data_27015 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27015 _Entry.Title ; Chemical shift assignments (HN,N,CA,CB) of reduced c-NmDsbD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-26 _Entry.Accession_date 2017-01-26 _Entry.Last_release_date 2017-01-30 _Entry.Original_release_date 2017-01-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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 . 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 Roxanne Smith . P. . . 27015 2 Biswaranjan Mohanty . . . . 27015 3 Martin Williams . L. . . 27015 4 Begona Heras . . . . 27015 5 Martin Scanlon . J. . . 27015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 255 27015 '15N chemical shifts' 124 27015 '1H chemical shifts' 124 27015 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-02-06 2017-01-26 update BMRB 'update entry citation' 27015 1 . . 2017-06-30 2017-01-26 original author 'original release' 27015 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27012 'oxidised n-NmDsbD' 27015 BMRB 27013 'reduced n-NmDsbD' 27015 BMRB 27014 'oxidised c-NmDsbD' 27015 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27015 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28589218 _Citation.Full_citation . _Citation.Title ; H(N), N, C(alpha) and C(beta) assignments of the two periplasmic domains of Neisseria meningitidis DsbD ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 11 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 181 _Citation.Page_last 186 _Citation.Year 2017 _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 Roxanne Smith R. P. . . 27015 1 2 Biswaranjan Mohanty B. . . . 27015 1 3 Martin Williams M. L. . . 27015 1 4 Martin Scanlon M. J. . . 27015 1 5 Begona Heras B. . . . 27015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27015 _Assembly.ID 1 _Assembly.Name 'c-NmDsbD monomer' _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 . _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 'C-terminal periplasmic domain NmDsbD' 1 $Reduced_c-NmDsbD A . no native no no . . . 27015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Reduced_c-NmDsbD _Entity.Sf_category entity _Entity.Sf_framecode Reduced_c-NmDsbD _Entity.Entry_ID 27015 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Reduced_c-NmDsbD _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 ; MHHHHHHSSGVDLGTENLYF QSNAMFADTAALKAAMDTAL KEHPDKPVVLDFYADWCISC KEMAAYTLNQPEVHQAVDME RFFQIDVTANKPEHQALLKE YGLFGPPGVFVVRSDGSRSE PLLGFVKADKFIEWYEQNR ; _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 139 _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 . MET . 27015 1 2 . HIS . 27015 1 3 . HIS . 27015 1 4 . HIS . 27015 1 5 . HIS . 27015 1 6 . HIS . 27015 1 7 . HIS . 27015 1 8 . SER . 27015 1 9 . SER . 27015 1 10 . GLY . 27015 1 11 . VAL . 27015 1 12 . ASP . 27015 1 13 . LEU . 27015 1 14 . GLY . 27015 1 15 . THR . 27015 1 16 . GLU . 27015 1 17 . ASN . 27015 1 18 . LEU . 27015 1 19 . TYR . 27015 1 20 . PHE . 27015 1 21 . GLN . 27015 1 22 . SER . 27015 1 23 . ASN . 27015 1 24 . ALA . 27015 1 25 . MET . 27015 1 26 . PHE . 27015 1 27 . ALA . 27015 1 28 . ASP . 27015 1 29 . THR . 27015 1 30 . ALA . 27015 1 31 . ALA . 27015 1 32 . LEU . 27015 1 33 . LYS . 27015 1 34 . ALA . 27015 1 35 . ALA . 27015 1 36 . MET . 27015 1 37 . ASP . 27015 1 38 . THR . 27015 1 39 . ALA . 27015 1 40 . LEU . 27015 1 41 . LYS . 27015 1 42 . GLU . 27015 1 43 . HIS . 27015 1 44 . PRO . 27015 1 45 . ASP . 27015 1 46 . LYS . 27015 1 47 . PRO . 27015 1 48 . VAL . 27015 1 49 . VAL . 27015 1 50 . LEU . 27015 1 51 . ASP . 27015 1 52 . PHE . 27015 1 53 . TYR . 27015 1 54 . ALA . 27015 1 55 . ASP . 27015 1 56 . TRP . 27015 1 57 . CYS . 27015 1 58 . ILE . 27015 1 59 . SER . 27015 1 60 . CYS . 27015 1 61 . LYS . 27015 1 62 . GLU . 27015 1 63 . MET . 27015 1 64 . ALA . 27015 1 65 . ALA . 27015 1 66 . TYR . 27015 1 67 . THR . 27015 1 68 . LEU . 27015 1 69 . ASN . 27015 1 70 . GLN . 27015 1 71 . PRO . 27015 1 72 . GLU . 27015 1 73 . VAL . 27015 1 74 . HIS . 27015 1 75 . GLN . 27015 1 76 . ALA . 27015 1 77 . VAL . 27015 1 78 . ASP . 27015 1 79 . MET . 27015 1 80 . GLU . 27015 1 81 . ARG . 27015 1 82 . PHE . 27015 1 83 . PHE . 27015 1 84 . GLN . 27015 1 85 . ILE . 27015 1 86 . ASP . 27015 1 87 . VAL . 27015 1 88 . THR . 27015 1 89 . ALA . 27015 1 90 . ASN . 27015 1 91 . LYS . 27015 1 92 . PRO . 27015 1 93 . GLU . 27015 1 94 . HIS . 27015 1 95 . GLN . 27015 1 96 . ALA . 27015 1 97 . LEU . 27015 1 98 . LEU . 27015 1 99 . LYS . 27015 1 100 . GLU . 27015 1 101 . TYR . 27015 1 102 . GLY . 27015 1 103 . LEU . 27015 1 104 . PHE . 27015 1 105 . GLY . 27015 1 106 . PRO . 27015 1 107 . PRO . 27015 1 108 . GLY . 27015 1 109 . VAL . 27015 1 110 . PHE . 27015 1 111 . VAL . 27015 1 112 . VAL . 27015 1 113 . ARG . 27015 1 114 . SER . 27015 1 115 . ASP . 27015 1 116 . GLY . 27015 1 117 . SER . 27015 1 118 . ARG . 27015 1 119 . SER . 27015 1 120 . GLU . 27015 1 121 . PRO . 27015 1 122 . LEU . 27015 1 123 . LEU . 27015 1 124 . GLY . 27015 1 125 . PHE . 27015 1 126 . VAL . 27015 1 127 . LYS . 27015 1 128 . ALA . 27015 1 129 . ASP . 27015 1 130 . LYS . 27015 1 131 . PHE . 27015 1 132 . ILE . 27015 1 133 . GLU . 27015 1 134 . TRP . 27015 1 135 . TYR . 27015 1 136 . GLU . 27015 1 137 . GLN . 27015 1 138 . ASN . 27015 1 139 . ARG . 27015 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 27015 1 . HIS 2 2 27015 1 . HIS 3 3 27015 1 . HIS 4 4 27015 1 . HIS 5 5 27015 1 . HIS 6 6 27015 1 . HIS 7 7 27015 1 . SER 8 8 27015 1 . SER 9 9 27015 1 . GLY 10 10 27015 1 . VAL 11 11 27015 1 . ASP 12 12 27015 1 . LEU 13 13 27015 1 . GLY 14 14 27015 1 . THR 15 15 27015 1 . GLU 16 16 27015 1 . ASN 17 17 27015 1 . LEU 18 18 27015 1 . TYR 19 19 27015 1 . PHE 20 20 27015 1 . GLN 21 21 27015 1 . SER 22 22 27015 1 . ASN 23 23 27015 1 . ALA 24 24 27015 1 . MET 25 25 27015 1 . PHE 26 26 27015 1 . ALA 27 27 27015 1 . ASP 28 28 27015 1 . THR 29 29 27015 1 . ALA 30 30 27015 1 . ALA 31 31 27015 1 . LEU 32 32 27015 1 . LYS 33 33 27015 1 . ALA 34 34 27015 1 . ALA 35 35 27015 1 . MET 36 36 27015 1 . ASP 37 37 27015 1 . THR 38 38 27015 1 . ALA 39 39 27015 1 . LEU 40 40 27015 1 . LYS 41 41 27015 1 . GLU 42 42 27015 1 . HIS 43 43 27015 1 . PRO 44 44 27015 1 . ASP 45 45 27015 1 . LYS 46 46 27015 1 . PRO 47 47 27015 1 . VAL 48 48 27015 1 . VAL 49 49 27015 1 . LEU 50 50 27015 1 . ASP 51 51 27015 1 . PHE 52 52 27015 1 . TYR 53 53 27015 1 . ALA 54 54 27015 1 . ASP 55 55 27015 1 . TRP 56 56 27015 1 . CYS 57 57 27015 1 . ILE 58 58 27015 1 . SER 59 59 27015 1 . CYS 60 60 27015 1 . LYS 61 61 27015 1 . GLU 62 62 27015 1 . MET 63 63 27015 1 . ALA 64 64 27015 1 . ALA 65 65 27015 1 . TYR 66 66 27015 1 . THR 67 67 27015 1 . LEU 68 68 27015 1 . ASN 69 69 27015 1 . GLN 70 70 27015 1 . PRO 71 71 27015 1 . GLU 72 72 27015 1 . VAL 73 73 27015 1 . HIS 74 74 27015 1 . GLN 75 75 27015 1 . ALA 76 76 27015 1 . VAL 77 77 27015 1 . ASP 78 78 27015 1 . MET 79 79 27015 1 . GLU 80 80 27015 1 . ARG 81 81 27015 1 . PHE 82 82 27015 1 . PHE 83 83 27015 1 . GLN 84 84 27015 1 . ILE 85 85 27015 1 . ASP 86 86 27015 1 . VAL 87 87 27015 1 . THR 88 88 27015 1 . ALA 89 89 27015 1 . ASN 90 90 27015 1 . LYS 91 91 27015 1 . PRO 92 92 27015 1 . GLU 93 93 27015 1 . HIS 94 94 27015 1 . GLN 95 95 27015 1 . ALA 96 96 27015 1 . LEU 97 97 27015 1 . LEU 98 98 27015 1 . LYS 99 99 27015 1 . GLU 100 100 27015 1 . TYR 101 101 27015 1 . GLY 102 102 27015 1 . LEU 103 103 27015 1 . PHE 104 104 27015 1 . GLY 105 105 27015 1 . PRO 106 106 27015 1 . PRO 107 107 27015 1 . GLY 108 108 27015 1 . VAL 109 109 27015 1 . PHE 110 110 27015 1 . VAL 111 111 27015 1 . VAL 112 112 27015 1 . ARG 113 113 27015 1 . SER 114 114 27015 1 . ASP 115 115 27015 1 . GLY 116 116 27015 1 . SER 117 117 27015 1 . ARG 118 118 27015 1 . SER 119 119 27015 1 . GLU 120 120 27015 1 . PRO 121 121 27015 1 . LEU 122 122 27015 1 . LEU 123 123 27015 1 . GLY 124 124 27015 1 . PHE 125 125 27015 1 . VAL 126 126 27015 1 . LYS 127 127 27015 1 . ALA 128 128 27015 1 . ASP 129 129 27015 1 . LYS 130 130 27015 1 . PHE 131 131 27015 1 . ILE 132 132 27015 1 . GLU 133 133 27015 1 . TRP 134 134 27015 1 . TYR 135 135 27015 1 . GLU 136 136 27015 1 . GLN 137 137 27015 1 . ASN 138 138 27015 1 . ARG 139 139 27015 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 27015 _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 $Reduced_c-NmDsbD . 487 organism . 'Neisseria meningitidis' 'Neisseria meningitidis' . . Bacteria . Neisseria meningitidis . . . . . . . . . . . . . 27015 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 27015 _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 $Reduced_c-NmDsbD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pMCSG7 . . . 27015 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27015 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM protein; 10 mM Sodium Phosphate; 50 mM NaCl; 25 mM DTT pH 6.5' _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 'Reduced c-NmDsbD' '[U-98% 13C; U-98% 15N]' . . 1 $Reduced_c-NmDsbD . . 1 . . mM . . . . 27015 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27015 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27015 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27015 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27015 1 6 DTT 'natural abundance' . . . . . . 40 . . mM . . . . 27015 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 27015 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 27015 1 pressure 1 . atm 27015 1 temperature 298 . K 27015 1 stop_ save_ ############################ # Computer software used # ############################ save_UNIO-MATCH _Software.Sf_category software _Software.Sf_framecode UNIO-MATCH _Software.Entry_ID 27015 _Software.ID 2 _Software.Type . _Software.Name UNIO-MATCH _Software.Version 2.0.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Volk,J., Herrmann,T.,Wuthrich,K.' . . 27015 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27015 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27015 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller, K. and Wuthrich, K.' . . 27015 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 27015 3 'data analysis' 27015 3 'peak picking' 27015 3 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 27015 _Software.ID 1 _Software.Type . _Software.Name Topspin _Software.Version 3.2 _Software.DOI . _Software.Details Topspin3.2(pl6) loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27015 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Acquisition 27015 1 processing 27015 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 27015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27015 _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 . 600 . . . 27015 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 27015 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D [15N,1H]-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27015 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27015 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27015 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27015 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 27015 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27015 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27015 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27015 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 27015 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.25 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D [15N,1H]-HSQC' . . . 27015 1 2 '3D HNCA' . . . 27015 1 3 '3D CBCA(CO)NH' . . . 27015 1 4 '3D HNCACB' . . . 27015 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 8 8 SER CA C 13 58.213 0.3 . 1 . . . . . 8 SER CA . 27015 1 2 . 1 1 8 8 SER CB C 13 63.556 0.3 . 1 . . . . . 8 SER CB . 27015 1 3 . 1 1 9 9 SER H H 1 8.513 0.02 . 1 . . . . . 9 SER H . 27015 1 4 . 1 1 9 9 SER CA C 13 58.516 0.3 . 1 . . . . . 9 SER CA . 27015 1 5 . 1 1 9 9 SER CB C 13 63.824 0.3 . 1 . . . . . 9 SER CB . 27015 1 6 . 1 1 9 9 SER N N 15 118.339 0.25 . 1 . . . . . 9 SER N . 27015 1 7 . 1 1 10 10 GLY H H 1 8.432 0.02 . 1 . . . . . 10 GLY H . 27015 1 8 . 1 1 10 10 GLY CA C 13 45.345 0.3 . 1 . . . . . 10 GLY CA . 27015 1 9 . 1 1 10 10 GLY N N 15 111.168 0.25 . 1 . . . . . 10 GLY N . 27015 1 10 . 1 1 11 11 VAL H H 1 7.885 0.02 . 1 . . . . . 11 VAL H . 27015 1 11 . 1 1 11 11 VAL CA C 13 61.921 0.3 . 1 . . . . . 11 VAL CA . 27015 1 12 . 1 1 11 11 VAL CB C 13 32.729 0.3 . 1 . . . . . 11 VAL CB . 27015 1 13 . 1 1 11 11 VAL N N 15 119.113 0.25 . 1 . . . . . 11 VAL N . 27015 1 14 . 1 1 12 12 ASP H H 1 8.393 0.02 . 1 . . . . . 12 ASP H . 27015 1 15 . 1 1 12 12 ASP CA C 13 54.100 0.3 . 1 . . . . . 12 ASP CA . 27015 1 16 . 1 1 12 12 ASP CB C 13 41.090 0.3 . 1 . . . . . 12 ASP CB . 27015 1 17 . 1 1 12 12 ASP N N 15 124.274 0.25 . 1 . . . . . 12 ASP N . 27015 1 18 . 1 1 13 13 LEU H H 1 8.344 0.02 . 1 . . . . . 13 LEU H . 27015 1 19 . 1 1 13 13 LEU CA C 13 55.395 0.3 . 1 . . . . . 13 LEU CA . 27015 1 20 . 1 1 13 13 LEU CB C 13 42.143 0.3 . 1 . . . . . 13 LEU CB . 27015 1 21 . 1 1 13 13 LEU N N 15 124.092 0.25 . 1 . . . . . 13 LEU N . 27015 1 22 . 1 1 14 14 GLY H H 1 8.540 0.02 . 1 . . . . . 14 GLY H . 27015 1 23 . 1 1 14 14 GLY CA C 13 45.518 0.3 . 1 . . . . . 14 GLY CA . 27015 1 24 . 1 1 14 14 GLY N N 15 109.654 0.25 . 1 . . . . . 14 GLY N . 27015 1 25 . 1 1 15 15 THR H H 1 7.967 0.02 . 1 . . . . . 15 THR H . 27015 1 26 . 1 1 15 15 THR CA C 13 61.937 0.3 . 1 . . . . . 15 THR CA . 27015 1 27 . 1 1 15 15 THR CB C 13 69.507 0.3 . 1 . . . . . 15 THR CB . 27015 1 28 . 1 1 15 15 THR N N 15 113.173 0.25 . 1 . . . . . 15 THR N . 27015 1 29 . 1 1 16 16 GLU H H 1 8.526 0.02 . 1 . . . . . 16 GLU H . 27015 1 30 . 1 1 16 16 GLU CA C 13 56.937 0.3 . 1 . . . . . 16 GLU CA . 27015 1 31 . 1 1 16 16 GLU CB C 13 29.940 0.3 . 1 . . . . . 16 GLU CB . 27015 1 32 . 1 1 16 16 GLU N N 15 123.105 0.25 . 1 . . . . . 16 GLU N . 27015 1 33 . 1 1 17 17 ASN H H 1 8.360 0.02 . 1 . . . . . 17 ASN H . 27015 1 34 . 1 1 17 17 ASN CA C 13 53.169 0.3 . 1 . . . . . 17 ASN CA . 27015 1 35 . 1 1 17 17 ASN CB C 13 38.721 0.3 . 1 . . . . . 17 ASN CB . 27015 1 36 . 1 1 17 17 ASN N N 15 119.408 0.25 . 1 . . . . . 17 ASN N . 27015 1 37 . 1 1 18 18 LEU H H 1 8.053 0.02 . 1 . . . . . 18 LEU H . 27015 1 38 . 1 1 18 18 LEU CA C 13 55.067 0.3 . 1 . . . . . 18 LEU CA . 27015 1 39 . 1 1 18 18 LEU CB C 13 42.194 0.3 . 1 . . . . . 18 LEU CB . 27015 1 40 . 1 1 18 18 LEU N N 15 122.461 0.25 . 1 . . . . . 18 LEU N . 27015 1 41 . 1 1 19 19 TYR H H 1 7.952 0.02 . 1 . . . . . 19 TYR H . 27015 1 42 . 1 1 19 19 TYR CA C 13 57.567 0.3 . 1 . . . . . 19 TYR CA . 27015 1 43 . 1 1 19 19 TYR CB C 13 38.647 0.3 . 1 . . . . . 19 TYR CB . 27015 1 44 . 1 1 19 19 TYR N N 15 120.625 0.25 . 1 . . . . . 19 TYR N . 27015 1 45 . 1 1 20 20 PHE H H 1 8.084 0.02 . 1 . . . . . 20 PHE H . 27015 1 46 . 1 1 20 20 PHE CA C 13 57.879 0.3 . 1 . . . . . 20 PHE CA . 27015 1 47 . 1 1 20 20 PHE CB C 13 39.892 0.3 . 1 . . . . . 20 PHE CB . 27015 1 48 . 1 1 20 20 PHE N N 15 122.630 0.25 . 1 . . . . . 20 PHE N . 27015 1 49 . 1 1 21 21 GLN H H 1 7.856 0.02 . 1 . . . . . 21 GLN H . 27015 1 50 . 1 1 21 21 GLN CA C 13 54.971 0.3 . 1 . . . . . 21 GLN CA . 27015 1 51 . 1 1 21 21 GLN CB C 13 30.013 0.3 . 1 . . . . . 21 GLN CB . 27015 1 52 . 1 1 21 21 GLN N N 15 124.483 0.25 . 1 . . . . . 21 GLN N . 27015 1 53 . 1 1 22 22 SER H H 1 8.171 0.02 . 1 . . . . . 22 SER H . 27015 1 54 . 1 1 22 22 SER CA C 13 58.394 0.3 . 1 . . . . . 22 SER CA . 27015 1 55 . 1 1 22 22 SER CB C 13 63.710 0.3 . 1 . . . . . 22 SER CB . 27015 1 56 . 1 1 22 22 SER N N 15 118.175 0.25 . 1 . . . . . 22 SER N . 27015 1 57 . 1 1 23 23 ASN H H 1 8.559 0.02 . 1 . . . . . 23 ASN H . 27015 1 58 . 1 1 23 23 ASN CA C 13 53.517 0.3 . 1 . . . . . 23 ASN CA . 27015 1 59 . 1 1 23 23 ASN CB C 13 38.804 0.3 . 1 . . . . . 23 ASN CB . 27015 1 60 . 1 1 23 23 ASN N N 15 121.198 0.25 . 1 . . . . . 23 ASN N . 27015 1 61 . 1 1 24 24 ALA H H 1 8.356 0.02 . 1 . . . . . 24 ALA H . 27015 1 62 . 1 1 24 24 ALA CA C 13 51.588 0.3 . 1 . . . . . 24 ALA CA . 27015 1 63 . 1 1 24 24 ALA CB C 13 18.542 0.3 . 1 . . . . . 24 ALA CB . 27015 1 64 . 1 1 24 24 ALA N N 15 125.670 0.25 . 1 . . . . . 24 ALA N . 27015 1 65 . 1 1 25 25 MET H H 1 7.606 0.02 . 1 . . . . . 25 MET H . 27015 1 66 . 1 1 25 25 MET CA C 13 55.703 0.3 . 1 . . . . . 25 MET CA . 27015 1 67 . 1 1 25 25 MET CB C 13 33.499 0.3 . 1 . . . . . 25 MET CB . 27015 1 68 . 1 1 25 25 MET N N 15 120.481 0.25 . 1 . . . . . 25 MET N . 27015 1 69 . 1 1 26 26 PHE H H 1 8.922 0.02 . 1 . . . . . 26 PHE H . 27015 1 70 . 1 1 26 26 PHE CA C 13 57.769 0.3 . 1 . . . . . 26 PHE CA . 27015 1 71 . 1 1 26 26 PHE CB C 13 42.446 0.3 . 1 . . . . . 26 PHE CB . 27015 1 72 . 1 1 26 26 PHE N N 15 124.367 0.25 . 1 . . . . . 26 PHE N . 27015 1 73 . 1 1 27 27 ALA H H 1 9.067 0.02 . 1 . . . . . 27 ALA H . 27015 1 74 . 1 1 27 27 ALA CA C 13 52.347 0.3 . 1 . . . . . 27 ALA CA . 27015 1 75 . 1 1 27 27 ALA CB C 13 20.728 0.3 . 1 . . . . . 27 ALA CB . 27015 1 76 . 1 1 27 27 ALA N N 15 121.986 0.25 . 1 . . . . . 27 ALA N . 27015 1 77 . 1 1 28 28 ASP H H 1 7.803 0.02 . 1 . . . . . 28 ASP H . 27015 1 78 . 1 1 28 28 ASP CA C 13 52.633 0.3 . 1 . . . . . 28 ASP CA . 27015 1 79 . 1 1 28 28 ASP CB C 13 43.413 0.3 . 1 . . . . . 28 ASP CB . 27015 1 80 . 1 1 28 28 ASP N N 15 121.677 0.25 . 1 . . . . . 28 ASP N . 27015 1 81 . 1 1 29 29 THR H H 1 9.200 0.02 . 1 . . . . . 29 THR H . 27015 1 82 . 1 1 29 29 THR CA C 13 65.638 0.3 . 1 . . . . . 29 THR CA . 27015 1 83 . 1 1 29 29 THR CB C 13 67.603 0.3 . 1 . . . . . 29 THR CB . 27015 1 84 . 1 1 29 29 THR N N 15 118.920 0.25 . 1 . . . . . 29 THR N . 27015 1 85 . 1 1 30 30 ALA H H 1 8.553 0.02 . 1 . . . . . 30 ALA H . 27015 1 86 . 1 1 30 30 ALA CA C 13 55.102 0.3 . 1 . . . . . 30 ALA CA . 27015 1 87 . 1 1 30 30 ALA CB C 13 17.550 0.3 . 1 . . . . . 30 ALA CB . 27015 1 88 . 1 1 30 30 ALA N N 15 127.681 0.25 . 1 . . . . . 30 ALA N . 27015 1 89 . 1 1 31 31 ALA H H 1 7.982 0.02 . 1 . . . . . 31 ALA H . 27015 1 90 . 1 1 31 31 ALA CA C 13 54.491 0.3 . 1 . . . . . 31 ALA CA . 27015 1 91 . 1 1 31 31 ALA CB C 13 18.019 0.3 . 1 . . . . . 31 ALA CB . 27015 1 92 . 1 1 31 31 ALA N N 15 123.786 0.25 . 1 . . . . . 31 ALA N . 27015 1 93 . 1 1 32 32 LEU H H 1 7.522 0.02 . 1 . . . . . 32 LEU H . 27015 1 94 . 1 1 32 32 LEU CA C 13 57.405 0.3 . 1 . . . . . 32 LEU CA . 27015 1 95 . 1 1 32 32 LEU CB C 13 41.527 0.3 . 1 . . . . . 32 LEU CB . 27015 1 96 . 1 1 32 32 LEU N N 15 120.604 0.25 . 1 . . . . . 32 LEU N . 27015 1 97 . 1 1 33 33 LYS H H 1 8.027 0.02 . 1 . . . . . 33 LYS H . 27015 1 98 . 1 1 33 33 LYS CA C 13 59.133 0.3 . 1 . . . . . 33 LYS CA . 27015 1 99 . 1 1 33 33 LYS CB C 13 28.109 0.3 . 1 . . . . . 33 LYS CB . 27015 1 100 . 1 1 33 33 LYS N N 15 118.812 0.25 . 1 . . . . . 33 LYS N . 27015 1 101 . 1 1 34 34 ALA H H 1 8.345 0.02 . 1 . . . . . 34 ALA H . 27015 1 102 . 1 1 34 34 ALA CA C 13 54.853 0.3 . 1 . . . . . 34 ALA CA . 27015 1 103 . 1 1 34 34 ALA CB C 13 17.643 0.3 . 1 . . . . . 34 ALA CB . 27015 1 104 . 1 1 34 34 ALA N N 15 121.261 0.25 . 1 . . . . . 34 ALA N . 27015 1 105 . 1 1 35 35 ALA H H 1 7.655 0.02 . 1 . . . . . 35 ALA H . 27015 1 106 . 1 1 35 35 ALA CA C 13 54.954 0.3 . 1 . . . . . 35 ALA CA . 27015 1 107 . 1 1 35 35 ALA CB C 13 19.046 0.3 . 1 . . . . . 35 ALA CB . 27015 1 108 . 1 1 35 35 ALA N N 15 122.568 0.25 . 1 . . . . . 35 ALA N . 27015 1 109 . 1 1 36 36 MET H H 1 8.314 0.02 . 1 . . . . . 36 MET H . 27015 1 110 . 1 1 36 36 MET CA C 13 59.959 0.3 . 1 . . . . . 36 MET CA . 27015 1 111 . 1 1 36 36 MET CB C 13 33.546 0.3 . 1 . . . . . 36 MET CB . 27015 1 112 . 1 1 36 36 MET N N 15 120.069 0.25 . 1 . . . . . 36 MET N . 27015 1 113 . 1 1 37 37 ASP H H 1 8.428 0.02 . 1 . . . . . 37 ASP H . 27015 1 114 . 1 1 37 37 ASP CA C 13 57.548 0.3 . 1 . . . . . 37 ASP CA . 27015 1 115 . 1 1 37 37 ASP CB C 13 40.502 0.3 . 1 . . . . . 37 ASP CB . 27015 1 116 . 1 1 37 37 ASP N N 15 119.105 0.25 . 1 . . . . . 37 ASP N . 27015 1 117 . 1 1 38 38 THR H H 1 8.082 0.02 . 1 . . . . . 38 THR H . 27015 1 118 . 1 1 38 38 THR CA C 13 67.044 0.3 . 1 . . . . . 38 THR CA . 27015 1 119 . 1 1 38 38 THR CB C 13 68.760 0.3 . 1 . . . . . 38 THR CB . 27015 1 120 . 1 1 38 38 THR N N 15 116.617 0.25 . 1 . . . . . 38 THR N . 27015 1 121 . 1 1 39 39 ALA H H 1 7.735 0.02 . 1 . . . . . 39 ALA H . 27015 1 122 . 1 1 39 39 ALA CA C 13 55.184 0.3 . 1 . . . . . 39 ALA CA . 27015 1 123 . 1 1 39 39 ALA CB C 13 17.892 0.3 . 1 . . . . . 39 ALA CB . 27015 1 124 . 1 1 39 39 ALA N N 15 124.121 0.25 . 1 . . . . . 39 ALA N . 27015 1 125 . 1 1 40 40 LEU H H 1 8.463 0.02 . 1 . . . . . 40 LEU H . 27015 1 126 . 1 1 40 40 LEU CA C 13 57.370 0.3 . 1 . . . . . 40 LEU CA . 27015 1 127 . 1 1 40 40 LEU CB C 13 42.118 0.3 . 1 . . . . . 40 LEU CB . 27015 1 128 . 1 1 40 40 LEU N N 15 122.061 0.25 . 1 . . . . . 40 LEU N . 27015 1 129 . 1 1 41 41 LYS H H 1 8.025 0.02 . 1 . . . . . 41 LYS H . 27015 1 130 . 1 1 41 41 LYS CA C 13 58.246 0.3 . 1 . . . . . 41 LYS CA . 27015 1 131 . 1 1 41 41 LYS CB C 13 32.510 0.3 . 1 . . . . . 41 LYS CB . 27015 1 132 . 1 1 41 41 LYS N N 15 118.970 0.25 . 1 . . . . . 41 LYS N . 27015 1 133 . 1 1 42 42 GLU H H 1 8.187 0.02 . 1 . . . . . 42 GLU H . 27015 1 134 . 1 1 42 42 GLU CA C 13 58.491 0.3 . 1 . . . . . 42 GLU CA . 27015 1 135 . 1 1 42 42 GLU CB C 13 30.179 0.3 . 1 . . . . . 42 GLU CB . 27015 1 136 . 1 1 42 42 GLU N N 15 118.266 0.25 . 1 . . . . . 42 GLU N . 27015 1 137 . 1 1 43 43 HIS H H 1 7.078 0.02 . 1 . . . . . 43 HIS H . 27015 1 138 . 1 1 43 43 HIS CA C 13 52.577 0.3 . 1 . . . . . 43 HIS CA . 27015 1 139 . 1 1 43 43 HIS CB C 13 30.078 0.3 . 1 . . . . . 43 HIS CB . 27015 1 140 . 1 1 43 43 HIS N N 15 111.315 0.25 . 1 . . . . . 43 HIS N . 27015 1 141 . 1 1 44 44 PRO CA C 13 64.549 0.3 . 1 . . . . . 44 PRO CA . 27015 1 142 . 1 1 44 44 PRO CB C 13 31.574 0.3 . 1 . . . . . 44 PRO CB . 27015 1 143 . 1 1 45 45 ASP H H 1 9.309 0.02 . 1 . . . . . 45 ASP H . 27015 1 144 . 1 1 45 45 ASP CA C 13 53.351 0.3 . 1 . . . . . 45 ASP CA . 27015 1 145 . 1 1 45 45 ASP CB C 13 39.409 0.3 . 1 . . . . . 45 ASP CB . 27015 1 146 . 1 1 45 45 ASP N N 15 115.778 0.25 . 1 . . . . . 45 ASP N . 27015 1 147 . 1 1 46 46 LYS H H 1 7.847 0.02 . 1 . . . . . 46 LYS H . 27015 1 148 . 1 1 46 46 LYS CA C 13 52.431 0.3 . 1 . . . . . 46 LYS CA . 27015 1 149 . 1 1 46 46 LYS CB C 13 34.242 0.3 . 1 . . . . . 46 LYS CB . 27015 1 150 . 1 1 46 46 LYS N N 15 121.088 0.25 . 1 . . . . . 46 LYS N . 27015 1 151 . 1 1 47 47 PRO CA C 13 62.935 0.3 . 1 . . . . . 47 PRO CA . 27015 1 152 . 1 1 47 47 PRO CB C 13 33.909 0.3 . 1 . . . . . 47 PRO CB . 27015 1 153 . 1 1 48 48 VAL H H 1 9.209 0.02 . 1 . . . . . 48 VAL H . 27015 1 154 . 1 1 48 48 VAL CA C 13 59.229 0.3 . 1 . . . . . 48 VAL CA . 27015 1 155 . 1 1 48 48 VAL CB C 13 34.013 0.3 . 1 . . . . . 48 VAL CB . 27015 1 156 . 1 1 48 48 VAL N N 15 115.559 0.25 . 1 . . . . . 48 VAL N . 27015 1 157 . 1 1 49 49 VAL H H 1 8.876 0.02 . 1 . . . . . 49 VAL H . 27015 1 158 . 1 1 49 49 VAL CA C 13 60.344 0.3 . 1 . . . . . 49 VAL CA . 27015 1 159 . 1 1 49 49 VAL CB C 13 34.928 0.3 . 1 . . . . . 49 VAL CB . 27015 1 160 . 1 1 49 49 VAL N N 15 121.951 0.25 . 1 . . . . . 49 VAL N . 27015 1 161 . 1 1 50 50 LEU H H 1 9.270 0.02 . 1 . . . . . 50 LEU H . 27015 1 162 . 1 1 50 50 LEU CA C 13 53.069 0.3 . 1 . . . . . 50 LEU CA . 27015 1 163 . 1 1 50 50 LEU CB C 13 45.547 0.3 . 1 . . . . . 50 LEU CB . 27015 1 164 . 1 1 50 50 LEU N N 15 128.849 0.25 . 1 . . . . . 50 LEU N . 27015 1 165 . 1 1 51 51 ASP H H 1 8.837 0.02 . 1 . . . . . 51 ASP H . 27015 1 166 . 1 1 51 51 ASP CA C 13 52.827 0.3 . 1 . . . . . 51 ASP CA . 27015 1 167 . 1 1 51 51 ASP CB C 13 46.791 0.3 . 1 . . . . . 51 ASP CB . 27015 1 168 . 1 1 51 51 ASP N N 15 127.907 0.25 . 1 . . . . . 51 ASP N . 27015 1 169 . 1 1 52 52 PHE H H 1 8.814 0.02 . 1 . . . . . 52 PHE H . 27015 1 170 . 1 1 52 52 PHE CA C 13 58.094 0.3 . 1 . . . . . 52 PHE CA . 27015 1 171 . 1 1 52 52 PHE CB C 13 39.636 0.3 . 1 . . . . . 52 PHE CB . 27015 1 172 . 1 1 52 52 PHE N N 15 124.414 0.25 . 1 . . . . . 52 PHE N . 27015 1 173 . 1 1 53 53 TYR H H 1 9.035 0.02 . 1 . . . . . 53 TYR H . 27015 1 174 . 1 1 53 53 TYR CA C 13 57.316 0.3 . 1 . . . . . 53 TYR CA . 27015 1 175 . 1 1 53 53 TYR CB C 13 41.414 0.3 . 1 . . . . . 53 TYR CB . 27015 1 176 . 1 1 53 53 TYR N N 15 128.003 0.25 . 1 . . . . . 53 TYR N . 27015 1 177 . 1 1 54 54 ALA H H 1 5.989 0.02 . 1 . . . . . 54 ALA H . 27015 1 178 . 1 1 54 54 ALA CA C 13 50.692 0.3 . 1 . . . . . 54 ALA CA . 27015 1 179 . 1 1 54 54 ALA CB C 13 21.799 0.3 . 1 . . . . . 54 ALA CB . 27015 1 180 . 1 1 54 54 ALA N N 15 123.669 0.25 . 1 . . . . . 54 ALA N . 27015 1 181 . 1 1 55 55 ASP H H 1 8.545 0.02 . 1 . . . . . 55 ASP H . 27015 1 182 . 1 1 55 55 ASP CA C 13 56.418 0.3 . 1 . . . . . 55 ASP CA . 27015 1 183 . 1 1 55 55 ASP CB C 13 41.689 0.3 . 1 . . . . . 55 ASP CB . 27015 1 184 . 1 1 55 55 ASP N N 15 121.067 0.25 . 1 . . . . . 55 ASP N . 27015 1 185 . 1 1 56 56 TRP H H 1 6.176 0.02 . 1 . . . . . 56 TRP H . 27015 1 186 . 1 1 56 56 TRP CA C 13 53.587 0.3 . 1 . . . . . 56 TRP CA . 27015 1 187 . 1 1 56 56 TRP CB C 13 28.727 0.3 . 1 . . . . . 56 TRP CB . 27015 1 188 . 1 1 56 56 TRP N N 15 109.364 0.25 . 1 . . . . . 56 TRP N . 27015 1 189 . 1 1 57 57 CYS H H 1 6.753 0.02 . 1 . . . . . 57 CYS H . 27015 1 190 . 1 1 57 57 CYS CA C 13 57.949 0.3 . 1 . . . . . 57 CYS CA . 27015 1 191 . 1 1 57 57 CYS CB C 13 26.890 0.3 . 1 . . . . . 57 CYS CB . 27015 1 192 . 1 1 57 57 CYS N N 15 122.616 0.25 . 1 . . . . . 57 CYS N . 27015 1 193 . 1 1 58 58 ILE H H 1 9.056 0.02 . 1 . . . . . 58 ILE H . 27015 1 194 . 1 1 58 58 ILE CA C 13 64.197 0.3 . 1 . . . . . 58 ILE CA . 27015 1 195 . 1 1 58 58 ILE CB C 13 37.279 0.3 . 1 . . . . . 58 ILE CB . 27015 1 196 . 1 1 58 58 ILE N N 15 133.252 0.25 . 1 . . . . . 58 ILE N . 27015 1 197 . 1 1 59 59 SER H H 1 8.281 0.02 . 1 . . . . . 59 SER H . 27015 1 198 . 1 1 59 59 SER CA C 13 62.595 0.3 . 1 . . . . . 59 SER CA . 27015 1 199 . 1 1 59 59 SER CB C 13 63.410 0.3 . 1 . . . . . 59 SER CB . 27015 1 200 . 1 1 59 59 SER N N 15 116.151 0.25 . 1 . . . . . 59 SER N . 27015 1 201 . 1 1 60 60 CYS H H 1 7.262 0.02 . 1 . . . . . 60 CYS H . 27015 1 202 . 1 1 60 60 CYS CA C 13 62.057 0.3 . 1 . . . . . 60 CYS CA . 27015 1 203 . 1 1 60 60 CYS CB C 13 27.398 0.3 . 1 . . . . . 60 CYS CB . 27015 1 204 . 1 1 60 60 CYS N N 15 119.735 0.25 . 1 . . . . . 60 CYS N . 27015 1 205 . 1 1 61 61 LYS H H 1 7.384 0.02 . 1 . . . . . 61 LYS H . 27015 1 206 . 1 1 61 61 LYS CA C 13 58.818 0.3 . 1 . . . . . 61 LYS CA . 27015 1 207 . 1 1 61 61 LYS CB C 13 31.259 0.3 . 1 . . . . . 61 LYS CB . 27015 1 208 . 1 1 61 61 LYS N N 15 121.667 0.25 . 1 . . . . . 61 LYS N . 27015 1 209 . 1 1 62 62 GLU H H 1 8.312 0.02 . 1 . . . . . 62 GLU H . 27015 1 210 . 1 1 62 62 GLU CA C 13 59.345 0.3 . 1 . . . . . 62 GLU CA . 27015 1 211 . 1 1 62 62 GLU CB C 13 29.281 0.3 . 1 . . . . . 62 GLU CB . 27015 1 212 . 1 1 62 62 GLU N N 15 120.552 0.25 . 1 . . . . . 62 GLU N . 27015 1 213 . 1 1 63 63 MET H H 1 8.831 0.02 . 1 . . . . . 63 MET H . 27015 1 214 . 1 1 63 63 MET CA C 13 57.950 0.3 . 1 . . . . . 63 MET CA . 27015 1 215 . 1 1 63 63 MET CB C 13 32.846 0.3 . 1 . . . . . 63 MET CB . 27015 1 216 . 1 1 63 63 MET N N 15 118.851 0.25 . 1 . . . . . 63 MET N . 27015 1 217 . 1 1 64 64 ALA H H 1 7.857 0.02 . 1 . . . . . 64 ALA H . 27015 1 218 . 1 1 64 64 ALA CA C 13 55.216 0.3 . 1 . . . . . 64 ALA CA . 27015 1 219 . 1 1 64 64 ALA CB C 13 18.355 0.3 . 1 . . . . . 64 ALA CB . 27015 1 220 . 1 1 64 64 ALA N N 15 122.881 0.25 . 1 . . . . . 64 ALA N . 27015 1 221 . 1 1 65 65 ALA H H 1 7.311 0.02 . 1 . . . . . 65 ALA H . 27015 1 222 . 1 1 65 65 ALA CA C 13 53.219 0.3 . 1 . . . . . 65 ALA CA . 27015 1 223 . 1 1 65 65 ALA CB C 13 19.160 0.3 . 1 . . . . . 65 ALA CB . 27015 1 224 . 1 1 65 65 ALA N N 15 116.285 0.25 . 1 . . . . . 65 ALA N . 27015 1 225 . 1 1 66 66 TYR H H 1 8.114 0.02 . 1 . . . . . 66 TYR H . 27015 1 226 . 1 1 66 66 TYR CA C 13 57.194 0.3 . 1 . . . . . 66 TYR CA . 27015 1 227 . 1 1 66 66 TYR CB C 13 40.487 0.3 . 1 . . . . . 66 TYR CB . 27015 1 228 . 1 1 66 66 TYR N N 15 112.289 0.25 . 1 . . . . . 66 TYR N . 27015 1 229 . 1 1 67 67 THR H H 1 7.842 0.02 . 1 . . . . . 67 THR H . 27015 1 230 . 1 1 67 67 THR CA C 13 65.797 0.3 . 1 . . . . . 67 THR CA . 27015 1 231 . 1 1 67 67 THR CB C 13 70.636 0.3 . 1 . . . . . 67 THR CB . 27015 1 232 . 1 1 67 67 THR N N 15 116.286 0.25 . 1 . . . . . 67 THR N . 27015 1 233 . 1 1 68 68 LEU H H 1 8.678 0.02 . 1 . . . . . 68 LEU H . 27015 1 234 . 1 1 68 68 LEU CA C 13 56.274 0.3 . 1 . . . . . 68 LEU CA . 27015 1 235 . 1 1 68 68 LEU CB C 13 41.125 0.3 . 1 . . . . . 68 LEU CB . 27015 1 236 . 1 1 68 68 LEU N N 15 118.665 0.25 . 1 . . . . . 68 LEU N . 27015 1 237 . 1 1 69 69 ASN H H 1 8.354 0.02 . 1 . . . . . 69 ASN H . 27015 1 238 . 1 1 69 69 ASN CA C 13 52.043 0.3 . 1 . . . . . 69 ASN CA . 27015 1 239 . 1 1 69 69 ASN CB C 13 37.440 0.3 . 1 . . . . . 69 ASN CB . 27015 1 240 . 1 1 69 69 ASN N N 15 112.293 0.25 . 1 . . . . . 69 ASN N . 27015 1 241 . 1 1 70 70 GLN H H 1 7.316 0.02 . 1 . . . . . 70 GLN H . 27015 1 242 . 1 1 70 70 GLN CA C 13 53.009 0.3 . 1 . . . . . 70 GLN CA . 27015 1 243 . 1 1 70 70 GLN CB C 13 27.320 0.3 . 1 . . . . . 70 GLN CB . 27015 1 244 . 1 1 70 70 GLN N N 15 120.370 0.25 . 1 . . . . . 70 GLN N . 27015 1 245 . 1 1 71 71 PRO CA C 13 65.287 0.3 . 1 . . . . . 71 PRO CA . 27015 1 246 . 1 1 71 71 PRO CB C 13 31.574 0.3 . 1 . . . . . 71 PRO CB . 27015 1 247 . 1 1 72 72 GLU H H 1 10.423 0.02 . 1 . . . . . 72 GLU H . 27015 1 248 . 1 1 72 72 GLU CA C 13 59.474 0.3 . 1 . . . . . 72 GLU CA . 27015 1 249 . 1 1 72 72 GLU CB C 13 27.685 0.3 . 1 . . . . . 72 GLU CB . 27015 1 250 . 1 1 72 72 GLU N N 15 118.360 0.25 . 1 . . . . . 72 GLU N . 27015 1 251 . 1 1 73 73 VAL H H 1 7.247 0.02 . 1 . . . . . 73 VAL H . 27015 1 252 . 1 1 73 73 VAL CA C 13 66.444 0.3 . 1 . . . . . 73 VAL CA . 27015 1 253 . 1 1 73 73 VAL CB C 13 31.017 0.3 . 1 . . . . . 73 VAL CB . 27015 1 254 . 1 1 73 73 VAL N N 15 121.666 0.25 . 1 . . . . . 73 VAL N . 27015 1 255 . 1 1 74 74 HIS H H 1 7.235 0.02 . 1 . . . . . 74 HIS H . 27015 1 256 . 1 1 74 74 HIS CA C 13 58.172 0.3 . 1 . . . . . 74 HIS CA . 27015 1 257 . 1 1 74 74 HIS CB C 13 29.985 0.3 . 1 . . . . . 74 HIS CB . 27015 1 258 . 1 1 74 74 HIS N N 15 118.028 0.25 . 1 . . . . . 74 HIS N . 27015 1 259 . 1 1 75 75 GLN H H 1 7.719 0.02 . 1 . . . . . 75 GLN H . 27015 1 260 . 1 1 75 75 GLN CA C 13 57.342 0.3 . 1 . . . . . 75 GLN CA . 27015 1 261 . 1 1 75 75 GLN CB C 13 28.883 0.3 . 1 . . . . . 75 GLN CB . 27015 1 262 . 1 1 75 75 GLN N N 15 115.334 0.25 . 1 . . . . . 75 GLN N . 27015 1 263 . 1 1 76 76 ALA H H 1 7.209 0.02 . 1 . . . . . 76 ALA H . 27015 1 264 . 1 1 76 76 ALA CA C 13 53.551 0.3 . 1 . . . . . 76 ALA CA . 27015 1 265 . 1 1 76 76 ALA CB C 13 21.458 0.3 . 1 . . . . . 76 ALA CB . 27015 1 266 . 1 1 76 76 ALA N N 15 120.864 0.25 . 1 . . . . . 76 ALA N . 27015 1 267 . 1 1 77 77 VAL H H 1 8.305 0.02 . 1 . . . . . 77 VAL H . 27015 1 268 . 1 1 77 77 VAL CA C 13 61.312 0.3 . 1 . . . . . 77 VAL CA . 27015 1 269 . 1 1 77 77 VAL CB C 13 32.730 0.3 . 1 . . . . . 77 VAL CB . 27015 1 270 . 1 1 77 77 VAL N N 15 120.018 0.25 . 1 . . . . . 77 VAL N . 27015 1 271 . 1 1 78 78 ASP H H 1 7.177 0.02 . 1 . . . . . 78 ASP H . 27015 1 272 . 1 1 78 78 ASP CA C 13 53.276 0.3 . 1 . . . . . 78 ASP CA . 27015 1 273 . 1 1 78 78 ASP CB C 13 39.602 0.3 . 1 . . . . . 78 ASP CB . 27015 1 274 . 1 1 78 78 ASP N N 15 120.038 0.25 . 1 . . . . . 78 ASP N . 27015 1 275 . 1 1 79 79 MET H H 1 9.213 0.02 . 1 . . . . . 79 MET H . 27015 1 276 . 1 1 79 79 MET CA C 13 55.458 0.3 . 1 . . . . . 79 MET CA . 27015 1 277 . 1 1 79 79 MET CB C 13 29.124 0.3 . 1 . . . . . 79 MET CB . 27015 1 278 . 1 1 79 79 MET N N 15 128.725 0.25 . 1 . . . . . 79 MET N . 27015 1 279 . 1 1 80 80 GLU H H 1 8.427 0.02 . 1 . . . . . 80 GLU H . 27015 1 280 . 1 1 80 80 GLU CA C 13 57.884 0.3 . 1 . . . . . 80 GLU CA . 27015 1 281 . 1 1 80 80 GLU CB C 13 28.896 0.3 . 1 . . . . . 80 GLU CB . 27015 1 282 . 1 1 80 80 GLU N N 15 119.930 0.25 . 1 . . . . . 80 GLU N . 27015 1 283 . 1 1 81 81 ARG H H 1 7.688 0.02 . 1 . . . . . 81 ARG H . 27015 1 284 . 1 1 81 81 ARG CA C 13 54.529 0.3 . 1 . . . . . 81 ARG CA . 27015 1 285 . 1 1 81 81 ARG CB C 13 30.641 0.3 . 1 . . . . . 81 ARG CB . 27015 1 286 . 1 1 81 81 ARG N N 15 118.821 0.25 . 1 . . . . . 81 ARG N . 27015 1 287 . 1 1 82 82 PHE H H 1 6.841 0.02 . 1 . . . . . 82 PHE H . 27015 1 288 . 1 1 82 82 PHE CA C 13 56.667 0.3 . 1 . . . . . 82 PHE CA . 27015 1 289 . 1 1 82 82 PHE CB C 13 41.279 0.3 . 1 . . . . . 82 PHE CB . 27015 1 290 . 1 1 82 82 PHE N N 15 124.530 0.25 . 1 . . . . . 82 PHE N . 27015 1 291 . 1 1 83 83 PHE H H 1 9.317 0.02 . 1 . . . . . 83 PHE H . 27015 1 292 . 1 1 83 83 PHE CA C 13 56.513 0.3 . 1 . . . . . 83 PHE CA . 27015 1 293 . 1 1 83 83 PHE CB C 13 41.501 0.3 . 1 . . . . . 83 PHE CB . 27015 1 294 . 1 1 83 83 PHE N N 15 128.206 0.25 . 1 . . . . . 83 PHE N . 27015 1 295 . 1 1 84 84 GLN H H 1 8.934 0.02 . 1 . . . . . 84 GLN H . 27015 1 296 . 1 1 84 84 GLN CA C 13 53.706 0.3 . 1 . . . . . 84 GLN CA . 27015 1 297 . 1 1 84 84 GLN CB C 13 34.019 0.3 . 1 . . . . . 84 GLN CB . 27015 1 298 . 1 1 84 84 GLN N N 15 120.179 0.25 . 1 . . . . . 84 GLN N . 27015 1 299 . 1 1 85 85 ILE H H 1 8.623 0.02 . 1 . . . . . 85 ILE H . 27015 1 300 . 1 1 85 85 ILE CA C 13 54.037 0.3 . 1 . . . . . 85 ILE CA . 27015 1 301 . 1 1 85 85 ILE CB C 13 41.102 0.3 . 1 . . . . . 85 ILE CB . 27015 1 302 . 1 1 85 85 ILE N N 15 122.351 0.25 . 1 . . . . . 85 ILE N . 27015 1 303 . 1 1 86 86 ASP H H 1 9.090 0.02 . 1 . . . . . 86 ASP H . 27015 1 304 . 1 1 86 86 ASP CA C 13 52.299 0.3 . 1 . . . . . 86 ASP CA . 27015 1 305 . 1 1 86 86 ASP CB C 13 40.038 0.3 . 1 . . . . . 86 ASP CB . 27015 1 306 . 1 1 86 86 ASP N N 15 127.317 0.25 . 1 . . . . . 86 ASP N . 27015 1 307 . 1 1 87 87 VAL H H 1 9.157 0.02 . 1 . . . . . 87 VAL H . 27015 1 308 . 1 1 87 87 VAL CA C 13 59.252 0.3 . 1 . . . . . 87 VAL CA . 27015 1 309 . 1 1 87 87 VAL CB C 13 30.190 0.3 . 1 . . . . . 87 VAL CB . 27015 1 310 . 1 1 87 87 VAL N N 15 117.208 0.25 . 1 . . . . . 87 VAL N . 27015 1 311 . 1 1 88 88 THR H H 1 8.800 0.02 . 1 . . . . . 88 THR H . 27015 1 312 . 1 1 88 88 THR CA C 13 68.075 0.3 . 1 . . . . . 88 THR CA . 27015 1 313 . 1 1 88 88 THR CB C 13 68.375 0.3 . 1 . . . . . 88 THR CB . 27015 1 314 . 1 1 88 88 THR N N 15 123.305 0.25 . 1 . . . . . 88 THR N . 27015 1 315 . 1 1 89 89 ALA H H 1 9.076 0.02 . 1 . . . . . 89 ALA H . 27015 1 316 . 1 1 89 89 ALA CA C 13 53.818 0.3 . 1 . . . . . 89 ALA CA . 27015 1 317 . 1 1 89 89 ALA CB C 13 19.324 0.3 . 1 . . . . . 89 ALA CB . 27015 1 318 . 1 1 89 89 ALA N N 15 120.308 0.25 . 1 . . . . . 89 ALA N . 27015 1 319 . 1 1 90 90 ASN H H 1 8.444 0.02 . 1 . . . . . 90 ASN H . 27015 1 320 . 1 1 90 90 ASN CA C 13 53.982 0.3 . 1 . . . . . 90 ASN CA . 27015 1 321 . 1 1 90 90 ASN CB C 13 37.615 0.3 . 1 . . . . . 90 ASN CB . 27015 1 322 . 1 1 90 90 ASN N N 15 117.619 0.25 . 1 . . . . . 90 ASN N . 27015 1 323 . 1 1 91 91 LYS H H 1 9.901 0.02 . 1 . . . . . 91 LYS H . 27015 1 324 . 1 1 91 91 LYS CA C 13 56.013 0.3 . 1 . . . . . 91 LYS CA . 27015 1 325 . 1 1 91 91 LYS CB C 13 30.857 0.3 . 1 . . . . . 91 LYS CB . 27015 1 326 . 1 1 91 91 LYS N N 15 120.244 0.25 . 1 . . . . . 91 LYS N . 27015 1 327 . 1 1 92 92 PRO CA C 13 66.695 0.3 . 1 . . . . . 92 PRO CA . 27015 1 328 . 1 1 92 92 PRO CB C 13 31.248 0.3 . 1 . . . . . 92 PRO CB . 27015 1 329 . 1 1 93 93 GLU H H 1 9.273 0.02 . 1 . . . . . 93 GLU H . 27015 1 330 . 1 1 93 93 GLU CA C 13 59.005 0.3 . 1 . . . . . 93 GLU CA . 27015 1 331 . 1 1 93 93 GLU CB C 13 27.891 0.3 . 1 . . . . . 93 GLU CB . 27015 1 332 . 1 1 93 93 GLU N N 15 115.651 0.25 . 1 . . . . . 93 GLU N . 27015 1 333 . 1 1 94 94 HIS H H 1 7.443 0.02 . 1 . . . . . 94 HIS H . 27015 1 334 . 1 1 94 94 HIS CA C 13 59.477 0.3 . 1 . . . . . 94 HIS CA . 27015 1 335 . 1 1 94 94 HIS CB C 13 31.563 0.3 . 1 . . . . . 94 HIS CB . 27015 1 336 . 1 1 94 94 HIS N N 15 123.530 0.25 . 1 . . . . . 94 HIS N . 27015 1 337 . 1 1 95 95 GLN H H 1 7.998 0.02 . 1 . . . . . 95 GLN H . 27015 1 338 . 1 1 95 95 GLN CA C 13 59.942 0.3 . 1 . . . . . 95 GLN CA . 27015 1 339 . 1 1 95 95 GLN CB C 13 31.945 0.3 . 1 . . . . . 95 GLN CB . 27015 1 340 . 1 1 95 95 GLN N N 15 118.634 0.25 . 1 . . . . . 95 GLN N . 27015 1 341 . 1 1 96 96 ALA H H 1 7.665 0.02 . 1 . . . . . 96 ALA H . 27015 1 342 . 1 1 96 96 ALA CA C 13 54.663 0.3 . 1 . . . . . 96 ALA CA . 27015 1 343 . 1 1 96 96 ALA CB C 13 17.780 0.3 . 1 . . . . . 96 ALA CB . 27015 1 344 . 1 1 96 96 ALA N N 15 120.363 0.25 . 1 . . . . . 96 ALA N . 27015 1 345 . 1 1 97 97 LEU H H 1 7.554 0.02 . 1 . . . . . 97 LEU H . 27015 1 346 . 1 1 97 97 LEU CA C 13 58.002 0.3 . 1 . . . . . 97 LEU CA . 27015 1 347 . 1 1 97 97 LEU CB C 13 42.695 0.3 . 1 . . . . . 97 LEU CB . 27015 1 348 . 1 1 97 97 LEU N N 15 122.266 0.25 . 1 . . . . . 97 LEU N . 27015 1 349 . 1 1 98 98 LEU H H 1 8.426 0.02 . 1 . . . . . 98 LEU H . 27015 1 350 . 1 1 98 98 LEU CA C 13 58.964 0.3 . 1 . . . . . 98 LEU CA . 27015 1 351 . 1 1 98 98 LEU CB C 13 40.952 0.3 . 1 . . . . . 98 LEU CB . 27015 1 352 . 1 1 98 98 LEU N N 15 119.644 0.25 . 1 . . . . . 98 LEU N . 27015 1 353 . 1 1 99 99 LYS H H 1 7.781 0.02 . 1 . . . . . 99 LYS H . 27015 1 354 . 1 1 99 99 LYS CA C 13 59.444 0.3 . 1 . . . . . 99 LYS CA . 27015 1 355 . 1 1 99 99 LYS CB C 13 32.153 0.3 . 1 . . . . . 99 LYS CB . 27015 1 356 . 1 1 99 99 LYS N N 15 118.157 0.25 . 1 . . . . . 99 LYS N . 27015 1 357 . 1 1 100 100 GLU H H 1 8.231 0.02 . 1 . . . . . 100 GLU H . 27015 1 358 . 1 1 100 100 GLU CA C 13 59.235 0.3 . 1 . . . . . 100 GLU CA . 27015 1 359 . 1 1 100 100 GLU CB C 13 28.900 0.3 . 1 . . . . . 100 GLU CB . 27015 1 360 . 1 1 100 100 GLU N N 15 123.492 0.25 . 1 . . . . . 100 GLU N . 27015 1 361 . 1 1 101 101 TYR H H 1 7.617 0.02 . 1 . . . . . 101 TYR H . 27015 1 362 . 1 1 101 101 TYR CA C 13 59.396 0.3 . 1 . . . . . 101 TYR CA . 27015 1 363 . 1 1 101 101 TYR CB C 13 37.327 0.3 . 1 . . . . . 101 TYR CB . 27015 1 364 . 1 1 101 101 TYR N N 15 118.049 0.25 . 1 . . . . . 101 TYR N . 27015 1 365 . 1 1 102 102 GLY H H 1 7.851 0.02 . 1 . . . . . 102 GLY H . 27015 1 366 . 1 1 102 102 GLY CA C 13 46.114 0.3 . 1 . . . . . 102 GLY CA . 27015 1 367 . 1 1 102 102 GLY N N 15 108.340 0.25 . 1 . . . . . 102 GLY N . 27015 1 368 . 1 1 103 103 LEU H H 1 8.059 0.02 . 1 . . . . . 103 LEU H . 27015 1 369 . 1 1 103 103 LEU CA C 13 52.837 0.3 . 1 . . . . . 103 LEU CA . 27015 1 370 . 1 1 103 103 LEU CB C 13 44.390 0.3 . 1 . . . . . 103 LEU CB . 27015 1 371 . 1 1 103 103 LEU N N 15 119.852 0.25 . 1 . . . . . 103 LEU N . 27015 1 372 . 1 1 104 104 PHE H H 1 8.808 0.02 . 1 . . . . . 104 PHE H . 27015 1 373 . 1 1 104 104 PHE CA C 13 58.163 0.3 . 1 . . . . . 104 PHE CA . 27015 1 374 . 1 1 104 104 PHE CB C 13 38.971 0.3 . 1 . . . . . 104 PHE CB . 27015 1 375 . 1 1 104 104 PHE N N 15 119.593 0.25 . 1 . . . . . 104 PHE N . 27015 1 376 . 1 1 105 105 GLY H H 1 7.490 0.02 . 1 . . . . . 105 GLY H . 27015 1 377 . 1 1 105 105 GLY CA C 13 44.939 0.3 . 1 . . . . . 105 GLY CA . 27015 1 378 . 1 1 105 105 GLY N N 15 106.552 0.25 . 1 . . . . . 105 GLY N . 27015 1 379 . 1 1 107 107 PRO CA C 13 62.070 0.3 . 1 . . . . . 107 PRO CA . 27015 1 380 . 1 1 107 107 PRO CB C 13 36.014 0.3 . 1 . . . . . 107 PRO CB . 27015 1 381 . 1 1 108 108 GLY H H 1 8.972 0.02 . 1 . . . . . 108 GLY H . 27015 1 382 . 1 1 108 108 GLY CA C 13 47.696 0.3 . 1 . . . . . 108 GLY CA . 27015 1 383 . 1 1 108 108 GLY N N 15 105.714 0.25 . 1 . . . . . 108 GLY N . 27015 1 384 . 1 1 109 109 VAL H H 1 7.686 0.02 . 1 . . . . . 109 VAL H . 27015 1 385 . 1 1 109 109 VAL CA C 13 59.912 0.3 . 1 . . . . . 109 VAL CA . 27015 1 386 . 1 1 109 109 VAL CB C 13 33.324 0.3 . 1 . . . . . 109 VAL CB . 27015 1 387 . 1 1 109 109 VAL N N 15 125.731 0.25 . 1 . . . . . 109 VAL N . 27015 1 388 . 1 1 110 110 PHE H H 1 9.591 0.02 . 1 . . . . . 110 PHE H . 27015 1 389 . 1 1 110 110 PHE CA C 13 57.235 0.3 . 1 . . . . . 110 PHE CA . 27015 1 390 . 1 1 110 110 PHE CB C 13 43.971 0.3 . 1 . . . . . 110 PHE CB . 27015 1 391 . 1 1 110 110 PHE N N 15 121.406 0.25 . 1 . . . . . 110 PHE N . 27015 1 392 . 1 1 111 111 VAL H H 1 8.644 0.02 . 1 . . . . . 111 VAL H . 27015 1 393 . 1 1 111 111 VAL CA C 13 63.306 0.3 . 1 . . . . . 111 VAL CA . 27015 1 394 . 1 1 111 111 VAL CB C 13 32.534 0.3 . 1 . . . . . 111 VAL CB . 27015 1 395 . 1 1 111 111 VAL N N 15 123.126 0.25 . 1 . . . . . 111 VAL N . 27015 1 396 . 1 1 112 112 VAL H H 1 9.343 0.02 . 1 . . . . . 112 VAL H . 27015 1 397 . 1 1 112 112 VAL CA C 13 62.572 0.3 . 1 . . . . . 112 VAL CA . 27015 1 398 . 1 1 112 112 VAL CB C 13 34.115 0.3 . 1 . . . . . 112 VAL CB . 27015 1 399 . 1 1 112 112 VAL N N 15 129.584 0.25 . 1 . . . . . 112 VAL N . 27015 1 400 . 1 1 113 113 ARG H H 1 8.440 0.02 . 1 . . . . . 113 ARG H . 27015 1 401 . 1 1 113 113 ARG CA C 13 54.726 0.3 . 1 . . . . . 113 ARG CA . 27015 1 402 . 1 1 113 113 ARG CB C 13 31.854 0.3 . 1 . . . . . 113 ARG CB . 27015 1 403 . 1 1 113 113 ARG N N 15 123.113 0.25 . 1 . . . . . 113 ARG N . 27015 1 404 . 1 1 114 114 SER H H 1 9.512 0.02 . 1 . . . . . 114 SER H . 27015 1 405 . 1 1 114 114 SER CA C 13 60.540 0.3 . 1 . . . . . 114 SER CA . 27015 1 406 . 1 1 114 114 SER CB C 13 62.382 0.3 . 1 . . . . . 114 SER CB . 27015 1 407 . 1 1 114 114 SER N N 15 117.202 0.25 . 1 . . . . . 114 SER N . 27015 1 408 . 1 1 115 115 ASP H H 1 7.804 0.02 . 1 . . . . . 115 ASP H . 27015 1 409 . 1 1 115 115 ASP CA C 13 53.225 0.3 . 1 . . . . . 115 ASP CA . 27015 1 410 . 1 1 115 115 ASP CB C 13 39.612 0.3 . 1 . . . . . 115 ASP CB . 27015 1 411 . 1 1 115 115 ASP N N 15 120.353 0.25 . 1 . . . . . 115 ASP N . 27015 1 412 . 1 1 116 116 GLY H H 1 8.069 0.02 . 1 . . . . . 116 GLY H . 27015 1 413 . 1 1 116 116 GLY CA C 13 44.997 0.3 . 1 . . . . . 116 GLY CA . 27015 1 414 . 1 1 116 116 GLY N N 15 109.119 0.25 . 1 . . . . . 116 GLY N . 27015 1 415 . 1 1 117 117 SER H H 1 8.260 0.02 . 1 . . . . . 117 SER H . 27015 1 416 . 1 1 117 117 SER CA C 13 58.463 0.3 . 1 . . . . . 117 SER CA . 27015 1 417 . 1 1 117 117 SER CB C 13 64.761 0.3 . 1 . . . . . 117 SER CB . 27015 1 418 . 1 1 117 117 SER N N 15 118.596 0.25 . 1 . . . . . 117 SER N . 27015 1 419 . 1 1 118 118 ARG H H 1 8.366 0.02 . 1 . . . . . 118 ARG H . 27015 1 420 . 1 1 118 118 ARG CA C 13 53.732 0.3 . 1 . . . . . 118 ARG CA . 27015 1 421 . 1 1 118 118 ARG CB C 13 34.306 0.3 . 1 . . . . . 118 ARG CB . 27015 1 422 . 1 1 118 118 ARG N N 15 115.488 0.25 . 1 . . . . . 118 ARG N . 27015 1 423 . 1 1 119 119 SER H H 1 9.238 0.02 . 1 . . . . . 119 SER H . 27015 1 424 . 1 1 119 119 SER CA C 13 58.359 0.3 . 1 . . . . . 119 SER CA . 27015 1 425 . 1 1 119 119 SER CB C 13 66.727 0.3 . 1 . . . . . 119 SER CB . 27015 1 426 . 1 1 119 119 SER N N 15 117.486 0.25 . 1 . . . . . 119 SER N . 27015 1 427 . 1 1 120 120 GLU H H 1 8.622 0.02 . 1 . . . . . 120 GLU H . 27015 1 428 . 1 1 120 120 GLU CA C 13 55.791 0.3 . 1 . . . . . 120 GLU CA . 27015 1 429 . 1 1 120 120 GLU CB C 13 28.550 0.3 . 1 . . . . . 120 GLU CB . 27015 1 430 . 1 1 120 120 GLU N N 15 119.339 0.25 . 1 . . . . . 120 GLU N . 27015 1 431 . 1 1 121 121 PRO CA C 13 62.218 0.3 . 1 . . . . . 121 PRO CA . 27015 1 432 . 1 1 121 121 PRO CB C 13 30.291 0.3 . 1 . . . . . 121 PRO CB . 27015 1 433 . 1 1 122 122 LEU H H 1 8.444 0.02 . 1 . . . . . 122 LEU H . 27015 1 434 . 1 1 122 122 LEU CA C 13 54.554 0.3 . 1 . . . . . 122 LEU CA . 27015 1 435 . 1 1 122 122 LEU CB C 13 41.188 0.3 . 1 . . . . . 122 LEU CB . 27015 1 436 . 1 1 122 122 LEU N N 15 122.428 0.25 . 1 . . . . . 122 LEU N . 27015 1 437 . 1 1 123 123 LEU H H 1 8.473 0.02 . 1 . . . . . 123 LEU H . 27015 1 438 . 1 1 123 123 LEU CA C 13 54.088 0.3 . 1 . . . . . 123 LEU CA . 27015 1 439 . 1 1 123 123 LEU CB C 13 42.662 0.3 . 1 . . . . . 123 LEU CB . 27015 1 440 . 1 1 123 123 LEU N N 15 127.577 0.25 . 1 . . . . . 123 LEU N . 27015 1 441 . 1 1 124 124 GLY H H 1 7.228 0.02 . 1 . . . . . 124 GLY H . 27015 1 442 . 1 1 124 124 GLY CA C 13 44.289 0.3 . 1 . . . . . 124 GLY CA . 27015 1 443 . 1 1 124 124 GLY N N 15 107.448 0.25 . 1 . . . . . 124 GLY N . 27015 1 444 . 1 1 125 125 PHE H H 1 8.498 0.02 . 1 . . . . . 125 PHE H . 27015 1 445 . 1 1 125 125 PHE CA C 13 58.237 0.3 . 1 . . . . . 125 PHE CA . 27015 1 446 . 1 1 125 125 PHE CB C 13 39.992 0.3 . 1 . . . . . 125 PHE CB . 27015 1 447 . 1 1 125 125 PHE N N 15 118.968 0.25 . 1 . . . . . 125 PHE N . 27015 1 448 . 1 1 126 126 VAL H H 1 7.026 0.02 . 1 . . . . . 126 VAL H . 27015 1 449 . 1 1 126 126 VAL CA C 13 58.726 0.3 . 1 . . . . . 126 VAL CA . 27015 1 450 . 1 1 126 126 VAL CB C 13 35.575 0.3 . 1 . . . . . 126 VAL CB . 27015 1 451 . 1 1 126 126 VAL N N 15 123.612 0.25 . 1 . . . . . 126 VAL N . 27015 1 452 . 1 1 127 127 LYS H H 1 8.004 0.02 . 1 . . . . . 127 LYS H . 27015 1 453 . 1 1 127 127 LYS CA C 13 55.849 0.3 . 1 . . . . . 127 LYS CA . 27015 1 454 . 1 1 127 127 LYS CB C 13 33.548 0.3 . 1 . . . . . 127 LYS CB . 27015 1 455 . 1 1 127 127 LYS N N 15 119.303 0.25 . 1 . . . . . 127 LYS N . 27015 1 456 . 1 1 128 128 ALA H H 1 9.097 0.02 . 1 . . . . . 128 ALA H . 27015 1 457 . 1 1 128 128 ALA CA C 13 56.531 0.3 . 1 . . . . . 128 ALA CA . 27015 1 458 . 1 1 128 128 ALA CB C 13 19.203 0.3 . 1 . . . . . 128 ALA CB . 27015 1 459 . 1 1 128 128 ALA N N 15 122.249 0.25 . 1 . . . . . 128 ALA N . 27015 1 460 . 1 1 129 129 ASP H H 1 8.662 0.02 . 1 . . . . . 129 ASP H . 27015 1 461 . 1 1 129 129 ASP CA C 13 56.824 0.3 . 1 . . . . . 129 ASP CA . 27015 1 462 . 1 1 129 129 ASP CB C 13 38.307 0.3 . 1 . . . . . 129 ASP CB . 27015 1 463 . 1 1 129 129 ASP N N 15 114.699 0.25 . 1 . . . . . 129 ASP N . 27015 1 464 . 1 1 130 130 LYS H H 1 7.502 0.02 . 1 . . . . . 130 LYS H . 27015 1 465 . 1 1 130 130 LYS CA C 13 56.643 0.3 . 1 . . . . . 130 LYS CA . 27015 1 466 . 1 1 130 130 LYS CB C 13 31.592 0.3 . 1 . . . . . 130 LYS CB . 27015 1 467 . 1 1 130 130 LYS N N 15 122.893 0.25 . 1 . . . . . 130 LYS N . 27015 1 468 . 1 1 131 131 PHE H H 1 8.796 0.02 . 1 . . . . . 131 PHE H . 27015 1 469 . 1 1 131 131 PHE CA C 13 62.266 0.3 . 1 . . . . . 131 PHE CA . 27015 1 470 . 1 1 131 131 PHE CB C 13 39.398 0.3 . 1 . . . . . 131 PHE CB . 27015 1 471 . 1 1 131 131 PHE N N 15 124.464 0.25 . 1 . . . . . 131 PHE N . 27015 1 472 . 1 1 132 132 ILE H H 1 8.415 0.02 . 1 . . . . . 132 ILE H . 27015 1 473 . 1 1 132 132 ILE CA C 13 66.236 0.3 . 1 . . . . . 132 ILE CA . 27015 1 474 . 1 1 132 132 ILE CB C 13 38.514 0.3 . 1 . . . . . 132 ILE CB . 27015 1 475 . 1 1 132 132 ILE N N 15 119.100 0.25 . 1 . . . . . 132 ILE N . 27015 1 476 . 1 1 133 133 GLU H H 1 7.693 0.02 . 1 . . . . . 133 GLU H . 27015 1 477 . 1 1 133 133 GLU CA C 13 59.803 0.3 . 1 . . . . . 133 GLU CA . 27015 1 478 . 1 1 133 133 GLU CB C 13 30.458 0.3 . 1 . . . . . 133 GLU CB . 27015 1 479 . 1 1 133 133 GLU N N 15 119.116 0.25 . 1 . . . . . 133 GLU N . 27015 1 480 . 1 1 134 134 TRP H H 1 8.199 0.02 . 1 . . . . . 134 TRP H . 27015 1 481 . 1 1 134 134 TRP CA C 13 61.830 0.3 . 1 . . . . . 134 TRP CA . 27015 1 482 . 1 1 134 134 TRP CB C 13 27.505 0.3 . 1 . . . . . 134 TRP CB . 27015 1 483 . 1 1 134 134 TRP N N 15 120.930 0.25 . 1 . . . . . 134 TRP N . 27015 1 484 . 1 1 135 135 TYR H H 1 8.588 0.02 . 1 . . . . . 135 TYR H . 27015 1 485 . 1 1 135 135 TYR CA C 13 62.022 0.3 . 1 . . . . . 135 TYR CA . 27015 1 486 . 1 1 135 135 TYR CB C 13 37.978 0.3 . 1 . . . . . 135 TYR CB . 27015 1 487 . 1 1 135 135 TYR N N 15 122.781 0.25 . 1 . . . . . 135 TYR N . 27015 1 488 . 1 1 136 136 GLU H H 1 8.748 0.02 . 1 . . . . . 136 GLU H . 27015 1 489 . 1 1 136 136 GLU CA C 13 59.312 0.3 . 1 . . . . . 136 GLU CA . 27015 1 490 . 1 1 136 136 GLU CB C 13 29.078 0.3 . 1 . . . . . 136 GLU CB . 27015 1 491 . 1 1 136 136 GLU N N 15 117.094 0.25 . 1 . . . . . 136 GLU N . 27015 1 492 . 1 1 137 137 GLN H H 1 7.922 0.02 . 1 . . . . . 137 GLN H . 27015 1 493 . 1 1 137 137 GLN CA C 13 57.265 0.3 . 1 . . . . . 137 GLN CA . 27015 1 494 . 1 1 137 137 GLN CB C 13 28.632 0.3 . 1 . . . . . 137 GLN CB . 27015 1 495 . 1 1 137 137 GLN N N 15 116.068 0.25 . 1 . . . . . 137 GLN N . 27015 1 496 . 1 1 138 138 ASN H H 1 7.204 0.02 . 1 . . . . . 138 ASN H . 27015 1 497 . 1 1 138 138 ASN CA C 13 53.979 0.3 . 1 . . . . . 138 ASN CA . 27015 1 498 . 1 1 138 138 ASN CB C 13 40.523 0.3 . 1 . . . . . 138 ASN CB . 27015 1 499 . 1 1 138 138 ASN N N 15 116.272 0.25 . 1 . . . . . 138 ASN N . 27015 1 500 . 1 1 139 139 ARG H H 1 7.173 0.02 . 1 . . . . . 139 ARG H . 27015 1 501 . 1 1 139 139 ARG CA C 13 58.963 0.3 . 1 . . . . . 139 ARG CA . 27015 1 502 . 1 1 139 139 ARG CB C 13 29.241 0.3 . 1 . . . . . 139 ARG CB . 27015 1 503 . 1 1 139 139 ARG N N 15 125.614 0.25 . 1 . . . . . 139 ARG N . 27015 1 stop_ save_