data_50273 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50273 _Entry.Title ; Maturation of the Functional Mouse CRES Amyloid from Globular Form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-14 _Entry.Accession_date 2020-05-14 _Entry.Last_release_date 2020-05-14 _Entry.Original_release_date 2020-05-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'backbone chemical shifts for the globular form of Functional Mouse CRES Amyloid' _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 Aveline Hewetson . . . 0000-0001-8741-2443 50273 2 Nazmul Khan . H. . . 50273 3 Matthew Dominguez . J. . . 50273 4 Hoa Do . Q. . 0000-0001-7361-6066 50273 5 Rebecca Kusko . E. . . 50273 6 Collin Borcik . G. . . 50273 7 Daniel Rigden . J. . . 50273 8 Ronan Keegan . M. . . 50273 9 Roger Sutton . B. . 0000-0001-8393-5239 50273 10 Michael Latham . P. . 0000-0002-2209-5798 50273 11 Benjamin Wylie . J. . 0000-0001-8183-2762 50273 12 Gail Cornwall . A. . 0000-0002-2903-1690 50273 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50273 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 210 50273 '15N chemical shifts' 108 50273 '1H chemical shifts' 108 50273 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-06-08 2020-05-14 update BMRB 'update entry citation' 50273 1 . . 2020-06-08 2020-05-14 original author 'original release' 50273 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50275 'globular CRES, in solid state' 50273 PDB 6UIO 'X-ray crystal structure of CRES' 50273 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50273 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32601205 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Maturation of the functional mouse CRES amyloid from globular form ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 28 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 16363 _Citation.Page_last 16372 _Citation.Year 2020 _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 Aveline Hewetson . . . . 50273 1 2 Nazmul Khan . H. . . 50273 1 3 Matthew Dominguez . J. . . 50273 1 4 Hoa Do . Q. . . 50273 1 5 Rebecca Kusko . E. . . 50273 1 6 Collin Borcik . G. . . 50273 1 7 Daniel Rigden . J. . . 50273 1 8 Ronan Keegan . M. . . 50273 1 9 Roger Sutton . B. . . 50273 1 10 Michael Latham . P. . . 50273 1 11 Benjamin Wylie . J. . . 50273 1 12 Gail Cornwall . A. . . 50273 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Amyloid, liquid state NMR, solid state NMR, crystal structure' 50273 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50273 _Assembly.ID 1 _Assembly.Name CRES _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'globular CRES' 1 $entity_1 . . yes native no no . . . 50273 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50273 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GAMAHMVGVDQSKNEVKAQN YFGSINISNANVKQAVWFAM KEYNKESEDKYVFLVDKILH AKLQITDRMEYQIDVQISRS NCKKPLNNTENCIPQKKPEL EKKMSCSFLVGALPWNGEFN LLSKECKDV ; _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 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 14 GLY . 50273 1 2 15 ALA . 50273 1 3 16 MET . 50273 1 4 17 ALA . 50273 1 5 18 HIS . 50273 1 6 19 MET . 50273 1 7 20 VAL . 50273 1 8 21 GLY . 50273 1 9 22 VAL . 50273 1 10 23 ASP . 50273 1 11 24 GLN . 50273 1 12 25 SER . 50273 1 13 26 LYS . 50273 1 14 27 ASN . 50273 1 15 28 GLU . 50273 1 16 29 VAL . 50273 1 17 30 LYS . 50273 1 18 31 ALA . 50273 1 19 32 GLN . 50273 1 20 33 ASN . 50273 1 21 34 TYR . 50273 1 22 35 PHE . 50273 1 23 36 GLY . 50273 1 24 37 SER . 50273 1 25 38 ILE . 50273 1 26 39 ASN . 50273 1 27 40 ILE . 50273 1 28 41 SER . 50273 1 29 42 ASN . 50273 1 30 43 ALA . 50273 1 31 44 ASN . 50273 1 32 45 VAL . 50273 1 33 46 LYS . 50273 1 34 47 GLN . 50273 1 35 48 ALA . 50273 1 36 49 VAL . 50273 1 37 50 TRP . 50273 1 38 51 PHE . 50273 1 39 52 ALA . 50273 1 40 53 MET . 50273 1 41 54 LYS . 50273 1 42 55 GLU . 50273 1 43 56 TYR . 50273 1 44 57 ASN . 50273 1 45 58 LYS . 50273 1 46 59 GLU . 50273 1 47 60 SER . 50273 1 48 61 GLU . 50273 1 49 62 ASP . 50273 1 50 63 LYS . 50273 1 51 64 TYR . 50273 1 52 65 VAL . 50273 1 53 66 PHE . 50273 1 54 67 LEU . 50273 1 55 68 VAL . 50273 1 56 69 ASP . 50273 1 57 70 LYS . 50273 1 58 71 ILE . 50273 1 59 72 LEU . 50273 1 60 73 HIS . 50273 1 61 74 ALA . 50273 1 62 75 LYS . 50273 1 63 76 LEU . 50273 1 64 77 GLN . 50273 1 65 78 ILE . 50273 1 66 79 THR . 50273 1 67 80 ASP . 50273 1 68 81 ARG . 50273 1 69 82 MET . 50273 1 70 83 GLU . 50273 1 71 84 TYR . 50273 1 72 85 GLN . 50273 1 73 86 ILE . 50273 1 74 87 ASP . 50273 1 75 88 VAL . 50273 1 76 89 GLN . 50273 1 77 90 ILE . 50273 1 78 91 SER . 50273 1 79 92 ARG . 50273 1 80 93 SER . 50273 1 81 94 ASN . 50273 1 82 95 CYS . 50273 1 83 96 LYS . 50273 1 84 97 LYS . 50273 1 85 98 PRO . 50273 1 86 99 LEU . 50273 1 87 100 ASN . 50273 1 88 101 ASN . 50273 1 89 102 THR . 50273 1 90 103 GLU . 50273 1 91 104 ASN . 50273 1 92 105 CYS . 50273 1 93 106 ILE . 50273 1 94 107 PRO . 50273 1 95 108 GLN . 50273 1 96 109 LYS . 50273 1 97 110 LYS . 50273 1 98 111 PRO . 50273 1 99 112 GLU . 50273 1 100 113 LEU . 50273 1 101 114 GLU . 50273 1 102 115 LYS . 50273 1 103 116 LYS . 50273 1 104 117 MET . 50273 1 105 118 SER . 50273 1 106 119 CYS . 50273 1 107 120 SER . 50273 1 108 121 PHE . 50273 1 109 122 LEU . 50273 1 110 123 VAL . 50273 1 111 124 GLY . 50273 1 112 125 ALA . 50273 1 113 126 LEU . 50273 1 114 127 PRO . 50273 1 115 128 TRP . 50273 1 116 129 ASN . 50273 1 117 130 GLY . 50273 1 118 131 GLU . 50273 1 119 132 PHE . 50273 1 120 133 ASN . 50273 1 121 134 LEU . 50273 1 122 135 LEU . 50273 1 123 136 SER . 50273 1 124 137 LYS . 50273 1 125 138 GLU . 50273 1 126 139 CYS . 50273 1 127 140 LYS . 50273 1 128 141 ASP . 50273 1 129 142 VAL . 50273 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50273 1 . ALA 2 2 50273 1 . MET 3 3 50273 1 . ALA 4 4 50273 1 . HIS 5 5 50273 1 . MET 6 6 50273 1 . VAL 7 7 50273 1 . GLY 8 8 50273 1 . VAL 9 9 50273 1 . ASP 10 10 50273 1 . GLN 11 11 50273 1 . SER 12 12 50273 1 . LYS 13 13 50273 1 . ASN 14 14 50273 1 . GLU 15 15 50273 1 . VAL 16 16 50273 1 . LYS 17 17 50273 1 . ALA 18 18 50273 1 . GLN 19 19 50273 1 . ASN 20 20 50273 1 . TYR 21 21 50273 1 . PHE 22 22 50273 1 . GLY 23 23 50273 1 . SER 24 24 50273 1 . ILE 25 25 50273 1 . ASN 26 26 50273 1 . ILE 27 27 50273 1 . SER 28 28 50273 1 . ASN 29 29 50273 1 . ALA 30 30 50273 1 . ASN 31 31 50273 1 . VAL 32 32 50273 1 . LYS 33 33 50273 1 . GLN 34 34 50273 1 . ALA 35 35 50273 1 . VAL 36 36 50273 1 . TRP 37 37 50273 1 . PHE 38 38 50273 1 . ALA 39 39 50273 1 . MET 40 40 50273 1 . LYS 41 41 50273 1 . GLU 42 42 50273 1 . TYR 43 43 50273 1 . ASN 44 44 50273 1 . LYS 45 45 50273 1 . GLU 46 46 50273 1 . SER 47 47 50273 1 . GLU 48 48 50273 1 . ASP 49 49 50273 1 . LYS 50 50 50273 1 . TYR 51 51 50273 1 . VAL 52 52 50273 1 . PHE 53 53 50273 1 . LEU 54 54 50273 1 . VAL 55 55 50273 1 . ASP 56 56 50273 1 . LYS 57 57 50273 1 . ILE 58 58 50273 1 . LEU 59 59 50273 1 . HIS 60 60 50273 1 . ALA 61 61 50273 1 . LYS 62 62 50273 1 . LEU 63 63 50273 1 . GLN 64 64 50273 1 . ILE 65 65 50273 1 . THR 66 66 50273 1 . ASP 67 67 50273 1 . ARG 68 68 50273 1 . MET 69 69 50273 1 . GLU 70 70 50273 1 . TYR 71 71 50273 1 . GLN 72 72 50273 1 . ILE 73 73 50273 1 . ASP 74 74 50273 1 . VAL 75 75 50273 1 . GLN 76 76 50273 1 . ILE 77 77 50273 1 . SER 78 78 50273 1 . ARG 79 79 50273 1 . SER 80 80 50273 1 . ASN 81 81 50273 1 . CYS 82 82 50273 1 . LYS 83 83 50273 1 . LYS 84 84 50273 1 . PRO 85 85 50273 1 . LEU 86 86 50273 1 . ASN 87 87 50273 1 . ASN 88 88 50273 1 . THR 89 89 50273 1 . GLU 90 90 50273 1 . ASN 91 91 50273 1 . CYS 92 92 50273 1 . ILE 93 93 50273 1 . PRO 94 94 50273 1 . GLN 95 95 50273 1 . LYS 96 96 50273 1 . LYS 97 97 50273 1 . PRO 98 98 50273 1 . GLU 99 99 50273 1 . LEU 100 100 50273 1 . GLU 101 101 50273 1 . LYS 102 102 50273 1 . LYS 103 103 50273 1 . MET 104 104 50273 1 . SER 105 105 50273 1 . CYS 106 106 50273 1 . SER 107 107 50273 1 . PHE 108 108 50273 1 . LEU 109 109 50273 1 . VAL 110 110 50273 1 . GLY 111 111 50273 1 . ALA 112 112 50273 1 . LEU 113 113 50273 1 . PRO 114 114 50273 1 . TRP 115 115 50273 1 . ASN 116 116 50273 1 . GLY 117 117 50273 1 . GLU 118 118 50273 1 . PHE 119 119 50273 1 . ASN 120 120 50273 1 . LEU 121 121 50273 1 . LEU 122 122 50273 1 . SER 123 123 50273 1 . LYS 124 124 50273 1 . GLU 125 125 50273 1 . CYS 126 126 50273 1 . LYS 127 127 50273 1 . ASP 128 128 50273 1 . VAL 129 129 50273 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50273 _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 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50273 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50273 _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 $entity_1 . 'purified from the natural source' 'Mus musculus' . . . Mus musculus . . . . . . . . . . 50273 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50273 _Sample.ID 1 _Sample.Name CRES _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'cystatin-related epididymal spermatogenic' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.1 . . mM . . . . 50273 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 50273 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'low pH, High salt' _Sample_condition_list.Details 'pH 6.5 / 250 mM NaCl' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.25 . M 50273 1 pH 6.5 . pH 50273 1 pressure 1 . atm 50273 1 temperature 298 . K 50273 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50273 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Low pH, High salt, globular conditions' _Sample_condition_list.Details 'For assignments, 25 mM MES, 250 mM NaCl, 1 mM EDTA, pH 6' 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' 250 . mM 50273 2 pH 6 . pH 50273 2 pressure 1 . atm 50273 2 temperature 298 . K 50273 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 50273 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'high pH, High salt' _Sample_condition_list.Details 'pH 7.5 / 173 mM NaCl' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.173 . mM 50273 3 pH 7.5 . pH 50273 3 pressure 1 . atm 50273 3 temperature 298 . K 50273 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 50273 _Sample_condition_list.ID 4 _Sample_condition_list.Name 'high pH, no salt' _Sample_condition_list.Details 'pH 7.5 / no salt' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 50273 4 pH 7.5 . pH 50273 4 pressure 1 . atm 50273 4 temperature 298 . K 50273 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50273 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50273 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50273 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50273 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50273 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Latham spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50273 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50273 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50273 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50273 1 4 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50273 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50273 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50273 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50273 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50273 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50273 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CRES_liquid_state_chemical_shifts _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 carbons' . . . . ppm 0 external direct 1 . . . . . 50273 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50273 1 N 15 DSS nitrogen . . . . ppm 0 external indirect . . . . . . 50273 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50273 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CRES _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 HNCO' . . . 50273 1 2 '3D HNCACB' . . . 50273 1 3 '3D HNCA' . . . 50273 1 4 '3D HN(CO)CACB' . . . 50273 1 5 '3D HN(CO)CA' . . . 50273 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 $software_1 . . 50273 1 2 $software_2 . . 50273 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 18 18 ALA H H 1 7.946 0.05 . . . . . . . 31 A HN . 50273 1 2 . 1 . 1 18 18 ALA CA C 13 55.512 0.05 . . . . . . . 31 A CA . 50273 1 3 . 1 . 1 18 18 ALA N N 15 122.763 0.05 . . . . . . . 31 A N . 50273 1 4 . 1 . 1 19 19 GLN H H 1 8.353 0.05 . . . . . . . 32 Q HN . 50273 1 5 . 1 . 1 19 19 GLN CA C 13 56.045 0.05 . . . . . . . 32 Q CA . 50273 1 6 . 1 . 1 19 19 GLN N N 15 115.530 0.05 . . . . . . . 32 Q N . 50273 1 7 . 1 . 1 20 20 ASN H H 1 8.474 0.05 . . . . . . . 33 N HN . 50273 1 8 . 1 . 1 20 20 ASN CA C 13 53.148 0.05 . . . . . . . 33 N CA . 50273 1 9 . 1 . 1 20 20 ASN CB C 13 39.303 0.05 . . . . . . . 33 N CB . 50273 1 10 . 1 . 1 20 20 ASN N N 15 120.273 0.05 . . . . . . . 33 N N . 50273 1 11 . 1 . 1 21 21 TYR H H 1 8.091 0.05 . . . . . . . 34 Y HN . 50273 1 12 . 1 . 1 21 21 TYR CA C 13 58.015 0.05 . . . . . . . 34 Y CA . 50273 1 13 . 1 . 1 21 21 TYR CB C 13 39.303 0.05 . . . . . . . 34 Y CB . 50273 1 14 . 1 . 1 21 21 TYR N N 15 120.665 0.05 . . . . . . . 34 Y N . 50273 1 15 . 1 . 1 22 22 PHE H H 1 8.281 0.05 . . . . . . . 35 F HN . 50273 1 16 . 1 . 1 22 22 PHE CA C 13 57.756 0.05 . . . . . . . 35 F CA . 50273 1 17 . 1 . 1 22 22 PHE CB C 13 39.998 0.05 . . . . . . . 35 F CB . 50273 1 18 . 1 . 1 22 22 PHE N N 15 122.619 0.05 . . . . . . . 35 F N . 50273 1 19 . 1 . 1 23 23 GLY H H 1 8.082 0.05 . . . . . . . 36 G HN . 50273 1 20 . 1 . 1 23 23 GLY CA C 13 45.498 0.05 . . . . . . . 36 G CA . 50273 1 21 . 1 . 1 23 23 GLY N N 15 109.489 0.05 . . . . . . . 36 G N . 50273 1 22 . 1 . 1 24 24 SER H H 1 8.333 0.05 . . . . . . . 37 S HN . 50273 1 23 . 1 . 1 24 24 SER CA C 13 58.872 0.05 . . . . . . . 37 S CA . 50273 1 24 . 1 . 1 24 24 SER CB C 13 63.999 0.05 . . . . . . . 37 S CB . 50273 1 25 . 1 . 1 24 24 SER N N 15 116.013 0.05 . . . . . . . 37 S N . 50273 1 26 . 1 . 1 25 25 ILE H H 1 8.268 0.05 . . . . . . . 38 I HN . 50273 1 27 . 1 . 1 25 25 ILE CA C 13 59.560 0.05 . . . . . . . 38 I CA . 50273 1 28 . 1 . 1 25 25 ILE CB C 13 40.295 0.05 . . . . . . . 38 I CB . 50273 1 29 . 1 . 1 25 25 ILE N N 15 122.355 0.05 . . . . . . . 38 I N . 50273 1 30 . 1 . 1 26 26 ASN H H 1 8.360 0.05 . . . . . . . 39 N HN . 50273 1 31 . 1 . 1 26 26 ASN CA C 13 53.940 0.05 . . . . . . . 39 N CA . 50273 1 32 . 1 . 1 26 26 ASN CB C 13 39.231 0.05 . . . . . . . 39 N CB . 50273 1 33 . 1 . 1 26 26 ASN N N 15 123.138 0.05 . . . . . . . 39 N N . 50273 1 34 . 1 . 1 27 27 ILE H H 1 8.127 0.05 . . . . . . . 40 I HN . 50273 1 35 . 1 . 1 27 27 ILE CA C 13 63.201 0.05 . . . . . . . 40 I CA . 50273 1 36 . 1 . 1 27 27 ILE CB C 13 39.166 0.05 . . . . . . . 40 I CB . 50273 1 37 . 1 . 1 27 27 ILE N N 15 119.203 0.05 . . . . . . . 40 I N . 50273 1 38 . 1 . 1 28 28 SER H H 1 8.245 0.05 . . . . . . . 41 S HN . 50273 1 39 . 1 . 1 28 28 SER CA C 13 58.203 0.05 . . . . . . . 41 S CA . 50273 1 40 . 1 . 1 28 28 SER CB C 13 63.777 0.05 . . . . . . . 41 S CB . 50273 1 41 . 1 . 1 28 28 SER N N 15 114.478 0.05 . . . . . . . 41 S N . 50273 1 42 . 1 . 1 29 29 ASN H H 1 7.837 0.05 . . . . . . . 42 N HN . 50273 1 43 . 1 . 1 29 29 ASN CA C 13 54.639 0.05 . . . . . . . 42 N CA . 50273 1 44 . 1 . 1 29 29 ASN CB C 13 40.427 0.05 . . . . . . . 42 N CB . 50273 1 45 . 1 . 1 29 29 ASN N N 15 121.984 0.05 . . . . . . . 42 N N . 50273 1 46 . 1 . 1 30 30 ALA H H 1 9.051 0.05 . . . . . . . 43 A HN . 50273 1 47 . 1 . 1 30 30 ALA CA C 13 55.702 0.05 . . . . . . . 43 A CA . 50273 1 48 . 1 . 1 30 30 ALA N N 15 128.255 0.05 . . . . . . . 43 A N . 50273 1 49 . 1 . 1 31 31 ASN H H 1 8.286 0.05 . . . . . . . 44 N HN . 50273 1 50 . 1 . 1 31 31 ASN CA C 13 56.020 0.05 . . . . . . . 44 N CA . 50273 1 51 . 1 . 1 31 31 ASN CB C 13 38.200 0.05 . . . . . . . 44 N CB . 50273 1 52 . 1 . 1 31 31 ASN N N 15 115.894 0.05 . . . . . . . 44 N N . 50273 1 53 . 1 . 1 32 32 VAL H H 1 7.503 0.05 . . . . . . . 45 V HN . 50273 1 54 . 1 . 1 32 32 VAL CA C 13 66.400 0.05 . . . . . . . 45 V CA . 50273 1 55 . 1 . 1 32 32 VAL CB C 13 31.100 0.05 . . . . . . . 45 V CB . 50273 1 56 . 1 . 1 32 32 VAL N N 15 121.046 0.05 . . . . . . . 45 V N . 50273 1 57 . 1 . 1 33 33 LYS H H 1 7.716 0.05 . . . . . . . 46 K HN . 50273 1 58 . 1 . 1 33 33 LYS CA C 13 60.500 0.05 . . . . . . . 46 K CA . 50273 1 59 . 1 . 1 33 33 LYS CB C 13 31.510 0.05 . . . . . . . 46 K CB . 50273 1 60 . 1 . 1 33 33 LYS N N 15 117.848 0.05 . . . . . . . 46 K N . 50273 1 61 . 1 . 1 34 34 GLN H H 1 7.861 0.05 . . . . . . . 47 Q HN . 50273 1 62 . 1 . 1 34 34 GLN CA C 13 58.860 0.05 . . . . . . . 47 Q CA . 50273 1 63 . 1 . 1 34 34 GLN CB C 13 28.600 0.05 . . . . . . . 47 Q CB . 50273 1 64 . 1 . 1 34 34 GLN N N 15 118.064 0.05 . . . . . . . 47 Q N . 50273 1 65 . 1 . 1 35 35 ALA H H 1 7.872 0.05 . . . . . . . 48 A HN . 50273 1 66 . 1 . 1 35 35 ALA CA C 13 55.500 0.05 . . . . . . . 48 A CA . 50273 1 67 . 1 . 1 35 35 ALA CB C 13 17.375 0.05 . . . . . . . 48 A CB . 50273 1 68 . 1 . 1 35 35 ALA N N 15 122.791 0.05 . . . . . . . 48 A N . 50273 1 69 . 1 . 1 36 36 VAL H H 1 8.197 0.05 . . . . . . . 49 V HN . 50273 1 70 . 1 . 1 36 36 VAL CA C 13 67.001 0.05 . . . . . . . 49 V CA . 50273 1 71 . 1 . 1 36 36 VAL CB C 13 31.700 0.05 . . . . . . . 49 V CB . 50273 1 72 . 1 . 1 36 36 VAL N N 15 117.400 0.05 . . . . . . . 49 V N . 50273 1 73 . 1 . 1 37 37 TRP H H 1 8.162 0.05 . . . . . . . 50 W HN . 50273 1 74 . 1 . 1 37 37 TRP CA C 13 61.440 0.05 . . . . . . . 50 W CA . 50273 1 75 . 1 . 1 37 37 TRP CB C 13 28.501 0.05 . . . . . . . 50 W CB . 50273 1 76 . 1 . 1 37 37 TRP N N 15 121.603 0.05 . . . . . . . 50 W N . 50273 1 77 . 1 . 1 38 38 PHE H H 1 8.296 0.05 . . . . . . . 51 F HN . 50273 1 78 . 1 . 1 38 38 PHE CA C 13 61.900 0.05 . . . . . . . 51 F CA . 50273 1 79 . 1 . 1 38 38 PHE CB C 13 39.000 0.05 . . . . . . . 51 F CB . 50273 1 80 . 1 . 1 38 38 PHE N N 15 119.401 0.05 . . . . . . . 51 F N . 50273 1 81 . 1 . 1 39 39 ALA H H 1 8.454 0.05 . . . . . . . 52 A HN . 50273 1 82 . 1 . 1 39 39 ALA CA C 13 55.250 0.05 . . . . . . . 52 A CA . 50273 1 83 . 1 . 1 39 39 ALA CB C 13 17.370 0.05 . . . . . . . 52 A CB . 50273 1 84 . 1 . 1 39 39 ALA N N 15 122.245 0.05 . . . . . . . 52 A N . 50273 1 85 . 1 . 1 40 40 MET H H 1 8.304 0.05 . . . . . . . 53 M HN . 50273 1 86 . 1 . 1 40 40 MET CA C 13 55.250 0.05 . . . . . . . 53 M CA . 50273 1 87 . 1 . 1 40 40 MET CB C 13 29.250 0.05 . . . . . . . 53 M CB . 50273 1 88 . 1 . 1 40 40 MET N N 15 113.837 0.05 . . . . . . . 53 M N . 50273 1 89 . 1 . 1 41 41 LYS H H 1 7.609 0.05 . . . . . . . 54 K HN . 50273 1 90 . 1 . 1 41 41 LYS CA C 13 59.750 0.05 . . . . . . . 54 K CA . 50273 1 91 . 1 . 1 41 41 LYS CB C 13 31.500 0.05 . . . . . . . 54 K CB . 50273 1 92 . 1 . 1 41 41 LYS N N 15 123.171 0.05 . . . . . . . 54 K N . 50273 1 93 . 1 . 1 42 42 GLU H H 1 7.572 0.05 . . . . . . . 55 E HN . 50273 1 94 . 1 . 1 42 42 GLU CA C 13 58.651 0.05 . . . . . . . 55 E CA . 50273 1 95 . 1 . 1 42 42 GLU CB C 13 29.250 0.05 . . . . . . . 55 E CB . 50273 1 96 . 1 . 1 42 42 GLU N N 15 119.599 0.05 . . . . . . . 55 E N . 50273 1 97 . 1 . 1 43 43 TYR H H 1 9.236 0.05 . . . . . . . 56 Y HN . 50273 1 98 . 1 . 1 43 43 TYR CA C 13 62.605 0.05 . . . . . . . 56 Y CA . 50273 1 99 . 1 . 1 43 43 TYR CB C 13 39.250 0.05 . . . . . . . 56 Y CB . 50273 1 100 . 1 . 1 43 43 TYR N N 15 121.494 0.05 . . . . . . . 56 Y N . 50273 1 101 . 1 . 1 44 44 ASN H H 1 8.678 0.05 . . . . . . . 57 N HN . 50273 1 102 . 1 . 1 44 44 ASN CA C 13 56.750 0.05 . . . . . . . 57 N CA . 50273 1 103 . 1 . 1 44 44 ASN CB C 13 39.250 0.05 . . . . . . . 57 N CB . 50273 1 104 . 1 . 1 44 44 ASN N N 15 115.393 0.05 . . . . . . . 57 N N . 50273 1 105 . 1 . 1 45 45 LYS H H 1 7.599 0.05 . . . . . . . 58 K HN . 50273 1 106 . 1 . 1 45 45 LYS CA C 13 59.400 0.05 . . . . . . . 58 K CA . 50273 1 107 . 1 . 1 45 45 LYS CB C 13 32.600 0.05 . . . . . . . 58 K CB . 50273 1 108 . 1 . 1 45 45 LYS N N 15 119.157 0.05 . . . . . . . 58 K N . 50273 1 109 . 1 . 1 46 46 GLU H H 1 7.332 0.05 . . . . . . . 59 E HN . 50273 1 110 . 1 . 1 46 46 GLU CA C 13 56.700 0.05 . . . . . . . 59 E CA . 50273 1 111 . 1 . 1 46 46 GLU CB C 13 30.500 0.05 . . . . . . . 59 E CB . 50273 1 112 . 1 . 1 46 46 GLU N N 15 115.325 0.05 . . . . . . . 59 E N . 50273 1 113 . 1 . 1 47 47 SER H H 1 7.328 0.05 . . . . . . . 60 S HN . 50273 1 114 . 1 . 1 47 47 SER CA C 13 58.200 0.05 . . . . . . . 60 S CA . 50273 1 115 . 1 . 1 47 47 SER CB C 13 63.230 0.05 . . . . . . . 60 S CB . 50273 1 116 . 1 . 1 47 47 SER N N 15 115.670 0.05 . . . . . . . 60 S N . 50273 1 117 . 1 . 1 48 48 GLU H H 1 8.833 0.05 . . . . . . . 61 E HN . 50273 1 118 . 1 . 1 48 48 GLU CA C 13 56.600 0.05 . . . . . . . 61 E CA . 50273 1 119 . 1 . 1 48 48 GLU CB C 13 29.389 0.05 . . . . . . . 61 E CB . 50273 1 120 . 1 . 1 48 48 GLU N N 15 123.585 0.05 . . . . . . . 61 E N . 50273 1 121 . 1 . 1 49 49 ASP H H 1 8.175 0.05 . . . . . . . 62 D HN . 50273 1 122 . 1 . 1 49 49 ASP CA C 13 55.200 0.05 . . . . . . . 62 D CA . 50273 1 123 . 1 . 1 49 49 ASP CB C 13 44.100 0.05 . . . . . . . 62 D CB . 50273 1 124 . 1 . 1 49 49 ASP N N 15 123.207 0.05 . . . . . . . 62 D N . 50273 1 125 . 1 . 1 50 50 LYS H H 1 8.547 0.05 . . . . . . . 63 K HN . 50273 1 126 . 1 . 1 50 50 LYS CA C 13 57.500 0.05 . . . . . . . 63 K CA . 50273 1 127 . 1 . 1 50 50 LYS CB C 13 33.000 0.05 . . . . . . . 63 K CB . 50273 1 128 . 1 . 1 50 50 LYS N N 15 122.523 0.05 . . . . . . . 63 K N . 50273 1 129 . 1 . 1 51 51 TYR H H 1 9.287 0.05 . . . . . . . 64 Y HN . 50273 1 130 . 1 . 1 51 51 TYR CA C 13 57.319 0.05 . . . . . . . 64 Y CA . 50273 1 131 . 1 . 1 51 51 TYR CB C 13 40.800 0.05 . . . . . . . 64 Y CB . 50273 1 132 . 1 . 1 51 51 TYR N N 15 118.067 0.05 . . . . . . . 64 Y N . 50273 1 133 . 1 . 1 52 52 VAL H H 1 8.342 0.05 . . . . . . . 65 V HN . 50273 1 134 . 1 . 1 52 52 VAL CA C 13 63.200 0.05 . . . . . . . 65 V CA . 50273 1 135 . 1 . 1 52 52 VAL CB C 13 34.000 0.05 . . . . . . . 65 V CB . 50273 1 136 . 1 . 1 52 52 VAL N N 15 118.642 0.05 . . . . . . . 65 V N . 50273 1 137 . 1 . 1 53 53 PHE H H 1 9.962 0.05 . . . . . . . 66 F HN . 50273 1 138 . 1 . 1 53 53 PHE CA C 13 58.200 0.05 . . . . . . . 66 F CA . 50273 1 139 . 1 . 1 53 53 PHE CB C 13 41.832 0.05 . . . . . . . 66 F CB . 50273 1 140 . 1 . 1 53 53 PHE N N 15 130.428 0.05 . . . . . . . 66 F N . 50273 1 141 . 1 . 1 54 54 LEU H H 1 9.105 0.05 . . . . . . . 67 L HN . 50273 1 142 . 1 . 1 54 54 LEU CA C 13 52.765 0.05 . . . . . . . 67 L CA . 50273 1 143 . 1 . 1 54 54 LEU CB C 13 44.600 0.05 . . . . . . . 67 L CB . 50273 1 144 . 1 . 1 54 54 LEU N N 15 120.814 0.05 . . . . . . . 67 L N . 50273 1 145 . 1 . 1 55 55 VAL H H 1 8.666 0.05 . . . . . . . 68 V HN . 50273 1 146 . 1 . 1 55 55 VAL CA C 13 64.000 0.05 . . . . . . . 68 V CA . 50273 1 147 . 1 . 1 55 55 VAL CB C 13 32.400 0.05 . . . . . . . 68 V CB . 50273 1 148 . 1 . 1 55 55 VAL N N 15 119.865 0.05 . . . . . . . 68 V N . 50273 1 149 . 1 . 1 56 56 ASP H H 1 9.384 0.05 . . . . . . . 69 D HN . 50273 1 150 . 1 . 1 56 56 ASP CA C 13 55.900 0.05 . . . . . . . 69 D CA . 50273 1 151 . 1 . 1 56 56 ASP CB C 13 42.380 0.05 . . . . . . . 69 D CB . 50273 1 152 . 1 . 1 56 56 ASP N N 15 130.115 0.05 . . . . . . . 69 D N . 50273 1 153 . 1 . 1 57 57 LYS H H 1 7.486 0.05 . . . . . . . 70 K HN . 50273 1 154 . 1 . 1 57 57 LYS CA C 13 55.550 0.05 . . . . . . . 70 K CA . 50273 1 155 . 1 . 1 57 57 LYS CB C 13 36.129 0.05 . . . . . . . 70 K CB . 50273 1 156 . 1 . 1 57 57 LYS N N 15 114.032 0.05 . . . . . . . 70 K N . 50273 1 157 . 1 . 1 58 58 ILE H H 1 8.901 0.05 . . . . . . . 71 I HN . 50273 1 158 . 1 . 1 58 58 ILE CA C 13 62.300 0.05 . . . . . . . 71 I CA . 50273 1 159 . 1 . 1 58 58 ILE CB C 13 38.000 0.05 . . . . . . . 71 I CB . 50273 1 160 . 1 . 1 58 58 ILE N N 15 124.940 0.05 . . . . . . . 71 I N . 50273 1 161 . 1 . 1 59 59 LEU H H 1 8.941 0.05 . . . . . . . 72 L HN . 50273 1 162 . 1 . 1 59 59 LEU CA C 13 56.760 0.05 . . . . . . . 72 L CA . 50273 1 163 . 1 . 1 59 59 LEU CB C 13 42.500 0.05 . . . . . . . 72 L CB . 50273 1 164 . 1 . 1 59 59 LEU N N 15 127.129 0.05 . . . . . . . 72 L N . 50273 1 165 . 1 . 1 60 60 HIS H H 1 7.724 0.05 . . . . . . . 73 H HN . 50273 1 166 . 1 . 1 60 60 HIS CA C 13 55.814 0.05 . . . . . . . 73 H CA . 50273 1 167 . 1 . 1 60 60 HIS CB C 13 32.378 0.05 . . . . . . . 73 H CB . 50273 1 168 . 1 . 1 60 60 HIS N N 15 113.225 0.05 . . . . . . . 73 H N . 50273 1 169 . 1 . 1 61 61 ALA H H 1 8.782 0.05 . . . . . . . 74 A HN . 50273 1 170 . 1 . 1 61 61 ALA CA C 13 51.979 0.05 . . . . . . . 74 A CA . 50273 1 171 . 1 . 1 61 61 ALA CB C 13 23.300 0.05 . . . . . . . 74 A CB . 50273 1 172 . 1 . 1 61 61 ALA N N 15 124.574 0.05 . . . . . . . 74 A N . 50273 1 173 . 1 . 1 62 62 LYS H H 1 8.850 0.05 . . . . . . . 75 K HN . 50273 1 174 . 1 . 1 62 62 LYS CA C 13 55.099 0.05 . . . . . . . 75 K CA . 50273 1 175 . 1 . 1 62 62 LYS CB C 13 37.000 0.05 . . . . . . . 75 K CB . 50273 1 176 . 1 . 1 62 62 LYS N N 15 120.704 0.05 . . . . . . . 75 K N . 50273 1 177 . 1 . 1 63 63 LEU H H 1 8.746 0.05 . . . . . . . 76 L HN . 50273 1 178 . 1 . 1 63 63 LEU CA C 13 53.666 0.05 . . . . . . . 76 L CA . 50273 1 179 . 1 . 1 63 63 LEU CB C 13 45.582 0.05 . . . . . . . 76 L CB . 50273 1 180 . 1 . 1 63 63 LEU N N 15 124.215 0.05 . . . . . . . 76 L N . 50273 1 181 . 1 . 1 64 64 GLN H H 1 9.033 0.05 . . . . . . . 77 Q HN . 50273 1 182 . 1 . 1 64 64 GLN CA C 13 54.440 0.05 . . . . . . . 77 Q CA . 50273 1 183 . 1 . 1 64 64 GLN CB C 13 31.900 0.05 . . . . . . . 77 Q CB . 50273 1 184 . 1 . 1 64 64 GLN N N 15 125.939 0.05 . . . . . . . 77 Q N . 50273 1 185 . 1 . 1 65 65 ILE H H 1 8.802 0.05 . . . . . . . 78 I HN . 50273 1 186 . 1 . 1 65 65 ILE CA C 13 60.922 0.05 . . . . . . . 78 I CA . 50273 1 187 . 1 . 1 65 65 ILE CB C 13 38.837 0.05 . . . . . . . 78 I CB . 50273 1 188 . 1 . 1 65 65 ILE N N 15 124.976 0.05 . . . . . . . 78 I N . 50273 1 189 . 1 . 1 66 66 THR H H 1 8.606 0.05 . . . . . . . 79 T HN . 50273 1 190 . 1 . 1 66 66 THR CA C 13 60.250 0.05 . . . . . . . 79 T CA . 50273 1 191 . 1 . 1 66 66 THR CB C 13 67.900 0.05 . . . . . . . 79 T CB . 50273 1 192 . 1 . 1 66 66 THR N N 15 122.119 0.05 . . . . . . . 79 T N . 50273 1 193 . 1 . 1 67 67 ASP H H 1 9.172 0.05 . . . . . . . 80 D HN . 50273 1 194 . 1 . 1 67 67 ASP CA C 13 54.870 0.05 . . . . . . . 80 D CA . 50273 1 195 . 1 . 1 67 67 ASP CB C 13 39.600 0.05 . . . . . . . 80 D CB . 50273 1 196 . 1 . 1 67 67 ASP N N 15 123.883 0.05 . . . . . . . 80 D N . 50273 1 197 . 1 . 1 68 68 ARG H H 1 7.978 0.05 . . . . . . . 81 R HN . 50273 1 198 . 1 . 1 68 68 ARG CA C 13 53.830 0.05 . . . . . . . 81 R CA . 50273 1 199 . 1 . 1 68 68 ARG CB C 13 31.750 0.05 . . . . . . . 81 R CB . 50273 1 200 . 1 . 1 68 68 ARG N N 15 116.139 0.05 . . . . . . . 81 R N . 50273 1 201 . 1 . 1 69 69 MET H H 1 8.504 0.05 . . . . . . . 82 M HN . 50273 1 202 . 1 . 1 69 69 MET CA C 13 55.800 0.05 . . . . . . . 82 M CA . 50273 1 203 . 1 . 1 69 69 MET CB C 13 33.780 0.05 . . . . . . . 82 M CB . 50273 1 204 . 1 . 1 69 69 MET N N 15 118.301 0.05 . . . . . . . 82 M N . 50273 1 205 . 1 . 1 70 70 GLU H H 1 8.648 0.05 . . . . . . . 83 E HN . 50273 1 206 . 1 . 1 70 70 GLU CA C 13 55.450 0.05 . . . . . . . 83 E CA . 50273 1 207 . 1 . 1 70 70 GLU CB C 13 32.000 0.05 . . . . . . . 83 E CB . 50273 1 208 . 1 . 1 70 70 GLU N N 15 122.959 0.05 . . . . . . . 83 E N . 50273 1 209 . 1 . 1 71 71 TYR H H 1 9.592 0.05 . . . . . . . 84 Y HN . 50273 1 210 . 1 . 1 71 71 TYR CA C 13 56.760 0.05 . . . . . . . 84 Y CA . 50273 1 211 . 1 . 1 71 71 TYR CB C 13 41.100 0.05 . . . . . . . 84 Y CB . 50273 1 212 . 1 . 1 71 71 TYR N N 15 122.887 0.05 . . . . . . . 84 Y N . 50273 1 213 . 1 . 1 72 72 GLN H H 1 9.179 0.05 . . . . . . . 85 Q HN . 50273 1 214 . 1 . 1 72 72 GLN CA C 13 55.200 0.05 . . . . . . . 85 Q CA . 50273 1 215 . 1 . 1 72 72 GLN CB C 13 29.876 0.05 . . . . . . . 85 Q CB . 50273 1 216 . 1 . 1 72 72 GLN N N 15 125.770 0.05 . . . . . . . 85 Q N . 50273 1 217 . 1 . 1 73 73 ILE H H 1 9.409 0.05 . . . . . . . 86 I HN . 50273 1 218 . 1 . 1 73 73 ILE CA C 13 60.400 0.05 . . . . . . . 86 I CA . 50273 1 219 . 1 . 1 73 73 ILE CB C 13 42.400 0.05 . . . . . . . 86 I CB . 50273 1 220 . 1 . 1 73 73 ILE N N 15 127.486 0.05 . . . . . . . 86 I N . 50273 1 221 . 1 . 1 74 74 ASP H H 1 8.810 0.05 . . . . . . . 87 D HN . 50273 1 222 . 1 . 1 74 74 ASP CA C 13 53.000 0.05 . . . . . . . 87 D CA . 50273 1 223 . 1 . 1 74 74 ASP CB C 13 42.850 0.05 . . . . . . . 87 D CB . 50273 1 224 . 1 . 1 74 74 ASP N N 15 127.880 0.05 . . . . . . . 87 D N . 50273 1 225 . 1 . 1 75 75 VAL H H 1 9.153 0.05 . . . . . . . 88 V HN . 50273 1 226 . 1 . 1 75 75 VAL CA C 13 59.590 0.05 . . . . . . . 88 V CA . 50273 1 227 . 1 . 1 75 75 VAL CB C 13 36.200 0.05 . . . . . . . 88 V CB . 50273 1 228 . 1 . 1 75 75 VAL N N 15 118.370 0.05 . . . . . . . 88 V N . 50273 1 229 . 1 . 1 76 76 GLN H H 1 8.907 0.05 . . . . . . . 89 Q HN . 50273 1 230 . 1 . 1 76 76 GLN CA C 13 54.890 0.05 . . . . . . . 89 Q CA . 50273 1 231 . 1 . 1 76 76 GLN CB C 13 31.750 0.05 . . . . . . . 89 Q CB . 50273 1 232 . 1 . 1 76 76 GLN N N 15 124.145 0.05 . . . . . . . 89 Q N . 50273 1 233 . 1 . 1 77 77 ILE H H 1 9.335 0.05 . . . . . . . 90 I HN . 50273 1 234 . 1 . 1 77 77 ILE CA C 13 59.750 0.05 . . . . . . . 90 I CA . 50273 1 235 . 1 . 1 77 77 ILE CB C 13 42.380 0.05 . . . . . . . 90 I CB . 50273 1 236 . 1 . 1 77 77 ILE N N 15 121.236 0.05 . . . . . . . 90 I N . 50273 1 237 . 1 . 1 78 78 SER H H 1 9.020 0.05 . . . . . . . 91 S HN . 50273 1 238 . 1 . 1 78 78 SER CA C 13 57.500 0.05 . . . . . . . 91 S CA . 50273 1 239 . 1 . 1 78 78 SER CB C 13 66.500 0.05 . . . . . . . 91 S CB . 50273 1 240 . 1 . 1 78 78 SER N N 15 114.339 0.05 . . . . . . . 91 S N . 50273 1 241 . 1 . 1 79 79 ARG H H 1 8.704 0.05 . . . . . . . 92 R HN . 50273 1 242 . 1 . 1 79 79 ARG CA C 13 58.400 0.05 . . . . . . . 92 R CA . 50273 1 243 . 1 . 1 79 79 ARG CB C 13 32.150 0.05 . . . . . . . 92 R CB . 50273 1 244 . 1 . 1 79 79 ARG N N 15 125.209 0.05 . . . . . . . 92 R N . 50273 1 245 . 1 . 1 80 80 SER H H 1 8.405 0.05 . . . . . . . 93 S HN . 50273 1 246 . 1 . 1 80 80 SER CA C 13 58.625 0.05 . . . . . . . 93 S CA . 50273 1 247 . 1 . 1 80 80 SER CB C 13 67.600 0.05 . . . . . . . 93 S CB . 50273 1 248 . 1 . 1 80 80 SER N N 15 124.841 0.05 . . . . . . . 93 S N . 50273 1 249 . 1 . 1 81 81 ASN H H 1 9.048 0.05 . . . . . . . 94 N HN . 50273 1 250 . 1 . 1 81 81 ASN CA C 13 53.250 0.05 . . . . . . . 94 N CA . 50273 1 251 . 1 . 1 81 81 ASN CB C 13 38.000 0.05 . . . . . . . 94 N CB . 50273 1 252 . 1 . 1 81 81 ASN N N 15 115.414 0.05 . . . . . . . 94 N N . 50273 1 253 . 1 . 1 82 82 CYS H H 1 8.826 0.05 . . . . . . . 95 C HN . 50273 1 254 . 1 . 1 82 82 CYS CA C 13 54.405 0.05 . . . . . . . 95 C CA . 50273 1 255 . 1 . 1 82 82 CYS CB C 13 44.500 0.05 . . . . . . . 95 C CB . 50273 1 256 . 1 . 1 82 82 CYS N N 15 119.961 0.05 . . . . . . . 95 C N . 50273 1 257 . 1 . 1 83 83 LYS H H 1 8.698 0.05 . . . . . . . 96 K HN . 50273 1 258 . 1 . 1 83 83 LYS CA C 13 56.050 0.05 . . . . . . . 96 K CA . 50273 1 259 . 1 . 1 83 83 LYS CB C 13 33.630 0.05 . . . . . . . 96 K CB . 50273 1 260 . 1 . 1 83 83 LYS N N 15 125.945 0.05 . . . . . . . 96 K N . 50273 1 261 . 1 . 1 84 84 LYS H H 1 7.944 0.05 . . . . . . . 97 K HN . 50273 1 262 . 1 . 1 84 84 LYS CA C 13 55.600 0.05 . . . . . . . 97 K CA . 50273 1 263 . 1 . 1 84 84 LYS CB C 13 32.300 0.05 . . . . . . . 97 K CB . 50273 1 264 . 1 . 1 84 84 LYS N N 15 121.261 0.05 . . . . . . . 97 K N . 50273 1 265 . 1 . 1 86 86 LEU H H 1 8.477 0.05 . . . . . . . 99 L HN . 50273 1 266 . 1 . 1 86 86 LEU CA C 13 55.750 0.05 . . . . . . . 99 L CA . 50273 1 267 . 1 . 1 86 86 LEU CB C 13 43.630 0.05 . . . . . . . 99 L CB . 50273 1 268 . 1 . 1 86 86 LEU N N 15 123.033 0.05 . . . . . . . 99 L N . 50273 1 269 . 1 . 1 87 87 ASN H H 1 8.984 0.05 . . . . . . . 100 N HN . 50273 1 270 . 1 . 1 87 87 ASN CA C 13 53.700 0.05 . . . . . . . 100 N CA . 50273 1 271 . 1 . 1 87 87 ASN CB C 13 39.250 0.05 . . . . . . . 100 N CB . 50273 1 272 . 1 . 1 87 87 ASN N N 15 122.317 0.05 . . . . . . . 100 N N . 50273 1 273 . 1 . 1 88 88 ASN H H 1 8.150 0.05 . . . . . . . 101 N HN . 50273 1 274 . 1 . 1 88 88 ASN CA C 13 53.800 0.05 . . . . . . . 101 N CA . 50273 1 275 . 1 . 1 88 88 ASN CB C 13 38.750 0.05 . . . . . . . 101 N CB . 50273 1 276 . 1 . 1 88 88 ASN N N 15 117.745 0.05 . . . . . . . 101 N N . 50273 1 277 . 1 . 1 89 89 THR H H 1 8.438 0.05 . . . . . . . 102 T HN . 50273 1 278 . 1 . 1 89 89 THR CA C 13 61.800 0.05 . . . . . . . 102 T CA . 50273 1 279 . 1 . 1 89 89 THR CB C 13 69.250 0.05 . . . . . . . 102 T CB . 50273 1 280 . 1 . 1 89 89 THR N N 15 112.419 0.05 . . . . . . . 102 T N . 50273 1 281 . 1 . 1 90 90 GLU H H 1 8.416 0.05 . . . . . . . 103 E HN . 50273 1 282 . 1 . 1 90 90 GLU CA C 13 58.450 0.05 . . . . . . . 103 E CA . 50273 1 283 . 1 . 1 90 90 GLU CB C 13 29.900 0.05 . . . . . . . 103 E CB . 50273 1 284 . 1 . 1 90 90 GLU N N 15 122.792 0.05 . . . . . . . 103 E N . 50273 1 285 . 1 . 1 91 91 ASN H H 1 8.609 0.05 . . . . . . . 104 N HN . 50273 1 286 . 1 . 1 91 91 ASN CA C 13 53.000 0.05 . . . . . . . 104 N CA . 50273 1 287 . 1 . 1 91 91 ASN CB C 13 38.600 0.05 . . . . . . . 104 N CB . 50273 1 288 . 1 . 1 91 91 ASN N N 15 117.272 0.05 . . . . . . . 104 N N . 50273 1 289 . 1 . 1 92 92 CYS H H 1 7.828 0.05 . . . . . . . 105 C HN . 50273 1 290 . 1 . 1 92 92 CYS CA C 13 55.600 0.05 . . . . . . . 105 C CA . 50273 1 291 . 1 . 1 92 92 CYS CB C 13 41.800 0.05 . . . . . . . 105 C CB . 50273 1 292 . 1 . 1 92 92 CYS N N 15 120.999 0.05 . . . . . . . 105 C N . 50273 1 293 . 1 . 1 93 93 ILE H H 1 8.535 0.05 . . . . . . . 106 I HN . 50273 1 294 . 1 . 1 93 93 ILE CA C 13 58.800 0.05 . . . . . . . 106 I CA . 50273 1 295 . 1 . 1 93 93 ILE CB C 13 39.800 0.05 . . . . . . . 106 I CB . 50273 1 296 . 1 . 1 93 93 ILE N N 15 118.783 0.05 . . . . . . . 106 I N . 50273 1 297 . 1 . 1 95 95 GLN H H 1 8.380 0.05 . . . . . . . 108 Q HN . 50273 1 298 . 1 . 1 95 95 GLN CA C 13 56.500 0.05 . . . . . . . 108 Q CA . 50273 1 299 . 1 . 1 95 95 GLN CB C 13 29.850 0.05 . . . . . . . 108 Q CB . 50273 1 300 . 1 . 1 95 95 GLN N N 15 121.878 0.05 . . . . . . . 108 Q N . 50273 1 301 . 1 . 1 96 96 LYS H H 1 8.377 0.05 . . . . . . . 109 K HN . 50273 1 302 . 1 . 1 96 96 LYS CA C 13 55.200 0.05 . . . . . . . 109 K CA . 50273 1 303 . 1 . 1 96 96 LYS CB C 13 33.600 0.05 . . . . . . . 109 K CB . 50273 1 304 . 1 . 1 96 96 LYS N N 15 122.861 0.05 . . . . . . . 109 K N . 50273 1 305 . 1 . 1 97 97 LYS H H 1 8.110 0.05 . . . . . . . 110 K HN . 50273 1 306 . 1 . 1 97 97 LYS CA C 13 54.700 0.05 . . . . . . . 110 K CA . 50273 1 307 . 1 . 1 97 97 LYS CB C 13 32.063 0.05 . . . . . . . 110 K CB . 50273 1 308 . 1 . 1 97 97 LYS N N 15 124.166 0.05 . . . . . . . 110 K N . 50273 1 309 . 1 . 1 99 99 GLU H H 1 9.628 0.05 . . . . . . . 112 E HN . 50273 1 310 . 1 . 1 99 99 GLU CA C 13 58.630 0.05 . . . . . . . 112 E CA . 50273 1 311 . 1 . 1 99 99 GLU CB C 13 28.600 0.05 . . . . . . . 112 E CB . 50273 1 312 . 1 . 1 99 99 GLU N N 15 115.626 0.05 . . . . . . . 112 E N . 50273 1 313 . 1 . 1 100 100 LEU H H 1 7.611 0.05 . . . . . . . 113 L HN . 50273 1 314 . 1 . 1 100 100 LEU CA C 13 53.720 0.05 . . . . . . . 113 L CA . 50273 1 315 . 1 . 1 100 100 LEU CB C 13 45.400 0.05 . . . . . . . 113 L CB . 50273 1 316 . 1 . 1 100 100 LEU N N 15 117.968 0.05 . . . . . . . 113 L N . 50273 1 317 . 1 . 1 101 101 GLU H H 1 7.392 0.05 . . . . . . . 114 E HN . 50273 1 318 . 1 . 1 101 101 GLU CA C 13 57.450 0.05 . . . . . . . 114 E CA . 50273 1 319 . 1 . 1 101 101 GLU CB C 13 30.000 0.05 . . . . . . . 114 E CB . 50273 1 320 . 1 . 1 101 101 GLU N N 15 123.169 0.05 . . . . . . . 114 E N . 50273 1 321 . 1 . 1 102 102 LYS H H 1 8.722 0.05 . . . . . . . 115 K HN . 50273 1 322 . 1 . 1 102 102 LYS CA C 13 57.700 0.05 . . . . . . . 115 K CA . 50273 1 323 . 1 . 1 102 102 LYS CB C 13 35.400 0.05 . . . . . . . 115 K CB . 50273 1 324 . 1 . 1 102 102 LYS N N 15 125.817 0.05 . . . . . . . 115 K N . 50273 1 325 . 1 . 1 103 103 LYS H H 1 8.863 0.05 . . . . . . . 116 K HN . 50273 1 326 . 1 . 1 103 103 LYS CA C 13 54.800 0.05 . . . . . . . 116 K CA . 50273 1 327 . 1 . 1 103 103 LYS CB C 13 35.740 0.05 . . . . . . . 116 K CB . 50273 1 328 . 1 . 1 103 103 LYS N N 15 127.644 0.05 . . . . . . . 116 K N . 50273 1 329 . 1 . 1 104 104 MET H H 1 8.999 0.05 . . . . . . . 117 M HN . 50273 1 330 . 1 . 1 104 104 MET CA C 13 54.700 0.05 . . . . . . . 117 M CA . 50273 1 331 . 1 . 1 104 104 MET CB C 13 38.700 0.05 . . . . . . . 117 M CB . 50273 1 332 . 1 . 1 104 104 MET N N 15 118.004 0.05 . . . . . . . 117 M N . 50273 1 333 . 1 . 1 105 105 SER H H 1 9.153 0.05 . . . . . . . 118 S HN . 50273 1 334 . 1 . 1 105 105 SER CA C 13 56.800 0.05 . . . . . . . 118 S CA . 50273 1 335 . 1 . 1 105 105 SER CB C 13 64.301 0.05 . . . . . . . 118 S CB . 50273 1 336 . 1 . 1 105 105 SER N N 15 116.747 0.05 . . . . . . . 118 S N . 50273 1 337 . 1 . 1 106 106 CYS H H 1 9.152 0.05 . . . . . . . 119 C HN . 50273 1 338 . 1 . 1 106 106 CYS CA C 13 55.502 0.05 . . . . . . . 119 C CA . 50273 1 339 . 1 . 1 106 106 CYS CB C 13 49.299 0.05 . . . . . . . 119 C CB . 50273 1 340 . 1 . 1 106 106 CYS N N 15 123.122 0.05 . . . . . . . 119 C N . 50273 1 341 . 1 . 1 107 107 SER H H 1 8.701 0.05 . . . . . . . 120 S HN . 50273 1 342 . 1 . 1 107 107 SER CA C 13 57.002 0.05 . . . . . . . 120 S CA . 50273 1 343 . 1 . 1 107 107 SER CB C 13 64.498 0.05 . . . . . . . 120 S CB . 50273 1 344 . 1 . 1 107 107 SER N N 15 117.888 0.05 . . . . . . . 120 S N . 50273 1 345 . 1 . 1 108 108 PHE H H 1 9.543 0.05 . . . . . . . 121 F HN . 50273 1 346 . 1 . 1 108 108 PHE CA C 13 54.852 0.05 . . . . . . . 121 F CA . 50273 1 347 . 1 . 1 108 108 PHE CB C 13 42.400 0.05 . . . . . . . 121 F CB . 50273 1 348 . 1 . 1 108 108 PHE N N 15 126.473 0.05 . . . . . . . 121 F N . 50273 1 349 . 1 . 1 109 109 LEU H H 1 8.574 0.05 . . . . . . . 122 L HN . 50273 1 350 . 1 . 1 109 109 LEU CA C 13 54.301 0.05 . . . . . . . 122 L CA . 50273 1 351 . 1 . 1 109 109 LEU CB C 13 43.998 0.05 . . . . . . . 122 L CB . 50273 1 352 . 1 . 1 109 109 LEU N N 15 125.076 0.05 . . . . . . . 122 L N . 50273 1 353 . 1 . 1 110 110 VAL H H 1 9.714 0.05 . . . . . . . 123 V HN . 50273 1 354 . 1 . 1 110 110 VAL CA C 13 60.999 0.05 . . . . . . . 123 V CA . 50273 1 355 . 1 . 1 110 110 VAL CB C 13 35.500 0.05 . . . . . . . 123 V CB . 50273 1 356 . 1 . 1 110 110 VAL N N 15 127.998 0.05 . . . . . . . 123 V N . 50273 1 357 . 1 . 1 111 111 GLY H H 1 9.575 0.05 . . . . . . . 124 G HN . 50273 1 358 . 1 . 1 111 111 GLY CA C 13 44.635 0.05 . . . . . . . 124 G CA . 50273 1 359 . 1 . 1 111 111 GLY N N 15 114.886 0.05 . . . . . . . 124 G N . 50273 1 360 . 1 . 1 112 112 ALA H H 1 9.050 0.05 . . . . . . . 125 A HN . 50273 1 361 . 1 . 1 112 112 ALA CA C 13 51.100 0.05 . . . . . . . 125 A CA . 50273 1 362 . 1 . 1 112 112 ALA CB C 13 23.002 0.05 . . . . . . . 125 A CB . 50273 1 363 . 1 . 1 112 112 ALA N N 15 125.553 0.05 . . . . . . . 125 A N . 50273 1 364 . 1 . 1 113 113 LEU H H 1 8.118 0.05 . . . . . . . 126 L HN . 50273 1 365 . 1 . 1 113 113 LEU CA C 13 51.503 0.05 . . . . . . . 126 L CA . 50273 1 366 . 1 . 1 113 113 LEU CB C 13 40.297 0.05 . . . . . . . 126 L CB . 50273 1 367 . 1 . 1 113 113 LEU N N 15 122.618 0.05 . . . . . . . 126 L N . 50273 1 368 . 1 . 1 115 115 TRP H H 1 6.874 0.05 . . . . . . . 128 W HN . 50273 1 369 . 1 . 1 115 115 TRP CA C 13 58.334 0.05 . . . . . . . 128 W CA . 50273 1 370 . 1 . 1 115 115 TRP CB C 13 27.500 0.05 . . . . . . . 128 W CB . 50273 1 371 . 1 . 1 115 115 TRP N N 15 113.234 0.05 . . . . . . . 128 W N . 50273 1 372 . 1 . 1 116 116 ASN H H 1 6.990 0.05 . . . . . . . 129 N HN . 50273 1 373 . 1 . 1 116 116 ASN CA C 13 52.503 0.05 . . . . . . . 129 N CA . 50273 1 374 . 1 . 1 116 116 ASN CB C 13 39.400 0.05 . . . . . . . 129 N CB . 50273 1 375 . 1 . 1 116 116 ASN N N 15 116.439 0.05 . . . . . . . 129 N N . 50273 1 376 . 1 . 1 117 117 GLY H H 1 7.843 0.05 . . . . . . . 130 G HN . 50273 1 377 . 1 . 1 117 117 GLY CA C 13 46.300 0.05 . . . . . . . 130 G CA . 50273 1 378 . 1 . 1 117 117 GLY N N 15 108.572 0.05 . . . . . . . 130 G N . 50273 1 379 . 1 . 1 118 118 GLU H H 1 7.200 0.05 . . . . . . . 131 E HN . 50273 1 380 . 1 . 1 118 118 GLU CA C 13 56.051 0.05 . . . . . . . 131 E CA . 50273 1 381 . 1 . 1 118 118 GLU CB C 13 31.130 0.05 . . . . . . . 131 E CB . 50273 1 382 . 1 . 1 118 118 GLU N N 15 118.866 0.05 . . . . . . . 131 E N . 50273 1 383 . 1 . 1 119 119 PHE H H 1 7.890 0.05 . . . . . . . 132 F HN . 50273 1 384 . 1 . 1 119 119 PHE CA C 13 56.360 0.05 . . . . . . . 132 F CA . 50273 1 385 . 1 . 1 119 119 PHE CB C 13 41.127 0.05 . . . . . . . 132 F CB . 50273 1 386 . 1 . 1 119 119 PHE N N 15 121.312 0.05 . . . . . . . 132 F N . 50273 1 387 . 1 . 1 120 120 ASN H H 1 8.852 0.05 . . . . . . . 133 N HN . 50273 1 388 . 1 . 1 120 120 ASN CA C 13 52.761 0.05 . . . . . . . 133 N CA . 50273 1 389 . 1 . 1 120 120 ASN CB C 13 42.374 0.05 . . . . . . . 133 N CB . 50273 1 390 . 1 . 1 120 120 ASN N N 15 116.353 0.05 . . . . . . . 133 N N . 50273 1 391 . 1 . 1 121 121 LEU H H 1 9.690 0.05 . . . . . . . 134 L HN . 50273 1 392 . 1 . 1 121 121 LEU CA C 13 55.338 0.05 . . . . . . . 134 L CA . 50273 1 393 . 1 . 1 121 121 LEU CB C 13 41.754 0.05 . . . . . . . 134 L CB . 50273 1 394 . 1 . 1 121 121 LEU N N 15 127.030 0.05 . . . . . . . 134 L N . 50273 1 395 . 1 . 1 122 122 LEU H H 1 9.172 0.05 . . . . . . . 135 L HN . 50273 1 396 . 1 . 1 122 122 LEU CA C 13 56.744 0.05 . . . . . . . 135 L CA . 50273 1 397 . 1 . 1 122 122 LEU CB C 13 42.199 0.05 . . . . . . . 135 L CB . 50273 1 398 . 1 . 1 122 122 LEU N N 15 129.963 0.05 . . . . . . . 135 L N . 50273 1 399 . 1 . 1 123 123 SER H H 1 7.858 0.05 . . . . . . . 136 S HN . 50273 1 400 . 1 . 1 123 123 SER CA C 13 58.328 0.05 . . . . . . . 136 S CA . 50273 1 401 . 1 . 1 123 123 SER CB C 13 64.799 0.05 . . . . . . . 136 S CB . 50273 1 402 . 1 . 1 123 123 SER N N 15 110.512 0.05 . . . . . . . 136 S N . 50273 1 403 . 1 . 1 124 124 LYS H H 1 8.735 0.05 . . . . . . . 137 K HN . 50273 1 404 . 1 . 1 124 124 LYS CA C 13 55.100 0.05 . . . . . . . 137 K CA . 50273 1 405 . 1 . 1 124 124 LYS CB C 13 36.124 0.05 . . . . . . . 137 K CB . 50273 1 406 . 1 . 1 124 124 LYS N N 15 120.476 0.05 . . . . . . . 137 K N . 50273 1 407 . 1 . 1 125 125 GLU H H 1 7.961 0.05 . . . . . . . 138 E HN . 50273 1 408 . 1 . 1 125 125 GLU CA C 13 56.499 0.05 . . . . . . . 138 E CA . 50273 1 409 . 1 . 1 125 125 GLU CB C 13 32.360 0.05 . . . . . . . 138 E CB . 50273 1 410 . 1 . 1 125 125 GLU N N 15 121.941 0.05 . . . . . . . 138 E N . 50273 1 411 . 1 . 1 126 126 CYS H H 1 9.020 0.05 . . . . . . . 139 C HN . 50273 1 412 . 1 . 1 126 126 CYS CA C 13 55.999 0.05 . . . . . . . 139 C CA . 50273 1 413 . 1 . 1 126 126 CYS CB C 13 49.500 0.05 . . . . . . . 139 C CB . 50273 1 414 . 1 . 1 126 126 CYS N N 15 124.659 0.05 . . . . . . . 139 C N . 50273 1 415 . 1 . 1 127 127 LYS H H 1 8.965 0.05 . . . . . . . 140 K HN . 50273 1 416 . 1 . 1 127 127 LYS CA C 13 54.700 0.05 . . . . . . . 140 K CA . 50273 1 417 . 1 . 1 127 127 LYS CB C 13 36.100 0.05 . . . . . . . 140 K CB . 50273 1 418 . 1 . 1 127 127 LYS N N 15 121.137 0.05 . . . . . . . 140 K N . 50273 1 419 . 1 . 1 128 128 ASP H H 1 8.533 0.05 . . . . . . . 141 D HN . 50273 1 420 . 1 . 1 128 128 ASP CA C 13 56.113 0.05 . . . . . . . 141 D CA . 50273 1 421 . 1 . 1 128 128 ASP CB C 13 41.128 0.05 . . . . . . . 141 D CB . 50273 1 422 . 1 . 1 128 128 ASP N N 15 122.772 0.05 . . . . . . . 141 D N . 50273 1 423 . 1 . 1 129 129 VAL H H 1 7.773 0.05 . . . . . . . 142 V HN . 50273 1 424 . 1 . 1 129 129 VAL CA C 13 63.763 0.05 . . . . . . . 142 V CA . 50273 1 425 . 1 . 1 129 129 VAL CB C 13 33.319 0.05 . . . . . . . 142 V CB . 50273 1 426 . 1 . 1 129 129 VAL N N 15 124.076 0.05 . . . . . . . 142 V N . 50273 1 stop_ save_