data_50936 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50936 _Entry.Title ; DksA N88D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-10 _Entry.Accession_date 2021-05-10 _Entry.Last_release_date 2021-05-10 _Entry.Original_release_date 2021-05-10 _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 . _Entry.Generated_software_label . _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 Eric Danhart . M. . . 50936 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50936 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 296 50936 '15N chemical shifts' 96 50936 '1H chemical shifts' 205 50936 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-06-10 . original BMRB . 50936 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50936 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 25799498 _Citation.DOI 10.1371/journal.pone.0120746 _Citation.Full_citation . _Citation.Title ; pH dependence of the stress regulator DksA. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 10 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e0120746 _Citation.Page_last e0120746 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ran Furman R. . . . 50936 1 2 Eric Danhart E. M. . . 50936 1 3 Monali NandyMazumdar M. . . . 50936 1 4 Chunhua Yuan C. . . . 50936 1 5 Mark Foster M. P. . . 50936 1 6 Irina Artsimovitch I. . . . 50936 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50936 _Assembly.ID 1 _Assembly.Name 'DksA N88D' _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 DksA 1 $entity_1 . . yes native no no . . . 50936 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50936 _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 ; GLQMQEGQNRKTSSLSILAI AGVEPYQEKPGEEYMNEAQL AHFRRILEAWRNQLRDEVDR TVTHMQDEAANFPDPVDRAA QEEEFSLELRDRDRERKLIK KIEKTLKKVEDEDFGYCESC GVEIGIRRLEARPTADLCID CKTLAEIREKQMAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 154 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation N88D _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 -2 GLY . 50936 1 2 -1 LEU . 50936 1 3 0 GLN . 50936 1 4 1 MET . 50936 1 5 2 GLN . 50936 1 6 3 GLU . 50936 1 7 4 GLY . 50936 1 8 5 GLN . 50936 1 9 6 ASN . 50936 1 10 7 ARG . 50936 1 11 8 LYS . 50936 1 12 9 THR . 50936 1 13 10 SER . 50936 1 14 11 SER . 50936 1 15 12 LEU . 50936 1 16 13 SER . 50936 1 17 14 ILE . 50936 1 18 15 LEU . 50936 1 19 16 ALA . 50936 1 20 17 ILE . 50936 1 21 18 ALA . 50936 1 22 19 GLY . 50936 1 23 20 VAL . 50936 1 24 21 GLU . 50936 1 25 22 PRO . 50936 1 26 23 TYR . 50936 1 27 24 GLN . 50936 1 28 25 GLU . 50936 1 29 26 LYS . 50936 1 30 27 PRO . 50936 1 31 28 GLY . 50936 1 32 29 GLU . 50936 1 33 30 GLU . 50936 1 34 31 TYR . 50936 1 35 32 MET . 50936 1 36 33 ASN . 50936 1 37 34 GLU . 50936 1 38 35 ALA . 50936 1 39 36 GLN . 50936 1 40 37 LEU . 50936 1 41 38 ALA . 50936 1 42 39 HIS . 50936 1 43 40 PHE . 50936 1 44 41 ARG . 50936 1 45 42 ARG . 50936 1 46 43 ILE . 50936 1 47 44 LEU . 50936 1 48 45 GLU . 50936 1 49 46 ALA . 50936 1 50 47 TRP . 50936 1 51 48 ARG . 50936 1 52 49 ASN . 50936 1 53 50 GLN . 50936 1 54 51 LEU . 50936 1 55 52 ARG . 50936 1 56 53 ASP . 50936 1 57 54 GLU . 50936 1 58 55 VAL . 50936 1 59 56 ASP . 50936 1 60 57 ARG . 50936 1 61 58 THR . 50936 1 62 59 VAL . 50936 1 63 60 THR . 50936 1 64 61 HIS . 50936 1 65 62 MET . 50936 1 66 63 GLN . 50936 1 67 64 ASP . 50936 1 68 65 GLU . 50936 1 69 66 ALA . 50936 1 70 67 ALA . 50936 1 71 68 ASN . 50936 1 72 69 PHE . 50936 1 73 70 PRO . 50936 1 74 71 ASP . 50936 1 75 72 PRO . 50936 1 76 73 VAL . 50936 1 77 74 ASP . 50936 1 78 75 ARG . 50936 1 79 76 ALA . 50936 1 80 77 ALA . 50936 1 81 78 GLN . 50936 1 82 79 GLU . 50936 1 83 80 GLU . 50936 1 84 81 GLU . 50936 1 85 82 PHE . 50936 1 86 83 SER . 50936 1 87 84 LEU . 50936 1 88 85 GLU . 50936 1 89 86 LEU . 50936 1 90 87 ARG . 50936 1 91 88 ASP . 50936 1 92 89 ARG . 50936 1 93 90 ASP . 50936 1 94 91 ARG . 50936 1 95 92 GLU . 50936 1 96 93 ARG . 50936 1 97 94 LYS . 50936 1 98 95 LEU . 50936 1 99 96 ILE . 50936 1 100 97 LYS . 50936 1 101 98 LYS . 50936 1 102 99 ILE . 50936 1 103 100 GLU . 50936 1 104 101 LYS . 50936 1 105 102 THR . 50936 1 106 103 LEU . 50936 1 107 104 LYS . 50936 1 108 105 LYS . 50936 1 109 106 VAL . 50936 1 110 107 GLU . 50936 1 111 108 ASP . 50936 1 112 109 GLU . 50936 1 113 110 ASP . 50936 1 114 111 PHE . 50936 1 115 112 GLY . 50936 1 116 113 TYR . 50936 1 117 114 CYS . 50936 1 118 115 GLU . 50936 1 119 116 SER . 50936 1 120 117 CYS . 50936 1 121 118 GLY . 50936 1 122 119 VAL . 50936 1 123 120 GLU . 50936 1 124 121 ILE . 50936 1 125 122 GLY . 50936 1 126 123 ILE . 50936 1 127 124 ARG . 50936 1 128 125 ARG . 50936 1 129 126 LEU . 50936 1 130 127 GLU . 50936 1 131 128 ALA . 50936 1 132 129 ARG . 50936 1 133 130 PRO . 50936 1 134 131 THR . 50936 1 135 132 ALA . 50936 1 136 133 ASP . 50936 1 137 134 LEU . 50936 1 138 135 CYS . 50936 1 139 136 ILE . 50936 1 140 137 ASP . 50936 1 141 138 CYS . 50936 1 142 139 LYS . 50936 1 143 140 THR . 50936 1 144 141 LEU . 50936 1 145 142 ALA . 50936 1 146 143 GLU . 50936 1 147 144 ILE . 50936 1 148 145 ARG . 50936 1 149 146 GLU . 50936 1 150 147 LYS . 50936 1 151 148 GLN . 50936 1 152 149 MET . 50936 1 153 150 ALA . 50936 1 154 151 GLY . 50936 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50936 1 . LEU 2 2 50936 1 . GLN 3 3 50936 1 . MET 4 4 50936 1 . GLN 5 5 50936 1 . GLU 6 6 50936 1 . GLY 7 7 50936 1 . GLN 8 8 50936 1 . ASN 9 9 50936 1 . ARG 10 10 50936 1 . LYS 11 11 50936 1 . THR 12 12 50936 1 . SER 13 13 50936 1 . SER 14 14 50936 1 . LEU 15 15 50936 1 . SER 16 16 50936 1 . ILE 17 17 50936 1 . LEU 18 18 50936 1 . ALA 19 19 50936 1 . ILE 20 20 50936 1 . ALA 21 21 50936 1 . GLY 22 22 50936 1 . VAL 23 23 50936 1 . GLU 24 24 50936 1 . PRO 25 25 50936 1 . TYR 26 26 50936 1 . GLN 27 27 50936 1 . GLU 28 28 50936 1 . LYS 29 29 50936 1 . PRO 30 30 50936 1 . GLY 31 31 50936 1 . GLU 32 32 50936 1 . GLU 33 33 50936 1 . TYR 34 34 50936 1 . MET 35 35 50936 1 . ASN 36 36 50936 1 . GLU 37 37 50936 1 . ALA 38 38 50936 1 . GLN 39 39 50936 1 . LEU 40 40 50936 1 . ALA 41 41 50936 1 . HIS 42 42 50936 1 . PHE 43 43 50936 1 . ARG 44 44 50936 1 . ARG 45 45 50936 1 . ILE 46 46 50936 1 . LEU 47 47 50936 1 . GLU 48 48 50936 1 . ALA 49 49 50936 1 . TRP 50 50 50936 1 . ARG 51 51 50936 1 . ASN 52 52 50936 1 . GLN 53 53 50936 1 . LEU 54 54 50936 1 . ARG 55 55 50936 1 . ASP 56 56 50936 1 . GLU 57 57 50936 1 . VAL 58 58 50936 1 . ASP 59 59 50936 1 . ARG 60 60 50936 1 . THR 61 61 50936 1 . VAL 62 62 50936 1 . THR 63 63 50936 1 . HIS 64 64 50936 1 . MET 65 65 50936 1 . GLN 66 66 50936 1 . ASP 67 67 50936 1 . GLU 68 68 50936 1 . ALA 69 69 50936 1 . ALA 70 70 50936 1 . ASN 71 71 50936 1 . PHE 72 72 50936 1 . PRO 73 73 50936 1 . ASP 74 74 50936 1 . PRO 75 75 50936 1 . VAL 76 76 50936 1 . ASP 77 77 50936 1 . ARG 78 78 50936 1 . ALA 79 79 50936 1 . ALA 80 80 50936 1 . GLN 81 81 50936 1 . GLU 82 82 50936 1 . GLU 83 83 50936 1 . GLU 84 84 50936 1 . PHE 85 85 50936 1 . SER 86 86 50936 1 . LEU 87 87 50936 1 . GLU 88 88 50936 1 . LEU 89 89 50936 1 . ARG 90 90 50936 1 . ASP 91 91 50936 1 . ARG 92 92 50936 1 . ASP 93 93 50936 1 . ARG 94 94 50936 1 . GLU 95 95 50936 1 . ARG 96 96 50936 1 . LYS 97 97 50936 1 . LEU 98 98 50936 1 . ILE 99 99 50936 1 . LYS 100 100 50936 1 . LYS 101 101 50936 1 . ILE 102 102 50936 1 . GLU 103 103 50936 1 . LYS 104 104 50936 1 . THR 105 105 50936 1 . LEU 106 106 50936 1 . LYS 107 107 50936 1 . LYS 108 108 50936 1 . VAL 109 109 50936 1 . GLU 110 110 50936 1 . ASP 111 111 50936 1 . GLU 112 112 50936 1 . ASP 113 113 50936 1 . PHE 114 114 50936 1 . GLY 115 115 50936 1 . TYR 116 116 50936 1 . CYS 117 117 50936 1 . GLU 118 118 50936 1 . SER 119 119 50936 1 . CYS 120 120 50936 1 . GLY 121 121 50936 1 . VAL 122 122 50936 1 . GLU 123 123 50936 1 . ILE 124 124 50936 1 . GLY 125 125 50936 1 . ILE 126 126 50936 1 . ARG 127 127 50936 1 . ARG 128 128 50936 1 . LEU 129 129 50936 1 . GLU 130 130 50936 1 . ALA 131 131 50936 1 . ARG 132 132 50936 1 . PRO 133 133 50936 1 . THR 134 134 50936 1 . ALA 135 135 50936 1 . ASP 136 136 50936 1 . LEU 137 137 50936 1 . CYS 138 138 50936 1 . ILE 139 139 50936 1 . ASP 140 140 50936 1 . CYS 141 141 50936 1 . LYS 142 142 50936 1 . THR 143 143 50936 1 . LEU 144 144 50936 1 . ALA 145 145 50936 1 . GLU 146 146 50936 1 . ILE 147 147 50936 1 . ARG 148 148 50936 1 . GLU 149 149 50936 1 . LYS 150 150 50936 1 . GLN 151 151 50936 1 . MET 152 152 50936 1 . ALA 153 153 50936 1 . GLY 154 154 50936 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 50936 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50936 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 50936 _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 . . . plasmid . . pIA1119 . . . 50936 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50936 _Sample.ID 1 _Sample.Name 'DksA N88D' _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 'DksA N88D' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 50936 1 2 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 50936 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50936 1 4 ZnCl2 'natural abundance' . . . . . . 50 . . uM . . . . 50936 1 5 'sodium phosphate' 'natural abundance' . . . . . . 200 . . mM . . . . 50936 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50936 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 50936 _Sample_condition_list.ID 1 _Sample_condition_list.Name Typical _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 . pH 50936 1 pressure 1 . atm 50936 1 temperature 298 . K 50936 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50936 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50936 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50936 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50936 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50936 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50936 3 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 50936 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker DRX-600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50936 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker DRX-800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 50936 _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 . . . . . . . . . . . . . . . . . 50936 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50936 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50936 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50936 1 5 '15N-(1H) NOE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50936 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 50936 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DksA N88D HNCO' _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 carbon' . . . . ppm 0 internal direct 1 . . . . . 50936 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50936 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 1 . . . . . 50936 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 50936 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'DksA N88D' _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' . . . 50936 1 2 '3D HNCA' . . . 50936 1 3 '3D HNCACB' . . . 50936 1 4 '3D CBCA(CO)NH' . . . 50936 1 5 '15N-(1H) NOE' . . . 50936 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 2 $software_2 . . 50936 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 2 2 LEU HB2 H 1 1.5240 0.0000 . 2 . . . . . -1 LEU HB2 . 50936 1 2 . 1 . 1 2 2 LEU HD11 H 1 0.8160 0.0000 . 2 . . . . . -1 LEU HD11 . 50936 1 3 . 1 . 1 2 2 LEU HD12 H 1 0.8160 0.0000 . 2 . . . . . -1 LEU HD11 . 50936 1 4 . 1 . 1 2 2 LEU HD13 H 1 0.8160 0.0000 . 2 . . . . . -1 LEU HD11 . 50936 1 5 . 1 . 1 2 2 LEU C C 13 177.3150 0.0000 . 1 . . . . . -1 LEU C . 50936 1 6 . 1 . 1 2 2 LEU CA C 13 55.4480 0.0000 . 1 . . . . . -1 LEU CA . 50936 1 7 . 1 . 1 2 2 LEU CB C 13 42.6330 0.0000 . 1 . . . . . -1 LEU CB . 50936 1 8 . 1 . 1 3 3 GLN H H 1 8.5030 0.0000 . 1 . . . . . 0 GLN H . 50936 1 9 . 1 . 1 3 3 GLN HB2 H 1 1.9810 0.0000 . 2 . . . . . 0 GLN HB2 . 50936 1 10 . 1 . 1 3 3 GLN HG2 H 1 2.2690 0.0000 . 2 . . . . . 0 GLN HG2 . 50936 1 11 . 1 . 1 3 3 GLN C C 13 175.9470 0.0000 . 1 . . . . . 0 GLN C . 50936 1 12 . 1 . 1 3 3 GLN CA C 13 56.0620 0.0000 . 1 . . . . . 0 GLN CA . 50936 1 13 . 1 . 1 3 3 GLN CB C 13 29.2920 0.0000 . 1 . . . . . 0 GLN CB . 50936 1 14 . 1 . 1 3 3 GLN N N 15 121.6830 0.0000 . 1 . . . . . 0 GLN N . 50936 1 15 . 1 . 1 4 4 MET H H 1 8.4010 0.0000 . 1 . . . . . 1 MET H . 50936 1 16 . 1 . 1 4 4 MET HG2 H 1 2.4650 0.0000 . 2 . . . . . 1 MET HG2 . 50936 1 17 . 1 . 1 4 4 MET C C 13 176.1510 0.0000 . 1 . . . . . 1 MET C . 50936 1 18 . 1 . 1 4 4 MET CA C 13 55.7950 0.0000 . 1 . . . . . 1 MET CA . 50936 1 19 . 1 . 1 4 4 MET CB C 13 32.8910 0.0000 . 1 . . . . . 1 MET CB . 50936 1 20 . 1 . 1 4 4 MET N N 15 122.0470 0.0000 . 1 . . . . . 1 MET N . 50936 1 21 . 1 . 1 5 5 GLN H H 1 8.3800 0.0000 . 1 . . . . . 2 GLN H . 50936 1 22 . 1 . 1 5 5 GLN HG2 H 1 2.2790 0.0000 . 2 . . . . . 2 GLN HG2 . 50936 1 23 . 1 . 1 5 5 GLN C C 13 175.9460 0.0000 . 1 . . . . . 2 GLN C . 50936 1 24 . 1 . 1 5 5 GLN CA C 13 55.9180 0.0000 . 1 . . . . . 2 GLN CA . 50936 1 25 . 1 . 1 5 5 GLN CB C 13 29.5560 0.0000 . 1 . . . . . 2 GLN CB . 50936 1 26 . 1 . 1 5 5 GLN N N 15 121.5260 0.0000 . 1 . . . . . 2 GLN N . 50936 1 27 . 1 . 1 6 6 GLU H H 1 8.4590 0.0000 . 1 . . . . . 3 GLU H . 50936 1 28 . 1 . 1 6 6 GLU C C 13 177.1320 0.0000 . 1 . . . . . 3 GLU C . 50936 1 29 . 1 . 1 6 6 GLU CA C 13 56.9400 0.0000 . 1 . . . . . 3 GLU CA . 50936 1 30 . 1 . 1 6 6 GLU CB C 13 30.1700 0.0000 . 1 . . . . . 3 GLU CB . 50936 1 31 . 1 . 1 6 6 GLU N N 15 122.5360 0.0000 . 1 . . . . . 3 GLU N . 50936 1 32 . 1 . 1 7 7 GLY H H 1 8.4550 0.0000 . 1 . . . . . 4 GLY H . 50936 1 33 . 1 . 1 7 7 GLY C C 13 174.4220 0.0000 . 1 . . . . . 4 GLY C . 50936 1 34 . 1 . 1 7 7 GLY CA C 13 45.5300 0.0000 . 1 . . . . . 4 GLY CA . 50936 1 35 . 1 . 1 7 7 GLY N N 15 110.0850 0.0000 . 1 . . . . . 4 GLY N . 50936 1 36 . 1 . 1 8 8 GLN H H 1 8.1640 0.0000 . 1 . . . . . 5 GLN H . 50936 1 37 . 1 . 1 8 8 GLN C C 13 175.8700 0.0000 . 1 . . . . . 5 GLN C . 50936 1 38 . 1 . 1 8 8 GLN CA C 13 56.1500 0.0000 . 1 . . . . . 5 GLN CA . 50936 1 39 . 1 . 1 8 8 GLN CB C 13 29.2920 0.0000 . 1 . . . . . 5 GLN CB . 50936 1 40 . 1 . 1 8 8 GLN N N 15 119.5690 0.0000 . 1 . . . . . 5 GLN N . 50936 1 41 . 1 . 1 9 9 ASN H H 1 8.4180 0.0000 . 1 . . . . . 6 ASN H . 50936 1 42 . 1 . 1 9 9 ASN HB2 H 1 2.7350 0.0000 . 2 . . . . . 6 ASN HB2 . 50936 1 43 . 1 . 1 9 9 ASN C C 13 175.1170 0.0000 . 1 . . . . . 6 ASN C . 50936 1 44 . 1 . 1 9 9 ASN CA C 13 53.3720 0.0000 . 1 . . . . . 6 ASN CA . 50936 1 45 . 1 . 1 9 9 ASN CB C 13 38.7110 0.0000 . 1 . . . . . 6 ASN CB . 50936 1 46 . 1 . 1 9 9 ASN N N 15 119.3260 0.0000 . 1 . . . . . 6 ASN N . 50936 1 47 . 1 . 1 10 10 ARG H H 1 8.1820 0.0000 . 1 . . . . . 7 ARG H . 50936 1 48 . 1 . 1 10 10 ARG C C 13 176.3340 0.0000 . 1 . . . . . 7 ARG C . 50936 1 49 . 1 . 1 10 10 ARG CA C 13 56.3250 0.0000 . 1 . . . . . 7 ARG CA . 50936 1 50 . 1 . 1 10 10 ARG CB C 13 30.6970 0.0000 . 1 . . . . . 7 ARG CB . 50936 1 51 . 1 . 1 10 10 ARG N N 15 121.3290 0.0000 . 1 . . . . . 7 ARG N . 50936 1 52 . 1 . 1 11 11 LYS H H 1 8.3480 0.0000 . 1 . . . . . 8 LYS H . 50936 1 53 . 1 . 1 11 11 LYS C C 13 177.0190 0.0000 . 1 . . . . . 8 LYS C . 50936 1 54 . 1 . 1 11 11 LYS CA C 13 56.5350 0.0000 . 1 . . . . . 8 LYS CA . 50936 1 55 . 1 . 1 11 11 LYS CB C 13 32.9410 0.0000 . 1 . . . . . 8 LYS CB . 50936 1 56 . 1 . 1 11 11 LYS N N 15 122.5600 0.0000 . 1 . . . . . 8 LYS N . 50936 1 57 . 1 . 1 12 12 THR H H 1 8.1350 0.0000 . 1 . . . . . 9 THR H . 50936 1 58 . 1 . 1 12 12 THR HG21 H 1 1.1330 0.0000 . 1 . . . . . 9 THR HG21 . 50936 1 59 . 1 . 1 12 12 THR HG22 H 1 1.1330 0.0000 . 1 . . . . . 9 THR HG21 . 50936 1 60 . 1 . 1 12 12 THR HG23 H 1 1.1330 0.0000 . 1 . . . . . 9 THR HG21 . 50936 1 61 . 1 . 1 12 12 THR C C 13 174.6760 0.0000 . 1 . . . . . 9 THR C . 50936 1 62 . 1 . 1 12 12 THR CA C 13 62.1190 0.0000 . 1 . . . . . 9 THR CA . 50936 1 63 . 1 . 1 12 12 THR CB C 13 69.8420 0.0000 . 1 . . . . . 9 THR CB . 50936 1 64 . 1 . 1 12 12 THR N N 15 115.1060 0.0000 . 1 . . . . . 9 THR N . 50936 1 65 . 1 . 1 13 13 SER H H 1 8.2600 0.0000 . 1 . . . . . 10 SER H . 50936 1 66 . 1 . 1 13 13 SER C C 13 174.6780 0.0000 . 1 . . . . . 10 SER C . 50936 1 67 . 1 . 1 13 13 SER CA C 13 58.5200 0.0000 . 1 . . . . . 10 SER CA . 50936 1 68 . 1 . 1 13 13 SER CB C 13 63.8750 0.0000 . 1 . . . . . 10 SER CB . 50936 1 69 . 1 . 1 13 13 SER N N 15 117.8890 0.0000 . 1 . . . . . 10 SER N . 50936 1 70 . 1 . 1 14 14 SER H H 1 8.2470 0.0000 . 1 . . . . . 11 SER H . 50936 1 71 . 1 . 1 14 14 SER C C 13 174.2160 0.0000 . 1 . . . . . 11 SER C . 50936 1 72 . 1 . 1 14 14 SER CA C 13 58.6950 0.0000 . 1 . . . . . 11 SER CA . 50936 1 73 . 1 . 1 14 14 SER CB C 13 64.0000 0.0000 . 1 . . . . . 11 SER CB . 50936 1 74 . 1 . 1 14 14 SER N N 15 117.7510 0.0000 . 1 . . . . . 11 SER N . 50936 1 75 . 1 . 1 15 15 LEU H H 1 8.0210 0.0000 . 1 . . . . . 12 LEU H . 50936 1 76 . 1 . 1 15 15 LEU HB2 H 1 1.5340 0.0000 . 2 . . . . . 12 LEU HB2 . 50936 1 77 . 1 . 1 15 15 LEU HD11 H 1 0.7610 0.0000 . 2 . . . . . 12 LEU HD11 . 50936 1 78 . 1 . 1 15 15 LEU HD12 H 1 0.7610 0.0000 . 2 . . . . . 12 LEU HD11 . 50936 1 79 . 1 . 1 15 15 LEU HD13 H 1 0.7610 0.0000 . 2 . . . . . 12 LEU HD11 . 50936 1 80 . 1 . 1 15 15 LEU C C 13 177.0030 0.0000 . 1 . . . . . 12 LEU C . 50936 1 81 . 1 . 1 15 15 LEU CA C 13 54.8330 0.0000 . 1 . . . . . 12 LEU CA . 50936 1 82 . 1 . 1 15 15 LEU CB C 13 42.8970 0.0000 . 1 . . . . . 12 LEU CB . 50936 1 83 . 1 . 1 15 15 LEU N N 15 123.7800 0.0000 . 1 . . . . . 12 LEU N . 50936 1 84 . 1 . 1 16 16 SER H H 1 8.0770 0.0000 . 1 . . . . . 13 SER H . 50936 1 85 . 1 . 1 16 16 SER CA C 13 57.7300 0.0000 . 1 . . . . . 13 SER CA . 50936 1 86 . 1 . 1 16 16 SER CB C 13 63.9610 0.0000 . 1 . . . . . 13 SER CB . 50936 1 87 . 1 . 1 16 16 SER N N 15 117.1780 0.0000 . 1 . . . . . 13 SER N . 50936 1 88 . 1 . 1 17 17 ILE C C 13 178.2120 0.0000 . 1 . . . . . 14 ILE C . 50936 1 89 . 1 . 1 18 18 LEU H H 1 7.9590 0.0000 . 1 . . . . . 15 LEU H . 50936 1 90 . 1 . 1 18 18 LEU C C 13 178.6620 0.0000 . 1 . . . . . 15 LEU C . 50936 1 91 . 1 . 1 18 18 LEU CA C 13 59.0750 0.0000 . 1 . . . . . 15 LEU CA . 50936 1 92 . 1 . 1 18 18 LEU CB C 13 39.9630 0.0000 . 1 . . . . . 15 LEU CB . 50936 1 93 . 1 . 1 18 18 LEU N N 15 119.6440 0.0000 . 1 . . . . . 15 LEU N . 50936 1 94 . 1 . 1 19 19 ALA H H 1 7.4510 0.0000 . 1 . . . . . 16 ALA H . 50936 1 95 . 1 . 1 19 19 ALA HB1 H 1 1.3940 0.0000 . 1 . . . . . 16 ALA HB1 . 50936 1 96 . 1 . 1 19 19 ALA HB2 H 1 1.3940 0.0000 . 1 . . . . . 16 ALA HB1 . 50936 1 97 . 1 . 1 19 19 ALA HB3 H 1 1.3940 0.0000 . 1 . . . . . 16 ALA HB1 . 50936 1 98 . 1 . 1 19 19 ALA C C 13 181.4010 0.0000 . 1 . . . . . 16 ALA C . 50936 1 99 . 1 . 1 19 19 ALA CA C 13 54.4820 0.0000 . 1 . . . . . 16 ALA CA . 50936 1 100 . 1 . 1 19 19 ALA CB C 13 18.3210 0.0000 . 1 . . . . . 16 ALA CB . 50936 1 101 . 1 . 1 19 19 ALA N N 15 119.9360 0.0000 . 1 . . . . . 16 ALA N . 50936 1 102 . 1 . 1 20 20 ILE H H 1 7.7780 0.0000 . 1 . . . . . 17 ILE H . 50936 1 103 . 1 . 1 20 20 ILE C C 13 177.6390 0.0000 . 1 . . . . . 17 ILE C . 50936 1 104 . 1 . 1 20 20 ILE CA C 13 64.6180 0.0000 . 1 . . . . . 17 ILE CA . 50936 1 105 . 1 . 1 20 20 ILE N N 15 120.1900 0.0000 . 1 . . . . . 17 ILE N . 50936 1 106 . 1 . 1 21 21 ALA H H 1 7.8430 0.0000 . 1 . . . . . 18 ALA H . 50936 1 107 . 1 . 1 21 21 ALA HB1 H 1 1.3290 0.0000 . 1 . . . . . 18 ALA HB1 . 50936 1 108 . 1 . 1 21 21 ALA HB2 H 1 1.3290 0.0000 . 1 . . . . . 18 ALA HB1 . 50936 1 109 . 1 . 1 21 21 ALA HB3 H 1 1.3290 0.0000 . 1 . . . . . 18 ALA HB1 . 50936 1 110 . 1 . 1 21 21 ALA C C 13 176.9790 0.0000 . 1 . . . . . 18 ALA C . 50936 1 111 . 1 . 1 21 21 ALA CA C 13 52.6350 0.0000 . 1 . . . . . 18 ALA CA . 50936 1 112 . 1 . 1 21 21 ALA CB C 13 20.3400 0.0000 . 1 . . . . . 18 ALA CB . 50936 1 113 . 1 . 1 21 21 ALA N N 15 119.4160 0.0000 . 1 . . . . . 18 ALA N . 50936 1 114 . 1 . 1 22 22 GLY H H 1 7.8890 0.0000 . 1 . . . . . 19 GLY H . 50936 1 115 . 1 . 1 22 22 GLY C C 13 174.6990 0.0000 . 1 . . . . . 19 GLY C . 50936 1 116 . 1 . 1 22 22 GLY CA C 13 46.3200 0.0000 . 1 . . . . . 19 GLY CA . 50936 1 117 . 1 . 1 22 22 GLY N N 15 107.5770 0.0000 . 1 . . . . . 19 GLY N . 50936 1 118 . 1 . 1 23 23 VAL H H 1 7.3700 0.0000 . 1 . . . . . 20 VAL H . 50936 1 119 . 1 . 1 23 23 VAL HB H 1 1.8500 0.0000 . 1 . . . . . 20 VAL HB . 50936 1 120 . 1 . 1 23 23 VAL HG11 H 1 0.7050 0.0000 . 2 . . . . . 20 VAL HG11 . 50936 1 121 . 1 . 1 23 23 VAL HG12 H 1 0.7050 0.0000 . 2 . . . . . 20 VAL HG11 . 50936 1 122 . 1 . 1 23 23 VAL HG13 H 1 0.7050 0.0000 . 2 . . . . . 20 VAL HG11 . 50936 1 123 . 1 . 1 23 23 VAL HG21 H 1 0.5280 0.0000 . 2 . . . . . 20 VAL HG21 . 50936 1 124 . 1 . 1 23 23 VAL HG22 H 1 0.5280 0.0000 . 2 . . . . . 20 VAL HG21 . 50936 1 125 . 1 . 1 23 23 VAL HG23 H 1 0.5280 0.0000 . 2 . . . . . 20 VAL HG21 . 50936 1 126 . 1 . 1 23 23 VAL C C 13 174.3000 0.0000 . 1 . . . . . 20 VAL C . 50936 1 127 . 1 . 1 23 23 VAL CA C 13 59.7480 0.0000 . 1 . . . . . 20 VAL CA . 50936 1 128 . 1 . 1 23 23 VAL CB C 13 34.8220 0.0000 . 1 . . . . . 20 VAL CB . 50936 1 129 . 1 . 1 23 23 VAL N N 15 115.0850 0.0000 . 1 . . . . . 20 VAL N . 50936 1 130 . 1 . 1 24 24 GLU H H 1 8.0900 0.0000 . 1 . . . . . 21 GLU H . 50936 1 131 . 1 . 1 24 24 GLU CA C 13 54.4820 0.0000 . 1 . . . . . 21 GLU CA . 50936 1 132 . 1 . 1 24 24 GLU CB C 13 29.4680 0.0000 . 1 . . . . . 21 GLU CB . 50936 1 133 . 1 . 1 24 24 GLU N N 15 122.8510 0.0000 . 1 . . . . . 21 GLU N . 50936 1 134 . 1 . 1 25 25 PRO HD2 H 1 3.6380 0.0000 . 2 . . . . . 22 PRO HD2 . 50936 1 135 . 1 . 1 25 25 PRO C C 13 176.9750 0.0000 . 1 . . . . . 22 PRO C . 50936 1 136 . 1 . 1 25 25 PRO CA C 13 62.8190 0.0000 . 1 . . . . . 22 PRO CA . 50936 1 137 . 1 . 1 25 25 PRO CB C 13 31.7510 0.0000 . 1 . . . . . 22 PRO CB . 50936 1 138 . 1 . 1 26 26 TYR H H 1 10.4790 0.0000 . 1 . . . . . 23 TYR H . 50936 1 139 . 1 . 1 26 26 TYR HB2 H 1 3.3870 0.0000 . 2 . . . . . 23 TYR HB2 . 50936 1 140 . 1 . 1 26 26 TYR HD1 H 1 6.1380 0.0000 . 3 . . . . . 23 TYR HD1 . 50936 1 141 . 1 . 1 26 26 TYR HE1 H 1 6.5740 0.0000 . 3 . . . . . 23 TYR HE1 . 50936 1 142 . 1 . 1 26 26 TYR C C 13 176.1100 0.0000 . 1 . . . . . 23 TYR C . 50936 1 143 . 1 . 1 26 26 TYR CA C 13 60.1640 0.0000 . 1 . . . . . 23 TYR CA . 50936 1 144 . 1 . 1 26 26 TYR CB C 13 38.5080 0.0000 . 1 . . . . . 23 TYR CB . 50936 1 145 . 1 . 1 26 26 TYR N N 15 128.8980 0.0000 . 1 . . . . . 23 TYR N . 50936 1 146 . 1 . 1 27 27 GLN H H 1 7.7290 0.0000 . 1 . . . . . 24 GLN H . 50936 1 147 . 1 . 1 27 27 GLN HB2 H 1 1.5800 0.0000 . 2 . . . . . 24 GLN HB2 . 50936 1 148 . 1 . 1 27 27 GLN HG2 H 1 2.0830 0.0000 . 2 . . . . . 24 GLN HG2 . 50936 1 149 . 1 . 1 27 27 GLN C C 13 173.5220 0.0000 . 1 . . . . . 24 GLN C . 50936 1 150 . 1 . 1 27 27 GLN CA C 13 53.8680 0.0000 . 1 . . . . . 24 GLN CA . 50936 1 151 . 1 . 1 27 27 GLN CB C 13 28.4150 0.0000 . 1 . . . . . 24 GLN CB . 50936 1 152 . 1 . 1 27 27 GLN N N 15 128.3330 0.0000 . 1 . . . . . 24 GLN N . 50936 1 153 . 1 . 1 28 28 GLU H H 1 8.8660 0.0000 . 1 . . . . . 25 GLU H . 50936 1 154 . 1 . 1 28 28 GLU C C 13 176.6940 0.0000 . 1 . . . . . 25 GLU C . 50936 1 155 . 1 . 1 28 28 GLU CA C 13 56.5010 0.0000 . 1 . . . . . 25 GLU CA . 50936 1 156 . 1 . 1 28 28 GLU CB C 13 30.8720 0.0000 . 1 . . . . . 25 GLU CB . 50936 1 157 . 1 . 1 28 28 GLU N N 15 126.7020 0.0000 . 1 . . . . . 25 GLU N . 50936 1 158 . 1 . 1 29 29 LYS H H 1 9.0850 0.0000 . 1 . . . . . 26 LYS H . 50936 1 159 . 1 . 1 29 29 LYS CA C 13 53.8680 0.0000 . 1 . . . . . 26 LYS CA . 50936 1 160 . 1 . 1 29 29 LYS CB C 13 32.2760 0.0000 . 1 . . . . . 26 LYS CB . 50936 1 161 . 1 . 1 29 29 LYS N N 15 125.8430 0.0000 . 1 . . . . . 26 LYS N . 50936 1 162 . 1 . 1 30 30 PRO HD2 H 1 3.7970 0.0000 . 2 . . . . . 27 PRO HD2 . 50936 1 163 . 1 . 1 30 30 PRO C C 13 178.4040 0.0000 . 1 . . . . . 27 PRO C . 50936 1 164 . 1 . 1 30 30 PRO CA C 13 64.0490 0.0000 . 1 . . . . . 27 PRO CA . 50936 1 165 . 1 . 1 30 30 PRO CB C 13 31.3110 0.0000 . 1 . . . . . 27 PRO CB . 50936 1 166 . 1 . 1 31 31 GLY H H 1 8.8330 0.0000 . 1 . . . . . 28 GLY H . 50936 1 167 . 1 . 1 31 31 GLY C C 13 174.5200 0.0000 . 1 . . . . . 28 GLY C . 50936 1 168 . 1 . 1 31 31 GLY CA C 13 45.5300 0.0000 . 1 . . . . . 28 GLY CA . 50936 1 169 . 1 . 1 31 31 GLY N N 15 113.2850 0.0000 . 1 . . . . . 28 GLY N . 50936 1 170 . 1 . 1 32 32 GLU H H 1 7.6980 0.0000 . 1 . . . . . 29 GLU H . 50936 1 171 . 1 . 1 32 32 GLU C C 13 176.8130 0.0000 . 1 . . . . . 29 GLU C . 50936 1 172 . 1 . 1 32 32 GLU CA C 13 57.4660 0.0000 . 1 . . . . . 29 GLU CA . 50936 1 173 . 1 . 1 32 32 GLU CB C 13 30.6090 0.0000 . 1 . . . . . 29 GLU CB . 50936 1 174 . 1 . 1 32 32 GLU N N 15 121.6960 0.0000 . 1 . . . . . 29 GLU N . 50936 1 175 . 1 . 1 33 33 GLU H H 1 8.9270 0.0000 . 1 . . . . . 30 GLU H . 50936 1 176 . 1 . 1 33 33 GLU HB2 H 1 1.9990 0.0000 . 2 . . . . . 30 GLU HB2 . 50936 1 177 . 1 . 1 33 33 GLU HG2 H 1 2.3250 0.0000 . 2 . . . . . 30 GLU HG2 . 50936 1 178 . 1 . 1 33 33 GLU C C 13 175.6570 0.0000 . 1 . . . . . 30 GLU C . 50936 1 179 . 1 . 1 33 33 GLU CA C 13 56.4160 0.0000 . 1 . . . . . 30 GLU CA . 50936 1 180 . 1 . 1 33 33 GLU CB C 13 30.6090 0.0000 . 1 . . . . . 30 GLU CB . 50936 1 181 . 1 . 1 33 33 GLU N N 15 127.2490 0.0000 . 1 . . . . . 30 GLU N . 50936 1 182 . 1 . 1 34 34 TYR H H 1 8.5830 0.0000 . 1 . . . . . 31 TYR H . 50936 1 183 . 1 . 1 34 34 TYR HB2 H 1 2.7280 0.0000 . 2 . . . . . 31 TYR HB2 . 50936 1 184 . 1 . 1 34 34 TYR C C 13 176.4880 0.0000 . 1 . . . . . 31 TYR C . 50936 1 185 . 1 . 1 34 34 TYR CA C 13 59.6610 0.0000 . 1 . . . . . 31 TYR CA . 50936 1 186 . 1 . 1 34 34 TYR CB C 13 39.0350 0.0000 . 1 . . . . . 31 TYR CB . 50936 1 187 . 1 . 1 34 34 TYR N N 15 125.7620 0.0000 . 1 . . . . . 31 TYR N . 50936 1 188 . 1 . 1 35 35 MET H H 1 8.6720 0.0000 . 1 . . . . . 32 MET H . 50936 1 189 . 1 . 1 35 35 MET C C 13 175.4840 0.0000 . 1 . . . . . 32 MET C . 50936 1 190 . 1 . 1 35 35 MET CA C 13 54.4460 0.0000 . 1 . . . . . 32 MET CA . 50936 1 191 . 1 . 1 35 35 MET CB C 13 28.0880 0.0000 . 1 . . . . . 32 MET CB . 50936 1 192 . 1 . 1 35 35 MET N N 15 122.7280 0.0000 . 1 . . . . . 32 MET N . 50936 1 193 . 1 . 1 36 36 ASN H H 1 6.5030 0.0000 . 1 . . . . . 33 ASN H . 50936 1 194 . 1 . 1 36 36 ASN HB2 H 1 2.7820 0.0000 . 2 . . . . . 33 ASN HB2 . 50936 1 195 . 1 . 1 36 36 ASN C C 13 174.5190 0.0000 . 1 . . . . . 33 ASN C . 50936 1 196 . 1 . 1 36 36 ASN CA C 13 52.9020 0.0000 . 1 . . . . . 33 ASN CA . 50936 1 197 . 1 . 1 36 36 ASN CB C 13 39.1230 0.0000 . 1 . . . . . 33 ASN CB . 50936 1 198 . 1 . 1 36 36 ASN N N 15 111.3310 0.0000 . 1 . . . . . 33 ASN N . 50936 1 199 . 1 . 1 37 37 GLU H H 1 8.8000 0.0000 . 1 . . . . . 34 GLU H . 50936 1 200 . 1 . 1 37 37 GLU HB2 H 1 2.0420 0.0000 . 2 . . . . . 34 GLU HB2 . 50936 1 201 . 1 . 1 37 37 GLU HG2 H 1 2.3040 0.0000 . 2 . . . . . 34 GLU HG2 . 50936 1 202 . 1 . 1 37 37 GLU C C 13 178.2530 0.0000 . 1 . . . . . 34 GLU C . 50936 1 203 . 1 . 1 37 37 GLU CA C 13 60.6450 0.0000 . 1 . . . . . 34 GLU CA . 50936 1 204 . 1 . 1 37 37 GLU CB C 13 29.6450 0.0000 . 1 . . . . . 34 GLU CB . 50936 1 205 . 1 . 1 37 37 GLU N N 15 117.9710 0.0000 . 1 . . . . . 34 GLU N . 50936 1 206 . 1 . 1 38 38 ALA H H 1 8.2920 0.0000 . 1 . . . . . 35 ALA H . 50936 1 207 . 1 . 1 38 38 ALA HB1 H 1 1.5990 0.0000 . 1 . . . . . 35 ALA HB1 . 50936 1 208 . 1 . 1 38 38 ALA HB2 H 1 1.5990 0.0000 . 1 . . . . . 35 ALA HB1 . 50936 1 209 . 1 . 1 38 38 ALA HB3 H 1 1.5990 0.0000 . 1 . . . . . 35 ALA HB1 . 50936 1 210 . 1 . 1 38 38 ALA C C 13 181.5230 0.0000 . 1 . . . . . 35 ALA C . 50936 1 211 . 1 . 1 38 38 ALA CA C 13 55.0970 0.0000 . 1 . . . . . 35 ALA CA . 50936 1 212 . 1 . 1 38 38 ALA CB C 13 18.6720 0.0000 . 1 . . . . . 35 ALA CB . 50936 1 213 . 1 . 1 38 38 ALA N N 15 122.9300 0.0000 . 1 . . . . . 35 ALA N . 50936 1 214 . 1 . 1 39 39 GLN H H 1 7.5820 0.0000 . 1 . . . . . 36 GLN H . 50936 1 215 . 1 . 1 39 39 GLN C C 13 178.5490 0.0000 . 1 . . . . . 36 GLN C . 50936 1 216 . 1 . 1 39 39 GLN CA C 13 59.4850 0.0000 . 1 . . . . . 36 GLN CA . 50936 1 217 . 1 . 1 39 39 GLN N N 15 121.5720 0.0000 . 1 . . . . . 36 GLN N . 50936 1 218 . 1 . 1 40 40 LEU H H 1 8.4440 0.0000 . 1 . . . . . 37 LEU H . 50936 1 219 . 1 . 1 40 40 LEU C C 13 178.8440 0.0000 . 1 . . . . . 37 LEU C . 50936 1 220 . 1 . 1 40 40 LEU CA C 13 58.6910 0.0000 . 1 . . . . . 37 LEU CA . 50936 1 221 . 1 . 1 40 40 LEU N N 15 119.8480 0.0000 . 1 . . . . . 37 LEU N . 50936 1 222 . 1 . 1 41 41 ALA H H 1 7.9470 0.0000 . 1 . . . . . 38 ALA H . 50936 1 223 . 1 . 1 41 41 ALA HB1 H 1 1.4680 0.0000 . 1 . . . . . 38 ALA HB1 . 50936 1 224 . 1 . 1 41 41 ALA HB2 H 1 1.4680 0.0000 . 1 . . . . . 38 ALA HB1 . 50936 1 225 . 1 . 1 41 41 ALA HB3 H 1 1.4680 0.0000 . 1 . . . . . 38 ALA HB1 . 50936 1 226 . 1 . 1 41 41 ALA C C 13 180.2120 0.0000 . 1 . . . . . 38 ALA C . 50936 1 227 . 1 . 1 41 41 ALA CA C 13 55.1340 0.0000 . 1 . . . . . 38 ALA CA . 50936 1 228 . 1 . 1 41 41 ALA CB C 13 18.1460 0.0000 . 1 . . . . . 38 ALA CB . 50936 1 229 . 1 . 1 41 41 ALA N N 15 120.2580 0.0000 . 1 . . . . . 38 ALA N . 50936 1 230 . 1 . 1 42 42 HIS H H 1 7.4680 0.0000 . 1 . . . . . 39 HIS H . 50936 1 231 . 1 . 1 42 42 HIS HB2 H 1 3.3870 0.0000 . 2 . . . . . 39 HIS HB2 . 50936 1 232 . 1 . 1 42 42 HIS C C 13 176.6440 0.0000 . 1 . . . . . 39 HIS C . 50936 1 233 . 1 . 1 42 42 HIS CA C 13 59.4510 0.0000 . 1 . . . . . 39 HIS CA . 50936 1 234 . 1 . 1 42 42 HIS N N 15 120.4630 0.0000 . 1 . . . . . 39 HIS N . 50936 1 235 . 1 . 1 43 43 PHE H H 1 7.9430 0.0000 . 1 . . . . . 40 PHE H . 50936 1 236 . 1 . 1 43 43 PHE HB2 H 1 2.9400 0.0000 . 2 . . . . . 40 PHE HB2 . 50936 1 237 . 1 . 1 43 43 PHE HE1 H 1 6.9460 0.0000 . 3 . . . . . 40 PHE HE1 . 50936 1 238 . 1 . 1 43 43 PHE C C 13 177.7170 0.0000 . 1 . . . . . 40 PHE C . 50936 1 239 . 1 . 1 43 43 PHE CA C 13 64.1690 0.0000 . 1 . . . . . 40 PHE CA . 50936 1 240 . 1 . 1 43 43 PHE N N 15 115.0380 0.0000 . 1 . . . . . 40 PHE N . 50936 1 241 . 1 . 1 44 44 ARG H H 1 8.9190 0.0000 . 1 . . . . . 41 ARG H . 50936 1 242 . 1 . 1 44 44 ARG C C 13 177.3150 0.0000 . 1 . . . . . 41 ARG C . 50936 1 243 . 1 . 1 44 44 ARG CA C 13 60.5380 0.0000 . 1 . . . . . 41 ARG CA . 50936 1 244 . 1 . 1 44 44 ARG CB C 13 30.0100 0.0000 . 1 . . . . . 41 ARG CB . 50936 1 245 . 1 . 1 44 44 ARG N N 15 121.1880 0.0000 . 1 . . . . . 41 ARG N . 50936 1 246 . 1 . 1 45 45 ARG H H 1 7.6640 0.0000 . 1 . . . . . 42 ARG H . 50936 1 247 . 1 . 1 45 45 ARG C C 13 179.6740 0.0000 . 1 . . . . . 42 ARG C . 50936 1 248 . 1 . 1 45 45 ARG CA C 13 59.6610 0.0000 . 1 . . . . . 42 ARG CA . 50936 1 249 . 1 . 1 45 45 ARG CB C 13 29.9940 0.0000 . 1 . . . . . 42 ARG CB . 50936 1 250 . 1 . 1 45 45 ARG N N 15 117.0520 0.0000 . 1 . . . . . 42 ARG N . 50936 1 251 . 1 . 1 46 46 ILE H H 1 7.5510 0.0000 . 1 . . . . . 43 ILE H . 50936 1 252 . 1 . 1 46 46 ILE C C 13 176.1450 0.0000 . 1 . . . . . 43 ILE C . 50936 1 253 . 1 . 1 46 46 ILE CA C 13 65.8920 0.0000 . 1 . . . . . 43 ILE CA . 50936 1 254 . 1 . 1 46 46 ILE CB C 13 31.8910 0.0000 . 1 . . . . . 43 ILE CB . 50936 1 255 . 1 . 1 46 46 ILE N N 15 118.6490 0.0000 . 1 . . . . . 43 ILE N . 50936 1 256 . 1 . 1 47 47 LEU H H 1 7.2990 0.0000 . 1 . . . . . 44 LEU H . 50936 1 257 . 1 . 1 47 47 LEU CA C 13 60.4530 0.0000 . 1 . . . . . 44 LEU CA . 50936 1 258 . 1 . 1 47 47 LEU N N 15 120.7020 0.0000 . 1 . . . . . 44 LEU N . 50936 1 259 . 1 . 1 50 50 TRP HD1 H 1 7.1890 0.0000 . 1 . . . . . 47 TRP HD1 . 50936 1 260 . 1 . 1 50 50 TRP HE1 H 1 10.2840 0.0000 . 1 . . . . . 47 TRP HE1 . 50936 1 261 . 1 . 1 50 50 TRP HZ2 H 1 7.4200 0.0000 . 1 . . . . . 47 TRP HZ2 . 50936 1 262 . 1 . 1 50 50 TRP C C 13 177.4200 0.0000 . 1 . . . . . 47 TRP C . 50936 1 263 . 1 . 1 50 50 TRP CA C 13 58.1040 0.0000 . 1 . . . . . 47 TRP CA . 50936 1 264 . 1 . 1 50 50 TRP CB C 13 29.9830 0.0000 . 1 . . . . . 47 TRP CB . 50936 1 265 . 1 . 1 50 50 TRP NE1 N 15 128.2220 0.0000 . 1 . . . . . 47 TRP NE1 . 50936 1 266 . 1 . 1 51 51 ARG H H 1 8.5130 0.0000 . 1 . . . . . 48 ARG H . 50936 1 267 . 1 . 1 51 51 ARG C C 13 177.9420 0.0000 . 1 . . . . . 48 ARG C . 50936 1 268 . 1 . 1 51 51 ARG CA C 13 60.3630 0.0000 . 1 . . . . . 48 ARG CA . 50936 1 269 . 1 . 1 51 51 ARG CB C 13 29.1040 0.0000 . 1 . . . . . 48 ARG CB . 50936 1 270 . 1 . 1 51 51 ARG N N 15 117.3530 0.0000 . 1 . . . . . 48 ARG N . 50936 1 271 . 1 . 1 52 52 ASN H H 1 8.3230 0.0000 . 1 . . . . . 49 ASN H . 50936 1 272 . 1 . 1 52 52 ASN HB2 H 1 2.8740 0.0000 . 2 . . . . . 49 ASN HB2 . 50936 1 273 . 1 . 1 52 52 ASN HD21 H 1 7.5540 0.0000 . 2 . . . . . 49 ASN HD21 . 50936 1 274 . 1 . 1 52 52 ASN HD22 H 1 7.0190 0.0000 . 2 . . . . . 49 ASN HD22 . 50936 1 275 . 1 . 1 52 52 ASN CA C 13 56.0620 0.0000 . 1 . . . . . 49 ASN CA . 50936 1 276 . 1 . 1 52 52 ASN CB C 13 37.4550 0.0000 . 1 . . . . . 49 ASN CB . 50936 1 277 . 1 . 1 52 52 ASN N N 15 116.7310 0.0000 . 1 . . . . . 49 ASN N . 50936 1 278 . 1 . 1 52 52 ASN ND2 N 15 111.9430 0.0000 . 1 . . . . . 49 ASN ND2 . 50936 1 279 . 1 . 1 58 58 VAL C C 13 177.1720 0.0000 . 1 . . . . . 55 VAL C . 50936 1 280 . 1 . 1 58 58 VAL CA C 13 65.0630 0.0000 . 1 . . . . . 55 VAL CA . 50936 1 281 . 1 . 1 58 58 VAL CB C 13 32.1000 0.0000 . 1 . . . . . 55 VAL CB . 50936 1 282 . 1 . 1 59 59 ASP H H 1 8.1270 0.0000 . 1 . . . . . 56 ASP H . 50936 1 283 . 1 . 1 59 59 ASP C C 13 177.1710 0.0000 . 1 . . . . . 56 ASP C . 50936 1 284 . 1 . 1 59 59 ASP CA C 13 55.6790 0.0000 . 1 . . . . . 56 ASP CA . 50936 1 285 . 1 . 1 59 59 ASP CB C 13 40.9660 0.0000 . 1 . . . . . 56 ASP CB . 50936 1 286 . 1 . 1 59 59 ASP N N 15 120.7060 0.0000 . 1 . . . . . 56 ASP N . 50936 1 287 . 1 . 1 60 60 ARG H H 1 7.8020 0.0000 . 1 . . . . . 57 ARG H . 50936 1 288 . 1 . 1 60 60 ARG C C 13 177.0920 0.0000 . 1 . . . . . 57 ARG C . 50936 1 289 . 1 . 1 60 60 ARG CA C 13 57.3790 0.0000 . 1 . . . . . 57 ARG CA . 50936 1 290 . 1 . 1 60 60 ARG CB C 13 30.4330 0.0000 . 1 . . . . . 57 ARG CB . 50936 1 291 . 1 . 1 60 60 ARG N N 15 120.2290 0.0000 . 1 . . . . . 57 ARG N . 50936 1 292 . 1 . 1 61 61 THR H H 1 8.0670 0.0000 . 1 . . . . . 58 THR H . 50936 1 293 . 1 . 1 61 61 THR HG21 H 1 1.1420 0.0000 . 1 . . . . . 58 THR HG21 . 50936 1 294 . 1 . 1 61 61 THR HG22 H 1 1.1420 0.0000 . 1 . . . . . 58 THR HG21 . 50936 1 295 . 1 . 1 61 61 THR HG23 H 1 1.1420 0.0000 . 1 . . . . . 58 THR HG21 . 50936 1 296 . 1 . 1 61 61 THR C C 13 174.9100 0.0000 . 1 . . . . . 58 THR C . 50936 1 297 . 1 . 1 61 61 THR CA C 13 63.3470 0.0000 . 1 . . . . . 58 THR CA . 50936 1 298 . 1 . 1 61 61 THR CB C 13 69.7540 0.0000 . 1 . . . . . 58 THR CB . 50936 1 299 . 1 . 1 61 61 THR N N 15 115.1390 0.0000 . 1 . . . . . 58 THR N . 50936 1 300 . 1 . 1 62 62 VAL H H 1 8.0150 0.0000 . 1 . . . . . 59 VAL H . 50936 1 301 . 1 . 1 62 62 VAL C C 13 176.4630 0.0000 . 1 . . . . . 59 VAL C . 50936 1 302 . 1 . 1 62 62 VAL CA C 13 63.0840 0.0000 . 1 . . . . . 59 VAL CA . 50936 1 303 . 1 . 1 62 62 VAL CB C 13 32.5400 0.0000 . 1 . . . . . 59 VAL CB . 50936 1 304 . 1 . 1 62 62 VAL N N 15 122.2830 0.0000 . 1 . . . . . 59 VAL N . 50936 1 305 . 1 . 1 63 63 THR H H 1 8.1070 0.0000 . 1 . . . . . 60 THR H . 50936 1 306 . 1 . 1 63 63 THR HG21 H 1 1.0870 0.0000 . 1 . . . . . 60 THR HG21 . 50936 1 307 . 1 . 1 63 63 THR HG22 H 1 1.0870 0.0000 . 1 . . . . . 60 THR HG21 . 50936 1 308 . 1 . 1 63 63 THR HG23 H 1 1.0870 0.0000 . 1 . . . . . 60 THR HG21 . 50936 1 309 . 1 . 1 63 63 THR C C 13 175.0070 0.0000 . 1 . . . . . 60 THR C . 50936 1 310 . 1 . 1 63 63 THR CA C 13 62.8200 0.0000 . 1 . . . . . 60 THR CA . 50936 1 311 . 1 . 1 63 63 THR CB C 13 69.7540 0.0000 . 1 . . . . . 60 THR CB . 50936 1 312 . 1 . 1 63 63 THR N N 15 117.1570 0.0000 . 1 . . . . . 60 THR N . 50936 1 313 . 1 . 1 64 64 HIS H H 1 8.3080 0.0000 . 1 . . . . . 61 HIS H . 50936 1 314 . 1 . 1 64 64 HIS CA C 13 56.2380 0.0000 . 1 . . . . . 61 HIS CA . 50936 1 315 . 1 . 1 64 64 HIS CB C 13 29.8190 0.0000 . 1 . . . . . 61 HIS CB . 50936 1 316 . 1 . 1 64 64 HIS N N 15 121.1380 0.0000 . 1 . . . . . 61 HIS N . 50936 1 317 . 1 . 1 67 67 ASP C C 13 176.6450 0.0000 . 1 . . . . . 64 ASP C . 50936 1 318 . 1 . 1 67 67 ASP CA C 13 54.5680 0.0000 . 1 . . . . . 64 ASP CA . 50936 1 319 . 1 . 1 67 67 ASP CB C 13 41.0970 0.0000 . 1 . . . . . 64 ASP CB . 50936 1 320 . 1 . 1 68 68 GLU H H 1 8.2940 0.0000 . 1 . . . . . 65 GLU H . 50936 1 321 . 1 . 1 68 68 GLU C C 13 176.6830 0.0000 . 1 . . . . . 65 GLU C . 50936 1 322 . 1 . 1 68 68 GLU CA C 13 57.2910 0.0000 . 1 . . . . . 65 GLU CA . 50936 1 323 . 1 . 1 68 68 GLU CB C 13 30.0670 0.0000 . 1 . . . . . 65 GLU CB . 50936 1 324 . 1 . 1 68 68 GLU N N 15 121.4780 0.0000 . 1 . . . . . 65 GLU N . 50936 1 325 . 1 . 1 69 69 ALA H H 1 8.1310 0.0000 . 1 . . . . . 66 ALA H . 50936 1 326 . 1 . 1 69 69 ALA HB1 H 1 1.2820 0.0000 . 1 . . . . . 66 ALA HB1 . 50936 1 327 . 1 . 1 69 69 ALA HB2 H 1 1.2820 0.0000 . 1 . . . . . 66 ALA HB1 . 50936 1 328 . 1 . 1 69 69 ALA HB3 H 1 1.2820 0.0000 . 1 . . . . . 66 ALA HB1 . 50936 1 329 . 1 . 1 69 69 ALA C C 13 177.7270 0.0000 . 1 . . . . . 66 ALA C . 50936 1 330 . 1 . 1 69 69 ALA CA C 13 52.9020 0.0000 . 1 . . . . . 66 ALA CA . 50936 1 331 . 1 . 1 69 69 ALA CB C 13 18.9360 0.0000 . 1 . . . . . 66 ALA CB . 50936 1 332 . 1 . 1 69 69 ALA N N 15 123.5900 0.0000 . 1 . . . . . 66 ALA N . 50936 1 333 . 1 . 1 70 70 ALA H H 1 7.8960 0.0000 . 1 . . . . . 67 ALA H . 50936 1 334 . 1 . 1 70 70 ALA HB1 H 1 1.2260 0.0000 . 1 . . . . . 67 ALA HB1 . 50936 1 335 . 1 . 1 70 70 ALA HB2 H 1 1.2260 0.0000 . 1 . . . . . 67 ALA HB1 . 50936 1 336 . 1 . 1 70 70 ALA HB3 H 1 1.2260 0.0000 . 1 . . . . . 67 ALA HB1 . 50936 1 337 . 1 . 1 70 70 ALA C C 13 177.2720 0.0000 . 1 . . . . . 67 ALA C . 50936 1 338 . 1 . 1 70 70 ALA CA C 13 52.7270 0.0000 . 1 . . . . . 67 ALA CA . 50936 1 339 . 1 . 1 70 70 ALA CB C 13 19.0230 0.0000 . 1 . . . . . 67 ALA CB . 50936 1 340 . 1 . 1 70 70 ALA N N 15 121.6080 0.0000 . 1 . . . . . 67 ALA N . 50936 1 341 . 1 . 1 71 71 ASN H H 1 7.9620 0.0000 . 1 . . . . . 68 ASN H . 50936 1 342 . 1 . 1 71 71 ASN HB2 H 1 2.5210 0.0000 . 2 . . . . . 68 ASN HB2 . 50936 1 343 . 1 . 1 71 71 ASN C C 13 174.3510 0.0000 . 1 . . . . . 68 ASN C . 50936 1 344 . 1 . 1 71 71 ASN CA C 13 52.9000 0.0000 . 1 . . . . . 68 ASN CA . 50936 1 345 . 1 . 1 71 71 ASN CB C 13 39.1230 0.0000 . 1 . . . . . 68 ASN CB . 50936 1 346 . 1 . 1 71 71 ASN N N 15 116.7500 0.0000 . 1 . . . . . 68 ASN N . 50936 1 347 . 1 . 1 72 72 PHE H H 1 7.9770 0.0000 . 1 . . . . . 69 PHE H . 50936 1 348 . 1 . 1 72 72 PHE HB2 H 1 2.8560 0.0000 . 2 . . . . . 69 PHE HB2 . 50936 1 349 . 1 . 1 72 72 PHE HD1 H 1 7.1890 0.0000 . 3 . . . . . 69 PHE HD1 . 50936 1 350 . 1 . 1 72 72 PHE CA C 13 55.6230 0.0000 . 1 . . . . . 69 PHE CA . 50936 1 351 . 1 . 1 72 72 PHE CB C 13 39.2100 0.0000 . 1 . . . . . 69 PHE CB . 50936 1 352 . 1 . 1 72 72 PHE N N 15 120.9910 0.0000 . 1 . . . . . 69 PHE N . 50936 1 353 . 1 . 1 73 73 PRO HD2 H 1 3.4610 0.0000 . 2 . . . . . 70 PRO HD2 . 50936 1 354 . 1 . 1 73 73 PRO C C 13 176.3530 0.0000 . 1 . . . . . 70 PRO C . 50936 1 355 . 1 . 1 73 73 PRO CA C 13 63.3470 0.0000 . 1 . . . . . 70 PRO CA . 50936 1 356 . 1 . 1 73 73 PRO CB C 13 32.0130 0.0000 . 1 . . . . . 70 PRO CB . 50936 1 357 . 1 . 1 74 74 ASP H H 1 8.2410 0.0000 . 1 . . . . . 71 ASP H . 50936 1 358 . 1 . 1 74 74 ASP HB2 H 1 2.4560 0.0000 . 2 . . . . . 71 ASP HB2 . 50936 1 359 . 1 . 1 74 74 ASP CA C 13 52.5510 0.0000 . 1 . . . . . 71 ASP CA . 50936 1 360 . 1 . 1 74 74 ASP CB C 13 41.4050 0.0000 . 1 . . . . . 71 ASP CB . 50936 1 361 . 1 . 1 74 74 ASP N N 15 121.7600 0.0000 . 1 . . . . . 71 ASP N . 50936 1 362 . 1 . 1 75 75 PRO C C 13 177.5480 0.0000 . 1 . . . . . 72 PRO C . 50936 1 363 . 1 . 1 75 75 PRO CA C 13 63.5770 0.0000 . 1 . . . . . 72 PRO CA . 50936 1 364 . 1 . 1 75 75 PRO CB C 13 32.1010 0.0000 . 1 . . . . . 72 PRO CB . 50936 1 365 . 1 . 1 76 76 VAL H H 1 8.1540 0.0000 . 1 . . . . . 73 VAL H . 50936 1 366 . 1 . 1 76 76 VAL HB H 1 2.0090 0.0000 . 1 . . . . . 73 VAL HB . 50936 1 367 . 1 . 1 76 76 VAL HG21 H 1 0.8440 0.0000 . 2 . . . . . 73 VAL HG21 . 50936 1 368 . 1 . 1 76 76 VAL HG22 H 1 0.8440 0.0000 . 2 . . . . . 73 VAL HG21 . 50936 1 369 . 1 . 1 76 76 VAL HG23 H 1 0.8440 0.0000 . 2 . . . . . 73 VAL HG21 . 50936 1 370 . 1 . 1 76 76 VAL C C 13 176.3780 0.0000 . 1 . . . . . 73 VAL C . 50936 1 371 . 1 . 1 76 76 VAL CA C 13 63.6100 0.0000 . 1 . . . . . 73 VAL CA . 50936 1 372 . 1 . 1 76 76 VAL CB C 13 32.2760 0.0000 . 1 . . . . . 73 VAL CB . 50936 1 373 . 1 . 1 76 76 VAL N N 15 119.5710 0.0000 . 1 . . . . . 73 VAL N . 50936 1 374 . 1 . 1 77 77 ASP H H 1 8.0790 0.0000 . 1 . . . . . 74 ASP H . 50936 1 375 . 1 . 1 77 77 ASP HB2 H 1 2.6480 0.0000 . 2 . . . . . 74 ASP HB2 . 50936 1 376 . 1 . 1 77 77 ASP C C 13 176.6120 0.0000 . 1 . . . . . 74 ASP C . 50936 1 377 . 1 . 1 77 77 ASP CA C 13 54.5750 0.0000 . 1 . . . . . 74 ASP CA . 50936 1 378 . 1 . 1 77 77 ASP CB C 13 41.1410 0.0000 . 1 . . . . . 74 ASP CB . 50936 1 379 . 1 . 1 77 77 ASP N N 15 122.5780 0.0000 . 1 . . . . . 74 ASP N . 50936 1 380 . 1 . 1 78 78 ARG H H 1 8.0930 0.0000 . 1 . . . . . 75 ARG H . 50936 1 381 . 1 . 1 78 78 ARG C C 13 176.6980 0.0000 . 1 . . . . . 75 ARG C . 50936 1 382 . 1 . 1 78 78 ARG CA C 13 57.0270 0.0000 . 1 . . . . . 75 ARG CA . 50936 1 383 . 1 . 1 78 78 ARG CB C 13 30.4330 0.0000 . 1 . . . . . 75 ARG CB . 50936 1 384 . 1 . 1 78 78 ARG N N 15 121.8030 0.0000 . 1 . . . . . 75 ARG N . 50936 1 385 . 1 . 1 79 79 ALA H H 1 8.1650 0.0000 . 1 . . . . . 76 ALA H . 50936 1 386 . 1 . 1 79 79 ALA HB1 H 1 1.2910 0.0000 . 1 . . . . . 76 ALA HB1 . 50936 1 387 . 1 . 1 79 79 ALA HB2 H 1 1.2910 0.0000 . 1 . . . . . 76 ALA HB1 . 50936 1 388 . 1 . 1 79 79 ALA HB3 H 1 1.2910 0.0000 . 1 . . . . . 76 ALA HB1 . 50936 1 389 . 1 . 1 79 79 ALA C C 13 178.3550 0.0000 . 1 . . . . . 76 ALA C . 50936 1 390 . 1 . 1 79 79 ALA CA C 13 53.3410 0.0000 . 1 . . . . . 76 ALA CA . 50936 1 391 . 1 . 1 79 79 ALA CB C 13 18.4970 0.0000 . 1 . . . . . 76 ALA CB . 50936 1 392 . 1 . 1 79 79 ALA N N 15 123.6190 0.0000 . 1 . . . . . 76 ALA N . 50936 1 393 . 1 . 1 80 80 ALA H H 1 7.9560 0.0000 . 1 . . . . . 77 ALA H . 50936 1 394 . 1 . 1 80 80 ALA HB1 H 1 1.3290 0.0000 . 1 . . . . . 77 ALA HB1 . 50936 1 395 . 1 . 1 80 80 ALA HB2 H 1 1.3290 0.0000 . 1 . . . . . 77 ALA HB1 . 50936 1 396 . 1 . 1 80 80 ALA HB3 H 1 1.3290 0.0000 . 1 . . . . . 77 ALA HB1 . 50936 1 397 . 1 . 1 80 80 ALA C C 13 178.4200 0.0000 . 1 . . . . . 77 ALA C . 50936 1 398 . 1 . 1 80 80 ALA CA C 13 53.1660 0.0000 . 1 . . . . . 77 ALA CA . 50936 1 399 . 1 . 1 80 80 ALA CB C 13 18.7600 0.0000 . 1 . . . . . 77 ALA CB . 50936 1 400 . 1 . 1 80 80 ALA N N 15 122.0380 0.0000 . 1 . . . . . 77 ALA N . 50936 1 401 . 1 . 1 81 81 GLN H H 1 8.0440 0.0000 . 1 . . . . . 78 GLN H . 50936 1 402 . 1 . 1 81 81 GLN HB2 H 1 2.0090 0.0000 . 2 . . . . . 78 GLN HB2 . 50936 1 403 . 1 . 1 81 81 GLN HG2 H 1 2.2320 0.0000 . 2 . . . . . 78 GLN HG2 . 50936 1 404 . 1 . 1 81 81 GLN C C 13 176.5190 0.0000 . 1 . . . . . 78 GLN C . 50936 1 405 . 1 . 1 81 81 GLN CA C 13 56.4130 0.0000 . 1 . . . . . 78 GLN CA . 50936 1 406 . 1 . 1 81 81 GLN CB C 13 29.2920 0.0000 . 1 . . . . . 78 GLN CB . 50936 1 407 . 1 . 1 81 81 GLN N N 15 118.6260 0.0000 . 1 . . . . . 78 GLN N . 50936 1 408 . 1 . 1 82 82 GLU H H 1 8.2480 0.0000 . 1 . . . . . 79 GLU H . 50936 1 409 . 1 . 1 82 82 GLU C C 13 177.0950 0.0000 . 1 . . . . . 79 GLU C . 50936 1 410 . 1 . 1 82 82 GLU CA C 13 57.6420 0.0000 . 1 . . . . . 79 GLU CA . 50936 1 411 . 1 . 1 82 82 GLU CB C 13 29.9940 0.0000 . 1 . . . . . 79 GLU CB . 50936 1 412 . 1 . 1 82 82 GLU N N 15 120.9440 0.0000 . 1 . . . . . 79 GLU N . 50936 1 413 . 1 . 1 83 83 GLU H H 1 8.2150 0.0000 . 1 . . . . . 80 GLU H . 50936 1 414 . 1 . 1 83 83 GLU C C 13 177.0950 0.0000 . 1 . . . . . 80 GLU C . 50936 1 415 . 1 . 1 83 83 GLU CA C 13 57.3660 0.0000 . 1 . . . . . 80 GLU CA . 50936 1 416 . 1 . 1 83 83 GLU CB C 13 30.0820 0.0000 . 1 . . . . . 80 GLU CB . 50936 1 417 . 1 . 1 83 83 GLU N N 15 121.0670 0.0000 . 1 . . . . . 80 GLU N . 50936 1 418 . 1 . 1 84 84 GLU H H 1 8.2230 0.0000 . 1 . . . . . 81 GLU H . 50936 1 419 . 1 . 1 84 84 GLU C C 13 176.8110 0.0000 . 1 . . . . . 81 GLU C . 50936 1 420 . 1 . 1 84 84 GLU CA C 13 57.4510 0.0000 . 1 . . . . . 81 GLU CA . 50936 1 421 . 1 . 1 84 84 GLU CB C 13 30.1260 0.0000 . 1 . . . . . 81 GLU CB . 50936 1 422 . 1 . 1 84 84 GLU N N 15 121.0810 0.0000 . 1 . . . . . 81 GLU N . 50936 1 423 . 1 . 1 85 85 PHE H H 1 8.1320 0.0000 . 1 . . . . . 82 PHE H . 50936 1 424 . 1 . 1 85 85 PHE HB2 H 1 3.0840 0.0000 . 2 . . . . . 82 PHE HB2 . 50936 1 425 . 1 . 1 85 85 PHE HD1 H 1 7.1390 0.0000 . 3 . . . . . 82 PHE HD1 . 50936 1 426 . 1 . 1 85 85 PHE C C 13 176.0480 0.0000 . 1 . . . . . 82 PHE C . 50936 1 427 . 1 . 1 85 85 PHE CA C 13 58.1780 0.0000 . 1 . . . . . 82 PHE CA . 50936 1 428 . 1 . 1 85 85 PHE CB C 13 39.2100 0.0000 . 1 . . . . . 82 PHE CB . 50936 1 429 . 1 . 1 85 85 PHE N N 15 120.2190 0.0000 . 1 . . . . . 82 PHE N . 50936 1 430 . 1 . 1 86 86 SER H H 1 7.9910 0.0000 . 1 . . . . . 83 SER H . 50936 1 431 . 1 . 1 86 86 SER C C 13 175.1610 0.0000 . 1 . . . . . 83 SER C . 50936 1 432 . 1 . 1 86 86 SER CA C 13 59.0460 0.0000 . 1 . . . . . 83 SER CA . 50936 1 433 . 1 . 1 86 86 SER CB C 13 63.8730 0.0000 . 1 . . . . . 83 SER CB . 50936 1 434 . 1 . 1 86 86 SER N N 15 116.6680 0.0000 . 1 . . . . . 83 SER N . 50936 1 435 . 1 . 1 87 87 LEU H H 1 8.2220 0.0000 . 1 . . . . . 84 LEU H . 50936 1 436 . 1 . 1 87 87 LEU HB2 H 1 1.6080 0.0000 . 2 . . . . . 84 LEU HB2 . 50936 1 437 . 1 . 1 87 87 LEU HD11 H 1 0.8160 0.0000 . 2 . . . . . 84 LEU HD11 . 50936 1 438 . 1 . 1 87 87 LEU HD12 H 1 0.8160 0.0000 . 2 . . . . . 84 LEU HD11 . 50936 1 439 . 1 . 1 87 87 LEU HD13 H 1 0.8160 0.0000 . 2 . . . . . 84 LEU HD11 . 50936 1 440 . 1 . 1 87 87 LEU C C 13 177.9190 0.0000 . 1 . . . . . 84 LEU C . 50936 1 441 . 1 . 1 87 87 LEU CA C 13 56.4130 0.0000 . 1 . . . . . 84 LEU CA . 50936 1 442 . 1 . 1 87 87 LEU CB C 13 42.1070 0.0000 . 1 . . . . . 84 LEU CB . 50936 1 443 . 1 . 1 87 87 LEU N N 15 124.2110 0.0000 . 1 . . . . . 84 LEU N . 50936 1 444 . 1 . 1 88 88 GLU H H 1 8.2190 0.0000 . 1 . . . . . 85 GLU H . 50936 1 445 . 1 . 1 88 88 GLU HB2 H 1 1.9430 0.0000 . 2 . . . . . 85 GLU HB2 . 50936 1 446 . 1 . 1 88 88 GLU HG2 H 1 2.2230 0.0000 . 2 . . . . . 85 GLU HG2 . 50936 1 447 . 1 . 1 88 88 GLU C C 13 177.2660 0.0000 . 1 . . . . . 85 GLU C . 50936 1 448 . 1 . 1 88 88 GLU CA C 13 57.8170 0.0000 . 1 . . . . . 85 GLU CA . 50936 1 449 . 1 . 1 88 88 GLU CB C 13 29.8190 0.0000 . 1 . . . . . 85 GLU CB . 50936 1 450 . 1 . 1 88 88 GLU N N 15 120.1310 0.0000 . 1 . . . . . 85 GLU N . 50936 1 451 . 1 . 1 89 89 LEU H H 1 7.9660 0.0000 . 1 . . . . . 86 LEU H . 50936 1 452 . 1 . 1 89 89 LEU C C 13 178.0670 0.0000 . 1 . . . . . 86 LEU C . 50936 1 453 . 1 . 1 89 89 LEU CA C 13 56.1500 0.0000 . 1 . . . . . 86 LEU CA . 50936 1 454 . 1 . 1 89 89 LEU CB C 13 42.0190 0.0000 . 1 . . . . . 86 LEU CB . 50936 1 455 . 1 . 1 89 89 LEU N N 15 121.4860 0.0000 . 1 . . . . . 86 LEU N . 50936 1 456 . 1 . 1 90 90 ARG H H 1 8.0960 0.0000 . 1 . . . . . 87 ARG H . 50936 1 457 . 1 . 1 90 90 ARG CA C 13 57.2910 0.0000 . 1 . . . . . 87 ARG CA . 50936 1 458 . 1 . 1 90 90 ARG CB C 13 30.5210 0.0000 . 1 . . . . . 87 ARG CB . 50936 1 459 . 1 . 1 90 90 ARG N N 15 120.7440 0.0000 . 1 . . . . . 87 ARG N . 50936 1 460 . 1 . 1 100 100 LYS C C 13 179.0050 0.0000 . 1 . . . . . 97 LYS C . 50936 1 461 . 1 . 1 100 100 LYS CA C 13 57.8210 0.0000 . 1 . . . . . 97 LYS CA . 50936 1 462 . 1 . 1 101 101 LYS H H 1 7.8380 0.0000 . 1 . . . . . 98 LYS H . 50936 1 463 . 1 . 1 101 101 LYS C C 13 180.3320 0.0000 . 1 . . . . . 98 LYS C . 50936 1 464 . 1 . 1 101 101 LYS CA C 13 58.3440 0.0000 . 1 . . . . . 98 LYS CA . 50936 1 465 . 1 . 1 101 101 LYS CB C 13 32.2560 0.0000 . 1 . . . . . 98 LYS CB . 50936 1 466 . 1 . 1 101 101 LYS N N 15 121.7200 0.0000 . 1 . . . . . 98 LYS N . 50936 1 467 . 1 . 1 102 102 ILE H H 1 8.9000 0.0000 . 1 . . . . . 99 ILE H . 50936 1 468 . 1 . 1 102 102 ILE HG21 H 1 0.1450 0.0000 . 1 . . . . . 99 ILE HG21 . 50936 1 469 . 1 . 1 102 102 ILE HG22 H 1 0.1450 0.0000 . 1 . . . . . 99 ILE HG21 . 50936 1 470 . 1 . 1 102 102 ILE HG23 H 1 0.1450 0.0000 . 1 . . . . . 99 ILE HG21 . 50936 1 471 . 1 . 1 102 102 ILE HD11 H 1 -0.4690 0.0000 . 1 . . . . . 99 ILE HD11 . 50936 1 472 . 1 . 1 102 102 ILE HD12 H 1 -0.4690 0.0000 . 1 . . . . . 99 ILE HD11 . 50936 1 473 . 1 . 1 102 102 ILE HD13 H 1 -0.4690 0.0000 . 1 . . . . . 99 ILE HD11 . 50936 1 474 . 1 . 1 102 102 ILE C C 13 177.6510 0.0000 . 1 . . . . . 99 ILE C . 50936 1 475 . 1 . 1 102 102 ILE CA C 13 66.7860 0.0000 . 1 . . . . . 99 ILE CA . 50936 1 476 . 1 . 1 102 102 ILE CG2 C 13 17.8120 0.0000 . 1 . . . . . 99 ILE CG2 . 50936 1 477 . 1 . 1 102 102 ILE CD1 C 13 14.6220 0.0000 . 1 . . . . . 99 ILE CD1 . 50936 1 478 . 1 . 1 102 102 ILE N N 15 124.7960 0.0000 . 1 . . . . . 99 ILE N . 50936 1 479 . 1 . 1 103 103 GLU H H 1 7.3520 0.0000 . 1 . . . . . 100 GLU H . 50936 1 480 . 1 . 1 103 103 GLU CA C 13 59.1390 0.0000 . 1 . . . . . 100 GLU CA . 50936 1 481 . 1 . 1 103 103 GLU CB C 13 31.8380 0.0000 . 1 . . . . . 100 GLU CB . 50936 1 482 . 1 . 1 103 103 GLU N N 15 117.7270 0.0000 . 1 . . . . . 100 GLU N . 50936 1 483 . 1 . 1 111 111 ASP C C 13 175.1300 0.0000 . 1 . . . . . 108 ASP C . 50936 1 484 . 1 . 1 111 111 ASP CA C 13 54.3990 0.0000 . 1 . . . . . 108 ASP CA . 50936 1 485 . 1 . 1 111 111 ASP CB C 13 40.5920 0.0000 . 1 . . . . . 108 ASP CB . 50936 1 486 . 1 . 1 112 112 GLU H H 1 7.9610 0.0000 . 1 . . . . . 109 GLU H . 50936 1 487 . 1 . 1 112 112 GLU C C 13 174.9660 0.0000 . 1 . . . . . 109 GLU C . 50936 1 488 . 1 . 1 112 112 GLU CA C 13 57.9240 0.0000 . 1 . . . . . 109 GLU CA . 50936 1 489 . 1 . 1 112 112 GLU CB C 13 26.5230 0.0000 . 1 . . . . . 109 GLU CB . 50936 1 490 . 1 . 1 112 112 GLU N N 15 116.3500 0.0000 . 1 . . . . . 109 GLU N . 50936 1 491 . 1 . 1 113 113 ASP H H 1 8.6680 0.0000 . 1 . . . . . 110 ASP H . 50936 1 492 . 1 . 1 113 113 ASP HA H 1 5.0460 0.0000 . 1 . . . . . 110 ASP HA . 50936 1 493 . 1 . 1 113 113 ASP C C 13 174.8870 0.0000 . 1 . . . . . 110 ASP C . 50936 1 494 . 1 . 1 113 113 ASP CA C 13 52.8150 0.0000 . 1 . . . . . 110 ASP CA . 50936 1 495 . 1 . 1 113 113 ASP CB C 13 42.4580 0.0000 . 1 . . . . . 110 ASP CB . 50936 1 496 . 1 . 1 113 113 ASP N N 15 118.9040 0.0000 . 1 . . . . . 110 ASP N . 50936 1 497 . 1 . 1 114 114 PHE H H 1 7.6300 0.0000 . 1 . . . . . 111 PHE H . 50936 1 498 . 1 . 1 114 114 PHE HB2 H 1 2.5110 0.0000 . 2 . . . . . 111 PHE HB2 . 50936 1 499 . 1 . 1 114 114 PHE C C 13 174.8080 0.0000 . 1 . . . . . 111 PHE C . 50936 1 500 . 1 . 1 114 114 PHE CA C 13 57.5540 0.0000 . 1 . . . . . 111 PHE CA . 50936 1 501 . 1 . 1 114 114 PHE CB C 13 42.5460 0.0000 . 1 . . . . . 111 PHE CB . 50936 1 502 . 1 . 1 114 114 PHE N N 15 121.1890 0.0000 . 1 . . . . . 111 PHE N . 50936 1 503 . 1 . 1 115 115 GLY H H 1 9.0370 0.0000 . 1 . . . . . 112 GLY H . 50936 1 504 . 1 . 1 115 115 GLY C C 13 174.9210 0.0000 . 1 . . . . . 112 GLY C . 50936 1 505 . 1 . 1 115 115 GLY CA C 13 44.2410 0.0000 . 1 . . . . . 112 GLY CA . 50936 1 506 . 1 . 1 115 115 GLY N N 15 110.6770 0.0000 . 1 . . . . . 112 GLY N . 50936 1 507 . 1 . 1 116 116 TYR H H 1 8.4500 0.0000 . 1 . . . . . 113 TYR H . 50936 1 508 . 1 . 1 116 116 TYR HB2 H 1 2.5580 0.0000 . 2 . . . . . 113 TYR HB2 . 50936 1 509 . 1 . 1 116 116 TYR HD1 H 1 6.8570 0.0000 . 3 . . . . . 113 TYR HD1 . 50936 1 510 . 1 . 1 116 116 TYR C C 13 174.2520 0.0000 . 1 . . . . . 113 TYR C . 50936 1 511 . 1 . 1 116 116 TYR CA C 13 57.5050 0.0000 . 1 . . . . . 113 TYR CA . 50936 1 512 . 1 . 1 116 116 TYR CB C 13 30.1700 0.0000 . 1 . . . . . 113 TYR CB . 50936 1 513 . 1 . 1 116 116 TYR N N 15 123.2290 0.0000 . 1 . . . . . 113 TYR N . 50936 1 514 . 1 . 1 117 117 CYS H H 1 9.3700 0.0000 . 1 . . . . . 114 CYS H . 50936 1 515 . 1 . 1 117 117 CYS CA C 13 60.0680 0.0000 . 1 . . . . . 114 CYS CA . 50936 1 516 . 1 . 1 117 117 CYS N N 15 125.7160 0.0000 . 1 . . . . . 114 CYS N . 50936 1 517 . 1 . 1 123 123 GLU C C 13 176.8970 0.0000 . 1 . . . . . 120 GLU C . 50936 1 518 . 1 . 1 123 123 GLU CA C 13 44.0130 0.0000 . 1 . . . . . 120 GLU CA . 50936 1 519 . 1 . 1 124 124 ILE H H 1 7.8150 0.0000 . 1 . . . . . 121 ILE H . 50936 1 520 . 1 . 1 124 124 ILE HD11 H 1 0.1900 0.0000 . 1 . . . . . 121 ILE HD11 . 50936 1 521 . 1 . 1 124 124 ILE HD12 H 1 0.1900 0.0000 . 1 . . . . . 121 ILE HD11 . 50936 1 522 . 1 . 1 124 124 ILE HD13 H 1 0.1900 0.0000 . 1 . . . . . 121 ILE HD11 . 50936 1 523 . 1 . 1 124 124 ILE C C 13 176.6710 0.0000 . 1 . . . . . 121 ILE C . 50936 1 524 . 1 . 1 124 124 ILE CA C 13 65.2610 0.0000 . 1 . . . . . 121 ILE CA . 50936 1 525 . 1 . 1 124 124 ILE CB C 13 33.8250 0.0000 . 1 . . . . . 121 ILE CB . 50936 1 526 . 1 . 1 124 124 ILE CD1 C 13 13.2390 0.0000 . 1 . . . . . 121 ILE CD1 . 50936 1 527 . 1 . 1 124 124 ILE N N 15 125.0200 0.0000 . 1 . . . . . 121 ILE N . 50936 1 528 . 1 . 1 125 125 GLY H H 1 7.4740 0.0000 . 1 . . . . . 122 GLY H . 50936 1 529 . 1 . 1 125 125 GLY C C 13 173.5330 0.0000 . 1 . . . . . 122 GLY C . 50936 1 530 . 1 . 1 125 125 GLY CA C 13 43.9500 0.0000 . 1 . . . . . 122 GLY CA . 50936 1 531 . 1 . 1 125 125 GLY N N 15 105.2580 0.0000 . 1 . . . . . 122 GLY N . 50936 1 532 . 1 . 1 126 126 ILE H H 1 8.8340 0.0000 . 1 . . . . . 123 ILE H . 50936 1 533 . 1 . 1 126 126 ILE C C 13 177.6080 0.0000 . 1 . . . . . 123 ILE C . 50936 1 534 . 1 . 1 126 126 ILE CA C 13 65.7390 0.0000 . 1 . . . . . 123 ILE CA . 50936 1 535 . 1 . 1 126 126 ILE CB C 13 38.5210 0.0000 . 1 . . . . . 123 ILE CB . 50936 1 536 . 1 . 1 126 126 ILE N N 15 123.8490 0.0000 . 1 . . . . . 123 ILE N . 50936 1 537 . 1 . 1 127 127 ARG H H 1 8.4640 0.0000 . 1 . . . . . 124 ARG H . 50936 1 538 . 1 . 1 127 127 ARG CA C 13 58.4340 0.0000 . 1 . . . . . 124 ARG CA . 50936 1 539 . 1 . 1 127 127 ARG CB C 13 29.0290 0.0000 . 1 . . . . . 124 ARG CB . 50936 1 540 . 1 . 1 127 127 ARG N N 15 116.7630 0.0000 . 1 . . . . . 124 ARG N . 50936 1 541 . 1 . 1 129 129 LEU C C 13 178.3200 0.0000 . 1 . . . . . 126 LEU C . 50936 1 542 . 1 . 1 129 129 LEU CA C 13 56.8960 0.0000 . 1 . . . . . 126 LEU CA . 50936 1 543 . 1 . 1 130 130 GLU H H 1 8.5010 0.0000 . 1 . . . . . 127 GLU H . 50936 1 544 . 1 . 1 130 130 GLU C C 13 177.7330 0.0000 . 1 . . . . . 127 GLU C . 50936 1 545 . 1 . 1 130 130 GLU CA C 13 60.2280 0.0000 . 1 . . . . . 127 GLU CA . 50936 1 546 . 1 . 1 130 130 GLU CB C 13 30.0670 0.0000 . 1 . . . . . 127 GLU CB . 50936 1 547 . 1 . 1 130 130 GLU N N 15 117.0730 0.0000 . 1 . . . . . 127 GLU N . 50936 1 548 . 1 . 1 131 131 ALA H H 1 7.1360 0.0000 . 1 . . . . . 128 ALA H . 50936 1 549 . 1 . 1 131 131 ALA HB1 H 1 1.4590 0.0000 . 1 . . . . . 128 ALA HB1 . 50936 1 550 . 1 . 1 131 131 ALA HB2 H 1 1.4590 0.0000 . 1 . . . . . 128 ALA HB1 . 50936 1 551 . 1 . 1 131 131 ALA HB3 H 1 1.4590 0.0000 . 1 . . . . . 128 ALA HB1 . 50936 1 552 . 1 . 1 131 131 ALA C C 13 178.9060 0.0000 . 1 . . . . . 128 ALA C . 50936 1 553 . 1 . 1 131 131 ALA CA C 13 54.0430 0.0000 . 1 . . . . . 128 ALA CA . 50936 1 554 . 1 . 1 131 131 ALA CB C 13 18.7600 0.0000 . 1 . . . . . 128 ALA CB . 50936 1 555 . 1 . 1 131 131 ALA N N 15 117.6730 0.0000 . 1 . . . . . 128 ALA N . 50936 1 556 . 1 . 1 132 132 ARG H H 1 7.6580 0.0000 . 1 . . . . . 129 ARG H . 50936 1 557 . 1 . 1 132 132 ARG CA C 13 53.9490 0.0000 . 1 . . . . . 129 ARG CA . 50936 1 558 . 1 . 1 132 132 ARG CB C 13 30.9600 0.0000 . 1 . . . . . 129 ARG CB . 50936 1 559 . 1 . 1 132 132 ARG N N 15 115.5390 0.0000 . 1 . . . . . 129 ARG N . 50936 1 560 . 1 . 1 135 135 ALA C C 13 177.4320 0.0000 . 1 . . . . . 132 ALA C . 50936 1 561 . 1 . 1 135 135 ALA CA C 13 52.6160 0.0000 . 1 . . . . . 132 ALA CA . 50936 1 562 . 1 . 1 135 135 ALA CB C 13 19.3000 0.0000 . 1 . . . . . 132 ALA CB . 50936 1 563 . 1 . 1 136 136 ASP H H 1 8.1740 0.0000 . 1 . . . . . 133 ASP H . 50936 1 564 . 1 . 1 136 136 ASP C C 13 173.4900 0.0000 . 1 . . . . . 133 ASP C . 50936 1 565 . 1 . 1 136 136 ASP CA C 13 52.8150 0.0000 . 1 . . . . . 133 ASP CA . 50936 1 566 . 1 . 1 136 136 ASP CB C 13 39.2980 0.0000 . 1 . . . . . 133 ASP CB . 50936 1 567 . 1 . 1 136 136 ASP N N 15 117.1440 0.0000 . 1 . . . . . 133 ASP N . 50936 1 568 . 1 . 1 137 137 LEU H H 1 7.7680 0.0000 . 1 . . . . . 134 LEU H . 50936 1 569 . 1 . 1 137 137 LEU CA C 13 55.9740 0.0000 . 1 . . . . . 134 LEU CA . 50936 1 570 . 1 . 1 137 137 LEU CB C 13 41.2290 0.0000 . 1 . . . . . 134 LEU CB . 50936 1 571 . 1 . 1 137 137 LEU N N 15 120.6220 0.0000 . 1 . . . . . 134 LEU N . 50936 1 572 . 1 . 1 149 149 GLU C C 13 178.1770 0.0000 . 1 . . . . . 146 GLU C . 50936 1 573 . 1 . 1 149 149 GLU CA C 13 58.2910 0.0000 . 1 . . . . . 146 GLU CA . 50936 1 574 . 1 . 1 149 149 GLU CB C 13 29.8730 0.0000 . 1 . . . . . 146 GLU CB . 50936 1 575 . 1 . 1 150 150 LYS H H 1 7.7400 0.0000 . 1 . . . . . 147 LYS H . 50936 1 576 . 1 . 1 150 150 LYS C C 13 177.8410 0.0000 . 1 . . . . . 147 LYS C . 50936 1 577 . 1 . 1 150 150 LYS CA C 13 57.7870 0.0000 . 1 . . . . . 147 LYS CA . 50936 1 578 . 1 . 1 150 150 LYS CB C 13 32.4520 0.0000 . 1 . . . . . 147 LYS CB . 50936 1 579 . 1 . 1 150 150 LYS N N 15 119.2600 0.0000 . 1 . . . . . 147 LYS N . 50936 1 580 . 1 . 1 151 151 GLN H H 1 7.9630 0.0000 . 1 . . . . . 148 GLN H . 50936 1 581 . 1 . 1 151 151 GLN C C 13 176.8210 0.0000 . 1 . . . . . 148 GLN C . 50936 1 582 . 1 . 1 151 151 GLN CA C 13 56.7320 0.0000 . 1 . . . . . 148 GLN CA . 50936 1 583 . 1 . 1 151 151 GLN CB C 13 28.8830 0.0000 . 1 . . . . . 148 GLN CB . 50936 1 584 . 1 . 1 151 151 GLN N N 15 118.9770 0.0000 . 1 . . . . . 148 GLN N . 50936 1 585 . 1 . 1 152 152 MET H H 1 7.9630 0.0000 . 1 . . . . . 149 MET H . 50936 1 586 . 1 . 1 152 152 MET C C 13 176.0350 0.0000 . 1 . . . . . 149 MET C . 50936 1 587 . 1 . 1 152 152 MET CA C 13 56.0620 0.0000 . 1 . . . . . 149 MET CA . 50936 1 588 . 1 . 1 152 152 MET CB C 13 32.8030 0.0000 . 1 . . . . . 149 MET CB . 50936 1 589 . 1 . 1 152 152 MET N N 15 119.2910 0.0000 . 1 . . . . . 149 MET N . 50936 1 590 . 1 . 1 153 153 ALA H H 1 7.9560 0.0000 . 1 . . . . . 150 ALA H . 50936 1 591 . 1 . 1 153 153 ALA C C 13 177.1590 0.0000 . 1 . . . . . 150 ALA C . 50936 1 592 . 1 . 1 153 153 ALA CA C 13 52.6390 0.0000 . 1 . . . . . 150 ALA CA . 50936 1 593 . 1 . 1 153 153 ALA CB C 13 19.3740 0.0000 . 1 . . . . . 150 ALA CB . 50936 1 594 . 1 . 1 153 153 ALA N N 15 124.3340 0.0000 . 1 . . . . . 150 ALA N . 50936 1 595 . 1 . 1 154 154 GLY H H 1 7.7840 0.0000 . 1 . . . . . 151 GLY H . 50936 1 596 . 1 . 1 154 154 GLY CA C 13 46.1950 0.0000 . 1 . . . . . 151 GLY CA . 50936 1 597 . 1 . 1 154 154 GLY N N 15 114.0490 0.0000 . 1 . . . . . 151 GLY N . 50936 1 stop_ save_