLU 108 108 25325 1 . VAL 109 109 25325 1 . ALA 110 110 25325 1 . GLN 111 111 25325 1 . GLU 112 112 25325 1 . ALA 113 113 25325 1 . ALA 114 114 25325 1 . GLU 115 115 25325 1 . GLU 116 116 25325 1 . PRO 117 117 25325 1 . LEU 118 118 25325 1 . ILE 119 119 25325 1 . GLU 120 120 25325 1 . PRO 121 121 25325 1 . LEU 122 122 25325 1 . MET 123 123 25325 1 . GLU 124 124 25325 1 . PRO 125 125 25325 1 . GLU 126 126 25325 1 . GLY 127 127 25325 1 . GLU 128 128 25325 1 . SER 129 129 25325 1 . TYR 130 130 25325 1 . GLU 131 131 25325 1 . ASP 132 132 25325 1 . PRO 133 133 25325 1 . PRO 134 134 25325 1 . GLN 135 135 25325 1 . GLU 136 136 25325 1 . GLU 137 137 25325 1 . TYR 138 138 25325 1 . GLN 139 139 25325 1 . GLU 140 140 25325 1 . TYR 141 141 25325 1 . GLU 142 142 25325 1 . PRO 143 143 25325 1 . GLU 144 144 25325 1 . ALA 145 145 25325 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 25325 _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 $beta-synuclein_HC . . 'no natural source' . 'Hybrid protein not naturally found' . . . . . . . . . . . . . . . . . . . . 25325 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 25325 _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 $beta-synuclein_HC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . T9 . . . 25325 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 25325 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.4, 100 mM NaCl, 10mM Phosphate Buffer' _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 'beta-synuclein HC' '[U-99% 13C; U-99% 15N]' . . 1 $beta-synuclein_HC . . 150 . . uM . . . . 25325 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 25325 1 3 'Phosphate Buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 25325 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25325 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25325 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 25325 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; E. coli growth M9 minimal medium with 1 g/L 15NH4Cl and 3.5 g/L 13C-glucose/12C-glucose as the sole nitrogen and carbon sources respectively ; 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' 100 . mM 25325 1 pH 7.4 . pH 25325 1 pressure 1 . atm 25325 1 temperature 283 . K 25325 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25325 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.114 _Software.Details 'Sparky was used for the assignment and comparison of the HSQC versus that of alpha and beta-synuclein' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25325 1 Goddard . . 25325 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25325 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25325 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25325 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 25325 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 25325 _Experiment_list.ID 1 _Experiment_list.Details ; Backbone assignment was completed on the Beta-HC hybrid protein in which the hydrophobic core of alpha-synuclein were added to beta-synculein. ; 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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25325 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25325 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25325 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 25325 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO 'methyl protons' . . . . ppm 2.500 external direct 1.0 . . . . . . . . . 25325 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 25325 _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 '3D CBCA(CO)NH' . . . 25325 1 2 '3D HNCO' . . . 25325 1 3 '2D 1H-15N HSQC' . . . 25325 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 H H 1 8.228 . . 1 . . . . 2 ASP H . 25325 1 2 . 1 1 2 2 ASP C C 13 175.995 . . 1 . . . . 2 ASP C . 25325 1 3 . 1 1 2 2 ASP CA C 13 54.092 . . 1 . . . . 2 ASP CA . 25325 1 4 . 1 1 2 2 ASP N N 15 122.076 . . 1 . . . . 2 ASP N . 25325 1 5 . 1 1 3 3 VAL H H 1 8.107 . . 1 . . . . 3 VAL H . 25325 1 6 . 1 1 3 3 VAL C C 13 176.479 . . 5 . . . . 3 VAL C . 25325 1 7 . 1 1 3 3 VAL CA C 13 62.443 . . 1 . . . . 3 VAL CA . 25325 1 8 . 1 1 3 3 VAL N N 15 120.002 . . 1 . . . . 3 VAL N . 25325 1 9 . 1 1 4 4 PHE H H 1 8.275 . . 1 . . . . 4 PHE H . 25325 1 10 . 1 1 4 4 PHE C C 13 175.877 . . 1 . . . . 4 PHE C . 25325 1 11 . 1 1 4 4 PHE CA C 13 57.759 . . 5 . . . . 4 PHE CA . 25325 1 12 . 1 1 4 4 PHE N N 15 122.924 . . 1 . . . . 4 PHE N . 25325 1 13 . 1 1 5 5 MET H H 1 8.106 . . 1 . . . . 5 MET H . 25325 1 14 . 1 1 5 5 MET C C 13 175.939 . . 1 . . . . 5 MET C . 25325 1 15 . 1 1 5 5 MET N N 15 121.855 . . 1 . . . . 5 MET N . 25325 1 16 . 1 1 6 6 LYS H H 1 8.214 . . 1 . . . . 6 LYS H . 25325 1 17 . 1 1 6 6 LYS C C 13 177.17 . . 1 . . . . 6 LYS C . 25325 1 18 . 1 1 6 6 LYS CA C 13 56.78 . . 1 . . . . 6 LYS CA . 25325 1 19 . 1 1 6 6 LYS N N 15 123.163 . . 1 . . . . 6 LYS N . 25325 1 20 . 1 1 7 7 GLY H H 1 8.282 . . 1 . . . . 7 GLY H . 25325 1 21 . 1 1 7 7 GLY CA C 13 44.96 . . 5 . . . . 7 GLY CA . 25325 1 22 . 1 1 7 7 GLY N N 15 109.475 . . 1 . . . . 7 GLY N . 25325 1 23 . 1 1 8 8 LEU H H 1 7.933 . . 1 . . . . 8 LEU H . 25325 1 24 . 1 1 8 8 LEU C C 13 177.706 . . 1 . . . . 8 LEU C . 25325 1 25 . 1 1 8 8 LEU CA C 13 55.045 . . 1 . . . . 8 LEU CA . 25325 1 26 . 1 1 8 8 LEU N N 15 121.293 . . 1 . . . . 8 LEU N . 25325 1 27 . 1 1 9 9 SER H H 1 8.217 . . 1 . . . . 9 SER H . 25325 1 28 . 1 1 9 9 SER N N 15 116.09 . . 1 . . . . 9 SER N . 25325 1 29 . 1 1 10 10 MET C C 13 176.007 . . 1 . . . . 10 MET C . 25325 1 30 . 1 1 10 10 MET CA C 13 55.162 . . 1 . . . . 10 MET CA . 25325 1 31 . 1 1 11 11 ALA H H 1 8.133 . . 1 . . . . 11 ALA H . 25325 1 32 . 1 1 11 11 ALA C C 13 177.764 . . 1 . . . . 11 ALA C . 25325 1 33 . 1 1 11 11 ALA CA C 13 52.416 . . 1 . . . . 11 ALA CA . 25325 1 34 . 1 1 11 11 ALA N N 15 124.902 . . 1 . . . . 11 ALA N . 25325 1 35 . 1 1 12 12 LYS H H 1 8.228 . . 1 . . . . 12 LYS H . 25325 1 36 . 1 1 12 12 LYS C C 13 177.053 . . 5 . . . . 12 LYS C . 25325 1 37 . 1 1 12 12 LYS CA C 13 56.344 . . 5 . . . . 12 LYS CA . 25325 1 38 . 1 1 12 12 LYS N N 15 120.73 . . 1 . . . . 12 LYS N . 25325 1 39 . 1 1 13 13 GLU H H 1 8.289 . . 5 . . . . 13 GLU H . 25325 1 40 . 1 1 13 13 GLU C C 13 176.932 . . 1 . . . . 13 GLU C . 25325 1 41 . 1 1 13 13 GLU CA C 13 56.284 . . 1 . . . . 13 GLU CA . 25325 1 42 . 1 1 13 13 GLU N N 15 121.448 . . 5 . . . . 13 GLU N . 25325 1 43 . 1 1 14 14 GLY H H 1 8.332 . . 5 . . . . 14 GLY H . 25325 1 44 . 1 1 14 14 GLY CA C 13 44.959 . . 1 . . . . 14 GLY CA . 25325 1 45 . 1 1 14 14 GLY N N 15 109.832 . . 5 . . . . 14 GLY N . 25325 1 46 . 1 1 15 15 VAL H H 1 7.817 . . 1 . . . . 15 VAL H . 25325 1 47 . 1 1 15 15 VAL C C 13 176.279 . . 1 . . . . 15 VAL C . 25325 1 48 . 1 1 15 15 VAL CA C 13 62.135 . . 1 . . . . 15 VAL CA . 25325 1 49 . 1 1 15 15 VAL N N 15 119.633 . . 1 . . . . 15 VAL N . 25325 1 50 . 1 1 16 16 VAL H H 1 8.177 . . 1 . . . . 16 VAL H . 25325 1 51 . 1 1 16 16 VAL C C 13 176.119 . . 5 . . . . 16 VAL C . 25325 1 52 . 1 1 16 16 VAL CA C 13 62.11 . . 5 . . . . 16 VAL CA . 25325 1 53 . 1 1 16 16 VAL N N 15 124.958 . . 1 . . . . 16 VAL N . 25325 1 54 . 1 1 17 17 ALA H H 1 8.241 . . 5 . . . . 17 ALA H . 25325 1 55 . 1 1 17 17 ALA C C 13 177.869 . . 1 . . . . 17 ALA C . 25325 1 56 . 1 1 17 17 ALA CA C 13 52.566 . . 1 . . . . 17 ALA CA . 25325 1 57 . 1 1 17 17 ALA N N 15 127.082 . . 5 . . . . 17 ALA N . 25325 1 58 . 1 1 18 18 ALA H H 1 8.158 . . 1 . . . . 18 ALA H . 25325 1 59 . 1 1 18 18 ALA C C 13 177.648 . . 1 . . . . 18 ALA C . 25325 1 60 . 1 1 18 18 ALA CA C 13 52.384 . . 1 . . . . 18 ALA CA . 25325 1 61 . 1 1 18 18 ALA N N 15 122.838 . . 1 . . . . 18 ALA N . 25325 1 62 . 1 1 19 19 ALA H H 1 8.196 . . 1 . . . . 19 ALA H . 25325 1 63 . 1 1 19 19 ALA C C 13 178.156 . . 5 . . . . 19 ALA C . 25325 1 64 . 1 1 19 19 ALA CA C 13 52.568 . . 5 . . . . 19 ALA CA . 25325 1 65 . 1 1 19 19 ALA N N 15 123.38 . . 1 . . . . 19 ALA N . 25325 1 66 . 1 1 20 20 GLU H H 1 8.227 . . 5 . . . . 20 GLU H . 25325 1 67 . 1 1 20 20 GLU C C 13 176.741 . . 1 . . . . 20 GLU C . 25325 1 68 . 1 1 20 20 GLU CA C 13 56.544 . . 1 . . . . 20 GLU CA . 25325 1 69 . 1 1 20 20 GLU N N 15 119.648 . . 5 . . . . 20 GLU N . 25325 1 70 . 1 1 21 21 LYS H H 1 8.203 . . 1 . . . . 21 LYS H . 25325 1 71 . 1 1 21 21 LYS C C 13 177.093 . . 1 . . . . 21 LYS C . 25325 1 72 . 1 1 21 21 LYS CA C 13 56.386 . . 1 . . . . 21 LYS CA . 25325 1 73 . 1 1 21 21 LYS N N 15 121.948 . . 1 . . . . 21 LYS N . 25325 1 74 . 1 1 22 22 THR H H 1 8.019 . . 1 . . . . 22 THR H . 25325 1 75 . 1 1 22 22 THR C C 13 175.944 . . 1 . . . . 22 THR C . 25325 1 76 . 1 1 22 22 THR CA C 13 62.2251 . . 1 . . . . 22 THR CA . 25325 1 77 . 1 1 22 22 THR N N 15 115.063 . . 1 . . . . 22 THR N . 25325 1 78 . 1 1 23 23 LYS H H 1 8.233 . . 1 . . . . 23 LYS H . 25325 1 79 . 1 1 23 23 LYS C C 13 176.566 . . 5 . . . . 23 LYS C . 25325 1 80 . 1 1 23 23 LYS CA C 13 56.489 . . 5 . . . . 23 LYS CA . 25325 1 81 . 1 1 23 23 LYS N N 15 123.5566 . . 1 . . . . 23 LYS N . 25325 1 82 . 1 1 24 24 GLN H H 1 8.313 . . 5 . . . . 24 GLN H . 25325 1 83 . 1 1 24 24 GLN C C 13 176.509 . . 5 . . . . 24 GLN C . 25325 1 84 . 1 1 24 24 GLN CA C 13 56.563 . . 5 . . . . 24 GLN CA . 25325 1 85 . 1 1 24 24 GLN N N 15 121.639 . . 5 . . . . 24 GLN N . 25325 1 86 . 1 1 25 25 GLY H H 1 8.401 . . 5 . . . . 25 GLY H . 25325 1 87 . 1 1 25 25 GLY C C 13 177.588 . . 5 . . . . 25 GLY C . 25325 1 88 . 1 1 25 25 GLY CA C 13 44.844 . . 5 . . . . 25 GLY CA . 25325 1 89 . 1 1 25 25 GLY N N 15 110.541 . . 5 . . . . 25 GLY N . 25325 1 90 . 1 1 26 26 VAL H H 1 7.949 . . 1 . . . . 26 VAL H . 25325 1 91 . 1 1 26 26 VAL C C 13 176.115 . . 1 . . . . 26 VAL C . 25325 1 92 . 1 1 26 26 VAL CA C 13 62.38 . . 1 . . . . 26 VAL CA . 25325 1 93 . 1 1 26 26 VAL N N 15 119.399 . . 1 . . . . 26 VAL N . 25325 1 94 . 1 1 27 27 THR H H 1 8.279 . . 1 . . . . 27 THR H . 25325 1 95 . 1 1 27 27 THR C C 13 175.358 . . 5 . . . . 27 THR C . 25325 1 96 . 1 1 27 27 THR CA C 13 61.87 . . 1 . . . . 27 THR CA . 25325 1 97 . 1 1 27 27 THR N N 15 114.38 . . 1 . . . . 27 THR N . 25325 1 98 . 1 1 28 28 GLU H H 1 8.315 . . 5 . . . . 28 GLU H . 25325 1 99 . 1 1 28 28 GLU C C 13 176.298 . . 1 . . . . 28 GLU C . 25325 1 100 . 1 1 28 28 GLU CA C 13 56.4 . . 1 . . . . 28 GLU CA . 25325 1 101 . 1 1 28 28 GLU N N 15 123.243 . . 5 . . . . 28 GLU N . 25325 1 102 . 1 1 29 29 ALA H H 1 8.254 . . 1 . . . . 29 ALA H . 25325 1 103 . 1 1 29 29 ALA C C 13 177.724 . . 1 . . . . 29 ALA C . 25325 1 104 . 1 1 29 29 ALA CA C 13 52.684 . . 1 . . . . 29 ALA CA . 25325 1 105 . 1 1 29 29 ALA N N 15 124.88 . . 1 . . . . 29 ALA N . 25325 1 106 . 1 1 30 30 ALA H H 1 8.146 . . 1 . . . . 30 ALA H . 25325 1 107 . 1 1 30 30 ALA C C 13 177.967 . . 1 . . . . 30 ALA C . 25325 1 108 . 1 1 30 30 ALA CA C 13 52.478 . . 1 . . . . 30 ALA CA . 25325 1 109 . 1 1 30 30 ALA N N 15 123.039 . . 1 . . . . 30 ALA N . 25325 1 110 . 1 1 32 32 LYS H H 1 8.203 . . 5 . . . . 32 LYS H . 25325 1 111 . 1 1 32 32 LYS C C 13 177.031 . . 5 . . . . 32 LYS C . 25325 1 112 . 1 1 32 32 LYS CA C 13 56.221 . . 5 . . . . 32 LYS CA . 25325 1 113 . 1 1 32 32 LYS N N 15 121.948 . . 5 . . . . 32 LYS N . 25325 1 114 . 1 1 33 33 THR H H 1 8.059 . . 1 . . . . 33 THR H . 25325 1 115 . 1 1 33 33 THR C C 13 174.584 . . 1 . . . . 33 THR C . 25325 1 116 . 1 1 33 33 THR CA C 13 62.292 . . 1 . . . . 33 THR CA . 25325 1 117 . 1 1 33 33 THR N N 15 115.165 . . 1 . . . . 33 THR N . 25325 1 118 . 1 1 34 34 LYS H H 1 8.275 . . 1 . . . . 34 LYS H . 25325 1 119 . 1 1 34 34 LYS C C 13 176.569 . . 5 . . . . 34 LYS C . 25325 1 120 . 1 1 34 34 LYS CA C 13 56.716 . . 5 . . . . 34 LYS CA . 25325 1 121 . 1 1 34 34 LYS N N 15 123.432 . . 1 . . . . 34 LYS N . 25325 1 122 . 1 1 35 35 GLU H H 1 8.289 . . 5 . . . . 35 GLU H . 25325 1 123 . 1 1 35 35 GLU C C 13 177.046 . . 5 . . . . 35 GLU C . 25325 1 124 . 1 1 35 35 GLU CA C 13 56.475 . . 5 . . . . 35 GLU CA . 25325 1 125 . 1 1 35 35 GLU N N 15 121.448 . . 5 . . . . 35 GLU N . 25325 1 126 . 1 1 36 36 GLY H H 1 8.309 . . 5 . . . . 36 GLY H . 25325 1 127 . 1 1 36 36 GLY C C 13 173.843 . . 1 . . . . 36 GLY C . 25325 1 128 . 1 1 36 36 GLY CA C 13 44.957 . . 1 . . . . 36 GLY CA . 25325 1 129 . 1 1 36 36 GLY N N 15 109.616 . . 5 . . . . 36 GLY N . 25325 1 130 . 1 1 37 37 VAL H H 1 7.785 . . 1 . . . . 37 VAL H . 25325 1 131 . 1 1 37 37 VAL C C 13 175.938 . . 1 . . . . 37 VAL C . 25325 1 132 . 1 1 37 37 VAL CA C 13 62.394 . . 1 . . . . 37 VAL CA . 25325 1 133 . 1 1 37 37 VAL N N 15 119.226 . . 1 . . . . 37 VAL N . 25325 1 134 . 1 1 38 38 LEU H H 1 8.158 . . 1 . . . . 38 LEU H . 25325 1 135 . 1 1 38 38 LEU C C 13 175.952 . . 5 . . . . 38 LEU C . 25325 1 136 . 1 1 38 38 LEU CA C 13 54.874 . . 5 . . . . 38 LEU CA . 25325 1 137 . 1 1 38 38 LEU N N 15 125.413 . . 1 . . . . 38 LEU N . 25325 1 138 . 1 1 39 39 TYR H H 1 8.147 . . 5 . . . . 39 TYR H . 25325 1 139 . 1 1 39 39 TYR C C 13 175.566 . . 1 . . . . 39 TYR C . 25325 1 140 . 1 1 39 39 TYR CA C 13 57.593 . . 1 . . . . 39 TYR CA . 25325 1 141 . 1 1 39 39 TYR N N 15 122.223 . . 5 . . . . 39 TYR N . 25325 1 142 . 1 1 40 40 VAL H H 1 7.956 . . 1 . . . . 40 VAL H . 25325 1 143 . 1 1 40 40 VAL C C 13 176.145 . . 1 . . . . 40 VAL C . 25325 1 144 . 1 1 40 40 VAL CA C 13 62.104 . . 1 . . . . 40 VAL CA . 25325 1 145 . 1 1 40 40 VAL N N 15 123.083 . . 1 . . . . 40 VAL N . 25325 1 146 . 1 1 41 41 GLY H H 1 7.922 . . 1 . . . . 41 GLY H . 25325 1 147 . 1 1 41 41 GLY CA C 13 44.825 . . 1 . . . . 41 GLY CA . 25325 1 148 . 1 1 41 41 GLY N N 15 111.866 . . 1 . . . . 41 GLY N . 25325 1 149 . 1 1 42 42 SER H H 1 8.145 . . 1 . . . . 42 SER H . 25325 1 150 . 1 1 42 42 SER C C 13 175.824 . . 1 . . . . 42 SER C . 25325 1 151 . 1 1 42 42 SER CA C 13 58.152 . . 1 . . . . 42 SER CA . 25325 1 152 . 1 1 42 42 SER N N 15 115.331 . . 1 . . . . 42 SER N . 25325 1 153 . 1 1 43 43 LYS H H 1 8.363 . . 9 . . . . 43 LYS H . 25325 1 154 . 1 1 43 43 LYS C C 13 176.861 . . 5 . . . . 43 LYS C . 25325 1 155 . 1 1 43 43 LYS CA C 13 56.146 . . 5 . . . . 43 LYS CA . 25325 1 156 . 1 1 43 43 LYS N N 15 123.124 . . 9 . . . . 43 LYS N . 25325 1 157 . 1 1 44 44 THR H H 1 8.059 . . 1 . . . . 44 THR H . 25325 1 158 . 1 1 44 44 THR C C 13 176.088 . . 1 . . . . 44 THR C . 25325 1 159 . 1 1 44 44 THR CA C 13 62.087 . . 1 . . . . 44 THR CA . 25325 1 160 . 1 1 44 44 THR N N 15 115.163 . . 1 . . . . 44 THR N . 25325 1 161 . 1 1 45 45 ARG H H 1 8.378 . . 5 . . . . 45 ARG H . 25325 1 162 . 1 1 45 45 ARG C C 13 176.173 . . 5 . . . . 45 ARG C . 25325 1 163 . 1 1 45 45 ARG CA C 13 56.024 . . 5 . . . . 45 ARG CA . 25325 1 164 . 1 1 45 45 ARG N N 15 123.914 . . 5 . . . . 45 ARG N . 25325 1 165 . 1 1 46 46 GLU H H 1 8.358 . . 5 . . . . 46 GLU H . 25325 1 166 . 1 1 46 46 GLU C C 13 177.046 . . 5 . . . . 46 GLU C . 25325 1 167 . 1 1 46 46 GLU CA C 13 56.475 . . 5 . . . . 46 GLU CA . 25325 1 168 . 1 1 46 46 GLU N N 15 121.713 . . 5 . . . . 46 GLU N . 25325 1 169 . 1 1 47 47 GLY H H 1 8.309 . . 5 . . . . 47 GLY H . 25325 1 170 . 1 1 47 47 GLY C C 13 174.125 . . 1 . . . . 47 GLY C . 25325 1 171 . 1 1 47 47 GLY CA C 13 44.889 . . 1 . . . . 47 GLY CA . 25325 1 172 . 1 1 47 47 GLY N N 15 109.616 . . 5 . . . . 47 GLY N . 25325 1 173 . 1 1 48 48 VAL H H 1 7.847 . . 1 . . . . 48 VAL H . 25325 1 174 . 1 1 48 48 VAL C C 13 176.435 . . 1 . . . . 48 VAL C . 25325 1 175 . 1 1 48 48 VAL CA C 13 62.312 . . 1 . . . . 48 VAL CA . 25325 1 176 . 1 1 48 48 VAL N N 15 119.866 . . 1 . . . . 48 VAL N . 25325 1 177 . 1 1 49 49 VAL H H 1 8.255 . . 1 . . . . 49 VAL H . 25325 1 178 . 1 1 49 49 VAL C C 13 176.047 . . 5 . . . . 49 VAL C . 25325 1 179 . 1 1 49 49 VAL CA C 13 62.164 . . 5 . . . . 49 VAL CA . 25325 1 180 . 1 1 49 49 VAL N N 15 125.285 . . 1 . . . . 49 VAL N . 25325 1 181 . 1 1 50 50 GLN H H 1 8.466 . . 1 . . . . 50 GLN H . 25325 1 182 . 1 1 50 50 GLN C C 13 176.26 . . 1 . . . . 50 GLN C . 25325 1 183 . 1 1 50 50 GLN CA C 13 55.813 . . 1 . . . . 50 GLN CA . 25325 1 184 . 1 1 50 50 GLN N N 15 125.093 . . 1 . . . . 50 GLN N . 25325 1 185 . 1 1 51 51 GLY H H 1 8.37 . . 1 . . . . 51 GLY H . 25325 1 186 . 1 1 51 51 GLY C C 13 177.588 . . 5 . . . . 51 GLY C . 25325 1 187 . 1 1 51 51 GLY CA C 13 44.846 . . 1 . . . . 51 GLY CA . 25325 1 188 . 1 1 51 51 GLY N N 15 110.458 . . 1 . . . . 51 GLY N . 25325 1 189 . 1 1 52 52 VAL H H 1 7.932 . . 1 . . . . 52 VAL H . 25325 1 190 . 1 1 52 52 VAL C C 13 176.019 . . 1 . . . . 52 VAL C . 25325 1 191 . 1 1 52 52 VAL CA C 13 61.963 . . 1 . . . . 52 VAL CA . 25325 1 192 . 1 1 52 52 VAL N N 15 119.278 . . 1 . . . . 52 VAL N . 25325 1 193 . 1 1 53 53 ALA H H 1 8.365 . . 1 . . . . 53 ALA H . 25325 1 194 . 1 1 53 53 ALA C C 13 177.736 . . 1 . . . . 53 ALA C . 25325 1 195 . 1 1 53 53 ALA CA C 13 52.383 . . 1 . . . . 53 ALA CA . 25325 1 196 . 1 1 53 53 ALA N N 15 127.819 . . 1 . . . . 53 ALA N . 25325 1 197 . 1 1 54 54 SER H H 1 8.231 . . 1 . . . . 54 SER H . 25325 1 198 . 1 1 54 54 SER C C 13 174.258 . . 1 . . . . 54 SER C . 25325 1 199 . 1 1 54 54 SER CA C 13 57.766 . . 1 . . . . 54 SER CA . 25325 1 200 . 1 1 54 54 SER N N 15 115.639 . . 1 . . . . 54 SER N . 25325 1 201 . 1 1 55 55 VAL H H 1 8.114 . . 1 . . . . 55 VAL H . 25325 1 202 . 1 1 55 55 VAL C C 13 176.156 . . 5 . . . . 55 VAL C . 25325 1 203 . 1 1 55 55 VAL CA C 13 62.11 . . 5 . . . . 55 VAL CA . 25325 1 204 . 1 1 55 55 VAL N N 15 121.816 . . 1 . . . . 55 VAL N . 25325 1 205 . 1 1 56 56 ALA H H 1 8.241 . . 5 . . . . 56 ALA H . 25325 1 206 . 1 1 56 56 ALA C C 13 178.133 . . 5 . . . . 56 ALA C . 25325 1 207 . 1 1 56 56 ALA CA C 13 52.568 . . 5 . . . . 56 ALA CA . 25325 1 208 . 1 1 56 56 ALA N N 15 127.082 . . 5 . . . . 56 ALA N . 25325 1 209 . 1 1 57 57 GLU H H 1 8.221 . . 1 . . . . 57 GLU H . 25325 1 210 . 1 1 57 57 GLU C C 13 175.922 . . 1 . . . . 57 GLU C . 25325 1 211 . 1 1 57 57 GLU CA C 13 56.017 . . 1 . . . . 57 GLU CA . 25325 1 212 . 1 1 57 57 GLU N N 15 119.78 . . 1 . . . . 57 GLU N . 25325 1 213 . 1 1 58 58 LYS H H 1 8.278 . . 1 . . . . 58 LYS H . 25325 1 214 . 1 1 58 58 LYS C C 13 177.112 . . 1 . . . . 58 LYS C . 25325 1 215 . 1 1 58 58 LYS CA C 13 56.259 . . 1 . . . . 58 LYS CA . 25325 1 216 . 1 1 58 58 LYS N N 15 122.296 . . 1 . . . . 58 LYS N . 25325 1 217 . 1 1 59 59 THR H H 1 8.084 . . 1 . . . . 59 THR H . 25325 1 218 . 1 1 59 59 THR C C 13 174.584 . . 1 . . . . 59 THR C . 25325 1 219 . 1 1 59 59 THR CA C 13 62.281 . . 1 . . . . 59 THR CA . 25325 1 220 . 1 1 59 59 THR N N 15 115.431 . . 1 . . . . 59 THR N . 25325 1 221 . 1 1 60 60 LYS H H 1 8.245 . . 1 . . . . 60 LYS H . 25325 1 222 . 1 1 60 60 LYS N N 15 123.29 . . 1 . . . . 60 LYS N . 25325 1 223 . 1 1 61 61 GLU C C 13 176.81 . . 1 . . . . 61 GLU C . 25325 1 224 . 1 1 61 61 GLU CA C 13 56.75 . . 1 . . . . 61 GLU CA . 25325 1 225 . 1 1 62 62 GLN H H 1 8.255 . . 1 . . . . 62 GLN H . 25325 1 226 . 1 1 62 62 GLN C C 13 175.982 . . 1 . . . . 62 GLN C . 25325 1 227 . 1 1 62 62 GLN CA C 13 56.006 . . 1 . . . . 62 GLN CA . 25325 1 228 . 1 1 62 62 GLN N N 15 121.052 . . 1 . . . . 62 GLN N . 25325 1 229 . 1 1 63 63 ALA H H 1 8.239 . . 1 . . . . 63 ALA H . 25325 1 230 . 1 1 63 63 ALA C C 13 178.044 . . 1 . . . . 63 ALA C . 25325 1 231 . 1 1 63 63 ALA CA C 13 52.592 . . 1 . . . . 63 ALA CA . 25325 1 232 . 1 1 63 63 ALA N N 15 124.702 . . 1 . . . . 63 ALA N . 25325 1 233 . 1 1 64 64 SER H H 1 8.177 . . 1 . . . . 64 SER H . 25325 1 234 . 1 1 64 64 SER C C 13 177.751 . . 1 . . . . 64 SER C . 25325 1 235 . 1 1 64 64 SER CA C 13 57.622 . . 1 . . . . 64 SER CA . 25325 1 236 . 1 1 64 64 SER N N 15 114.676 . . 1 . . . . 64 SER N . 25325 1 237 . 1 1 65 65 HIS H H 1 8.02 . . 5 . . . . 65 HIS H . 25325 1 238 . 1 1 65 65 HIS C C 13 175.302 . . 1 . . . . 65 HIS C . 25325 1 239 . 1 1 65 65 HIS CA C 13 55.79 . . 5 . . . . 65 HIS CA . 25325 1 240 . 1 1 65 65 HIS N N 15 122.888 . . 5 . . . . 65 HIS N . 25325 1 241 . 1 1 66 66 LEU H H 1 8.024 . . 1 . . . . 66 LEU H . 25325 1 242 . 1 1 66 66 LEU C C 13 177.869 . . 1 . . . . 66 LEU C . 25325 1 243 . 1 1 66 66 LEU CA C 13 55.031 . . 1 . . . . 66 LEU CA . 25325 1 244 . 1 1 66 66 LEU N N 15 120.76 . . 1 . . . . 66 LEU N . 25325 1 245 . 1 1 67 67 GLY H H 1 8.223 . . 1 . . . . 67 GLY H . 25325 1 246 . 1 1 67 67 GLY C C 13 174.629 . . 1 . . . . 67 GLY C . 25325 1 247 . 1 1 67 67 GLY CA C 13 45.077 . . 1 . . . . 67 GLY CA . 25325 1 248 . 1 1 67 67 GLY N N 15 109.111 . . 1 . . . . 67 GLY N . 25325 1 249 . 1 1 68 68 GLY H H 1 8.121 . . 1 . . . . 68 GLY H . 25325 1 250 . 1 1 68 68 GLY C C 13 175.026 . . 1 . . . . 68 GLY C . 25325 1 251 . 1 1 68 68 GLY CA C 13 44.736 . . 1 . . . . 68 GLY CA . 25325 1 252 . 1 1 68 68 GLY N N 15 108.381 . . 1 . . . . 68 GLY N . 25325 1 253 . 1 1 69 69 ALA H H 1 8.051 . . 1 . . . . 69 ALA H . 25325 1 254 . 1 1 69 69 ALA C C 13 177.588 . . 5 . . . . 69 ALA C . 25325 1 255 . 1 1 69 69 ALA CA C 13 52.279 . . 1 . . . . 69 ALA CA . 25325 1 256 . 1 1 69 69 ALA N N 15 123.499 . . 1 . . . . 69 ALA N . 25325 1 257 . 1 1 70 70 VAL H H 1 7.963 . . 1 . . . . 70 VAL H . 25325 1 258 . 1 1 70 70 VAL C C 13 175.921 . . 1 . . . . 70 VAL C . 25325 1 259 . 1 1 70 70 VAL CA C 13 62.102 . . 1 . . . . 70 VAL CA . 25325 1 260 . 1 1 70 70 VAL N N 15 119.117 . . 1 . . . . 70 VAL N . 25325 1 261 . 1 1 71 71 PHE H H 1 8.338 . . 1 . . . . 71 PHE H . 25325 1 262 . 1 1 71 71 PHE C C 13 176.723 . . 1 . . . . 71 PHE C . 25325 1 263 . 1 1 71 71 PHE CA C 13 57.444 . . 1 . . . . 71 PHE CA . 25325 1 264 . 1 1 71 71 PHE N N 15 124.49 . . 1 . . . . 71 PHE N . 25325 1 265 . 1 1 72 72 SER H H 1 7.583 . . 1 . . . . 72 SER H . 25325 1 266 . 1 1 72 72 SER C C 13 174.535 . . 1 . . . . 72 SER C . 25325 1 267 . 1 1 72 72 SER CA C 13 57.704 . . 1 . . . . 72 SER CA . 25325 1 268 . 1 1 72 72 SER N N 15 118.368 . . 1 . . . . 72 SER N . 25325 1 269 . 1 1 73 73 GLY H H 1 7.583 . . 1 . . . . 73 GLY H . 25325 1 270 . 1 1 73 73 GLY C C 13 177.588 . . 5 . . . . 73 GLY C . 25325 1 271 . 1 1 73 73 GLY CA C 13 44.846 . . 5 . . . . 73 GLY CA . 25325 1 272 . 1 1 73 73 GLY N N 15 110.036 . . 1 . . . . 73 GLY N . 25325 1 273 . 1 1 74 74 VAL H H 1 7.916 . . 1 . . . . 74 VAL H . 25325 1 274 . 1 1 74 74 VAL C C 13 176.48 . . 1 . . . . 74 VAL C . 25325 1 275 . 1 1 74 74 VAL CA C 13 62.196 . . 1 . . . . 74 VAL CA . 25325 1 276 . 1 1 74 74 VAL N N 15 119.107 . . 1 . . . . 74 VAL N . 25325 1 277 . 1 1 75 75 THR H H 1 8.166 . . 1 . . . . 75 THR H . 25325 1 278 . 1 1 75 75 THR C C 13 176.119 . . 5 . . . . 75 THR C . 25325 1 279 . 1 1 75 75 THR CA C 13 62.11 . . 5 . . . . 75 THR CA . 25325 1 280 . 1 1 75 75 THR N N 15 118.609 . . 1 . . . . 75 THR N . 25325 1 281 . 1 1 76 76 ALA H H 1 8.241 . . 1 . . . . 76 ALA H . 25325 1 282 . 1 1 76 76 ALA C C 13 177.549 . . 1 . . . . 76 ALA C . 25325 1 283 . 1 1 76 76 ALA CA C 13 52.363 . . 1 . . . . 76 ALA CA . 25325 1 284 . 1 1 76 76 ALA N N 15 127.082 . . 1 . . . . 76 ALA N . 25325 1 285 . 1 1 77 77 VAL H H 1 8.018 . . 1 . . . . 77 VAL H . 25325 1 286 . 1 1 77 77 VAL C C 13 175.987 . . 1 . . . . 77 VAL C . 25325 1 287 . 1 1 77 77 VAL CA C 13 62.104 . . 1 . . . . 77 VAL CA . 25325 1 288 . 1 1 77 77 VAL N N 15 119.783 . . 1 . . . . 77 VAL N . 25325 1 289 . 1 1 78 78 ALA H H 1 8.28 . . 5 . . . . 78 ALA H . 25325 1 290 . 1 1 78 78 ALA C C 13 177.629 . . 1 . . . . 78 ALA C . 25325 1 291 . 1 1 78 78 ALA CA C 13 52.073 . . 1 . . . . 78 ALA CA . 25325 1 292 . 1 1 78 78 ALA N N 15 127.867 . . 5 . . . . 78 ALA N . 25325 1 293 . 1 1 79 79 GLN H H 1 8.275 . . 1 . . . . 79 GLN H . 25325 1 294 . 1 1 79 79 GLN C C 13 175.358 . . 1 . . . . 79 GLN C . 25325 1 295 . 1 1 79 79 GLN CA C 13 55.646 . . 1 . . . . 79 GLN CA . 25325 1 296 . 1 1 79 79 GLN N N 15 120.04 . . 1 . . . . 79 GLN N . 25325 1 297 . 1 1 80 80 LYS H H 1 8.315 . . 5 . . . . 80 LYS H . 25325 1 298 . 1 1 80 80 LYS C C 13 176.671 . . 1 . . . . 80 LYS C . 25325 1 299 . 1 1 80 80 LYS CA C 13 56.054 . . 1 . . . . 80 LYS CA . 25325 1 300 . 1 1 80 80 LYS N N 15 123.243 . . 5 . . . . 80 LYS N . 25325 1 301 . 1 1 81 81 THR H H 1 8.177 . . 1 . . . . 81 THR H . 25325 1 302 . 1 1 81 81 THR C C 13 174.545 . . 1 . . . . 81 THR C . 25325 1 303 . 1 1 81 81 THR CA C 13 61.805 . . 1 . . . . 81 THR CA . 25325 1 304 . 1 1 81 81 THR N N 15 116.683 . . 1 . . . . 81 THR N . 25325 1 305 . 1 1 82 82 VAL H H 1 8.191 . . 1 . . . . 82 VAL H . 25325 1 306 . 1 1 82 82 VAL C C 13 176.132 . . 5 . . . . 82 VAL C . 25325 1 307 . 1 1 82 82 VAL CA C 13 62.164 . . 5 . . . . 82 VAL CA . 25325 1 308 . 1 1 82 82 VAL N N 15 122.855 . . 1 . . . . 82 VAL N . 25325 1 309 . 1 1 83 83 GLU H H 1 8.466 . . 1 . . . . 83 GLU H . 25325 1 310 . 1 1 83 83 GLU C C 13 177.045 . . 1 . . . . 83 GLU C . 25325 1 311 . 1 1 83 83 GLU CA C 13 56.563 . . 1 . . . . 83 GLU CA . 25325 1 312 . 1 1 83 83 GLU N N 15 125.093 . . 1 . . . . 83 GLU N . 25325 1 313 . 1 1 84 84 GLY H H 1 8.113 . . 1 . . . . 84 GLY H . 25325 1 314 . 1 1 84 84 GLY C C 13 174.64 . . 1 . . . . 84 GLY C . 25325 1 315 . 1 1 84 84 GLY CA C 13 44.959 . . 1 . . . . 84 GLY CA . 25325 1 316 . 1 1 84 84 GLY N N 15 110.553 . . 1 . . . . 84 GLY N . 25325 1 317 . 1 1 85 85 ALA H H 1 8.113 . . 1 . . . . 85 ALA H . 25325 1 318 . 1 1 85 85 ALA C C 13 178.396 . . 1 . . . . 85 ALA C . 25325 1 319 . 1 1 85 85 ALA CA C 13 52.605 . . 1 . . . . 85 ALA CA . 25325 1 320 . 1 1 85 85 ALA N N 15 123.457 . . 1 . . . . 85 ALA N . 25325 1 321 . 1 1 86 86 GLY H H 1 8.342 . . 1 . . . . 86 GLY H . 25325 1 322 . 1 1 86 86 GLY C C 13 176.485 . . 1 . . . . 86 GLY C . 25325 1 323 . 1 1 86 86 GLY CA C 13 44.917 . . 1 . . . . 86 GLY CA . 25325 1 324 . 1 1 86 86 GLY N N 15 107.409 . . 1 . . . . 86 GLY N . 25325 1 325 . 1 1 87 87 ASN H H 1 8.145 . . 1 . . . . 87 ASN H . 25325 1 326 . 1 1 87 87 ASN C C 13 175.307 . . 1 . . . . 87 ASN C . 25325 1 327 . 1 1 87 87 ASN CA C 13 52.92 . . 1 . . . . 87 ASN CA . 25325 1 328 . 1 1 87 87 ASN N N 15 118.443 . . 1 . . . . 87 ASN N . 25325 1 329 . 1 1 88 88 ILE H H 1 8.012 . . 1 . . . . 88 ILE H . 25325 1 330 . 1 1 88 88 ILE C C 13 176.168 . . 1 . . . . 88 ILE C . 25325 1 331 . 1 1 88 88 ILE CA C 13 60.964 . . 1 . . . . 88 ILE CA . 25325 1 332 . 1 1 88 88 ILE N N 15 121.347 . . 1 . . . . 88 ILE N . 25325 1 333 . 1 1 89 89 ALA H H 1 8.28 . . 5 . . . . 89 ALA H . 25325 1 334 . 1 1 89 89 ALA C C 13 177.735 . . 5 . . . . 89 ALA C . 25325 1 335 . 1 1 89 89 ALA CA C 13 52.384 . . 5 . . . . 89 ALA CA . 25325 1 336 . 1 1 89 89 ALA N N 15 127.867 . . 5 . . . . 89 ALA N . 25325 1 337 . 1 1 90 90 ALA H H 1 8.191 . . 5 . . . . 90 ALA H . 25325 1 338 . 1 1 90 90 ALA C C 13 177.55 . . 1 . . . . 90 ALA C . 25325 1 339 . 1 1 90 90 ALA CA C 13 52.416 . . 1 . . . . 90 ALA CA . 25325 1 340 . 1 1 90 90 ALA N N 15 122.855 . . 5 . . . . 90 ALA N . 25325 1 341 . 1 1 91 91 ALA H H 1 8.093 . . 1 . . . . 91 ALA H . 25325 1 342 . 1 1 91 91 ALA C C 13 178.137 . . 1 . . . . 91 ALA C . 25325 1 343 . 1 1 91 91 ALA CA C 13 52.498 . . 1 . . . . 91 ALA CA . 25325 1 344 . 1 1 91 91 ALA N N 15 123.113 . . 1 . . . . 91 ALA N . 25325 1 345 . 1 1 92 92 THR H H 1 7.974 . . 1 . . . . 92 THR H . 25325 1 346 . 1 1 92 92 THR C C 13 175.206 . . 1 . . . . 92 THR C . 25325 1 347 . 1 1 92 92 THR CA C 13 61.886 . . 1 . . . . 92 THR CA . 25325 1 348 . 1 1 92 92 THR N N 15 112.293 . . 1 . . . . 92 THR N . 25325 1 349 . 1 1 93 93 GLY H H 1 8.234 . . 1 . . . . 93 GLY H . 25325 1 350 . 1 1 93 93 GLY C C 13 174.6 . . 9 . . . . 93 GLY C . 25325 1 351 . 1 1 93 93 GLY CA C 13 44.96 . . 5 . . . . 93 GLY CA . 25325 1 352 . 1 1 93 93 GLY N N 15 110.478 . . 1 . . . . 93 GLY N . 25325 1 353 . 1 1 94 94 LEU H H 1 7.944 . . 1 . . . . 94 LEU H . 25325 1 354 . 1 1 94 94 LEU C C 13 177.275 . . 1 . . . . 94 LEU C . 25325 1 355 . 1 1 94 94 LEU CA C 13 54.917 . . 1 . . . . 94 LEU CA . 25325 1 356 . 1 1 94 94 LEU N N 15 121.391 . . 1 . . . . 94 LEU N . 25325 1 357 . 1 1 95 95 VAL H H 1 8.039 . . 1 . . . . 95 VAL H . 25325 1 358 . 1 1 95 95 VAL C C 13 175.838 . . 1 . . . . 95 VAL C . 25325 1 359 . 1 1 95 95 VAL CA C 13 62.085 . . 1 . . . . 95 VAL CA . 25325 1 360 . 1 1 95 95 VAL N N 15 121.93 . . 1 . . . . 95 VAL N . 25325 1 361 . 1 1 96 96 LYS H H 1 8.365 . . 1 . . . . 96 LYS H . 25325 1 362 . 1 1 96 96 LYS C C 13 176.662 . . 5 . . . . 96 LYS C . 25325 1 363 . 1 1 96 96 LYS CA C 13 56.025 . . 5 . . . . 96 LYS CA . 25325 1 364 . 1 1 96 96 LYS N N 15 126.523 . . 1 . . . . 96 LYS N . 25325 1 365 . 1 1 97 97 ARG H H 1 8.358 . . 5 . . . . 97 ARG H . 25325 1 366 . 1 1 97 97 ARG C C 13 176.014 . . 1 . . . . 97 ARG C . 25325 1 367 . 1 1 97 97 ARG CA C 13 55.585 . . 1 . . . . 97 ARG CA . 25325 1 368 . 1 1 97 97 ARG N N 15 121.713 . . 5 . . . . 97 ARG N . 25325 1 369 . 1 1 98 98 GLU H H 1 8.394 . . 1 . . . . 98 GLU H . 25325 1 370 . 1 1 98 98 GLU C C 13 176.025 . . 1 . . . . 98 GLU C . 25325 1 371 . 1 1 98 98 GLU CA C 13 55.778 . . 1 . . . . 98 GLU CA . 25325 1 372 . 1 1 98 98 GLU N N 15 122.63 . . 1 . . . . 98 GLU N . 25325 1 373 . 1 1 99 99 GLU H H 1 8.45 . . 1 . . . . 99 GLU H . 25325 1 374 . 1 1 99 99 GLU C C 13 175.639 . . 1 . . . . 99 GLU C . 25325 1 375 . 1 1 99 99 GLU CA C 13 56.016 . . 1 . . . . 99 GLU CA . 25325 1 376 . 1 1 99 99 GLU N N 15 122.778 . . 1 . . . . 99 GLU N . 25325 1 377 . 1 1 100 100 PHE H H 1 8.219 . . 1 . . . . 100 PHE H . 25325 1 378 . 1 1 100 100 PHE N N 15 121.126 . . 1 . . . . 100 PHE N . 25325 1 379 . 1 1 101 101 PRO C C 13 177.16 . . 1 . . . . 101 PRO C . 25325 1 380 . 1 1 101 101 PRO CA C 13 63.009 . . 1 . . . . 101 PRO CA . 25325 1 381 . 1 1 102 102 THR H H 1 8.185 . . 1 . . . . 102 THR H . 25325 1 382 . 1 1 102 102 THR C C 13 176.893 . . 5 . . . . 102 THR C . 25325 1 383 . 1 1 102 102 THR CA C 13 62.478 . . 1 . . . . 102 THR CA . 25325 1 384 . 1 1 102 102 THR N N 15 113.866 . . 1 . . . . 102 THR N . 25325 1 385 . 1 1 103 103 ASP H H 1 8.242 . . 1 . . . . 103 ASP H . 25325 1 386 . 1 1 103 103 ASP C C 13 175.78 . . 1 . . . . 103 ASP C . 25325 1 387 . 1 1 103 103 ASP CA C 13 54.155 . . 1 . . . . 103 ASP CA . 25325 1 388 . 1 1 103 103 ASP N N 15 122.076 . . 1 . . . . 103 ASP N . 25325 1 389 . 1 1 104 104 LEU H H 1 7.999 . . 1 . . . . 104 LEU H . 25325 1 390 . 1 1 104 104 LEU C C 13 176.653 . . 1 . . . . 104 LEU C . 25325 1 391 . 1 1 104 104 LEU CA C 13 54.874 . . 1 . . . . 104 LEU CA . 25325 1 392 . 1 1 104 104 LEU N N 15 122.213 . . 1 . . . . 104 LEU N . 25325 1 393 . 1 1 105 105 LYS H H 1 8.154 . . 5 . . . . 105 LYS H . 25325 1 394 . 1 1 105 105 LYS N N 15 122.171 . . 5 . . . . 105 LYS N . 25325 1 395 . 1 1 106 106 PRO C C 13 177.16 . . 1 . . . . 106 PRO C . 25325 1 396 . 1 1 106 106 PRO CA C 13 63.256 . . 1 . . . . 106 PRO CA . 25325 1 397 . 1 1 107 107 GLU H H 1 8.583 . . 1 . . . . 107 GLU H . 25325 1 398 . 1 1 107 107 GLU C C 13 176.149 . . 1 . . . . 107 GLU C . 25325 1 399 . 1 1 107 107 GLU CA C 13 56.025 . . 1 . . . . 107 GLU CA . 25325 1 400 . 1 1 107 107 GLU N N 15 120.311 . . 1 . . . . 107 GLU N . 25325 1 401 . 1 1 108 108 GLU H H 1 8.375 . . 1 . . . . 108 GLU H . 25325 1 402 . 1 1 108 108 GLU C C 13 176.307 . . 1 . . . . 108 GLU C . 25325 1 403 . 1 1 108 108 GLU CA C 13 55.975 . . 1 . . . . 108 GLU CA . 25325 1 404 . 1 1 108 108 GLU N N 15 122.174 . . 1 . . . . 108 GLU N . 25325 1 405 . 1 1 109 109 VAL H H 1 8.039 . . 1 . . . . 109 VAL H . 25325 1 406 . 1 1 109 109 VAL C C 13 175.862 . . 1 . . . . 109 VAL C . 25325 1 407 . 1 1 109 109 VAL CA C 13 62.137 . . 1 . . . . 109 VAL CA . 25325 1 408 . 1 1 109 109 VAL N N 15 121.93 . . 1 . . . . 109 VAL N . 25325 1 409 . 1 1 110 110 ALA H H 1 8.335 . . 1 . . . . 110 ALA H . 25325 1 410 . 1 1 110 110 ALA C C 13 177.627 . . 1 . . . . 110 ALA C . 25325 1 411 . 1 1 110 110 ALA CA C 13 52.337 . . 1 . . . . 110 ALA CA . 25325 1 412 . 1 1 110 110 ALA N N 15 128.174 . . 1 . . . . 110 ALA N . 25325 1 413 . 1 1 111 111 GLN H H 1 8.317 . . 1 . . . . 111 GLN H . 25325 1 414 . 1 1 111 111 GLN C C 13 176.087 . . 5 . . . . 111 GLN C . 25325 1 415 . 1 1 111 111 GLN CA C 13 55.853 . . 5 . . . . 111 GLN CA . 25325 1 416 . 1 1 111 111 GLN N N 15 120.297 . . 1 . . . . 111 GLN N . 25325 1 417 . 1 1 112 112 GLU H H 1 8.378 . . 5 . . . . 112 GLU H . 25325 1 418 . 1 1 112 112 GLU C C 13 176.077 . . 1 . . . . 112 GLU C . 25325 1 419 . 1 1 112 112 GLU CA C 13 56.108 . . 1 . . . . 112 GLU CA . 25325 1 420 . 1 1 112 112 GLU N N 15 123.914 . . 5 . . . . 112 GLU N . 25325 1 421 . 1 1 113 113 ALA H H 1 8.309 . . 1 . . . . 113 ALA H . 25325 1 422 . 1 1 113 113 ALA C C 13 177.231 . . 1 . . . . 113 ALA C . 25325 1 423 . 1 1 113 113 ALA CA C 13 51.983 . . 1 . . . . 113 ALA CA . 25325 1 424 . 1 1 113 113 ALA N N 15 125.532 . . 1 . . . . 113 ALA N . 25325 1 425 . 1 1 114 114 ALA H H 1 8.223 . . 1 . . . . 114 ALA H . 25325 1 426 . 1 1 114 114 ALA C C 13 177.587 . . 1 . . . . 114 ALA C . 25325 1 427 . 1 1 114 114 ALA CA C 13 51.84 . . 1 . . . . 114 ALA CA . 25325 1 428 . 1 1 114 114 ALA N N 15 123.939 . . 1 . . . . 114 ALA N . 25325 1 429 . 1 1 115 115 GLU H H 1 8.282 . . 1 . . . . 115 GLU H . 25325 1 430 . 1 1 115 115 GLU C C 13 176.251 . . 1 . . . . 115 GLU C . 25325 1 431 . 1 1 115 115 GLU CA C 13 55.853 . . 1 . . . . 115 GLU CA . 25325 1 432 . 1 1 115 115 GLU N N 15 120.518 . . 1 . . . . 115 GLU N . 25325 1 433 . 1 1 116 116 GLU H H 1 8.378 . . 5 . . . . 116 GLU H . 25325 1 434 . 1 1 116 116 GLU N N 15 123.914 . . 5 . . . . 116 GLU N . 25325 1 435 . 1 1 117 117 PRO C C 13 176.479 . . 5 . . . . 117 PRO C . 25325 1 436 . 1 1 117 117 PRO CA C 13 62.42 . . 1 . . . . 117 PRO CA . 25325 1 437 . 1 1 118 118 LEU H H 1 8.275 . . 1 . . . . 118 LEU H . 25325 1 438 . 1 1 118 118 LEU C C 13 177.282 . . 1 . . . . 118 LEU C . 25325 1 439 . 1 1 118 118 LEU CA C 13 54.642 . . 1 . . . . 118 LEU CA . 25325 1 440 . 1 1 118 118 LEU N N 15 122.924 . . 1 . . . . 118 LEU N . 25325 1 441 . 1 1 119 119 ILE H H 1 8.145 . . 1 . . . . 119 ILE H . 25325 1 442 . 1 1 119 119 ILE C C 13 175.894 . . 1 . . . . 119 ILE C . 25325 1 443 . 1 1 119 119 ILE CA C 13 60.415 . . 1 . . . . 119 ILE CA . 25325 1 444 . 1 1 119 119 ILE N N 15 123.492 . . 1 . . . . 119 ILE N . 25325 1 445 . 1 1 120 120 GLU H H 1 8.374 . . 1 . . . . 120 GLU H . 25325 1 446 . 1 1 120 120 GLU N N 15 127.175 . . 1 . . . . 120 GLU N . 25325 1 447 . 1 1 121 121 PRO C C 13 177.211 . . 1 . . . . 121 PRO C . 25325 1 448 . 1 1 121 121 PRO CA C 13 63.814 . . 1 . . . . 121 PRO CA . 25325 1 449 . 1 1 122 122 LEU H H 1 8.213 . . 9 . . . . 122 LEU H . 25325 1 450 . 1 1 122 122 LEU C C 13 177.282 . . 1 . . . . 122 LEU C . 25325 1 451 . 1 1 122 122 LEU CA C 13 54.787 . . 1 . . . . 122 LEU CA . 25325 1 452 . 1 1 122 122 LEU N N 15 122.704 . . 9 . . . . 122 LEU N . 25325 1 453 . 1 1 123 123 MET H H 1 8.318 . . 1 . . . . 123 MET H . 25325 1 454 . 1 1 123 123 MET C C 13 176.958 . . 1 . . . . 123 MET C . 25325 1 455 . 1 1 123 123 MET CA C 13 55.131 . . 1 . . . . 123 MET CA . 25325 1 456 . 1 1 123 123 MET N N 15 122.181 . . 1 . . . . 123 MET N . 25325 1 457 . 1 1 124 124 GLU H H 1 8.313 . . 9 . . . . 124 GLU H . 25325 1 458 . 1 1 124 124 GLU N N 15 121.639 . . 9 . . . . 124 GLU N . 25325 1 459 . 1 1 125 125 PRO C C 13 176.912 . . 1 . . . . 125 PRO C . 25325 1 460 . 1 1 125 125 PRO CA C 13 62.701 . . 1 . . . . 125 PRO CA . 25325 1 461 . 1 1 126 126 GLU H H 1 8.483 . . 1 . . . . 126 GLU H . 25325 1 462 . 1 1 126 126 GLU C C 13 177.053 . . 9 . . . . 126 GLU C . 25325 1 463 . 1 1 126 126 GLU CA C 13 56.475 . . 9 . . . . 126 GLU CA . 25325 1 464 . 1 1 126 126 GLU N N 15 121.425 . . 1 . . . . 126 GLU N . 25325 1 465 . 1 1 127 127 GLY H H 1 8.324 . . 1 . . . . 127 GLY H . 25325 1 466 . 1 1 127 127 GLY C C 13 177.967 . . 9 . . . . 127 GLY C . 25325 1 467 . 1 1 127 127 GLY CA C 13 44.735 . . 1 . . . . 127 GLY CA . 25325 1 468 . 1 1 127 127 GLY N N 15 109.897 . . 1 . . . . 127 GLY N . 25325 1 469 . 1 1 128 128 GLU H H 1 8.216 . . 1 . . . . 128 GLU H . 25325 1 470 . 1 1 128 128 GLU C C 13 176.306 . . 1 . . . . 128 GLU C . 25325 1 471 . 1 1 128 128 GLU CA C 13 55.962 . . 1 . . . . 128 GLU CA . 25325 1 472 . 1 1 128 128 GLU N N 15 120.331 . . 1 . . . . 128 GLU N . 25325 1 473 . 1 1 129 129 SER H H 1 8.27 . . 1 . . . . 129 SER H . 25325 1 474 . 1 1 129 129 SER C C 13 175.932 . . 1 . . . . 129 SER C . 25325 1 475 . 1 1 129 129 SER CA C 13 57.516 . . 1 . . . . 129 SER CA . 25325 1 476 . 1 1 129 129 SER N N 15 116.78 . . 1 . . . . 129 SER N . 25325 1 477 . 1 1 130 130 TYR H H 1 8.213 . . 5 . . . . 130 TYR H . 25325 1 478 . 1 1 130 130 TYR C C 13 175.563 . . 5 . . . . 130 TYR C . 25325 1 479 . 1 1 130 130 TYR CA C 13 57.622 . . 5 . . . . 130 TYR CA . 25325 1 480 . 1 1 130 130 TYR N N 15 122.704 . . 5 . . . . 130 TYR N . 25325 1 481 . 1 1 131 131 GLU H H 1 7.992 . . 1 . . . . 131 GLU H . 25325 1 482 . 1 1 131 131 GLU C C 13 175.913 . . 1 . . . . 131 GLU C . 25325 1 483 . 1 1 131 131 GLU CA C 13 55.55 . . 1 . . . . 131 GLU CA . 25325 1 484 . 1 1 131 131 GLU N N 15 122.804 . . 9 . . . . 131 GLU N . 25325 1 485 . 1 1 132 132 ASP H H 1 8.315 . . 9 . . . . 132 ASP H . 25325 1 486 . 1 1 132 132 ASP N N 15 123.243 . . 9 . . . . 132 ASP N . 25325 1 487 . 1 1 134 134 PRO C C 13 176.859 . . 1 . . . . 134 PRO C . 25325 1 488 . 1 1 134 134 PRO CA C 13 62.42 . . 1 . . . . 134 PRO CA . 25325 1 489 . 1 1 135 135 GLN H H 1 8.431 . . 1 . . . . 135 GLN H . 25325 1 490 . 1 1 135 135 GLN C C 13 1755.998 . . 1 . . . . 135 GLN C . 25325 1 491 . 1 1 135 135 GLN CA C 13 55.495 . . 1 . . . . 135 GLN CA . 25325 1 492 . 1 1 135 135 GLN N N 15 120.965 . . 1 . . . . 135 GLN N . 25325 1 493 . 1 1 136 136 GLU H H 1 8.42 . . 1 . . . . 136 GLU H . 25325 1 494 . 1 1 136 136 GLU C C 13 175.816 . . 1 . . . . 136 GLU C . 25325 1 495 . 1 1 136 136 GLU CA C 13 54.56 . . 1 . . . . 136 GLU CA . 25325 1 496 . 1 1 136 136 GLU N N 15 122.731 . . 1 . . . . 136 GLU N . 25325 1 497 . 1 1 137 137 GLU H H 1 8.353 . . 1 . . . . 137 GLU H . 25325 1 498 . 1 1 137 137 GLU C C 13 175.784 . . 4 . . . . 137 GLU C . 25325 1 499 . 1 1 137 137 GLU CA C 13 55.993 . . 1 . . . . 137 GLU CA . 25325 1 500 . 1 1 137 137 GLU N N 15 123.901 . . 1 . . . . 137 GLU N . 25325 1 501 . 1 1 138 138 TYR H H 1 8.157 . . 1 . . . . 138 TYR H . 25325 1 502 . 1 1 138 138 TYR C C 13 175.085 . . 1 . . . . 138 TYR C . 25325 1 503 . 1 1 138 138 TYR CA C 13 57.401 . . 1 . . . . 138 TYR CA . 25325 1 504 . 1 1 138 138 TYR N N 15 121.677 . . 1 . . . . 138 TYR N . 25325 1 505 . 1 1 139 139 GLN H H 1 8.189 . . 1 . . . . 139 GLN H . 25325 1 506 . 1 1 139 139 GLN C C 13 176.584 . . 1 . . . . 139 GLN C . 25325 1 507 . 1 1 139 139 GLN CA C 13 54.669 . . 3 . . . . 139 GLN CA . 25325 1 508 . 1 1 139 139 GLN N N 15 125.357 . . 1 . . . . 139 GLN N . 25325 1 509 . 1 1 140 140 GLU H H 1 8.242 . . 1 . . . . 140 GLU H . 25325 1 510 . 1 1 140 140 GLU C C 13 175.894 . . 1 . . . . 140 GLU C . 25325 1 511 . 1 1 140 140 GLU CA C 13 56.12 . . 5 . . . . 140 GLU CA . 25325 1 512 . 1 1 140 140 GLU N N 15 122.722 . . 1 . . . . 140 GLU N . 25325 1 513 . 1 1 141 141 TYR H H 1 8.257 . . 5 . . . . 141 TYR H . 25325 1 514 . 1 1 141 141 TYR C C 13 175.233 . . 5 . . . . 141 TYR C . 25325 1 515 . 1 1 141 141 TYR CA C 13 57.583 . . 1 . . . . 141 TYR CA . 25325 1 516 . 1 1 141 141 TYR N N 15 122.174 . . 5 . . . . 141 TYR N . 25325 1 517 . 1 1 142 142 GLU H H 1 8.026 . . 1 . . . . 142 GLU H . 25325 1 518 . 1 1 142 142 GLU N N 15 123.537 . . 1 . . . . 142 GLU N . 25325 1 519 . 1 1 143 143 PRO C C 13 176.824 . . 1 . . . . 143 PRO C . 25325 1 520 . 1 1 143 143 PRO CA C 13 62.55 . . 1 . . . . 143 PRO CA . 25325 1 521 . 1 1 144 144 GLU H H 1 8.408 . . 1 . . . . 144 GLU H . 25325 1 522 . 1 1 144 144 GLU C C 13 175.375 . . 1 . . . . 144 GLU C . 25325 1 523 . 1 1 144 144 GLU CA C 13 56.28 . . 1 . . . . 144 GLU CA . 25325 1 524 . 1 1 144 144 GLU N N 15 121.363 . . 1 . . . . 144 GLU N . 25325 1 525 . 1 1 145 145 ALA H H 1 7.886 . . 1 . . . . 145 ALA H . 25325 1 526 . 1 1 145 145 ALA N N 15 130.663 . . 1 . . . . 145 ALA N . 25325 1 stop_ save_