data_51038 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51038 _Entry.Title ; Hsp104_NTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-29 _Entry.Accession_date 2021-07-29 _Entry.Last_release_date 2021-07-29 _Entry.Original_release_date 2021-07-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Anna Harari . . . . 51038 2 Guy Zoltsman . . . . 51038 3 Rina Rosenzweig . . . . 51038 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51038 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 357 51038 '15N chemical shifts' 132 51038 '1H chemical shifts' 132 51038 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 . . 2022-09-12 2021-07-29 update BMRB 'update entry citation' 51038 1 . . 2022-04-13 2021-07-29 original author 'original release' 51038 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51038 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35305079 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Hsp104 N-terminal domain interaction with substrates plays a regulatory role in protein disaggregation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 289 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5359 _Citation.Page_last 5377 _Citation.Year 2022 _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 Anna Harari A. . . . 51038 1 2 Guy Zoltsman G. . . . 51038 1 3 Tal Levin T. . . . 51038 1 4 Rina Rosenzweig R. . . . 51038 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51038 _Assembly.ID 1 _Assembly.Name Hsp104_NTD _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 Hsp104_NTD 1 $entity_1 . . yes native no no . . . 51038 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51038 _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 ; MNDQTQFTERALTILTLAQK LASDHQHPQLQPIHILAAFI ETPEDGSVPYLQNLIEKGRY DYDLFKKVVNRNLVRIPQQQ PAPAEITPSYALGKVLQDAA KIQKQQKDSFIAQDHILFAL FNDSSIQQIFKEAQVDIEAI KQQALELRGNT ; _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 151 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . MET . 51038 1 2 . ASN . 51038 1 3 . ASP . 51038 1 4 . GLN . 51038 1 5 . THR . 51038 1 6 . GLN . 51038 1 7 . PHE . 51038 1 8 . THR . 51038 1 9 . GLU . 51038 1 10 . ARG . 51038 1 11 . ALA . 51038 1 12 . LEU . 51038 1 13 . THR . 51038 1 14 . ILE . 51038 1 15 . LEU . 51038 1 16 . THR . 51038 1 17 . LEU . 51038 1 18 . ALA . 51038 1 19 . GLN . 51038 1 20 . LYS . 51038 1 21 . LEU . 51038 1 22 . ALA . 51038 1 23 . SER . 51038 1 24 . ASP . 51038 1 25 . HIS . 51038 1 26 . GLN . 51038 1 27 . HIS . 51038 1 28 . PRO . 51038 1 29 . GLN . 51038 1 30 . LEU . 51038 1 31 . GLN . 51038 1 32 . PRO . 51038 1 33 . ILE . 51038 1 34 . HIS . 51038 1 35 . ILE . 51038 1 36 . LEU . 51038 1 37 . ALA . 51038 1 38 . ALA . 51038 1 39 . PHE . 51038 1 40 . ILE . 51038 1 41 . GLU . 51038 1 42 . THR . 51038 1 43 . PRO . 51038 1 44 . GLU . 51038 1 45 . ASP . 51038 1 46 . GLY . 51038 1 47 . SER . 51038 1 48 . VAL . 51038 1 49 . PRO . 51038 1 50 . TYR . 51038 1 51 . LEU . 51038 1 52 . GLN . 51038 1 53 . ASN . 51038 1 54 . LEU . 51038 1 55 . ILE . 51038 1 56 . GLU . 51038 1 57 . LYS . 51038 1 58 . GLY . 51038 1 59 . ARG . 51038 1 60 . TYR . 51038 1 61 . ASP . 51038 1 62 . TYR . 51038 1 63 . ASP . 51038 1 64 . LEU . 51038 1 65 . PHE . 51038 1 66 . LYS . 51038 1 67 . LYS . 51038 1 68 . VAL . 51038 1 69 . VAL . 51038 1 70 . ASN . 51038 1 71 . ARG . 51038 1 72 . ASN . 51038 1 73 . LEU . 51038 1 74 . VAL . 51038 1 75 . ARG . 51038 1 76 . ILE . 51038 1 77 . PRO . 51038 1 78 . GLN . 51038 1 79 . GLN . 51038 1 80 . GLN . 51038 1 81 . PRO . 51038 1 82 . ALA . 51038 1 83 . PRO . 51038 1 84 . ALA . 51038 1 85 . GLU . 51038 1 86 . ILE . 51038 1 87 . THR . 51038 1 88 . PRO . 51038 1 89 . SER . 51038 1 90 . TYR . 51038 1 91 . ALA . 51038 1 92 . LEU . 51038 1 93 . GLY . 51038 1 94 . LYS . 51038 1 95 . VAL . 51038 1 96 . LEU . 51038 1 97 . GLN . 51038 1 98 . ASP . 51038 1 99 . ALA . 51038 1 100 . ALA . 51038 1 101 . LYS . 51038 1 102 . ILE . 51038 1 103 . GLN . 51038 1 104 . LYS . 51038 1 105 . GLN . 51038 1 106 . GLN . 51038 1 107 . LYS . 51038 1 108 . ASP . 51038 1 109 . SER . 51038 1 110 . PHE . 51038 1 111 . ILE . 51038 1 112 . ALA . 51038 1 113 . GLN . 51038 1 114 . ASP . 51038 1 115 . HIS . 51038 1 116 . ILE . 51038 1 117 . LEU . 51038 1 118 . PHE . 51038 1 119 . ALA . 51038 1 120 . LEU . 51038 1 121 . PHE . 51038 1 122 . ASN . 51038 1 123 . ASP . 51038 1 124 . SER . 51038 1 125 . SER . 51038 1 126 . ILE . 51038 1 127 . GLN . 51038 1 128 . GLN . 51038 1 129 . ILE . 51038 1 130 . PHE . 51038 1 131 . LYS . 51038 1 132 . GLU . 51038 1 133 . ALA . 51038 1 134 . GLN . 51038 1 135 . VAL . 51038 1 136 . ASP . 51038 1 137 . ILE . 51038 1 138 . GLU . 51038 1 139 . ALA . 51038 1 140 . ILE . 51038 1 141 . LYS . 51038 1 142 . GLN . 51038 1 143 . GLN . 51038 1 144 . ALA . 51038 1 145 . LEU . 51038 1 146 . GLU . 51038 1 147 . LEU . 51038 1 148 . ARG . 51038 1 149 . GLY . 51038 1 150 . ASN . 51038 1 151 . THR . 51038 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 51038 1 . ASN 2 2 51038 1 . ASP 3 3 51038 1 . GLN 4 4 51038 1 . THR 5 5 51038 1 . GLN 6 6 51038 1 . PHE 7 7 51038 1 . THR 8 8 51038 1 . GLU 9 9 51038 1 . ARG 10 10 51038 1 . ALA 11 11 51038 1 . LEU 12 12 51038 1 . THR 13 13 51038 1 . ILE 14 14 51038 1 . LEU 15 15 51038 1 . THR 16 16 51038 1 . LEU 17 17 51038 1 . ALA 18 18 51038 1 . GLN 19 19 51038 1 . LYS 20 20 51038 1 . LEU 21 21 51038 1 . ALA 22 22 51038 1 . SER 23 23 51038 1 . ASP 24 24 51038 1 . HIS 25 25 51038 1 . GLN 26 26 51038 1 . HIS 27 27 51038 1 . PRO 28 28 51038 1 . GLN 29 29 51038 1 . LEU 30 30 51038 1 . GLN 31 31 51038 1 . PRO 32 32 51038 1 . ILE 33 33 51038 1 . HIS 34 34 51038 1 . ILE 35 35 51038 1 . LEU 36 36 51038 1 . ALA 37 37 51038 1 . ALA 38 38 51038 1 . PHE 39 39 51038 1 . ILE 40 40 51038 1 . GLU 41 41 51038 1 . THR 42 42 51038 1 . PRO 43 43 51038 1 . GLU 44 44 51038 1 . ASP 45 45 51038 1 . GLY 46 46 51038 1 . SER 47 47 51038 1 . VAL 48 48 51038 1 . PRO 49 49 51038 1 . TYR 50 50 51038 1 . LEU 51 51 51038 1 . GLN 52 52 51038 1 . ASN 53 53 51038 1 . LEU 54 54 51038 1 . ILE 55 55 51038 1 . GLU 56 56 51038 1 . LYS 57 57 51038 1 . GLY 58 58 51038 1 . ARG 59 59 51038 1 . TYR 60 60 51038 1 . ASP 61 61 51038 1 . TYR 62 62 51038 1 . ASP 63 63 51038 1 . LEU 64 64 51038 1 . PHE 65 65 51038 1 . LYS 66 66 51038 1 . LYS 67 67 51038 1 . VAL 68 68 51038 1 . VAL 69 69 51038 1 . ASN 70 70 51038 1 . ARG 71 71 51038 1 . ASN 72 72 51038 1 . LEU 73 73 51038 1 . VAL 74 74 51038 1 . ARG 75 75 51038 1 . ILE 76 76 51038 1 . PRO 77 77 51038 1 . GLN 78 78 51038 1 . GLN 79 79 51038 1 . GLN 80 80 51038 1 . PRO 81 81 51038 1 . ALA 82 82 51038 1 . PRO 83 83 51038 1 . ALA 84 84 51038 1 . GLU 85 85 51038 1 . ILE 86 86 51038 1 . THR 87 87 51038 1 . PRO 88 88 51038 1 . SER 89 89 51038 1 . TYR 90 90 51038 1 . ALA 91 91 51038 1 . LEU 92 92 51038 1 . GLY 93 93 51038 1 . LYS 94 94 51038 1 . VAL 95 95 51038 1 . LEU 96 96 51038 1 . GLN 97 97 51038 1 . ASP 98 98 51038 1 . ALA 99 99 51038 1 . ALA 100 100 51038 1 . LYS 101 101 51038 1 . ILE 102 102 51038 1 . GLN 103 103 51038 1 . LYS 104 104 51038 1 . GLN 105 105 51038 1 . GLN 106 106 51038 1 . LYS 107 107 51038 1 . ASP 108 108 51038 1 . SER 109 109 51038 1 . PHE 110 110 51038 1 . ILE 111 111 51038 1 . ALA 112 112 51038 1 . GLN 113 113 51038 1 . ASP 114 114 51038 1 . HIS 115 115 51038 1 . ILE 116 116 51038 1 . LEU 117 117 51038 1 . PHE 118 118 51038 1 . ALA 119 119 51038 1 . LEU 120 120 51038 1 . PHE 121 121 51038 1 . ASN 122 122 51038 1 . ASP 123 123 51038 1 . SER 124 124 51038 1 . SER 125 125 51038 1 . ILE 126 126 51038 1 . GLN 127 127 51038 1 . GLN 128 128 51038 1 . ILE 129 129 51038 1 . PHE 130 130 51038 1 . LYS 131 131 51038 1 . GLU 132 132 51038 1 . ALA 133 133 51038 1 . GLN 134 134 51038 1 . VAL 135 135 51038 1 . ASP 136 136 51038 1 . ILE 137 137 51038 1 . GLU 138 138 51038 1 . ALA 139 139 51038 1 . ILE 140 140 51038 1 . LYS 141 141 51038 1 . GLN 142 142 51038 1 . GLN 143 143 51038 1 . ALA 144 144 51038 1 . LEU 145 145 51038 1 . GLU 146 146 51038 1 . LEU 147 147 51038 1 . ARG 148 148 51038 1 . GLY 149 149 51038 1 . ASN 150 150 51038 1 . THR 151 151 51038 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 51038 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 51038 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 51038 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pProEX . . 'Amp resistance' 51038 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51038 _Sample.ID 1 _Sample.Name Hsp104_NTD _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 Hsp104_NTD '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 3.6 . . mM . . . . 51038 1 2 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 51038 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51038 1 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51038 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 51038 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 51038 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 51038 1 temperature 298.15 . K 51038 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51038 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51038 1 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 51038 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz (Bruker)' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51038 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51038 1 2 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51038 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51038 1 4 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51038 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51038 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51038 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51038 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 51038 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Hsp104_NTD _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 internal direct 1 . . . . . 51038 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51038 1 N 15 urea nitrogen . . . . ppm 0 external direct 1 . . . . . 51038 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 51038 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Hsp104_NTD _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 $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' . . . 51038 1 2 '3D CBCACONH' . . . 51038 1 3 '3D HNCACB' . . . 51038 1 4 '3D HNCACO' . . . 51038 1 5 '3D HN(CO)CA' . . . 51038 1 6 '3D HNCA' . . . 51038 1 7 '2D 1H-15N HSQC' . . . 51038 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 . . 51038 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 1 1 MET H H 1 8.108 0.000 . 1 . . . . . 1 MET H . 51038 1 2 . 1 . 1 1 1 MET C C 13 175.703 0.002 . 1 . . . . . 1 MET C . 51038 1 3 . 1 . 1 1 1 MET CA C 13 55.526 0.000 . 1 . . . . . 1 MET CA . 51038 1 4 . 1 . 1 1 1 MET CB C 13 32.196 0.000 . 1 . . . . . 1 MET CB . 51038 1 5 . 1 . 1 1 1 MET N N 15 119.301 0.208 . 1 . . . . . 1 MET N . 51038 1 6 . 1 . 1 2 2 ASN H H 1 8.264 0.000 . 1 . . . . . 2 ASN H . 51038 1 7 . 1 . 1 2 2 ASN C C 13 174.849 0.000 . 1 . . . . . 2 ASN C . 51038 1 8 . 1 . 1 2 2 ASN CA C 13 53.500 0.000 . 1 . . . . . 2 ASN CA . 51038 1 9 . 1 . 1 2 2 ASN CB C 13 38.754 0.000 . 1 . . . . . 2 ASN CB . 51038 1 10 . 1 . 1 2 2 ASN N N 15 118.244 0.000 . 1 . . . . . 2 ASN N . 51038 1 11 . 1 . 1 3 3 ASP H H 1 8.091 0.011 . 1 . . . . . 3 ASP H . 51038 1 12 . 1 . 1 3 3 ASP C C 13 176.526 0.000 . 1 . . . . . 3 ASP C . 51038 1 13 . 1 . 1 3 3 ASP CA C 13 54.096 0.000 . 1 . . . . . 3 ASP CA . 51038 1 14 . 1 . 1 3 3 ASP CB C 13 40.715 0.000 . 1 . . . . . 3 ASP CB . 51038 1 15 . 1 . 1 3 3 ASP N N 15 119.856 0.165 . 1 . . . . . 3 ASP N . 51038 1 16 . 1 . 1 4 4 GLN H H 1 8.445 0.011 . 1 . . . . . 4 GLN H . 51038 1 17 . 1 . 1 4 4 GLN C C 13 176.534 0.000 . 1 . . . . . 4 GLN C . 51038 1 18 . 1 . 1 4 4 GLN CA C 13 56.950 0.014 . 1 . . . . . 4 GLN CA . 51038 1 19 . 1 . 1 4 4 GLN CB C 13 28.640 0.011 . 1 . . . . . 4 GLN CB . 51038 1 20 . 1 . 1 4 4 GLN N N 15 120.790 0.183 . 1 . . . . . 4 GLN N . 51038 1 21 . 1 . 1 5 5 THR H H 1 8.108 0.008 . 1 . . . . . 5 THR H . 51038 1 22 . 1 . 1 5 5 THR C C 13 174.488 0.000 . 1 . . . . . 5 THR C . 51038 1 23 . 1 . 1 5 5 THR CA C 13 63.007 0.085 . 1 . . . . . 5 THR CA . 51038 1 24 . 1 . 1 5 5 THR CB C 13 69.308 0.000 . 1 . . . . . 5 THR CB . 51038 1 25 . 1 . 1 5 5 THR N N 15 113.212 0.102 . 1 . . . . . 5 THR N . 51038 1 26 . 1 . 1 6 6 GLN H H 1 7.987 0.013 . 1 . . . . . 6 GLN H . 51038 1 27 . 1 . 1 6 6 GLN C C 13 174.720 0.000 . 1 . . . . . 6 GLN C . 51038 1 28 . 1 . 1 6 6 GLN CA C 13 55.588 0.028 . 1 . . . . . 6 GLN CA . 51038 1 29 . 1 . 1 6 6 GLN CB C 13 30.354 0.031 . 1 . . . . . 6 GLN CB . 51038 1 30 . 1 . 1 6 6 GLN N N 15 120.344 0.188 . 1 . . . . . 6 GLN N . 51038 1 31 . 1 . 1 7 7 PHE H H 1 7.938 0.014 . 1 . . . . . 7 PHE H . 51038 1 32 . 1 . 1 7 7 PHE C C 13 176.855 0.000 . 1 . . . . . 7 PHE C . 51038 1 33 . 1 . 1 7 7 PHE CA C 13 56.878 0.005 . 1 . . . . . 7 PHE CA . 51038 1 34 . 1 . 1 7 7 PHE CB C 13 42.484 0.053 . 1 . . . . . 7 PHE CB . 51038 1 35 . 1 . 1 7 7 PHE N N 15 119.093 0.184 . 1 . . . . . 7 PHE N . 51038 1 36 . 1 . 1 8 8 THR H H 1 8.717 0.011 . 1 . . . . . 8 THR H . 51038 1 37 . 1 . 1 8 8 THR CA C 13 61.077 0.026 . 1 . . . . . 8 THR CA . 51038 1 38 . 1 . 1 8 8 THR CB C 13 70.712 0.000 . 1 . . . . . 8 THR CB . 51038 1 39 . 1 . 1 8 8 THR N N 15 111.093 0.083 . 1 . . . . . 8 THR N . 51038 1 40 . 1 . 1 9 9 GLU H H 1 8.747 0.013 . 1 . . . . . 9 GLU H . 51038 1 41 . 1 . 1 9 9 GLU CA C 13 60.199 0.000 . 1 . . . . . 9 GLU CA . 51038 1 42 . 1 . 1 9 9 GLU CB C 13 29.044 0.000 . 1 . . . . . 9 GLU CB . 51038 1 43 . 1 . 1 9 9 GLU N N 15 121.283 0.129 . 1 . . . . . 9 GLU N . 51038 1 44 . 1 . 1 10 10 ARG H H 1 8.399 0.000 . 1 . . . . . 10 ARG H . 51038 1 45 . 1 . 1 10 10 ARG CA C 13 58.931 0.000 . 1 . . . . . 10 ARG CA . 51038 1 46 . 1 . 1 10 10 ARG CB C 13 29.345 0.000 . 1 . . . . . 10 ARG CB . 51038 1 47 . 1 . 1 10 10 ARG N N 15 117.957 0.000 . 1 . . . . . 10 ARG N . 51038 1 48 . 1 . 1 11 11 ALA H H 1 7.733 0.012 . 1 . . . . . 11 ALA H . 51038 1 49 . 1 . 1 11 11 ALA C C 13 178.675 0.000 . 1 . . . . . 11 ALA C . 51038 1 50 . 1 . 1 11 11 ALA CA C 13 55.570 0.000 . 1 . . . . . 11 ALA CA . 51038 1 51 . 1 . 1 11 11 ALA CB C 13 18.882 0.000 . 1 . . . . . 11 ALA CB . 51038 1 52 . 1 . 1 11 11 ALA N N 15 121.856 0.234 . 1 . . . . . 11 ALA N . 51038 1 53 . 1 . 1 12 12 LEU H H 1 8.336 0.014 . 1 . . . . . 12 LEU H . 51038 1 54 . 1 . 1 12 12 LEU C C 13 180.151 0.000 . 1 . . . . . 12 LEU C . 51038 1 55 . 1 . 1 12 12 LEU CA C 13 57.962 0.000 . 1 . . . . . 12 LEU CA . 51038 1 56 . 1 . 1 12 12 LEU CB C 13 40.919 0.000 . 1 . . . . . 12 LEU CB . 51038 1 57 . 1 . 1 12 12 LEU N N 15 117.512 0.230 . 1 . . . . . 12 LEU N . 51038 1 58 . 1 . 1 13 13 THR H H 1 8.176 0.013 . 1 . . . . . 13 THR H . 51038 1 59 . 1 . 1 13 13 THR C C 13 178.303 0.000 . 1 . . . . . 13 THR C . 51038 1 60 . 1 . 1 13 13 THR CA C 13 66.988 0.005 . 1 . . . . . 13 THR CA . 51038 1 61 . 1 . 1 13 13 THR CB C 13 68.214 0.000 . 1 . . . . . 13 THR CB . 51038 1 62 . 1 . 1 13 13 THR N N 15 118.243 0.211 . 1 . . . . . 13 THR N . 51038 1 63 . 1 . 1 14 14 ILE H H 1 7.423 0.010 . 1 . . . . . 14 ILE H . 51038 1 64 . 1 . 1 14 14 ILE C C 13 177.230 0.000 . 1 . . . . . 14 ILE C . 51038 1 65 . 1 . 1 14 14 ILE CA C 13 63.239 0.000 . 1 . . . . . 14 ILE CA . 51038 1 66 . 1 . 1 14 14 ILE CB C 13 35.884 0.000 . 1 . . . . . 14 ILE CB . 51038 1 67 . 1 . 1 14 14 ILE N N 15 120.249 0.000 . 1 . . . . . 14 ILE N . 51038 1 68 . 1 . 1 15 15 LEU H H 1 7.938 0.000 . 1 . . . . . 15 LEU H . 51038 1 69 . 1 . 1 15 15 LEU C C 13 179.483 0.000 . 1 . . . . . 15 LEU C . 51038 1 70 . 1 . 1 15 15 LEU CA C 13 58.230 0.000 . 1 . . . . . 15 LEU CA . 51038 1 71 . 1 . 1 15 15 LEU CB C 13 40.802 0.000 . 1 . . . . . 15 LEU CB . 51038 1 72 . 1 . 1 15 15 LEU N N 15 119.468 0.205 . 1 . . . . . 15 LEU N . 51038 1 73 . 1 . 1 16 16 THR H H 1 8.346 0.001 . 1 . . . . . 16 THR H . 51038 1 74 . 1 . 1 16 16 THR C C 13 177.046 0.000 . 1 . . . . . 16 THR C . 51038 1 75 . 1 . 1 16 16 THR CA C 13 66.690 0.000 . 1 . . . . . 16 THR CA . 51038 1 76 . 1 . 1 16 16 THR CB C 13 68.543 0.000 . 1 . . . . . 16 THR CB . 51038 1 77 . 1 . 1 16 16 THR N N 15 117.176 0.005 . 1 . . . . . 16 THR N . 51038 1 78 . 1 . 1 17 17 LEU H H 1 8.366 0.014 . 1 . . . . . 17 LEU H . 51038 1 79 . 1 . 1 17 17 LEU C C 13 178.292 0.000 . 1 . . . . . 17 LEU C . 51038 1 80 . 1 . 1 17 17 LEU CA C 13 57.496 0.000 . 1 . . . . . 17 LEU CA . 51038 1 81 . 1 . 1 17 17 LEU CB C 13 41.883 0.000 . 1 . . . . . 17 LEU CB . 51038 1 82 . 1 . 1 17 17 LEU N N 15 125.808 0.182 . 1 . . . . . 17 LEU N . 51038 1 83 . 1 . 1 18 18 ALA H H 1 8.435 0.012 . 1 . . . . . 18 ALA H . 51038 1 84 . 1 . 1 18 18 ALA C C 13 178.299 0.000 . 1 . . . . . 18 ALA C . 51038 1 85 . 1 . 1 18 18 ALA CA C 13 55.327 0.000 . 1 . . . . . 18 ALA CA . 51038 1 86 . 1 . 1 18 18 ALA CB C 13 18.584 0.000 . 1 . . . . . 18 ALA CB . 51038 1 87 . 1 . 1 18 18 ALA N N 15 121.587 0.239 . 1 . . . . . 18 ALA N . 51038 1 88 . 1 . 1 19 19 GLN H H 1 7.373 0.000 . 1 . . . . . 19 GLN H . 51038 1 89 . 1 . 1 19 19 GLN C C 13 177.548 0.000 . 1 . . . . . 19 GLN C . 51038 1 90 . 1 . 1 19 19 GLN CA C 13 59.321 0.000 . 1 . . . . . 19 GLN CA . 51038 1 91 . 1 . 1 19 19 GLN CB C 13 28.221 0.000 . 1 . . . . . 19 GLN CB . 51038 1 92 . 1 . 1 19 19 GLN N N 15 115.686 0.208 . 1 . . . . . 19 GLN N . 51038 1 93 . 1 . 1 20 20 LYS H H 1 7.720 0.014 . 1 . . . . . 20 LYS H . 51038 1 94 . 1 . 1 20 20 LYS C C 13 178.265 0.000 . 1 . . . . . 20 LYS C . 51038 1 95 . 1 . 1 20 20 LYS CA C 13 59.400 0.000 . 1 . . . . . 20 LYS CA . 51038 1 96 . 1 . 1 20 20 LYS CB C 13 31.885 0.000 . 1 . . . . . 20 LYS CB . 51038 1 97 . 1 . 1 20 20 LYS N N 15 122.733 0.155 . 1 . . . . . 20 LYS N . 51038 1 98 . 1 . 1 21 21 LEU H H 1 8.552 0.000 . 1 . . . . . 21 LEU H . 51038 1 99 . 1 . 1 21 21 LEU C C 13 180.034 0.000 . 1 . . . . . 21 LEU C . 51038 1 100 . 1 . 1 21 21 LEU CA C 13 58.262 0.017 . 1 . . . . . 21 LEU CA . 51038 1 101 . 1 . 1 21 21 LEU CB C 13 41.997 0.031 . 1 . . . . . 21 LEU CB . 51038 1 102 . 1 . 1 21 21 LEU N N 15 119.642 0.173 . 1 . . . . . 21 LEU N . 51038 1 103 . 1 . 1 22 22 ALA H H 1 7.846 0.000 . 1 . . . . . 22 ALA H . 51038 1 104 . 1 . 1 22 22 ALA C C 13 179.259 0.000 . 1 . . . . . 22 ALA C . 51038 1 105 . 1 . 1 22 22 ALA CA C 13 56.080 0.059 . 1 . . . . . 22 ALA CA . 51038 1 106 . 1 . 1 22 22 ALA CB C 13 16.200 0.023 . 1 . . . . . 22 ALA CB . 51038 1 107 . 1 . 1 22 22 ALA N N 15 121.391 0.000 . 1 . . . . . 22 ALA N . 51038 1 108 . 1 . 1 23 23 SER H H 1 7.983 0.000 . 1 . . . . . 23 SER H . 51038 1 109 . 1 . 1 23 23 SER CA C 13 61.331 0.000 . 1 . . . . . 23 SER CA . 51038 1 110 . 1 . 1 23 23 SER CB C 13 62.495 0.000 . 1 . . . . . 23 SER CB . 51038 1 111 . 1 . 1 23 23 SER N N 15 113.275 0.000 . 1 . . . . . 23 SER N . 51038 1 112 . 1 . 1 24 24 ASP H H 1 9.069 0.000 . 1 . . . . . 24 ASP H . 51038 1 113 . 1 . 1 24 24 ASP C C 13 178.014 0.000 . 1 . . . . . 24 ASP C . 51038 1 114 . 1 . 1 24 24 ASP CA C 13 56.981 0.067 . 1 . . . . . 24 ASP CA . 51038 1 115 . 1 . 1 24 24 ASP CB C 13 39.846 0.027 . 1 . . . . . 24 ASP CB . 51038 1 116 . 1 . 1 24 24 ASP N N 15 123.684 0.101 . 1 . . . . . 24 ASP N . 51038 1 117 . 1 . 1 25 25 HIS H H 1 8.715 0.000 . 1 . . . . . 25 HIS H . 51038 1 118 . 1 . 1 25 25 HIS C C 13 172.806 0.000 . 1 . . . . . 25 HIS C . 51038 1 119 . 1 . 1 25 25 HIS CA C 13 57.680 0.000 . 1 . . . . . 25 HIS CA . 51038 1 120 . 1 . 1 25 25 HIS CB C 13 28.349 0.000 . 1 . . . . . 25 HIS CB . 51038 1 121 . 1 . 1 25 25 HIS N N 15 123.206 0.000 . 1 . . . . . 25 HIS N . 51038 1 122 . 1 . 1 26 26 GLN H H 1 7.687 0.000 . 1 . . . . . 26 GLN H . 51038 1 123 . 1 . 1 26 26 GLN C C 13 174.671 0.000 . 1 . . . . . 26 GLN C . 51038 1 124 . 1 . 1 26 26 GLN CA C 13 57.189 0.000 . 1 . . . . . 26 GLN CA . 51038 1 125 . 1 . 1 26 26 GLN CB C 13 25.472 0.000 . 1 . . . . . 26 GLN CB . 51038 1 126 . 1 . 1 26 26 GLN N N 15 113.427 0.000 . 1 . . . . . 26 GLN N . 51038 1 127 . 1 . 1 27 27 HIS H H 1 8.144 0.017 . 1 . . . . . 27 HIS H . 51038 1 128 . 1 . 1 27 27 HIS C C 13 175.300 0.000 . 1 . . . . . 27 HIS C . 51038 1 129 . 1 . 1 27 27 HIS CA C 13 51.462 0.000 . 1 . . . . . 27 HIS CA . 51038 1 130 . 1 . 1 27 27 HIS CB C 13 31.466 0.000 . 1 . . . . . 27 HIS CB . 51038 1 131 . 1 . 1 27 27 HIS N N 15 119.474 0.285 . 1 . . . . . 27 HIS N . 51038 1 132 . 1 . 1 29 29 GLN H H 1 7.391 0.014 . 1 . . . . . 29 GLN H . 51038 1 133 . 1 . 1 29 29 GLN C C 13 174.378 0.000 . 1 . . . . . 29 GLN C . 51038 1 134 . 1 . 1 29 29 GLN CA C 13 53.695 0.006 . 1 . . . . . 29 GLN CA . 51038 1 135 . 1 . 1 29 29 GLN CB C 13 33.310 0.054 . 1 . . . . . 29 GLN CB . 51038 1 136 . 1 . 1 29 29 GLN N N 15 114.050 0.199 . 1 . . . . . 29 GLN N . 51038 1 137 . 1 . 1 30 30 LEU H H 1 8.181 0.014 . 1 . . . . . 30 LEU H . 51038 1 138 . 1 . 1 30 30 LEU C C 13 175.759 0.000 . 1 . . . . . 30 LEU C . 51038 1 139 . 1 . 1 30 30 LEU CB C 13 43.097 0.000 . 1 . . . . . 30 LEU CB . 51038 1 140 . 1 . 1 30 30 LEU N N 15 124.669 0.174 . 1 . . . . . 30 LEU N . 51038 1 141 . 1 . 1 33 33 ILE H H 1 8.607 0.010 . 1 . . . . . 33 ILE H . 51038 1 142 . 1 . 1 33 33 ILE C C 13 174.749 0.000 . 1 . . . . . 33 ILE C . 51038 1 143 . 1 . 1 33 33 ILE CB C 13 36.374 0.000 . 1 . . . . . 33 ILE CB . 51038 1 144 . 1 . 1 33 33 ILE N N 15 114.660 0.168 . 1 . . . . . 33 ILE N . 51038 1 145 . 1 . 1 34 34 HIS H H 1 7.529 0.000 . 1 . . . . . 34 HIS H . 51038 1 146 . 1 . 1 34 34 HIS C C 13 177.738 0.000 . 1 . . . . . 34 HIS C . 51038 1 147 . 1 . 1 34 34 HIS CA C 13 62.830 0.000 . 1 . . . . . 34 HIS CA . 51038 1 148 . 1 . 1 34 34 HIS CB C 13 31.238 0.000 . 1 . . . . . 34 HIS CB . 51038 1 149 . 1 . 1 34 34 HIS N N 15 121.497 0.000 . 1 . . . . . 34 HIS N . 51038 1 150 . 1 . 1 35 35 ILE H H 1 7.139 0.000 . 1 . . . . . 35 ILE H . 51038 1 151 . 1 . 1 35 35 ILE C C 13 177.385 0.000 . 1 . . . . . 35 ILE C . 51038 1 152 . 1 . 1 35 35 ILE CA C 13 63.575 0.000 . 1 . . . . . 35 ILE CA . 51038 1 153 . 1 . 1 35 35 ILE CB C 13 35.372 0.000 . 1 . . . . . 35 ILE CB . 51038 1 154 . 1 . 1 35 35 ILE N N 15 115.089 0.000 . 1 . . . . . 35 ILE N . 51038 1 155 . 1 . 1 36 36 LEU H H 1 7.673 0.000 . 1 . . . . . 36 LEU H . 51038 1 156 . 1 . 1 36 36 LEU C C 13 177.874 0.000 . 1 . . . . . 36 LEU C . 51038 1 157 . 1 . 1 36 36 LEU CA C 13 58.252 0.000 . 1 . . . . . 36 LEU CA . 51038 1 158 . 1 . 1 36 36 LEU CB C 13 41.977 0.000 . 1 . . . . . 36 LEU CB . 51038 1 159 . 1 . 1 36 36 LEU N N 15 118.906 0.000 . 1 . . . . . 36 LEU N . 51038 1 160 . 1 . 1 37 37 ALA H H 1 8.574 0.011 . 1 . . . . . 37 ALA H . 51038 1 161 . 1 . 1 37 37 ALA C C 13 180.026 0.000 . 1 . . . . . 37 ALA C . 51038 1 162 . 1 . 1 37 37 ALA CA C 13 54.478 0.000 . 1 . . . . . 37 ALA CA . 51038 1 163 . 1 . 1 37 37 ALA CB C 13 17.950 0.000 . 1 . . . . . 37 ALA CB . 51038 1 164 . 1 . 1 37 37 ALA N N 15 117.861 0.185 . 1 . . . . . 37 ALA N . 51038 1 165 . 1 . 1 38 38 ALA H H 1 7.882 0.015 . 1 . . . . . 38 ALA H . 51038 1 166 . 1 . 1 38 38 ALA C C 13 179.566 0.000 . 1 . . . . . 38 ALA C . 51038 1 167 . 1 . 1 38 38 ALA CA C 13 55.241 0.000 . 1 . . . . . 38 ALA CA . 51038 1 168 . 1 . 1 38 38 ALA CB C 13 19.312 0.024 . 1 . . . . . 38 ALA CB . 51038 1 169 . 1 . 1 38 38 ALA N N 15 123.025 0.248 . 1 . . . . . 38 ALA N . 51038 1 170 . 1 . 1 39 39 PHE H H 1 8.040 0.014 . 1 . . . . . 39 PHE H . 51038 1 171 . 1 . 1 39 39 PHE C C 13 177.596 0.000 . 1 . . . . . 39 PHE C . 51038 1 172 . 1 . 1 39 39 PHE CA C 13 61.426 0.000 . 1 . . . . . 39 PHE CA . 51038 1 173 . 1 . 1 39 39 PHE CB C 13 40.052 0.000 . 1 . . . . . 39 PHE CB . 51038 1 174 . 1 . 1 39 39 PHE N N 15 115.995 0.149 . 1 . . . . . 39 PHE N . 51038 1 175 . 1 . 1 40 40 ILE H H 1 7.363 0.005 . 1 . . . . . 40 ILE H . 51038 1 176 . 1 . 1 40 40 ILE N N 15 110.434 0.154 . 1 . . . . . 40 ILE N . 51038 1 177 . 1 . 1 41 41 GLU H H 1 7.077 0.006 . 1 . . . . . 41 GLU H . 51038 1 178 . 1 . 1 41 41 GLU C C 13 176.363 0.000 . 1 . . . . . 41 GLU C . 51038 1 179 . 1 . 1 41 41 GLU CA C 13 55.931 0.000 . 1 . . . . . 41 GLU CA . 51038 1 180 . 1 . 1 41 41 GLU CB C 13 30.358 0.000 . 1 . . . . . 41 GLU CB . 51038 1 181 . 1 . 1 41 41 GLU N N 15 123.484 0.085 . 1 . . . . . 41 GLU N . 51038 1 182 . 1 . 1 42 42 THR H H 1 8.560 0.000 . 1 . . . . . 42 THR H . 51038 1 183 . 1 . 1 42 42 THR CA C 13 61.907 0.000 . 1 . . . . . 42 THR CA . 51038 1 184 . 1 . 1 42 42 THR CB C 13 69.531 0.000 . 1 . . . . . 42 THR CB . 51038 1 185 . 1 . 1 42 42 THR N N 15 122.616 0.000 . 1 . . . . . 42 THR N . 51038 1 186 . 1 . 1 44 44 GLU H H 1 8.809 0.015 . 1 . . . . . 44 GLU H . 51038 1 187 . 1 . 1 44 44 GLU C C 13 176.580 0.000 . 1 . . . . . 44 GLU C . 51038 1 188 . 1 . 1 44 44 GLU CA C 13 58.289 0.000 . 1 . . . . . 44 GLU CA . 51038 1 189 . 1 . 1 44 44 GLU CB C 13 29.477 0.000 . 1 . . . . . 44 GLU CB . 51038 1 190 . 1 . 1 44 44 GLU N N 15 122.725 0.159 . 1 . . . . . 44 GLU N . 51038 1 191 . 1 . 1 45 45 ASP H H 1 7.886 0.010 . 1 . . . . . 45 ASP H . 51038 1 192 . 1 . 1 45 45 ASP C C 13 177.571 0.000 . 1 . . . . . 45 ASP C . 51038 1 193 . 1 . 1 45 45 ASP CA C 13 53.505 0.000 . 1 . . . . . 45 ASP CA . 51038 1 194 . 1 . 1 45 45 ASP CB C 13 40.080 0.000 . 1 . . . . . 45 ASP CB . 51038 1 195 . 1 . 1 45 45 ASP N N 15 116.136 0.208 . 1 . . . . . 45 ASP N . 51038 1 196 . 1 . 1 46 46 GLY H H 1 8.006 0.016 . 1 . . . . . 46 GLY H . 51038 1 197 . 1 . 1 46 46 GLY C C 13 174.012 0.000 . 1 . . . . . 46 GLY C . 51038 1 198 . 1 . 1 46 46 GLY CA C 13 45.707 0.000 . 1 . . . . . 46 GLY CA . 51038 1 199 . 1 . 1 46 46 GLY N N 15 108.017 0.232 . 1 . . . . . 46 GLY N . 51038 1 200 . 1 . 1 47 47 SER H H 1 7.839 0.016 . 1 . . . . . 47 SER H . 51038 1 201 . 1 . 1 47 47 SER C C 13 172.802 0.000 . 1 . . . . . 47 SER C . 51038 1 202 . 1 . 1 47 47 SER CA C 13 58.222 0.000 . 1 . . . . . 47 SER CA . 51038 1 203 . 1 . 1 47 47 SER CB C 13 63.898 0.000 . 1 . . . . . 47 SER CB . 51038 1 204 . 1 . 1 47 47 SER N N 15 116.070 0.140 . 1 . . . . . 47 SER N . 51038 1 205 . 1 . 1 48 48 VAL H H 1 8.086 0.000 . 1 . . . . . 48 VAL H . 51038 1 206 . 1 . 1 48 48 VAL C C 13 175.421 0.000 . 1 . . . . . 48 VAL C . 51038 1 207 . 1 . 1 48 48 VAL N N 15 120.632 0.000 . 1 . . . . . 48 VAL N . 51038 1 208 . 1 . 1 50 50 TYR H H 1 8.713 0.007 . 1 . . . . . 50 TYR H . 51038 1 209 . 1 . 1 50 50 TYR C C 13 177.265 0.000 . 1 . . . . . 50 TYR C . 51038 1 210 . 1 . 1 50 50 TYR CA C 13 60.782 0.008 . 1 . . . . . 50 TYR CA . 51038 1 211 . 1 . 1 50 50 TYR CB C 13 39.710 0.045 . 1 . . . . . 50 TYR CB . 51038 1 212 . 1 . 1 50 50 TYR N N 15 125.152 0.133 . 1 . . . . . 50 TYR N . 51038 1 213 . 1 . 1 51 51 LEU H H 1 9.118 0.005 . 1 . . . . . 51 LEU H . 51038 1 214 . 1 . 1 51 51 LEU C C 13 177.995 0.000 . 1 . . . . . 51 LEU C . 51038 1 215 . 1 . 1 51 51 LEU CA C 13 57.368 0.003 . 1 . . . . . 51 LEU CA . 51038 1 216 . 1 . 1 51 51 LEU CB C 13 41.601 0.031 . 1 . . . . . 51 LEU CB . 51038 1 217 . 1 . 1 51 51 LEU N N 15 116.451 0.022 . 1 . . . . . 51 LEU N . 51038 1 218 . 1 . 1 52 52 GLN H H 1 7.004 0.000 . 1 . . . . . 52 GLN H . 51038 1 219 . 1 . 1 52 52 GLN C C 13 176.816 0.000 . 1 . . . . . 52 GLN C . 51038 1 220 . 1 . 1 52 52 GLN CA C 13 59.570 0.000 . 1 . . . . . 52 GLN CA . 51038 1 221 . 1 . 1 52 52 GLN CB C 13 26.593 0.000 . 1 . . . . . 52 GLN CB . 51038 1 222 . 1 . 1 52 52 GLN N N 15 118.006 0.000 . 1 . . . . . 52 GLN N . 51038 1 223 . 1 . 1 53 53 ASN H H 1 7.571 0.016 . 1 . . . . . 53 ASN H . 51038 1 224 . 1 . 1 53 53 ASN C C 13 176.914 0.000 . 1 . . . . . 53 ASN C . 51038 1 225 . 1 . 1 53 53 ASN CA C 13 56.296 0.000 . 1 . . . . . 53 ASN CA . 51038 1 226 . 1 . 1 53 53 ASN CB C 13 38.536 0.000 . 1 . . . . . 53 ASN CB . 51038 1 227 . 1 . 1 53 53 ASN N N 15 115.057 0.223 . 1 . . . . . 53 ASN N . 51038 1 228 . 1 . 1 54 54 LEU H H 1 7.272 0.000 . 1 . . . . . 54 LEU H . 51038 1 229 . 1 . 1 54 54 LEU C C 13 178.456 0.000 . 1 . . . . . 54 LEU C . 51038 1 230 . 1 . 1 54 54 LEU CA C 13 58.086 0.000 . 1 . . . . . 54 LEU CA . 51038 1 231 . 1 . 1 54 54 LEU CB C 13 42.436 0.000 . 1 . . . . . 54 LEU CB . 51038 1 232 . 1 . 1 54 54 LEU N N 15 115.077 0.000 . 1 . . . . . 54 LEU N . 51038 1 233 . 1 . 1 55 55 ILE H H 1 7.779 0.000 . 1 . . . . . 55 ILE H . 51038 1 234 . 1 . 1 55 55 ILE C C 13 177.968 0.000 . 1 . . . . . 55 ILE C . 51038 1 235 . 1 . 1 55 55 ILE N N 15 117.785 0.000 . 1 . . . . . 55 ILE N . 51038 1 236 . 1 . 1 56 56 GLU H H 1 8.491 0.012 . 1 . . . . . 56 GLU H . 51038 1 237 . 1 . 1 56 56 GLU C C 13 182.072 0.000 . 1 . . . . . 56 GLU C . 51038 1 238 . 1 . 1 56 56 GLU CA C 13 59.915 0.000 . 1 . . . . . 56 GLU CA . 51038 1 239 . 1 . 1 56 56 GLU CB C 13 28.997 0.000 . 1 . . . . . 56 GLU CB . 51038 1 240 . 1 . 1 56 56 GLU N N 15 117.811 0.109 . 1 . . . . . 56 GLU N . 51038 1 241 . 1 . 1 57 57 LYS H H 1 8.440 0.010 . 1 . . . . . 57 LYS H . 51038 1 242 . 1 . 1 57 57 LYS C C 13 178.730 0.000 . 1 . . . . . 57 LYS C . 51038 1 243 . 1 . 1 57 57 LYS CA C 13 59.287 0.000 . 1 . . . . . 57 LYS CA . 51038 1 244 . 1 . 1 57 57 LYS CB C 13 31.590 0.000 . 1 . . . . . 57 LYS CB . 51038 1 245 . 1 . 1 57 57 LYS N N 15 122.316 0.163 . 1 . . . . . 57 LYS N . 51038 1 246 . 1 . 1 58 58 GLY H H 1 7.636 0.000 . 1 . . . . . 58 GLY H . 51038 1 247 . 1 . 1 58 58 GLY N N 15 104.54 0.000 . 1 . . . . . 58 GLY N . 51038 1 248 . 1 . 1 59 59 ARG H H 1 7.703 0.016 . 1 . . . . . 59 ARG H . 51038 1 249 . 1 . 1 59 59 ARG C C 13 175.152 0.000 . 1 . . . . . 59 ARG C . 51038 1 250 . 1 . 1 59 59 ARG CA C 13 56.673 0.061 . 1 . . . . . 59 ARG CA . 51038 1 251 . 1 . 1 59 59 ARG CB C 13 25.417 0.017 . 1 . . . . . 59 ARG CB . 51038 1 252 . 1 . 1 59 59 ARG N N 15 111.832 0.207 . 1 . . . . . 59 ARG N . 51038 1 253 . 1 . 1 60 60 TYR H H 1 7.389 0.013 . 1 . . . . . 60 TYR H . 51038 1 254 . 1 . 1 60 60 TYR C C 13 174.087 0.000 . 1 . . . . . 60 TYR C . 51038 1 255 . 1 . 1 60 60 TYR CA C 13 57.378 0.000 . 1 . . . . . 60 TYR CA . 51038 1 256 . 1 . 1 60 60 TYR CB C 13 39.851 0.000 . 1 . . . . . 60 TYR CB . 51038 1 257 . 1 . 1 60 60 TYR N N 15 117.208 0.221 . 1 . . . . . 60 TYR N . 51038 1 258 . 1 . 1 61 61 ASP H H 1 8.376 0.012 . 1 . . . . . 61 ASP H . 51038 1 259 . 1 . 1 61 61 ASP C C 13 176.270 0.000 . 1 . . . . . 61 ASP C . 51038 1 260 . 1 . 1 61 61 ASP CA C 13 53.384 0.057 . 1 . . . . . 61 ASP CA . 51038 1 261 . 1 . 1 61 61 ASP CB C 13 40.923 0.084 . 1 . . . . . 61 ASP CB . 51038 1 262 . 1 . 1 61 61 ASP N N 15 119.125 0.169 . 1 . . . . . 61 ASP N . 51038 1 263 . 1 . 1 62 62 TYR H H 1 8.851 0.000 . 1 . . . . . 62 TYR H . 51038 1 264 . 1 . 1 62 62 TYR C C 13 176.038 0.000 . 1 . . . . . 62 TYR C . 51038 1 265 . 1 . 1 62 62 TYR CA C 13 60.961 0.000 . 1 . . . . . 62 TYR CA . 51038 1 266 . 1 . 1 62 62 TYR CB C 13 38.808 0.000 . 1 . . . . . 62 TYR CB . 51038 1 267 . 1 . 1 62 62 TYR N N 15 128.315 0.067 . 1 . . . . . 62 TYR N . 51038 1 268 . 1 . 1 63 63 ASP H H 1 8.037 0.000 . 1 . . . . . 63 ASP H . 51038 1 269 . 1 . 1 63 63 ASP C C 13 178.897 0.000 . 1 . . . . . 63 ASP C . 51038 1 270 . 1 . 1 63 63 ASP CA C 13 57.651 0.000 . 1 . . . . . 63 ASP CA . 51038 1 271 . 1 . 1 63 63 ASP CB C 13 40.859 0.000 . 1 . . . . . 63 ASP CB . 51038 1 272 . 1 . 1 63 63 ASP N N 15 119.035 0.000 . 1 . . . . . 63 ASP N . 51038 1 273 . 1 . 1 65 65 PHE H H 1 7.682 0.015 . 1 . . . . . 65 PHE H . 51038 1 274 . 1 . 1 65 65 PHE C C 13 176.076 0.000 . 1 . . . . . 65 PHE C . 51038 1 275 . 1 . 1 65 65 PHE CA C 13 62.538 0.000 . 1 . . . . . 65 PHE CA . 51038 1 276 . 1 . 1 65 65 PHE CB C 13 38.979 0.022 . 1 . . . . . 65 PHE CB . 51038 1 277 . 1 . 1 65 65 PHE N N 15 118.744 0.200 . 1 . . . . . 65 PHE N . 51038 1 278 . 1 . 1 66 66 LYS H H 1 8.243 0.014 . 1 . . . . . 66 LYS H . 51038 1 279 . 1 . 1 66 66 LYS C C 13 178.660 0.000 . 1 . . . . . 66 LYS C . 51038 1 280 . 1 . 1 66 66 LYS CA C 13 60.542 0.000 . 1 . . . . . 66 LYS CA . 51038 1 281 . 1 . 1 66 66 LYS CB C 13 31.788 0.000 . 1 . . . . . 66 LYS CB . 51038 1 282 . 1 . 1 66 66 LYS N N 15 117.337 0.220 . 1 . . . . . 66 LYS N . 51038 1 283 . 1 . 1 67 67 LYS H H 1 7.615 0.020 . 1 . . . . . 67 LYS H . 51038 1 284 . 1 . 1 67 67 LYS C C 13 179.665 0.000 . 1 . . . . . 67 LYS C . 51038 1 285 . 1 . 1 67 67 LYS CA C 13 59.795 0.121 . 1 . . . . . 67 LYS CA . 51038 1 286 . 1 . 1 67 67 LYS CB C 13 32.038 0.013 . 1 . . . . . 67 LYS CB . 51038 1 287 . 1 . 1 67 67 LYS N N 15 119.312 0.235 . 1 . . . . . 67 LYS N . 51038 1 288 . 1 . 1 68 68 VAL H H 1 8.171 0.016 . 1 . . . . . 68 VAL H . 51038 1 289 . 1 . 1 68 68 VAL C C 13 179.231 0.000 . 1 . . . . . 68 VAL C . 51038 1 290 . 1 . 1 68 68 VAL CA C 13 66.794 0.000 . 1 . . . . . 68 VAL CA . 51038 1 291 . 1 . 1 68 68 VAL CB C 13 31.101 0.000 . 1 . . . . . 68 VAL CB . 51038 1 292 . 1 . 1 68 68 VAL N N 15 121.455 0.234 . 1 . . . . . 68 VAL N . 51038 1 293 . 1 . 1 69 69 VAL H H 1 8.040 0.000 . 1 . . . . . 69 VAL H . 51038 1 294 . 1 . 1 69 69 VAL C C 13 177.402 0.000 . 1 . . . . . 69 VAL C . 51038 1 295 . 1 . 1 69 69 VAL CB C 13 30.708 0.000 . 1 . . . . . 69 VAL CB . 51038 1 296 . 1 . 1 69 69 VAL N N 15 122.602 0.000 . 1 . . . . . 69 VAL N . 51038 1 297 . 1 . 1 70 70 ASN H H 1 7.974 0.010 . 1 . . . . . 70 ASN H . 51038 1 298 . 1 . 1 70 70 ASN C C 13 177.204 0.000 . 1 . . . . . 70 ASN C . 51038 1 299 . 1 . 1 70 70 ASN CA C 13 57.413 0.000 . 1 . . . . . 70 ASN CA . 51038 1 300 . 1 . 1 70 70 ASN CB C 13 38.494 0.000 . 1 . . . . . 70 ASN CB . 51038 1 301 . 1 . 1 70 70 ASN N N 15 116.553 0.132 . 1 . . . . . 70 ASN N . 51038 1 302 . 1 . 1 71 71 ARG H H 1 8.199 0.015 . 1 . . . . . 71 ARG H . 51038 1 303 . 1 . 1 71 71 ARG C C 13 178.323 0.000 . 1 . . . . . 71 ARG C . 51038 1 304 . 1 . 1 71 71 ARG CA C 13 58.933 0.000 . 1 . . . . . 71 ARG CA . 51038 1 305 . 1 . 1 71 71 ARG CB C 13 29.793 0.000 . 1 . . . . . 71 ARG CB . 51038 1 306 . 1 . 1 71 71 ARG N N 15 118.814 0.239 . 1 . . . . . 71 ARG N . 51038 1 307 . 1 . 1 72 72 ASN H H 1 7.511 0.010 . 1 . . . . . 72 ASN H . 51038 1 308 . 1 . 1 72 72 ASN C C 13 176.760 0.000 . 1 . . . . . 72 ASN C . 51038 1 309 . 1 . 1 72 72 ASN CA C 13 56.762 0.000 . 1 . . . . . 72 ASN CA . 51038 1 310 . 1 . 1 72 72 ASN CB C 13 40.013 0.000 . 1 . . . . . 72 ASN CB . 51038 1 311 . 1 . 1 72 72 ASN N N 15 116.726 0.212 . 1 . . . . . 72 ASN N . 51038 1 312 . 1 . 1 73 73 LEU H H 1 6.976 0.007 . 1 . . . . . 73 LEU H . 51038 1 313 . 1 . 1 73 73 LEU C C 13 174.213 0.000 . 1 . . . . . 73 LEU C . 51038 1 314 . 1 . 1 73 73 LEU CA C 13 59.926 0.000 . 1 . . . . . 73 LEU CA . 51038 1 315 . 1 . 1 73 73 LEU CB C 13 37.745 0.000 . 1 . . . . . 73 LEU CB . 51038 1 316 . 1 . 1 73 73 LEU N N 15 124.183 0.089 . 1 . . . . . 73 LEU N . 51038 1 317 . 1 . 1 78 78 GLN H H 1 8.274 0.017 . 1 . . . . . 78 GLN H . 51038 1 318 . 1 . 1 78 78 GLN C C 13 176.598 0.000 . 1 . . . . . 78 GLN C . 51038 1 319 . 1 . 1 78 78 GLN CA C 13 55.453 0.014 . 1 . . . . . 78 GLN CA . 51038 1 320 . 1 . 1 78 78 GLN CB C 13 30.503 0.027 . 1 . . . . . 78 GLN CB . 51038 1 321 . 1 . 1 78 78 GLN N N 15 119.410 0.189 . 1 . . . . . 78 GLN N . 51038 1 322 . 1 . 1 79 79 GLN H H 1 8.850 0.008 . 1 . . . . . 79 GLN H . 51038 1 323 . 1 . 1 79 79 GLN C C 13 173.551 0.000 . 1 . . . . . 79 GLN C . 51038 1 324 . 1 . 1 79 79 GLN CA C 13 55.422 0.000 . 1 . . . . . 79 GLN CA . 51038 1 325 . 1 . 1 79 79 GLN CB C 13 30.706 0.000 . 1 . . . . . 79 GLN CB . 51038 1 326 . 1 . 1 79 79 GLN N N 15 124.056 0.119 . 1 . . . . . 79 GLN N . 51038 1 327 . 1 . 1 80 80 GLN H H 1 8.206 0.012 . 1 . . . . . 80 GLN H . 51038 1 328 . 1 . 1 80 80 GLN C C 13 174.520 0.000 . 1 . . . . . 80 GLN C . 51038 1 329 . 1 . 1 80 80 GLN CA C 13 52.418 0.000 . 1 . . . . . 80 GLN CA . 51038 1 330 . 1 . 1 80 80 GLN CB C 13 28.514 0.000 . 1 . . . . . 80 GLN CB . 51038 1 331 . 1 . 1 80 80 GLN N N 15 123.769 0.186 . 1 . . . . . 80 GLN N . 51038 1 332 . 1 . 1 82 82 ALA H H 1 8.496 0.013 . 1 . . . . . 82 ALA H . 51038 1 333 . 1 . 1 82 82 ALA C C 13 175.568 0.000 . 1 . . . . . 82 ALA C . 51038 1 334 . 1 . 1 82 82 ALA N N 15 124.067 0.220 . 1 . . . . . 82 ALA N . 51038 1 335 . 1 . 1 84 84 ALA H H 1 8.521 0.000 . 1 . . . . . 84 ALA H . 51038 1 336 . 1 . 1 84 84 ALA C C 13 177.547 0.000 . 1 . . . . . 84 ALA C . 51038 1 337 . 1 . 1 84 84 ALA N N 15 124.806 0.000 . 1 . . . . . 84 ALA N . 51038 1 338 . 1 . 1 85 85 GLU H H 1 7.519 0.012 . 1 . . . . . 85 GLU H . 51038 1 339 . 1 . 1 85 85 GLU C C 13 174.111 0.000 . 1 . . . . . 85 GLU C . 51038 1 340 . 1 . 1 85 85 GLU CA C 13 54.472 0.000 . 1 . . . . . 85 GLU CA . 51038 1 341 . 1 . 1 85 85 GLU CB C 13 32.017 0.000 . 1 . . . . . 85 GLU CB . 51038 1 342 . 1 . 1 85 85 GLU N N 15 114.173 0.232 . 1 . . . . . 85 GLU N . 51038 1 343 . 1 . 1 86 86 ILE H H 1 8.509 0.013 . 1 . . . . . 86 ILE H . 51038 1 344 . 1 . 1 86 86 ILE C C 13 175.969 0.000 . 1 . . . . . 86 ILE C . 51038 1 345 . 1 . 1 86 86 ILE CA C 13 60.605 0.001 . 1 . . . . . 86 ILE CA . 51038 1 346 . 1 . 1 86 86 ILE CB C 13 38.065 0.004 . 1 . . . . . 86 ILE CB . 51038 1 347 . 1 . 1 86 86 ILE N N 15 124.761 0.203 . 1 . . . . . 86 ILE N . 51038 1 348 . 1 . 1 87 87 THR H H 1 7.819 0.007 . 1 . . . . . 87 THR H . 51038 1 349 . 1 . 1 87 87 THR C C 13 172.847 0.000 . 1 . . . . . 87 THR C . 51038 1 350 . 1 . 1 87 87 THR CA C 13 59.016 0.000 . 1 . . . . . 87 THR CA . 51038 1 351 . 1 . 1 87 87 THR CB C 13 69.553 0.000 . 1 . . . . . 87 THR CB . 51038 1 352 . 1 . 1 87 87 THR N N 15 119.605 0.178 . 1 . . . . . 87 THR N . 51038 1 353 . 1 . 1 91 91 ALA H H 1 8.632 0.000 . 1 . . . . . 91 ALA H . 51038 1 354 . 1 . 1 91 91 ALA C C 13 180.785 0.000 . 1 . . . . . 91 ALA C . 51038 1 355 . 1 . 1 91 91 ALA CA C 13 54.874 0.000 . 1 . . . . . 91 ALA CA . 51038 1 356 . 1 . 1 91 91 ALA CB C 13 18.546 0.000 . 1 . . . . . 91 ALA CB . 51038 1 357 . 1 . 1 91 91 ALA N N 15 120.703 0.000 . 1 . . . . . 91 ALA N . 51038 1 358 . 1 . 1 92 92 LEU H H 1 7.918 0.000 . 1 . . . . . 92 LEU H . 51038 1 359 . 1 . 1 92 92 LEU C C 13 178.527 0.000 . 1 . . . . . 92 LEU C . 51038 1 360 . 1 . 1 92 92 LEU CA C 13 57.126 0.063 . 1 . . . . . 92 LEU CA . 51038 1 361 . 1 . 1 92 92 LEU CB C 13 41.368 0.012 . 1 . . . . . 92 LEU CB . 51038 1 362 . 1 . 1 92 92 LEU N N 15 120.242 0.000 . 1 . . . . . 92 LEU N . 51038 1 363 . 1 . 1 93 93 GLY H H 1 8.180 0.004 . 1 . . . . . 93 GLY H . 51038 1 364 . 1 . 1 93 93 GLY C C 13 176.755 0.000 . 1 . . . . . 93 GLY C . 51038 1 365 . 1 . 1 93 93 GLY CA C 13 47.488 0.000 . 1 . . . . . 93 GLY CA . 51038 1 366 . 1 . 1 93 93 GLY N N 15 107.270 0.067 . 1 . . . . . 93 GLY N . 51038 1 367 . 1 . 1 94 94 LYS H H 1 7.525 0.010 . 1 . . . . . 94 LYS H . 51038 1 368 . 1 . 1 94 94 LYS C C 13 178.521 0.000 . 1 . . . . . 94 LYS C . 51038 1 369 . 1 . 1 94 94 LYS CA C 13 58.912 0.009 . 1 . . . . . 94 LYS CA . 51038 1 370 . 1 . 1 94 94 LYS CB C 13 31.281 0.045 . 1 . . . . . 94 LYS CB . 51038 1 371 . 1 . 1 94 94 LYS N N 15 121.255 0.158 . 1 . . . . . 94 LYS N . 51038 1 372 . 1 . 1 95 95 VAL H H 1 7.499 0.015 . 1 . . . . . 95 VAL H . 51038 1 373 . 1 . 1 95 95 VAL C C 13 178.310 0.000 . 1 . . . . . 95 VAL C . 51038 1 374 . 1 . 1 95 95 VAL CA C 13 65.405 0.000 . 1 . . . . . 95 VAL CA . 51038 1 375 . 1 . 1 95 95 VAL CB C 13 31.309 0.000 . 1 . . . . . 95 VAL CB . 51038 1 376 . 1 . 1 95 95 VAL N N 15 120.695 0.208 . 1 . . . . . 95 VAL N . 51038 1 377 . 1 . 1 96 96 LEU H H 1 8.178 0.000 . 1 . . . . . 96 LEU H . 51038 1 378 . 1 . 1 96 96 LEU C C 13 180.165 0.000 . 1 . . . . . 96 LEU C . 51038 1 379 . 1 . 1 96 96 LEU CA C 13 59.038 0.000 . 1 . . . . . 96 LEU CA . 51038 1 380 . 1 . 1 96 96 LEU CB C 13 40.519 0.000 . 1 . . . . . 96 LEU CB . 51038 1 381 . 1 . 1 96 96 LEU N N 15 118.511 0.000 . 1 . . . . . 96 LEU N . 51038 1 382 . 1 . 1 97 97 GLN H H 1 8.122 0.000 . 1 . . . . . 97 GLN H . 51038 1 383 . 1 . 1 97 97 GLN C C 13 179.421 0.000 . 1 . . . . . 97 GLN C . 51038 1 384 . 1 . 1 97 97 GLN CA C 13 59.115 0.000 . 1 . . . . . 97 GLN CA . 51038 1 385 . 1 . 1 97 97 GLN CB C 13 28.678 0.000 . 1 . . . . . 97 GLN CB . 51038 1 386 . 1 . 1 97 97 GLN N N 15 120.598 0.000 . 1 . . . . . 97 GLN N . 51038 1 387 . 1 . 1 98 98 ASP H H 1 8.560 0.012 . 1 . . . . . 98 ASP H . 51038 1 388 . 1 . 1 98 98 ASP C C 13 178.381 0.000 . 1 . . . . . 98 ASP C . 51038 1 389 . 1 . 1 98 98 ASP CA C 13 56.858 0.000 . 1 . . . . . 98 ASP CA . 51038 1 390 . 1 . 1 98 98 ASP CB C 13 39.739 0.025 . 1 . . . . . 98 ASP CB . 51038 1 391 . 1 . 1 98 98 ASP N N 15 122.793 0.000 . 1 . . . . . 98 ASP N . 51038 1 392 . 1 . 1 99 99 ALA H H 1 8.707 0.008 . 1 . . . . . 99 ALA H . 51038 1 393 . 1 . 1 99 99 ALA C C 13 178.365 0.000 . 1 . . . . . 99 ALA C . 51038 1 394 . 1 . 1 99 99 ALA CA C 13 55.139 0.150 . 1 . . . . . 99 ALA CA . 51038 1 395 . 1 . 1 99 99 ALA N N 15 123.188 0.126 . 1 . . . . . 99 ALA N . 51038 1 396 . 1 . 1 100 100 ALA H H 1 7.310 0.014 . 1 . . . . . 100 ALA H . 51038 1 397 . 1 . 1 100 100 ALA C C 13 179.210 0.000 . 1 . . . . . 100 ALA C . 51038 1 398 . 1 . 1 100 100 ALA CA C 13 54.066 0.000 . 1 . . . . . 100 ALA CA . 51038 1 399 . 1 . 1 100 100 ALA CB C 13 18.022 0.065 . 1 . . . . . 100 ALA CB . 51038 1 400 . 1 . 1 100 100 ALA N N 15 118.507 0.159 . 1 . . . . . 100 ALA N . 51038 1 401 . 1 . 1 101 101 LYS H H 1 7.681 0.015 . 1 . . . . . 101 LYS H . 51038 1 402 . 1 . 1 101 101 LYS C C 13 179.587 0.000 . 1 . . . . . 101 LYS C . 51038 1 403 . 1 . 1 101 101 LYS CA C 13 59.924 0.000 . 1 . . . . . 101 LYS CA . 51038 1 404 . 1 . 1 101 101 LYS CB C 13 32.141 0.000 . 1 . . . . . 101 LYS CB . 51038 1 405 . 1 . 1 101 101 LYS N N 15 119.977 0.192 . 1 . . . . . 101 LYS N . 51038 1 406 . 1 . 1 102 102 ILE H H 1 8.363 0.000 . 1 . . . . . 102 ILE H . 51038 1 407 . 1 . 1 102 102 ILE C C 13 177.215 0.000 . 1 . . . . . 102 ILE C . 51038 1 408 . 1 . 1 102 102 ILE N N 15 122.442 0.000 . 1 . . . . . 102 ILE N . 51038 1 409 . 1 . 1 103 103 GLN H H 1 7.905 0.000 . 1 . . . . . 103 GLN H . 51038 1 410 . 1 . 1 103 103 GLN C C 13 178.042 0.000 . 1 . . . . . 103 GLN C . 51038 1 411 . 1 . 1 103 103 GLN CA C 13 59.250 0.000 . 1 . . . . . 103 GLN CA . 51038 1 412 . 1 . 1 103 103 GLN CB C 13 25.471 0.006 . 1 . . . . . 103 GLN CB . 51038 1 413 . 1 . 1 103 103 GLN N N 15 122.125 0.000 . 1 . . . . . 103 GLN N . 51038 1 414 . 1 . 1 104 104 LYS H H 1 7.706 0.015 . 1 . . . . . 104 LYS H . 51038 1 415 . 1 . 1 104 104 LYS C C 13 180.875 0.000 . 1 . . . . . 104 LYS C . 51038 1 416 . 1 . 1 104 104 LYS CA C 13 58.988 0.000 . 1 . . . . . 104 LYS CA . 51038 1 417 . 1 . 1 104 104 LYS CB C 13 31.821 0.000 . 1 . . . . . 104 LYS CB . 51038 1 418 . 1 . 1 104 104 LYS N N 15 117.455 0.234 . 1 . . . . . 104 LYS N . 51038 1 419 . 1 . 1 105 105 GLN H H 1 8.046 0.013 . 1 . . . . . 105 GLN H . 51038 1 420 . 1 . 1 105 105 GLN C C 13 178.094 0.000 . 1 . . . . . 105 GLN C . 51038 1 421 . 1 . 1 105 105 GLN CA C 13 58.815 0.091 . 1 . . . . . 105 GLN CA . 51038 1 422 . 1 . 1 105 105 GLN CB C 13 28.116 0.095 . 1 . . . . . 105 GLN CB . 51038 1 423 . 1 . 1 105 105 GLN N N 15 121.889 0.233 . 1 . . . . . 105 GLN N . 51038 1 424 . 1 . 1 106 106 GLN H H 1 7.882 0.000 . 1 . . . . . 106 GLN H . 51038 1 425 . 1 . 1 106 106 GLN C C 13 174.675 0.000 . 1 . . . . . 106 GLN C . 51038 1 426 . 1 . 1 106 106 GLN CA C 13 56.203 0.000 . 1 . . . . . 106 GLN CA . 51038 1 427 . 1 . 1 106 106 GLN CB C 13 28.438 0.000 . 1 . . . . . 106 GLN CB . 51038 1 428 . 1 . 1 106 106 GLN N N 15 115.942 0.000 . 1 . . . . . 106 GLN N . 51038 1 429 . 1 . 1 107 107 LYS H H 1 7.691 0.012 . 1 . . . . . 107 LYS H . 51038 1 430 . 1 . 1 107 107 LYS C C 13 175.905 0.000 . 1 . . . . . 107 LYS C . 51038 1 431 . 1 . 1 107 107 LYS CA C 13 57.196 0.000 . 1 . . . . . 107 LYS CA . 51038 1 432 . 1 . 1 107 107 LYS CB C 13 28.569 0.000 . 1 . . . . . 107 LYS CB . 51038 1 433 . 1 . 1 107 107 LYS N N 15 113.608 0.221 . 1 . . . . . 107 LYS N . 51038 1 434 . 1 . 1 108 108 ASP H H 1 7.705 0.014 . 1 . . . . . 108 ASP H . 51038 1 435 . 1 . 1 108 108 ASP C C 13 177.985 0.000 . 1 . . . . . 108 ASP C . 51038 1 436 . 1 . 1 108 108 ASP N N 15 118.111 0.183 . 1 . . . . . 108 ASP N . 51038 1 437 . 1 . 1 110 110 PHE H H 1 7.311 0.018 . 1 . . . . . 110 PHE H . 51038 1 438 . 1 . 1 110 110 PHE C C 13 174.834 0.000 . 1 . . . . . 110 PHE C . 51038 1 439 . 1 . 1 110 110 PHE CA C 13 55.787 0.000 . 1 . . . . . 110 PHE CA . 51038 1 440 . 1 . 1 110 110 PHE CB C 13 43.962 0.000 . 1 . . . . . 110 PHE CB . 51038 1 441 . 1 . 1 110 110 PHE N N 15 115.924 0.193 . 1 . . . . . 110 PHE N . 51038 1 442 . 1 . 1 111 111 ILE H H 1 8.836 0.008 . 1 . . . . . 111 ILE H . 51038 1 443 . 1 . 1 111 111 ILE C C 13 173.806 0.000 . 1 . . . . . 111 ILE C . 51038 1 444 . 1 . 1 111 111 ILE CA C 13 62.825 0.000 . 1 . . . . . 111 ILE CA . 51038 1 445 . 1 . 1 111 111 ILE CB C 13 36.954 0.000 . 1 . . . . . 111 ILE CB . 51038 1 446 . 1 . 1 111 111 ILE N N 15 122.238 0.126 . 1 . . . . . 111 ILE N . 51038 1 447 . 1 . 1 112 112 ALA H H 1 11.083 0.000 . 1 . . . . . 112 ALA H . 51038 1 448 . 1 . 1 112 112 ALA N N 15 136.35 0.000 . 1 . . . . . 112 ALA N . 51038 1 449 . 1 . 1 113 113 GLN H H 1 8.657 0.011 . 1 . . . . . 113 GLN H . 51038 1 450 . 1 . 1 113 113 GLN C C 13 176.757 0.000 . 1 . . . . . 113 GLN C . 51038 1 451 . 1 . 1 113 113 GLN CA C 13 60.129 0.026 . 1 . . . . . 113 GLN CA . 51038 1 452 . 1 . 1 113 113 GLN CB C 13 27.936 0.035 . 1 . . . . . 113 GLN CB . 51038 1 453 . 1 . 1 113 113 GLN N N 15 118.465 0.110 . 1 . . . . . 113 GLN N . 51038 1 454 . 1 . 1 114 114 ASP H H 1 8.650 0.010 . 1 . . . . . 114 ASP H . 51038 1 455 . 1 . 1 114 114 ASP C C 13 177.186 0.000 . 1 . . . . . 114 ASP C . 51038 1 456 . 1 . 1 114 114 ASP CA C 13 56.320 0.013 . 1 . . . . . 114 ASP CA . 51038 1 457 . 1 . 1 114 114 ASP CB C 13 38.539 0.020 . 1 . . . . . 114 ASP CB . 51038 1 458 . 1 . 1 114 114 ASP N N 15 115.855 0.166 . 1 . . . . . 114 ASP N . 51038 1 459 . 1 . 1 115 115 HIS H H 1 6.661 0.008 . 1 . . . . . 115 HIS H . 51038 1 460 . 1 . 1 115 115 HIS C C 13 178.218 0.000 . 1 . . . . . 115 HIS C . 51038 1 461 . 1 . 1 115 115 HIS CA C 13 59.419 0.038 . 1 . . . . . 115 HIS CA . 51038 1 462 . 1 . 1 115 115 HIS CB C 13 31.843 0.100 . 1 . . . . . 115 HIS CB . 51038 1 463 . 1 . 1 115 115 HIS N N 15 118.961 0.140 . 1 . . . . . 115 HIS N . 51038 1 464 . 1 . 1 117 117 LEU H H 1 8.237 0.010 . 1 . . . . . 117 LEU H . 51038 1 465 . 1 . 1 117 117 LEU C C 13 176.608 0.000 . 1 . . . . . 117 LEU C . 51038 1 466 . 1 . 1 117 117 LEU CA C 13 58.388 0.015 . 1 . . . . . 117 LEU CA . 51038 1 467 . 1 . 1 117 117 LEU CB C 13 40.695 0.045 . 1 . . . . . 117 LEU CB . 51038 1 468 . 1 . 1 117 117 LEU N N 15 120.486 0.180 . 1 . . . . . 117 LEU N . 51038 1 469 . 1 . 1 118 118 PHE H H 1 8.305 0.011 . 1 . . . . . 118 PHE H . 51038 1 470 . 1 . 1 118 118 PHE C C 13 179.061 0.000 . 1 . . . . . 118 PHE C . 51038 1 471 . 1 . 1 118 118 PHE CA C 13 59.580 0.000 . 1 . . . . . 118 PHE CA . 51038 1 472 . 1 . 1 118 118 PHE CB C 13 37.397 0.000 . 1 . . . . . 118 PHE CB . 51038 1 473 . 1 . 1 118 118 PHE N N 15 114.637 0.237 . 1 . . . . . 118 PHE N . 51038 1 474 . 1 . 1 119 119 ALA H H 1 7.906 0.014 . 1 . . . . . 119 ALA H . 51038 1 475 . 1 . 1 119 119 ALA C C 13 181.771 0.000 . 1 . . . . . 119 ALA C . 51038 1 476 . 1 . 1 119 119 ALA CA C 13 55.095 0.000 . 1 . . . . . 119 ALA CA . 51038 1 477 . 1 . 1 119 119 ALA CB C 13 19.964 0.000 . 1 . . . . . 119 ALA CB . 51038 1 478 . 1 . 1 119 119 ALA N N 15 122.038 0.196 . 1 . . . . . 119 ALA N . 51038 1 479 . 1 . 1 120 120 LEU H H 1 8.545 0.000 . 1 . . . . . 120 LEU H . 51038 1 480 . 1 . 1 120 120 LEU C C 13 178.434 0.000 . 1 . . . . . 120 LEU C . 51038 1 481 . 1 . 1 120 120 LEU CA C 13 57.826 0.000 . 1 . . . . . 120 LEU CA . 51038 1 482 . 1 . 1 120 120 LEU CB C 13 41.342 0.000 . 1 . . . . . 120 LEU CB . 51038 1 483 . 1 . 1 120 120 LEU N N 15 122.422 0.000 . 1 . . . . . 120 LEU N . 51038 1 484 . 1 . 1 121 121 PHE H H 1 7.232 0.008 . 1 . . . . . 121 PHE H . 51038 1 485 . 1 . 1 121 121 PHE C C 13 176.302 0.000 . 1 . . . . . 121 PHE C . 51038 1 486 . 1 . 1 121 121 PHE CA C 13 56.016 0.000 . 1 . . . . . 121 PHE CA . 51038 1 487 . 1 . 1 121 121 PHE CB C 13 36.615 0.000 . 1 . . . . . 121 PHE CB . 51038 1 488 . 1 . 1 121 121 PHE N N 15 113.062 0.074 . 1 . . . . . 121 PHE N . 51038 1 489 . 1 . 1 122 122 ASN H H 1 7.464 0.018 . 1 . . . . . 122 ASN H . 51038 1 490 . 1 . 1 122 122 ASN C C 13 174.623 0.000 . 1 . . . . . 122 ASN C . 51038 1 491 . 1 . 1 122 122 ASN CA C 13 53.286 0.000 . 1 . . . . . 122 ASN CA . 51038 1 492 . 1 . 1 122 122 ASN CB C 13 38.308 0.000 . 1 . . . . . 122 ASN CB . 51038 1 493 . 1 . 1 122 122 ASN N N 15 115.578 0.161 . 1 . . . . . 122 ASN N . 51038 1 494 . 1 . 1 123 123 ASP H H 1 7.867 0.019 . 1 . . . . . 123 ASP H . 51038 1 495 . 1 . 1 123 123 ASP C C 13 176.724 0.000 . 1 . . . . . 123 ASP C . 51038 1 496 . 1 . 1 123 123 ASP CA C 13 54.205 0.000 . 1 . . . . . 123 ASP CA . 51038 1 497 . 1 . 1 123 123 ASP CB C 13 43.384 0.000 . 1 . . . . . 123 ASP CB . 51038 1 498 . 1 . 1 123 123 ASP N N 15 122.577 0.237 . 1 . . . . . 123 ASP N . 51038 1 499 . 1 . 1 126 126 ILE H H 1 8.163 0.010 . 1 . . . . . 126 ILE H . 51038 1 500 . 1 . 1 126 126 ILE C C 13 179.335 0.000 . 1 . . . . . 126 ILE C . 51038 1 501 . 1 . 1 126 126 ILE CA C 13 61.621 0.000 . 1 . . . . . 126 ILE CA . 51038 1 502 . 1 . 1 126 126 ILE CB C 13 33.645 0.000 . 1 . . . . . 126 ILE CB . 51038 1 503 . 1 . 1 126 126 ILE N N 15 125.462 0.208 . 1 . . . . . 126 ILE N . 51038 1 504 . 1 . 1 127 127 GLN H H 1 8.449 0.009 . 1 . . . . . 127 GLN H . 51038 1 505 . 1 . 1 127 127 GLN C C 13 179.630 0.000 . 1 . . . . . 127 GLN C . 51038 1 506 . 1 . 1 127 127 GLN CA C 13 59.858 0.000 . 1 . . . . . 127 GLN CA . 51038 1 507 . 1 . 1 127 127 GLN CB C 13 27.181 0.000 . 1 . . . . . 127 GLN CB . 51038 1 508 . 1 . 1 127 127 GLN N N 15 119.465 0.266 . 1 . . . . . 127 GLN N . 51038 1 509 . 1 . 1 128 128 GLN H H 1 7.855 0.018 . 1 . . . . . 128 GLN H . 51038 1 510 . 1 . 1 128 128 GLN C C 13 177.968 0.000 . 1 . . . . . 128 GLN C . 51038 1 511 . 1 . 1 128 128 GLN CA C 13 59.057 0.000 . 1 . . . . . 128 GLN CA . 51038 1 512 . 1 . 1 128 128 GLN CB C 13 27.795 0.018 . 1 . . . . . 128 GLN CB . 51038 1 513 . 1 . 1 128 128 GLN N N 15 118.213 0.205 . 1 . . . . . 128 GLN N . 51038 1 514 . 1 . 1 129 129 ILE H H 1 7.508 0.014 . 1 . . . . . 129 ILE H . 51038 1 515 . 1 . 1 129 129 ILE C C 13 177.275 0.000 . 1 . . . . . 129 ILE C . 51038 1 516 . 1 . 1 129 129 ILE CA C 13 65.237 0.020 . 1 . . . . . 129 ILE CA . 51038 1 517 . 1 . 1 129 129 ILE CB C 13 37.555 0.038 . 1 . . . . . 129 ILE CB . 51038 1 518 . 1 . 1 129 129 ILE N N 15 121.790 0.210 . 1 . . . . . 129 ILE N . 51038 1 519 . 1 . 1 130 130 PHE H H 1 8.092 0.013 . 1 . . . . . 130 PHE H . 51038 1 520 . 1 . 1 130 130 PHE C C 13 177.359 0.000 . 1 . . . . . 130 PHE C . 51038 1 521 . 1 . 1 130 130 PHE CA C 13 63.821 0.000 . 1 . . . . . 130 PHE CA . 51038 1 522 . 1 . 1 130 130 PHE CB C 13 37.550 0.000 . 1 . . . . . 130 PHE CB . 51038 1 523 . 1 . 1 130 130 PHE N N 15 117.865 0.198 . 1 . . . . . 130 PHE N . 51038 1 524 . 1 . 1 131 131 LYS H H 1 7.876 0.000 . 1 . . . . . 131 LYS H . 51038 1 525 . 1 . 1 131 131 LYS C C 13 180.933 0.000 . 1 . . . . . 131 LYS C . 51038 1 526 . 1 . 1 131 131 LYS CA C 13 59.383 0.000 . 1 . . . . . 131 LYS CA . 51038 1 527 . 1 . 1 131 131 LYS CB C 13 32.027 0.000 . 1 . . . . . 131 LYS CB . 51038 1 528 . 1 . 1 131 131 LYS N N 15 118.324 0.000 . 1 . . . . . 131 LYS N . 51038 1 529 . 1 . 1 132 132 GLU H H 1 8.316 0.015 . 1 . . . . . 132 GLU H . 51038 1 530 . 1 . 1 132 132 GLU C C 13 177.744 0.000 . 1 . . . . . 132 GLU C . 51038 1 531 . 1 . 1 132 132 GLU CA C 13 59.494 0.000 . 1 . . . . . 132 GLU CA . 51038 1 532 . 1 . 1 132 132 GLU CB C 13 29.149 0.000 . 1 . . . . . 132 GLU CB . 51038 1 533 . 1 . 1 132 132 GLU N N 15 122.836 0.200 . 1 . . . . . 132 GLU N . 51038 1 534 . 1 . 1 133 133 ALA H H 1 7.843 0.000 . 1 . . . . . 133 ALA H . 51038 1 535 . 1 . 1 133 133 ALA C C 13 173.356 0.000 . 1 . . . . . 133 ALA C . 51038 1 536 . 1 . 1 133 133 ALA CA C 13 51.540 0.000 . 1 . . . . . 133 ALA CA . 51038 1 537 . 1 . 1 133 133 ALA CB C 13 19.170 0.000 . 1 . . . . . 133 ALA CB . 51038 1 538 . 1 . 1 133 133 ALA N N 15 118.244 0.000 . 1 . . . . . 133 ALA N . 51038 1 539 . 1 . 1 134 134 GLN H H 1 7.718 0.000 . 1 . . . . . 134 GLN H . 51038 1 540 . 1 . 1 134 134 GLN N N 15 111.753 0.000 . 1 . . . . . 134 GLN N . 51038 1 541 . 1 . 1 135 135 VAL H H 1 8.011 0.000 . 1 . . . . . 135 VAL H . 51038 1 542 . 1 . 1 135 135 VAL C C 13 174.625 0.000 . 1 . . . . . 135 VAL C . 51038 1 543 . 1 . 1 135 135 VAL CA C 13 61.228 0.000 . 1 . . . . . 135 VAL CA . 51038 1 544 . 1 . 1 135 135 VAL CB C 13 32.961 0.000 . 1 . . . . . 135 VAL CB . 51038 1 545 . 1 . 1 135 135 VAL N N 15 118.883 0.000 . 1 . . . . . 135 VAL N . 51038 1 546 . 1 . 1 136 136 ASP H H 1 5.650 0.013 . 1 . . . . . 136 ASP H . 51038 1 547 . 1 . 1 136 136 ASP C C 13 175.690 0.000 . 1 . . . . . 136 ASP C . 51038 1 548 . 1 . 1 136 136 ASP CA C 13 53.646 0.014 . 1 . . . . . 136 ASP CA . 51038 1 549 . 1 . 1 136 136 ASP CB C 13 41.561 0.036 . 1 . . . . . 136 ASP CB . 51038 1 550 . 1 . 1 136 136 ASP N N 15 125.865 0.142 . 1 . . . . . 136 ASP N . 51038 1 551 . 1 . 1 137 137 ILE H H 1 8.276 0.006 . 1 . . . . . 137 ILE H . 51038 1 552 . 1 . 1 137 137 ILE C C 13 176.530 0.000 . 1 . . . . . 137 ILE C . 51038 1 553 . 1 . 1 137 137 ILE CA C 13 65.511 0.067 . 1 . . . . . 137 ILE CA . 51038 1 554 . 1 . 1 137 137 ILE CB C 13 37.938 0.065 . 1 . . . . . 137 ILE CB . 51038 1 555 . 1 . 1 137 137 ILE N N 15 128.785 0.080 . 1 . . . . . 137 ILE N . 51038 1 556 . 1 . 1 138 138 GLU H H 1 7.868 0.000 . 1 . . . . . 138 GLU H . 51038 1 557 . 1 . 1 138 138 GLU C C 13 179.233 0.000 . 1 . . . . . 138 GLU C . 51038 1 558 . 1 . 1 138 138 GLU CA C 13 58.760 0.000 . 1 . . . . . 138 GLU CA . 51038 1 559 . 1 . 1 138 138 GLU CB C 13 31.994 0.000 . 1 . . . . . 138 GLU CB . 51038 1 560 . 1 . 1 138 138 GLU N N 15 118.212 0.000 . 1 . . . . . 138 GLU N . 51038 1 561 . 1 . 1 139 139 ALA H H 1 7.274 0.008 . 1 . . . . . 139 ALA H . 51038 1 562 . 1 . 1 139 139 ALA C C 13 180.815 0.000 . 1 . . . . . 139 ALA C . 51038 1 563 . 1 . 1 139 139 ALA CA C 13 54.588 0.000 . 1 . . . . . 139 ALA CA . 51038 1 564 . 1 . 1 139 139 ALA CB C 13 18.685 0.039 . 1 . . . . . 139 ALA CB . 51038 1 565 . 1 . 1 139 139 ALA N N 15 122.145 0.147 . 1 . . . . . 139 ALA N . 51038 1 566 . 1 . 1 140 140 ILE H H 1 7.357 0.015 . 1 . . . . . 140 ILE H . 51038 1 567 . 1 . 1 140 140 ILE C C 13 177.723 0.000 . 1 . . . . . 140 ILE C . 51038 1 568 . 1 . 1 140 140 ILE CA C 13 61.809 0.039 . 1 . . . . . 140 ILE CA . 51038 1 569 . 1 . 1 140 140 ILE CB C 13 34.058 0.029 . 1 . . . . . 140 ILE CB . 51038 1 570 . 1 . 1 140 140 ILE N N 15 118.188 0.201 . 1 . . . . . 140 ILE N . 51038 1 571 . 1 . 1 141 141 LYS H H 1 8.136 0.000 . 1 . . . . . 141 LYS H . 51038 1 572 . 1 . 1 141 141 LYS C C 13 178.122 0.000 . 1 . . . . . 141 LYS C . 51038 1 573 . 1 . 1 141 141 LYS CA C 13 60.540 0.000 . 1 . . . . . 141 LYS CA . 51038 1 574 . 1 . 1 141 141 LYS CB C 13 32.447 0.000 . 1 . . . . . 141 LYS CB . 51038 1 575 . 1 . 1 141 141 LYS N N 15 120.623 0.215 . 1 . . . . . 141 LYS N . 51038 1 576 . 1 . 1 142 142 GLN H H 1 7.669 0.009 . 1 . . . . . 142 GLN H . 51038 1 577 . 1 . 1 142 142 GLN C C 13 178.912 0.000 . 1 . . . . . 142 GLN C . 51038 1 578 . 1 . 1 142 142 GLN CA C 13 58.910 0.000 . 1 . . . . . 142 GLN CA . 51038 1 579 . 1 . 1 142 142 GLN CB C 13 27.599 0.000 . 1 . . . . . 142 GLN CB . 51038 1 580 . 1 . 1 142 142 GLN N N 15 116.282 0.175 . 1 . . . . . 142 GLN N . 51038 1 581 . 1 . 1 143 143 GLN H H 1 7.795 0.019 . 1 . . . . . 143 GLN H . 51038 1 582 . 1 . 1 143 143 GLN C C 13 178.410 0.000 . 1 . . . . . 143 GLN C . 51038 1 583 . 1 . 1 143 143 GLN CA C 13 58.126 0.000 . 1 . . . . . 143 GLN CA . 51038 1 584 . 1 . 1 143 143 GLN CB C 13 28.372 0.000 . 1 . . . . . 143 GLN CB . 51038 1 585 . 1 . 1 143 143 GLN N N 15 117.859 0.216 . 1 . . . . . 143 GLN N . 51038 1 586 . 1 . 1 144 144 ALA H H 1 8.347 0.018 . 1 . . . . . 144 ALA H . 51038 1 587 . 1 . 1 144 144 ALA C C 13 180.843 0.000 . 1 . . . . . 144 ALA C . 51038 1 588 . 1 . 1 144 144 ALA CA C 13 54.920 0.080 . 1 . . . . . 144 ALA CA . 51038 1 589 . 1 . 1 144 144 ALA CB C 13 17.945 0.019 . 1 . . . . . 144 ALA CB . 51038 1 590 . 1 . 1 144 144 ALA N N 15 122.168 0.200 . 1 . . . . . 144 ALA N . 51038 1 591 . 1 . 1 145 145 LEU H H 1 8.184 0.016 . 1 . . . . . 145 LEU H . 51038 1 592 . 1 . 1 145 145 LEU C C 13 179.820 0.000 . 1 . . . . . 145 LEU C . 51038 1 593 . 1 . 1 145 145 LEU CA C 13 57.742 0.000 . 1 . . . . . 145 LEU CA . 51038 1 594 . 1 . 1 145 145 LEU CB C 13 41.503 0.066 . 1 . . . . . 145 LEU CB . 51038 1 595 . 1 . 1 145 145 LEU N N 15 119.230 0.248 . 1 . . . . . 145 LEU N . 51038 1 596 . 1 . 1 146 146 GLU H H 1 7.917 0.014 . 1 . . . . . 146 GLU H . 51038 1 597 . 1 . 1 146 146 GLU CA C 13 58.720 0.000 . 1 . . . . . 146 GLU CA . 51038 1 598 . 1 . 1 146 146 GLU CB C 13 29.134 0.000 . 1 . . . . . 146 GLU CB . 51038 1 599 . 1 . 1 146 146 GLU N N 15 120.096 0.000 . 1 . . . . . 146 GLU N . 51038 1 600 . 1 . 1 147 147 LEU H H 1 7.673 0.000 . 1 . . . . . 147 LEU H . 51038 1 601 . 1 . 1 147 147 LEU CA C 13 56.337 0.000 . 1 . . . . . 147 LEU CA . 51038 1 602 . 1 . 1 147 147 LEU CB C 13 41.947 0.000 . 1 . . . . . 147 LEU CB . 51038 1 603 . 1 . 1 147 147 LEU N N 15 119.129 0.000 . 1 . . . . . 147 LEU N . 51038 1 604 . 1 . 1 148 148 ARG H H 1 7.521 0.016 . 1 . . . . . 148 ARG H . 51038 1 605 . 1 . 1 148 148 ARG C C 13 177.280 0.000 . 1 . . . . . 148 ARG C . 51038 1 606 . 1 . 1 148 148 ARG CA C 13 57.415 0.000 . 1 . . . . . 148 ARG CA . 51038 1 607 . 1 . 1 148 148 ARG CB C 13 30.298 0.000 . 1 . . . . . 148 ARG CB . 51038 1 608 . 1 . 1 148 148 ARG N N 15 119.030 0.210 . 1 . . . . . 148 ARG N . 51038 1 609 . 1 . 1 149 149 GLY H H 1 8.008 0.000 . 1 . . . . . 149 GLY H . 51038 1 610 . 1 . 1 149 149 GLY C C 13 173.935 0.000 . 1 . . . . . 149 GLY C . 51038 1 611 . 1 . 1 149 149 GLY CA C 13 45.189 0.000 . 1 . . . . . 149 GLY CA . 51038 1 612 . 1 . 1 149 149 GLY N N 15 107.629 0.000 . 1 . . . . . 149 GLY N . 51038 1 613 . 1 . 1 150 150 ASN H H 1 8.165 0.000 . 1 . . . . . 150 ASN H . 51038 1 614 . 1 . 1 150 150 ASN C C 13 174.533 0.000 . 1 . . . . . 150 ASN C . 51038 1 615 . 1 . 1 150 150 ASN CA C 13 53.354 0.000 . 1 . . . . . 150 ASN CA . 51038 1 616 . 1 . 1 150 150 ASN CB C 13 39.068 0.000 . 1 . . . . . 150 ASN CB . 51038 1 617 . 1 . 1 150 150 ASN N N 15 118.982 0.000 . 1 . . . . . 150 ASN N . 51038 1 618 . 1 . 1 151 151 THR H H 1 7.666 0.000 . 1 . . . . . 151 THR H . 51038 1 619 . 1 . 1 151 151 THR C C 13 176.087 0.000 . 1 . . . . . 151 THR C . 51038 1 620 . 1 . 1 151 151 THR CB C 13 70.679 0.000 . 1 . . . . . 151 THR CB . 51038 1 621 . 1 . 1 151 151 THR N N 15 119.076 0.000 . 1 . . . . . 151 THR N . 51038 1 stop_ save_