data_26548 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26548 _Entry.Title ; Solid-state NMR sequential assignments of the N-terminal domain of HpDnaB helicase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-24 _Entry.Accession_date 2015-03-24 _Entry.Last_release_date 2015-08-24 _Entry.Original_release_date 2015-08-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Thomas Wiegand . . . . 26548 2 Carole Gardiennet . . . . 26548 3 Beat Meier . . . . 26548 4 Anja Bockmann . . . . 26548 5 Riccardo Cadalbert . . . . 26548 6 Denis Lacabanne . . . . 26548 7 Britta Kunert . . . . 26548 8 Peter Guentert . . . . 26548 9 Laurent Terradot . . . . 26548 10 Francesco Ravotti . . . . 26548 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 26548 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 499 26548 '15N chemical shifts' 112 26548 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 . . 2016-07-13 2015-03-24 update BMRB 'update entry citation' 26548 1 . . 2015-08-24 2015-03-24 original author 'original release' 26548 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26548 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26280528 _Citation.Full_citation . _Citation.Title ; Solid-state NMR sequential assignments of the N-terminal domain of HpDnaB helicase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 1 _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 13 _Citation.Page_last 23 _Citation.Year 2016 _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 Thomas Wiegand . . . . 26548 1 2 Carole Gardiennet . . . . 26548 1 3 Francesco Ravotti . . . . 26548 1 4 Riccardo Cadalbert . . . . 26548 1 5 Denis Lacabanne . . . . 26548 1 6 Britta Kunert . . . . 26548 1 7 Peter Guentert . . . . 26548 1 8 Laurent Terradot . . . . 26548 1 9 Anja Bockmann . . . . 26548 1 10 Beat Meier . . . . 26548 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26548 _Assembly.ID 1 _Assembly.Name HpDnaB_Nter _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HpDnaB_Nter_chainA 1 $HpDnaB_Nter A . yes native no no . . 'see chain A' 26548 1 2 HpDnaB_Nter_chainB 1 $HpDnaB_Nter A . yes native no no . . 'see chain B' 26548 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HpDnaB_Nter _Entity.Sf_category entity _Entity.Sf_framecode HpDnaB_Nter _Entity.Entry_ID 26548 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HpDnaB_Nter _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 ; GIDPFTMDHLKHLQQLQNIE RIVLSGIVLANHKIEEVHSV LEPSDFYYPPNGLFFEIALK LHEEDCPIDENFIRQKMPKD KQIKEEDLVAIFAASPIDNI EAYVEEIKNASIKRKLFGLA NTIREQALESAQKSSDILGA VEREVYALLNGSTIEGFRN ; _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 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The first 6 residues - GIDPFT - are a tag' _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 -5 GLY . 26548 1 2 -4 ILE . 26548 1 3 -3 ASP . 26548 1 4 -2 PRO . 26548 1 5 -1 PHE . 26548 1 6 0 THR . 26548 1 7 1 MET . 26548 1 8 2 ASP . 26548 1 9 3 HIS . 26548 1 10 4 LEU . 26548 1 11 5 LYS . 26548 1 12 6 HIS . 26548 1 13 7 LEU . 26548 1 14 8 GLN . 26548 1 15 9 GLN . 26548 1 16 10 LEU . 26548 1 17 11 GLN . 26548 1 18 12 ASN . 26548 1 19 13 ILE . 26548 1 20 14 GLU . 26548 1 21 15 ARG . 26548 1 22 16 ILE . 26548 1 23 17 VAL . 26548 1 24 18 LEU . 26548 1 25 19 SER . 26548 1 26 20 GLY . 26548 1 27 21 ILE . 26548 1 28 22 VAL . 26548 1 29 23 LEU . 26548 1 30 24 ALA . 26548 1 31 25 ASN . 26548 1 32 26 HIS . 26548 1 33 27 LYS . 26548 1 34 28 ILE . 26548 1 35 29 GLU . 26548 1 36 30 GLU . 26548 1 37 31 VAL . 26548 1 38 32 HIS . 26548 1 39 33 SER . 26548 1 40 34 VAL . 26548 1 41 35 LEU . 26548 1 42 36 GLU . 26548 1 43 37 PRO . 26548 1 44 38 SER . 26548 1 45 39 ASP . 26548 1 46 40 PHE . 26548 1 47 41 TYR . 26548 1 48 42 TYR . 26548 1 49 43 PRO . 26548 1 50 44 PRO . 26548 1 51 45 ASN . 26548 1 52 46 GLY . 26548 1 53 47 LEU . 26548 1 54 48 PHE . 26548 1 55 49 PHE . 26548 1 56 50 GLU . 26548 1 57 51 ILE . 26548 1 58 52 ALA . 26548 1 59 53 LEU . 26548 1 60 54 LYS . 26548 1 61 55 LEU . 26548 1 62 56 HIS . 26548 1 63 57 GLU . 26548 1 64 58 GLU . 26548 1 65 59 ASP . 26548 1 66 60 CYS . 26548 1 67 61 PRO . 26548 1 68 62 ILE . 26548 1 69 63 ASP . 26548 1 70 64 GLU . 26548 1 71 65 ASN . 26548 1 72 66 PHE . 26548 1 73 67 ILE . 26548 1 74 68 ARG . 26548 1 75 69 GLN . 26548 1 76 70 LYS . 26548 1 77 71 MET . 26548 1 78 72 PRO . 26548 1 79 73 LYS . 26548 1 80 74 ASP . 26548 1 81 75 LYS . 26548 1 82 76 GLN . 26548 1 83 77 ILE . 26548 1 84 78 LYS . 26548 1 85 79 GLU . 26548 1 86 80 GLU . 26548 1 87 81 ASP . 26548 1 88 82 LEU . 26548 1 89 83 VAL . 26548 1 90 84 ALA . 26548 1 91 85 ILE . 26548 1 92 86 PHE . 26548 1 93 87 ALA . 26548 1 94 88 ALA . 26548 1 95 89 SER . 26548 1 96 90 PRO . 26548 1 97 91 ILE . 26548 1 98 92 ASP . 26548 1 99 93 ASN . 26548 1 100 94 ILE . 26548 1 101 95 GLU . 26548 1 102 96 ALA . 26548 1 103 97 TYR . 26548 1 104 98 VAL . 26548 1 105 99 GLU . 26548 1 106 100 GLU . 26548 1 107 101 ILE . 26548 1 108 102 LYS . 26548 1 109 103 ASN . 26548 1 110 104 ALA . 26548 1 111 105 SER . 26548 1 112 106 ILE . 26548 1 113 107 LYS . 26548 1 114 108 ARG . 26548 1 115 109 LYS . 26548 1 116 110 LEU . 26548 1 117 111 PHE . 26548 1 118 112 GLY . 26548 1 119 113 LEU . 26548 1 120 114 ALA . 26548 1 121 115 ASN . 26548 1 122 116 THR . 26548 1 123 117 ILE . 26548 1 124 118 ARG . 26548 1 125 119 GLU . 26548 1 126 120 GLN . 26548 1 127 121 ALA . 26548 1 128 122 LEU . 26548 1 129 123 GLU . 26548 1 130 124 SER . 26548 1 131 125 ALA . 26548 1 132 126 GLN . 26548 1 133 127 LYS . 26548 1 134 128 SER . 26548 1 135 129 SER . 26548 1 136 130 ASP . 26548 1 137 131 ILE . 26548 1 138 132 LEU . 26548 1 139 133 GLY . 26548 1 140 134 ALA . 26548 1 141 135 VAL . 26548 1 142 136 GLU . 26548 1 143 137 ARG . 26548 1 144 138 GLU . 26548 1 145 139 VAL . 26548 1 146 140 TYR . 26548 1 147 141 ALA . 26548 1 148 142 LEU . 26548 1 149 143 LEU . 26548 1 150 144 ASN . 26548 1 151 145 GLY . 26548 1 152 146 SER . 26548 1 153 147 THR . 26548 1 154 148 ILE . 26548 1 155 149 GLU . 26548 1 156 150 GLY . 26548 1 157 151 PHE . 26548 1 158 152 ARG . 26548 1 159 153 ASN . 26548 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 26548 1 . ILE 2 2 26548 1 . ASP 3 3 26548 1 . PRO 4 4 26548 1 . PHE 5 5 26548 1 . THR 6 6 26548 1 . MET 7 7 26548 1 . ASP 8 8 26548 1 . HIS 9 9 26548 1 . LEU 10 10 26548 1 . LYS 11 11 26548 1 . HIS 12 12 26548 1 . LEU 13 13 26548 1 . GLN 14 14 26548 1 . GLN 15 15 26548 1 . LEU 16 16 26548 1 . GLN 17 17 26548 1 . ASN 18 18 26548 1 . ILE 19 19 26548 1 . GLU 20 20 26548 1 . ARG 21 21 26548 1 . ILE 22 22 26548 1 . VAL 23 23 26548 1 . LEU 24 24 26548 1 . SER 25 25 26548 1 . GLY 26 26 26548 1 . ILE 27 27 26548 1 . VAL 28 28 26548 1 . LEU 29 29 26548 1 . ALA 30 30 26548 1 . ASN 31 31 26548 1 . HIS 32 32 26548 1 . LYS 33 33 26548 1 . ILE 34 34 26548 1 . GLU 35 35 26548 1 . GLU 36 36 26548 1 . VAL 37 37 26548 1 . HIS 38 38 26548 1 . SER 39 39 26548 1 . VAL 40 40 26548 1 . LEU 41 41 26548 1 . GLU 42 42 26548 1 . PRO 43 43 26548 1 . SER 44 44 26548 1 . ASP 45 45 26548 1 . PHE 46 46 26548 1 . TYR 47 47 26548 1 . TYR 48 48 26548 1 . PRO 49 49 26548 1 . PRO 50 50 26548 1 . ASN 51 51 26548 1 . GLY 52 52 26548 1 . LEU 53 53 26548 1 . PHE 54 54 26548 1 . PHE 55 55 26548 1 . GLU 56 56 26548 1 . ILE 57 57 26548 1 . ALA 58 58 26548 1 . LEU 59 59 26548 1 . LYS 60 60 26548 1 . LEU 61 61 26548 1 . HIS 62 62 26548 1 . GLU 63 63 26548 1 . GLU 64 64 26548 1 . ASP 65 65 26548 1 . CYS 66 66 26548 1 . PRO 67 67 26548 1 . ILE 68 68 26548 1 . ASP 69 69 26548 1 . GLU 70 70 26548 1 . ASN 71 71 26548 1 . PHE 72 72 26548 1 . ILE 73 73 26548 1 . ARG 74 74 26548 1 . GLN 75 75 26548 1 . LYS 76 76 26548 1 . MET 77 77 26548 1 . PRO 78 78 26548 1 . LYS 79 79 26548 1 . ASP 80 80 26548 1 . LYS 81 81 26548 1 . GLN 82 82 26548 1 . ILE 83 83 26548 1 . LYS 84 84 26548 1 . GLU 85 85 26548 1 . GLU 86 86 26548 1 . ASP 87 87 26548 1 . LEU 88 88 26548 1 . VAL 89 89 26548 1 . ALA 90 90 26548 1 . ILE 91 91 26548 1 . PHE 92 92 26548 1 . ALA 93 93 26548 1 . ALA 94 94 26548 1 . SER 95 95 26548 1 . PRO 96 96 26548 1 . ILE 97 97 26548 1 . ASP 98 98 26548 1 . ASN 99 99 26548 1 . ILE 100 100 26548 1 . GLU 101 101 26548 1 . ALA 102 102 26548 1 . TYR 103 103 26548 1 . VAL 104 104 26548 1 . GLU 105 105 26548 1 . GLU 106 106 26548 1 . ILE 107 107 26548 1 . LYS 108 108 26548 1 . ASN 109 109 26548 1 . ALA 110 110 26548 1 . SER 111 111 26548 1 . ILE 112 112 26548 1 . LYS 113 113 26548 1 . ARG 114 114 26548 1 . LYS 115 115 26548 1 . LEU 116 116 26548 1 . PHE 117 117 26548 1 . GLY 118 118 26548 1 . LEU 119 119 26548 1 . ALA 120 120 26548 1 . ASN 121 121 26548 1 . THR 122 122 26548 1 . ILE 123 123 26548 1 . ARG 124 124 26548 1 . GLU 125 125 26548 1 . GLN 126 126 26548 1 . ALA 127 127 26548 1 . LEU 128 128 26548 1 . GLU 129 129 26548 1 . SER 130 130 26548 1 . ALA 131 131 26548 1 . GLN 132 132 26548 1 . LYS 133 133 26548 1 . SER 134 134 26548 1 . SER 135 135 26548 1 . ASP 136 136 26548 1 . ILE 137 137 26548 1 . LEU 138 138 26548 1 . GLY 139 139 26548 1 . ALA 140 140 26548 1 . VAL 141 141 26548 1 . GLU 142 142 26548 1 . ARG 143 143 26548 1 . GLU 144 144 26548 1 . VAL 145 145 26548 1 . TYR 146 146 26548 1 . ALA 147 147 26548 1 . LEU 148 148 26548 1 . LEU 149 149 26548 1 . ASN 150 150 26548 1 . GLY 151 151 26548 1 . SER 152 152 26548 1 . THR 153 153 26548 1 . ILE 154 154 26548 1 . GLU 155 155 26548 1 . GLY 156 156 26548 1 . PHE 157 157 26548 1 . ARG 158 158 26548 1 . ASN 159 159 26548 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26548 _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 $HpDnaB_Nter . 210 plasmid . 'Helicobacter pylori' 'H. pylori' . . Bacteria . Helicobacter pylori . . . . . . . . . . . . . 26548 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26548 _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 $HpDnaB_Nter . 'purified from the natural source' 'Helicobacter pylori' . . . Helicobacter pylori . . . . . . pET151 . . . 26548 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26548 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 HpDnaB_Nter '[U-100% 13C; U-100% 15N]' . . 1 $HpDnaB_Nter . . 23.5 . . mg/mL . . . . 26548 1 2 TRIS-HCl 'natural abundance' . . . . . . 50 . . mM . . . . 26548 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 26548 1 4 HEPES 'natural abundance' . . . . . . 100 . . mM . . . . 26548 1 5 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 26548 1 6 glycerol 'natural abundance' . . . . . . 10 . . % . . . . 26548 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 26548 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'microcrystals were obtained after one week' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 26548 1 pressure 1 . atm 26548 1 temperature 293 . K 26548 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26548 _Software.ID 1 _Software.Name TOPSPIN_v._3.2 _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26548 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26548 1 processing 26548 1 stop_ save_ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 26548 _Software.ID 2 _Software.Name CCPN_v._2.4.1 _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Fogh et al.' . . 26548 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26548 2 'data analysis' 26548 2 'peak picking' 26548 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26548 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26548 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26548 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 26548 1 2 spectrometer_2 Bruker Avance . 850 . . . 26548 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26548 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-13C DARR 10ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 2 '2D 13C-13C DARR 20ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 3 '2D 13C-13C DARR 50ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26548 1 4 '2D 13C-13C DARR 200ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26548 1 5 '2D 15N-13C NCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 6 '3D 15N-13C-13C NCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26548 1 7 '3D 15N-13C-13C NCACX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 8 '3D 15N-13C-13C NCAOCX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 9 '3D 13C-15N-13C CANCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 10 '3D 15N-13C-13C NcoCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 11 '3D 15N-13C-13C CANcoCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 12 '3D 15N-13C-13C NCaCBCX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26548 1 13 '3D 13C-13C-13C CCC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26548 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26548 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 26548 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132912 . . . . . 26548 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26548 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-13C DARR 10ms' . . . 26548 1 2 '2D 13C-13C DARR 20ms' . . . 26548 1 3 '2D 13C-13C DARR 50ms' . . . 26548 1 4 '2D 13C-13C DARR 200ms' . . . 26548 1 5 '2D 15N-13C NCA' . . . 26548 1 6 '3D 15N-13C-13C NCACB' . . . 26548 1 7 '3D 15N-13C-13C NCACX' . . . 26548 1 8 '3D 15N-13C-13C NCAOCX' . . . 26548 1 9 '3D 13C-15N-13C CANCO' . . . 26548 1 10 '3D 15N-13C-13C NcoCACB' . . . 26548 1 11 '3D 15N-13C-13C CANcoCA' . . . 26548 1 12 '3D 15N-13C-13C NCaCBCX' . . . 26548 1 13 '3D 13C-13C-13C CCC' . . . 26548 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 20 20 GLU C C 13 178.621 0.010 . 1 . . . . 14 Glu C . 26548 1 2 . 1 1 20 20 GLU CA C 13 59.498 0.055 . 1 . . . . 14 Glu CA . 26548 1 3 . 1 1 20 20 GLU CB C 13 29.380 0.035 . 1 . . . . 14 Glu CB . 26548 1 4 . 1 1 20 20 GLU CG C 13 36.386 0.000 . 1 . . . . 14 Glu CG . 26548 1 5 . 1 1 20 20 GLU CD C 13 183.475 0.068 . 1 . . . . 14 Glu CD . 26548 1 6 . 1 1 20 20 GLU N N 15 121.541 0.180 . 1 . . . . 14 Glu N . 26548 1 7 . 1 1 21 21 ARG C C 13 177.674 0.054 . 1 . . . . 15 Arg C . 26548 1 8 . 1 1 21 21 ARG CA C 13 60.522 0.028 . 1 . . . . 15 Arg CA . 26548 1 9 . 1 1 21 21 ARG CB C 13 29.406 0.005 . 1 . . . . 15 Arg CB . 26548 1 10 . 1 1 21 21 ARG CG C 13 29.185 0.003 . 1 . . . . 15 Arg CG . 26548 1 11 . 1 1 21 21 ARG CD C 13 43.805 0.058 . 1 . . . . 15 Arg CD . 26548 1 12 . 1 1 21 21 ARG CZ C 13 159.285 0.056 . 1 . . . . 15 Arg CZ . 26548 1 13 . 1 1 21 21 ARG N N 15 117.554 0.115 . 1 . . . . 15 Arg N . 26548 1 14 . 1 1 22 22 ILE C C 13 179.241 0.131 . 1 . . . . 16 Ile C . 26548 1 15 . 1 1 22 22 ILE CA C 13 65.642 0.062 . 1 . . . . 16 Ile CA . 26548 1 16 . 1 1 22 22 ILE CB C 13 38.161 0.160 . 1 . . . . 16 Ile CB . 26548 1 17 . 1 1 22 22 ILE CG1 C 13 29.582 0.088 . 1 . . . . 16 Ile CG1 . 26548 1 18 . 1 1 22 22 ILE CG2 C 13 17.338 0.080 . 1 . . . . 16 Ile CG2 . 26548 1 19 . 1 1 22 22 ILE CD1 C 13 14.302 0.045 . 1 . . . . 16 Ile CD1 . 26548 1 20 . 1 1 22 22 ILE N N 15 119.751 0.174 . 1 . . . . 16 Ile N . 26548 1 21 . 1 1 23 23 VAL C C 13 177.142 0.081 . 1 . . . . 17 Val C . 26548 1 22 . 1 1 23 23 VAL CA C 13 67.298 0.104 . 1 . . . . 17 Val CA . 26548 1 23 . 1 1 23 23 VAL CB C 13 31.624 0.090 . 1 . . . . 17 Val CB . 26548 1 24 . 1 1 23 23 VAL CG1 C 13 21.359 0.075 . 2 . . . . 17 Val CG1 . 26548 1 25 . 1 1 23 23 VAL CG2 C 13 25.318 0.087 . 2 . . . . 17 Val CG2 . 26548 1 26 . 1 1 23 23 VAL N N 15 121.157 0.236 . 1 . . . . 17 Val N . 26548 1 27 . 1 1 24 24 LEU C C 13 178.805 0.104 . 1 . . . . 18 Leu C . 26548 1 28 . 1 1 24 24 LEU CA C 13 57.800 0.069 . 1 . . . . 18 Leu CA . 26548 1 29 . 1 1 24 24 LEU CB C 13 40.578 0.088 . 1 . . . . 18 Leu CB . 26548 1 30 . 1 1 24 24 LEU CG C 13 26.165 0.113 . 1 . . . . 18 Leu CG . 26548 1 31 . 1 1 24 24 LEU CD1 C 13 21.690 0.053 . 2 . . . . 18 Leu CD1 . 26548 1 32 . 1 1 24 24 LEU CD2 C 13 23.573 0.035 . 2 . . . . 18 Leu CD2 . 26548 1 33 . 1 1 24 24 LEU N N 15 117.813 0.204 . 1 . . . . 18 Leu N . 26548 1 34 . 1 1 25 25 SER C C 13 177.764 0.011 . 1 . . . . 19 Ser C . 26548 1 35 . 1 1 25 25 SER CA C 13 60.952 0.050 . 1 . . . . 19 Ser CA . 26548 1 36 . 1 1 25 25 SER CB C 13 63.210 0.085 . 1 . . . . 19 Ser CB . 26548 1 37 . 1 1 25 25 SER N N 15 114.916 0.139 . 1 . . . . 19 Ser N . 26548 1 38 . 1 1 26 26 GLY C C 13 176.446 0.021 . 1 . . . . 20 Gly C . 26548 1 39 . 1 1 26 26 GLY CA C 13 47.031 0.072 . 1 . . . . 20 Gly CA . 26548 1 40 . 1 1 26 26 GLY N N 15 107.978 0.107 . 1 . . . . 20 Gly N . 26548 1 41 . 1 1 27 27 ILE C C 13 177.123 0.089 . 1 . . . . 21 Ile C . 26548 1 42 . 1 1 27 27 ILE CA C 13 63.410 0.061 . 1 . . . . 21 Ile CA . 26548 1 43 . 1 1 27 27 ILE CB C 13 38.128 0.074 . 1 . . . . 21 Ile CB . 26548 1 44 . 1 1 27 27 ILE CG1 C 13 28.519 0.051 . 1 . . . . 21 Ile CG1 . 26548 1 45 . 1 1 27 27 ILE CG2 C 13 18.453 0.073 . 1 . . . . 21 Ile CG2 . 26548 1 46 . 1 1 27 27 ILE CD1 C 13 14.835 0.036 . 1 . . . . 21 Ile CD1 . 26548 1 47 . 1 1 27 27 ILE N N 15 121.161 0.120 . 1 . . . . 21 Ile N . 26548 1 48 . 1 1 28 28 VAL C C 13 177.418 0.085 . 1 . . . . 22 Val C . 26548 1 49 . 1 1 28 28 VAL CA C 13 66.449 0.066 . 1 . . . . 22 Val CA . 26548 1 50 . 1 1 28 28 VAL CB C 13 31.287 0.119 . 1 . . . . 22 Val CB . 26548 1 51 . 1 1 28 28 VAL CG1 C 13 23.334 0.034 . 2 . . . . 22 Val CG1 . 26548 1 52 . 1 1 28 28 VAL CG2 C 13 21.994 0.024 . 2 . . . . 22 Val CG2 . 26548 1 53 . 1 1 28 28 VAL N N 15 122.228 0.147 . 1 . . . . 22 Val N . 26548 1 54 . 1 1 29 29 LEU C C 13 177.014 0.081 . 1 . . . . 23 Leu C . 26548 1 55 . 1 1 29 29 LEU CA C 13 56.804 0.053 . 1 . . . . 23 Leu CA . 26548 1 56 . 1 1 29 29 LEU CB C 13 42.047 0.103 . 1 . . . . 23 Leu CB . 26548 1 57 . 1 1 29 29 LEU CG C 13 27.189 0.094 . 1 . . . . 23 Leu CG . 26548 1 58 . 1 1 29 29 LEU CD1 C 13 24.368 0.000 . 2 . . . . 23 Leu CD1 . 26548 1 59 . 1 1 29 29 LEU CD2 C 13 23.641 0.000 . 2 . . . . 23 Leu CD2 . 26548 1 60 . 1 1 29 29 LEU N N 15 117.244 0.157 . 1 . . . . 23 Leu N . 26548 1 61 . 1 1 30 30 ALA C C 13 175.417 0.064 . 1 . . . . 24 Ala C . 26548 1 62 . 1 1 30 30 ALA CA C 13 50.133 0.077 . 1 . . . . 24 Ala CA . 26548 1 63 . 1 1 30 30 ALA CB C 13 18.728 0.089 . 1 . . . . 24 Ala CB . 26548 1 64 . 1 1 30 30 ALA N N 15 124.028 0.088 . 1 . . . . 24 Ala N . 26548 1 65 . 1 1 31 31 ASN C C 13 176.876 0.077 . 1 . . . . 25 Asn C . 26548 1 66 . 1 1 31 31 ASN CA C 13 56.027 0.053 . 1 . . . . 25 Asn CA . 26548 1 67 . 1 1 31 31 ASN CB C 13 38.844 0.062 . 1 . . . . 25 Asn CB . 26548 1 68 . 1 1 31 31 ASN CG C 13 176.760 0.010 . 1 . . . . 25 Asn CG . 26548 1 69 . 1 1 31 31 ASN N N 15 121.528 0.170 . 1 . . . . 25 Asn N . 26548 1 70 . 1 1 32 32 HIS C C 13 177.542 0.020 . 1 . . . . 26 His C . 26548 1 71 . 1 1 32 32 HIS CA C 13 58.216 0.101 . 1 . . . . 26 His CA . 26548 1 72 . 1 1 32 32 HIS CB C 13 29.082 0.075 . 1 . . . . 26 His CB . 26548 1 73 . 1 1 32 32 HIS CG C 13 134.992 0.020 . 1 . . . . 26 His CG . 26548 1 74 . 1 1 32 32 HIS CD2 C 13 119.582 0.070 . 1 . . . . 26 His CD2 . 26548 1 75 . 1 1 32 32 HIS N N 15 114.332 0.160 . 1 . . . . 26 His N . 26548 1 76 . 1 1 33 33 LYS C C 13 177.565 0.034 . 1 . . . . 27 Lys C . 26548 1 77 . 1 1 33 33 LYS CA C 13 57.826 0.086 . 1 . . . . 27 Lys CA . 26548 1 78 . 1 1 33 33 LYS CB C 13 32.383 0.084 . 1 . . . . 27 Lys CB . 26548 1 79 . 1 1 33 33 LYS CG C 13 26.324 0.139 . 1 . . . . 27 Lys CG . 26548 1 80 . 1 1 33 33 LYS CD C 13 29.364 0.047 . 1 . . . . 27 Lys CD . 26548 1 81 . 1 1 33 33 LYS CE C 13 42.078 0.009 . 1 . . . . 27 Lys CE . 26548 1 82 . 1 1 33 33 LYS N N 15 120.063 0.073 . 1 . . . . 27 Lys N . 26548 1 83 . 1 1 34 34 ILE C C 13 175.823 0.054 . 1 . . . . 28 Ile C . 26548 1 84 . 1 1 34 34 ILE CA C 13 65.286 0.103 . 1 . . . . 28 Ile CA . 26548 1 85 . 1 1 34 34 ILE CB C 13 37.549 0.051 . 1 . . . . 28 Ile CB . 26548 1 86 . 1 1 34 34 ILE CG1 C 13 30.936 0.061 . 1 . . . . 28 Ile CG1 . 26548 1 87 . 1 1 34 34 ILE CG2 C 13 15.128 0.004 . 1 . . . . 28 Ile CG2 . 26548 1 88 . 1 1 34 34 ILE CD1 C 13 16.079 0.030 . 1 . . . . 28 Ile CD1 . 26548 1 89 . 1 1 34 34 ILE N N 15 119.248 0.204 . 1 . . . . 28 Ile N . 26548 1 90 . 1 1 35 35 GLU C C 13 179.084 0.085 . 1 . . . . 29 Glu C . 26548 1 91 . 1 1 35 35 GLU CA C 13 59.464 0.108 . 1 . . . . 29 Glu CA . 26548 1 92 . 1 1 35 35 GLU CB C 13 29.190 0.058 . 1 . . . . 29 Glu CB . 26548 1 93 . 1 1 35 35 GLU CG C 13 36.410 0.000 . 1 . . . . 29 Glu CG . 26548 1 94 . 1 1 35 35 GLU CD C 13 183.107 0.000 . 1 . . . . 29 Glu CD . 26548 1 95 . 1 1 35 35 GLU N N 15 120.901 0.120 . 1 . . . . 29 Glu N . 26548 1 96 . 1 1 36 36 GLU C C 13 180.349 0.097 . 1 . . . . 30 Glu C . 26548 1 97 . 1 1 36 36 GLU CA C 13 58.827 0.068 . 1 . . . . 30 Glu CA . 26548 1 98 . 1 1 36 36 GLU CB C 13 29.278 0.075 . 1 . . . . 30 Glu CB . 26548 1 99 . 1 1 36 36 GLU CG C 13 36.273 0.057 . 1 . . . . 30 Glu CG . 26548 1 100 . 1 1 36 36 GLU CD C 13 183.463 0.004 . 1 . . . . 30 Glu CD . 26548 1 101 . 1 1 36 36 GLU N N 15 120.299 0.151 . 1 . . . . 30 Glu N . 26548 1 102 . 1 1 37 37 VAL C C 13 178.483 0.076 . 1 . . . . 31 Val C . 26548 1 103 . 1 1 37 37 VAL CA C 13 66.921 0.089 . 1 . . . . 31 Val CA . 26548 1 104 . 1 1 37 37 VAL CB C 13 31.886 0.064 . 1 . . . . 31 Val CB . 26548 1 105 . 1 1 37 37 VAL CG1 C 13 22.921 0.096 . 1 . . . . 31 Val CG1 . 26548 1 106 . 1 1 37 37 VAL N N 15 120.426 0.087 . 1 . . . . 31 Val N . 26548 1 107 . 1 1 38 38 HIS C C 13 174.937 0.087 . 1 . . . . 32 His C . 26548 1 108 . 1 1 38 38 HIS CA C 13 54.374 0.050 . 1 . . . . 32 His CA . 26548 1 109 . 1 1 38 38 HIS CB C 13 29.469 0.043 . 1 . . . . 32 His CB . 26548 1 110 . 1 1 38 38 HIS CG C 13 131.174 0.056 . 1 . . . . 32 His CG . 26548 1 111 . 1 1 38 38 HIS CD2 C 13 121.835 0.066 . 1 . . . . 32 His CD2 . 26548 1 112 . 1 1 38 38 HIS CE1 C 13 136.210 0.000 . 1 . . . . 32 His CE1 . 26548 1 113 . 1 1 38 38 HIS N N 15 118.728 0.062 . 1 . . . . 32 His N . 26548 1 114 . 1 1 39 39 SER C C 13 174.036 0.087 . 1 . . . . 33 Ser C . 26548 1 115 . 1 1 39 39 SER CA C 13 61.067 0.041 . 1 . . . . 33 Ser CA . 26548 1 116 . 1 1 39 39 SER CB C 13 63.002 0.052 . 1 . . . . 33 Ser CB . 26548 1 117 . 1 1 39 39 SER N N 15 113.222 0.117 . 1 . . . . 33 Ser N . 26548 1 118 . 1 1 40 40 VAL C C 13 174.915 0.036 . 1 . . . . 34 Val C . 26548 1 119 . 1 1 40 40 VAL CA C 13 63.592 0.047 . 1 . . . . 34 Val CA . 26548 1 120 . 1 1 40 40 VAL CB C 13 34.711 0.056 . 1 . . . . 34 Val CB . 26548 1 121 . 1 1 40 40 VAL CG1 C 13 21.973 0.115 . 2 . . . . 34 Val CG1 . 26548 1 122 . 1 1 40 40 VAL CG2 C 13 21.326 0.080 . 2 . . . . 34 Val CG2 . 26548 1 123 . 1 1 40 40 VAL N N 15 118.589 0.087 . 1 . . . . 34 Val N . 26548 1 124 . 1 1 41 41 LEU C C 13 175.758 0.069 . 1 . . . . 35 Leu C . 26548 1 125 . 1 1 41 41 LEU CA C 13 53.476 0.061 . 1 . . . . 35 Leu CA . 26548 1 126 . 1 1 41 41 LEU CB C 13 45.036 0.074 . 1 . . . . 35 Leu CB . 26548 1 127 . 1 1 41 41 LEU CG C 13 26.157 0.076 . 1 . . . . 35 Leu CG . 26548 1 128 . 1 1 41 41 LEU CD1 C 13 23.271 0.053 . 1 . . . . 35 Leu CD1 . 26548 1 129 . 1 1 41 41 LEU N N 15 117.725 0.144 . 1 . . . . 35 Leu N . 26548 1 130 . 1 1 42 42 GLU C C 13 176.795 0.046 . 1 . . . . 36 Glu C . 26548 1 131 . 1 1 42 42 GLU CA C 13 53.257 0.054 . 1 . . . . 36 Glu CA . 26548 1 132 . 1 1 42 42 GLU CB C 13 30.475 0.072 . 1 . . . . 36 Glu CB . 26548 1 133 . 1 1 42 42 GLU CG C 13 35.236 0.031 . 1 . . . . 36 Glu CG . 26548 1 134 . 1 1 42 42 GLU CD C 13 184.237 0.005 . 1 . . . . 36 Glu CD . 26548 1 135 . 1 1 42 42 GLU N N 15 118.233 0.077 . 1 . . . . 36 Glu N . 26548 1 136 . 1 1 43 43 PRO C C 13 178.106 0.089 . 1 . . . . 37 Pro C . 26548 1 137 . 1 1 43 43 PRO CA C 13 67.237 0.103 . 1 . . . . 37 Pro CA . 26548 1 138 . 1 1 43 43 PRO CB C 13 31.514 0.072 . 1 . . . . 37 Pro CB . 26548 1 139 . 1 1 43 43 PRO CG C 13 28.690 0.000 . 1 . . . . 37 Pro CG . 26548 1 140 . 1 1 43 43 PRO CD C 13 50.332 0.058 . 1 . . . . 37 Pro CD . 26548 1 141 . 1 1 43 43 PRO N N 15 134.820 0.116 . 1 . . . . 37 Pro N . 26548 1 142 . 1 1 44 44 SER C C 13 175.427 0.089 . 1 . . . . 38 Ser C . 26548 1 143 . 1 1 44 44 SER CA C 13 59.759 0.047 . 1 . . . . 38 Ser CA . 26548 1 144 . 1 1 44 44 SER CB C 13 62.718 0.057 . 1 . . . . 38 Ser CB . 26548 1 145 . 1 1 44 44 SER N N 15 107.867 0.098 . 1 . . . . 38 Ser N . 26548 1 146 . 1 1 45 45 ASP C C 13 174.938 0.115 . 1 . . . . 39 Asp C . 26548 1 147 . 1 1 45 45 ASP CA C 13 56.548 0.083 . 1 . . . . 39 Asp CA . 26548 1 148 . 1 1 45 45 ASP CB C 13 43.108 0.067 . 1 . . . . 39 Asp CB . 26548 1 149 . 1 1 45 45 ASP CG C 13 179.819 0.021 . 1 . . . . 39 Asp CG . 26548 1 150 . 1 1 45 45 ASP N N 15 120.919 0.081 . 1 . . . . 39 Asp N . 26548 1 151 . 1 1 46 46 PHE C C 13 176.773 0.154 . 1 . . . . 40 Phe C . 26548 1 152 . 1 1 46 46 PHE CA C 13 58.753 0.064 . 1 . . . . 40 Phe CA . 26548 1 153 . 1 1 46 46 PHE CB C 13 37.762 0.092 . 1 . . . . 40 Phe CB . 26548 1 154 . 1 1 46 46 PHE CG C 13 141.494 0.045 . 1 . . . . 40 Phe CG . 26548 1 155 . 1 1 46 46 PHE CD1 C 13 131.383 0.116 . 1 . . . . 40 Phe CD1 . 26548 1 156 . 1 1 46 46 PHE CD2 C 13 131.383 0.116 . 1 . . . . 40 Phe CD2 . 26548 1 157 . 1 1 46 46 PHE CE1 C 13 130.264 0.015 . 1 . . . . 40 Phe CE1 . 26548 1 158 . 1 1 46 46 PHE CE2 C 13 130.264 0.015 . 1 . . . . 40 Phe CE2 . 26548 1 159 . 1 1 46 46 PHE N N 15 116.421 0.236 . 1 . . . . 40 Phe N . 26548 1 160 . 1 1 47 47 TYR CA C 13 59.228 0.024 . 1 . . . . 41 Tyr CA . 26548 1 161 . 1 1 47 47 TYR N N 15 131.379 0.175 . 1 . . . . 41 Tyr N . 26548 1 162 . 1 1 48 48 TYR C C 13 174.810 0.000 . 1 . . . . 42 Tyr C . 26548 1 163 . 1 1 49 49 PRO C C 13 175.341 0.102 . 1 . . . . 43 Pro C . 26548 1 164 . 1 1 49 49 PRO CA C 13 66.490 0.074 . 1 . . . . 43 Pro CA . 26548 1 165 . 1 1 49 49 PRO CB C 13 29.114 0.074 . 1 . . . . 43 Pro CB . 26548 1 166 . 1 1 49 49 PRO CG C 13 27.907 0.041 . 1 . . . . 43 Pro CG . 26548 1 167 . 1 1 49 49 PRO CD C 13 50.764 0.096 . 1 . . . . 43 Pro CD . 26548 1 168 . 1 1 49 49 PRO N N 15 141.526 0.116 . 1 . . . . 43 Pro N . 26548 1 169 . 1 1 50 50 PRO C C 13 177.877 0.051 . 1 . . . . 44 Pro C . 26548 1 170 . 1 1 50 50 PRO CA C 13 65.878 0.075 . 1 . . . . 44 Pro CA . 26548 1 171 . 1 1 50 50 PRO CB C 13 32.023 0.078 . 1 . . . . 44 Pro CB . 26548 1 172 . 1 1 50 50 PRO CG C 13 28.956 0.077 . 1 . . . . 44 Pro CG . 26548 1 173 . 1 1 50 50 PRO CD C 13 48.785 0.092 . 1 . . . . 44 Pro CD . 26548 1 174 . 1 1 50 50 PRO N N 15 134.163 0.176 . 1 . . . . 44 Pro N . 26548 1 175 . 1 1 51 51 ASN C C 13 177.181 0.079 . 1 . . . . 45 Asn C . 26548 1 176 . 1 1 51 51 ASN CA C 13 54.368 0.052 . 1 . . . . 45 Asn CA . 26548 1 177 . 1 1 51 51 ASN CB C 13 37.468 0.111 . 1 . . . . 45 Asn CB . 26548 1 178 . 1 1 51 51 ASN CG C 13 173.511 0.034 . 1 . . . . 45 Asn CG . 26548 1 179 . 1 1 51 51 ASN N N 15 113.256 0.168 . 1 . . . . 45 Asn N . 26548 1 180 . 1 1 52 52 GLY C C 13 175.755 0.043 . 1 . . . . 46 Gly C . 26548 1 181 . 1 1 52 52 GLY CA C 13 47.592 0.043 . 1 . . . . 46 Gly CA . 26548 1 182 . 1 1 52 52 GLY N N 15 107.449 0.125 . 1 . . . . 46 Gly N . 26548 1 183 . 1 1 53 53 LEU C C 13 178.340 0.072 . 1 . . . . 47 Leu C . 26548 1 184 . 1 1 53 53 LEU CA C 13 57.195 0.059 . 1 . . . . 47 Leu CA . 26548 1 185 . 1 1 53 53 LEU CB C 13 41.285 0.079 . 1 . . . . 47 Leu CB . 26548 1 186 . 1 1 53 53 LEU CG C 13 27.086 0.051 . 1 . . . . 47 Leu CG . 26548 1 187 . 1 1 53 53 LEU CD1 C 13 24.624 0.000 . 1 . . . . 47 Leu CD1 . 26548 1 188 . 1 1 53 53 LEU CD2 C 13 24.624 0.000 . 1 . . . . 47 Leu CD2 . 26548 1 189 . 1 1 53 53 LEU N N 15 121.966 0.112 . 1 . . . . 47 Leu N . 26548 1 190 . 1 1 54 54 PHE C C 13 176.913 0.073 . 1 . . . . 48 Phe C . 26548 1 191 . 1 1 54 54 PHE CA C 13 61.808 0.072 . 1 . . . . 48 Phe CA . 26548 1 192 . 1 1 54 54 PHE CB C 13 38.829 0.072 . 1 . . . . 48 Phe CB . 26548 1 193 . 1 1 54 54 PHE CG C 13 138.279 0.000 . 1 . . . . 48 Phe CG . 26548 1 194 . 1 1 54 54 PHE CD1 C 13 132.322 0.000 . 1 . . . . 48 Phe CD1 . 26548 1 195 . 1 1 54 54 PHE CD2 C 13 132.322 0.000 . 1 . . . . 48 Phe CD2 . 26548 1 196 . 1 1 54 54 PHE N N 15 120.233 0.070 . 1 . . . . 48 Phe N . 26548 1 197 . 1 1 55 55 PHE C C 13 175.868 0.044 . 1 . . . . 49 Phe C . 26548 1 198 . 1 1 55 55 PHE CA C 13 60.518 0.086 . 1 . . . . 49 Phe CA . 26548 1 199 . 1 1 55 55 PHE CB C 13 38.893 0.060 . 1 . . . . 49 Phe CB . 26548 1 200 . 1 1 55 55 PHE CG C 13 139.036 0.039 . 1 . . . . 49 Phe CG . 26548 1 201 . 1 1 55 55 PHE CD1 C 13 130.893 0.049 . 1 . . . . 49 Phe CD1 . 26548 1 202 . 1 1 55 55 PHE CD2 C 13 130.893 0.049 . 1 . . . . 49 Phe CD2 . 26548 1 203 . 1 1 55 55 PHE CE1 C 13 128.610 0.000 . 1 . . . . 49 Phe CE1 . 26548 1 204 . 1 1 55 55 PHE CE2 C 13 128.610 0.000 . 1 . . . . 49 Phe CE2 . 26548 1 205 . 1 1 55 55 PHE N N 15 118.163 0.199 . 1 . . . . 49 Phe N . 26548 1 206 . 1 1 56 56 GLU C C 13 179.357 0.095 . 1 . . . . 50 Glu C . 26548 1 207 . 1 1 56 56 GLU CA C 13 60.219 0.083 . 1 . . . . 50 Glu CA . 26548 1 208 . 1 1 56 56 GLU CB C 13 29.917 0.085 . 1 . . . . 50 Glu CB . 26548 1 209 . 1 1 56 56 GLU CG C 13 36.550 0.049 . 1 . . . . 50 Glu CG . 26548 1 210 . 1 1 56 56 GLU CD C 13 182.449 0.000 . 1 . . . . 50 Glu CD . 26548 1 211 . 1 1 56 56 GLU N N 15 118.432 0.073 . 1 . . . . 50 Glu N . 26548 1 212 . 1 1 57 57 ILE C C 13 177.591 0.051 . 1 . . . . 51 Ile C . 26548 1 213 . 1 1 57 57 ILE CA C 13 64.854 0.103 . 1 . . . . 51 Ile CA . 26548 1 214 . 1 1 57 57 ILE CB C 13 37.725 0.083 . 1 . . . . 51 Ile CB . 26548 1 215 . 1 1 57 57 ILE CG1 C 13 28.428 0.054 . 1 . . . . 51 Ile CG1 . 26548 1 216 . 1 1 57 57 ILE CG2 C 13 18.481 0.057 . 1 . . . . 51 Ile CG2 . 26548 1 217 . 1 1 57 57 ILE CD1 C 13 14.110 0.091 . 1 . . . . 51 Ile CD1 . 26548 1 218 . 1 1 57 57 ILE N N 15 120.251 0.201 . 1 . . . . 51 Ile N . 26548 1 219 . 1 1 58 58 ALA C C 13 178.784 0.071 . 1 . . . . 52 Ala C . 26548 1 220 . 1 1 58 58 ALA CA C 13 55.277 0.038 . 1 . . . . 52 Ala CA . 26548 1 221 . 1 1 58 58 ALA CB C 13 17.541 0.071 . 1 . . . . 52 Ala CB . 26548 1 222 . 1 1 58 58 ALA N N 15 122.554 0.041 . 1 . . . . 52 Ala N . 26548 1 223 . 1 1 59 59 LEU C C 13 179.892 0.038 . 1 . . . . 53 Leu C . 26548 1 224 . 1 1 59 59 LEU CA C 13 57.638 0.049 . 1 . . . . 53 Leu CA . 26548 1 225 . 1 1 59 59 LEU CB C 13 41.402 0.058 . 1 . . . . 53 Leu CB . 26548 1 226 . 1 1 59 59 LEU CG C 13 25.440 0.035 . 1 . . . . 53 Leu CG . 26548 1 227 . 1 1 59 59 LEU CD1 C 13 24.713 0.017 . 1 . . . . 53 Leu CD1 . 26548 1 228 . 1 1 59 59 LEU N N 15 117.452 0.101 . 1 . . . . 53 Leu N . 26548 1 229 . 1 1 60 60 LYS C C 13 179.069 0.081 . 1 . . . . 54 Lys C . 26548 1 230 . 1 1 60 60 LYS CA C 13 58.770 0.036 . 1 . . . . 54 Lys CA . 26548 1 231 . 1 1 60 60 LYS CB C 13 31.752 0.040 . 1 . . . . 54 Lys CB . 26548 1 232 . 1 1 60 60 LYS CG C 13 24.739 0.016 . 1 . . . . 54 Lys CG . 26548 1 233 . 1 1 60 60 LYS CE C 13 41.465 0.013 . 1 . . . . 54 Lys CE . 26548 1 234 . 1 1 60 60 LYS N N 15 121.294 0.125 . 1 . . . . 54 Lys N . 26548 1 235 . 1 1 61 61 LEU C C 13 178.976 0.190 . 1 . . . . 55 Leu C . 26548 1 236 . 1 1 61 61 LEU CA C 13 57.856 0.064 . 1 . . . . 55 Leu CA . 26548 1 237 . 1 1 61 61 LEU CB C 13 40.551 0.100 . 1 . . . . 55 Leu CB . 26548 1 238 . 1 1 61 61 LEU CG C 13 27.114 0.107 . 1 . . . . 55 Leu CG . 26548 1 239 . 1 1 61 61 LEU CD1 C 13 23.628 0.035 . 1 . . . . 55 Leu CD1 . 26548 1 240 . 1 1 61 61 LEU N N 15 119.648 0.126 . 1 . . . . 55 Leu N . 26548 1 241 . 1 1 62 62 HIS C C 13 179.361 0.084 . 1 . . . . 56 His C . 26548 1 242 . 1 1 62 62 HIS CA C 13 59.459 0.058 . 1 . . . . 56 His CA . 26548 1 243 . 1 1 62 62 HIS CB C 13 29.798 0.064 . 1 . . . . 56 His CB . 26548 1 244 . 1 1 62 62 HIS CG C 13 132.681 0.081 . 1 . . . . 56 His CG . 26548 1 245 . 1 1 62 62 HIS CD2 C 13 120.099 0.037 . 1 . . . . 56 His CD2 . 26548 1 246 . 1 1 62 62 HIS N N 15 117.872 0.184 . 1 . . . . 56 His N . 26548 1 247 . 1 1 63 63 GLU C C 13 177.607 0.071 . 1 . . . . 57 Glu C . 26548 1 248 . 1 1 63 63 GLU CA C 13 58.714 0.043 . 1 . . . . 57 Glu CA . 26548 1 249 . 1 1 63 63 GLU CB C 13 29.390 0.036 . 1 . . . . 57 Glu CB . 26548 1 250 . 1 1 63 63 GLU CG C 13 36.245 0.124 . 1 . . . . 57 Glu CG . 26548 1 251 . 1 1 63 63 GLU N N 15 120.335 0.197 . 1 . . . . 57 Glu N . 26548 1 252 . 1 1 64 64 GLU C C 13 174.991 0.097 . 1 . . . . 58 Glu C . 26548 1 253 . 1 1 64 64 GLU CA C 13 55.367 0.059 . 1 . . . . 58 Glu CA . 26548 1 254 . 1 1 64 64 GLU CB C 13 29.456 0.046 . 1 . . . . 58 Glu CB . 26548 1 255 . 1 1 64 64 GLU CG C 13 36.333 0.058 . 1 . . . . 58 Glu CG . 26548 1 256 . 1 1 64 64 GLU CD C 13 183.796 0.010 . 1 . . . . 58 Glu CD . 26548 1 257 . 1 1 64 64 GLU N N 15 116.933 0.077 . 1 . . . . 58 Glu N . 26548 1 258 . 1 1 65 65 ASP C C 13 174.888 0.121 . 1 . . . . 59 Asp C . 26548 1 259 . 1 1 65 65 ASP CA C 13 55.239 0.052 . 1 . . . . 59 Asp CA . 26548 1 260 . 1 1 65 65 ASP CB C 13 39.273 0.083 . 1 . . . . 59 Asp CB . 26548 1 261 . 1 1 65 65 ASP CG C 13 181.795 0.064 . 1 . . . . 59 Asp CG . 26548 1 262 . 1 1 65 65 ASP N N 15 117.251 0.095 . 1 . . . . 59 Asp N . 26548 1 263 . 1 1 66 66 CYS C C 13 171.449 0.080 . 1 . . . . 60 Cys C . 26548 1 264 . 1 1 66 66 CYS CA C 13 56.359 0.065 . 1 . . . . 60 Cys CA . 26548 1 265 . 1 1 66 66 CYS CB C 13 28.774 0.056 . 1 . . . . 60 Cys CB . 26548 1 266 . 1 1 66 66 CYS N N 15 117.409 0.185 . 1 . . . . 60 Cys N . 26548 1 267 . 1 1 67 67 PRO C C 13 173.549 0.051 . 1 . . . . 61 Pro C . 26548 1 268 . 1 1 67 67 PRO CA C 13 62.471 0.074 . 1 . . . . 61 Pro CA . 26548 1 269 . 1 1 67 67 PRO CB C 13 32.053 0.051 . 1 . . . . 61 Pro CB . 26548 1 270 . 1 1 67 67 PRO CG C 13 27.537 0.059 . 1 . . . . 61 Pro CG . 26548 1 271 . 1 1 67 67 PRO CD C 13 50.176 0.064 . 1 . . . . 61 Pro CD . 26548 1 272 . 1 1 67 67 PRO N N 15 135.509 0.116 . 1 . . . . 61 Pro N . 26548 1 273 . 1 1 68 68 ILE C C 13 174.108 0.102 . 1 . . . . 62 Ile C . 26548 1 274 . 1 1 68 68 ILE CA C 13 60.190 0.055 . 1 . . . . 62 Ile CA . 26548 1 275 . 1 1 68 68 ILE CB C 13 37.312 0.075 . 1 . . . . 62 Ile CB . 26548 1 276 . 1 1 68 68 ILE CG1 C 13 27.426 0.049 . 1 . . . . 62 Ile CG1 . 26548 1 277 . 1 1 68 68 ILE CG2 C 13 19.081 0.035 . 1 . . . . 62 Ile CG2 . 26548 1 278 . 1 1 68 68 ILE CD1 C 13 15.749 0.043 . 1 . . . . 62 Ile CD1 . 26548 1 279 . 1 1 68 68 ILE N N 15 118.142 0.088 . 1 . . . . 62 Ile N . 26548 1 280 . 1 1 69 69 ASP C C 13 174.819 0.089 . 1 . . . . 63 Asp C . 26548 1 281 . 1 1 69 69 ASP CA C 13 51.498 0.073 . 1 . . . . 63 Asp CA . 26548 1 282 . 1 1 69 69 ASP CB C 13 42.241 0.067 . 1 . . . . 63 Asp CB . 26548 1 283 . 1 1 69 69 ASP CG C 13 177.399 0.037 . 1 . . . . 63 Asp CG . 26548 1 284 . 1 1 69 69 ASP N N 15 121.776 0.133 . 1 . . . . 63 Asp N . 26548 1 285 . 1 1 70 70 GLU C C 13 176.961 0.079 . 1 . . . . 64 Glu C . 26548 1 286 . 1 1 70 70 GLU CA C 13 60.330 0.072 . 1 . . . . 64 Glu CA . 26548 1 287 . 1 1 70 70 GLU CB C 13 28.486 0.040 . 1 . . . . 64 Glu CB . 26548 1 288 . 1 1 70 70 GLU CG C 13 35.512 0.094 . 1 . . . . 64 Glu CG . 26548 1 289 . 1 1 70 70 GLU CD C 13 182.180 0.000 . 1 . . . . 64 Glu CD . 26548 1 290 . 1 1 70 70 GLU N N 15 118.687 0.165 . 1 . . . . 64 Glu N . 26548 1 291 . 1 1 71 71 ASN C C 13 178.023 0.063 . 1 . . . . 65 Asn C . 26548 1 292 . 1 1 71 71 ASN CA C 13 55.992 0.053 . 1 . . . . 65 Asn CA . 26548 1 293 . 1 1 71 71 ASN CB C 13 38.322 0.065 . 1 . . . . 65 Asn CB . 26548 1 294 . 1 1 71 71 ASN CG C 13 176.108 0.021 . 1 . . . . 65 Asn CG . 26548 1 295 . 1 1 71 71 ASN N N 15 115.869 0.142 . 1 . . . . 65 Asn N . 26548 1 296 . 1 1 72 72 PHE C C 13 178.626 0.080 . 1 . . . . 66 Phe C . 26548 1 297 . 1 1 72 72 PHE CA C 13 63.078 0.085 . 1 . . . . 66 Phe CA . 26548 1 298 . 1 1 72 72 PHE CB C 13 39.019 0.036 . 1 . . . . 66 Phe CB . 26548 1 299 . 1 1 72 72 PHE CG C 13 141.932 0.085 . 1 . . . . 66 Phe CG . 26548 1 300 . 1 1 72 72 PHE CD1 C 13 131.526 0.045 . 1 . . . . 66 Phe CD1 . 26548 1 301 . 1 1 72 72 PHE CD2 C 13 131.526 0.045 . 1 . . . . 66 Phe CD2 . 26548 1 302 . 1 1 72 72 PHE N N 15 119.532 0.112 . 1 . . . . 66 Phe N . 26548 1 303 . 1 1 73 73 ILE C C 13 177.216 0.075 . 1 . . . . 67 Ile C . 26548 1 304 . 1 1 73 73 ILE CA C 13 63.173 0.052 . 1 . . . . 67 Ile CA . 26548 1 305 . 1 1 73 73 ILE CB C 13 35.928 0.049 . 1 . . . . 67 Ile CB . 26548 1 306 . 1 1 73 73 ILE CG1 C 13 27.586 0.061 . 1 . . . . 67 Ile CG1 . 26548 1 307 . 1 1 73 73 ILE CG2 C 13 16.302 0.031 . 1 . . . . 67 Ile CG2 . 26548 1 308 . 1 1 73 73 ILE CD1 C 13 10.198 0.028 . 1 . . . . 67 Ile CD1 . 26548 1 309 . 1 1 73 73 ILE N N 15 119.550 0.073 . 1 . . . . 67 Ile N . 26548 1 310 . 1 1 74 74 ARG C C 13 179.741 0.084 . 1 . . . . 68 Arg C . 26548 1 311 . 1 1 74 74 ARG CA C 13 60.286 0.059 . 1 . . . . 68 Arg CA . 26548 1 312 . 1 1 74 74 ARG CB C 13 29.888 0.083 . 1 . . . . 68 Arg CB . 26548 1 313 . 1 1 74 74 ARG CG C 13 28.449 0.045 . 1 . . . . 68 Arg CG . 26548 1 314 . 1 1 74 74 ARG CD C 13 42.964 0.069 . 1 . . . . 68 Arg CD . 26548 1 315 . 1 1 74 74 ARG CZ C 13 160.483 0.030 . 1 . . . . 68 Arg CZ . 26548 1 316 . 1 1 74 74 ARG N N 15 115.011 0.117 . 1 . . . . 68 Arg N . 26548 1 317 . 1 1 75 75 GLN C C 13 178.009 0.005 . 1 . . . . 69 Gln C . 26548 1 318 . 1 1 75 75 GLN CA C 13 58.536 0.071 . 1 . . . . 69 Gln CA . 26548 1 319 . 1 1 75 75 GLN CB C 13 29.458 0.045 . 1 . . . . 69 Gln CB . 26548 1 320 . 1 1 75 75 GLN CG C 13 34.155 0.052 . 1 . . . . 69 Gln CG . 26548 1 321 . 1 1 75 75 GLN N N 15 116.957 0.141 . 1 . . . . 69 Gln N . 26548 1 322 . 1 1 76 76 LYS C C 13 175.796 0.054 . 1 . . . . 70 Lys C . 26548 1 323 . 1 1 76 76 LYS CA C 13 54.514 0.120 . 1 . . . . 70 Lys CA . 26548 1 324 . 1 1 76 76 LYS CB C 13 32.372 0.068 . 1 . . . . 70 Lys CB . 26548 1 325 . 1 1 76 76 LYS CG C 13 25.436 0.047 . 1 . . . . 70 Lys CG . 26548 1 326 . 1 1 76 76 LYS CD C 13 28.492 0.000 . 1 . . . . 70 Lys CD . 26548 1 327 . 1 1 76 76 LYS N N 15 116.605 0.166 . 1 . . . . 70 Lys N . 26548 1 328 . 1 1 77 77 MET C C 13 173.690 0.030 . 1 . . . . 71 Met C . 26548 1 329 . 1 1 77 77 MET CA C 13 53.791 0.084 . 1 . . . . 71 Met CA . 26548 1 330 . 1 1 77 77 MET CB C 13 32.470 0.049 . 1 . . . . 71 Met CB . 26548 1 331 . 1 1 77 77 MET CG C 13 32.086 0.000 . 1 . . . . 71 Met CG . 26548 1 332 . 1 1 77 77 MET N N 15 121.808 0.165 . 1 . . . . 71 Met N . 26548 1 333 . 1 1 83 83 ILE C C 13 175.227 0.047 . 1 . . . . 77 Ile C . 26548 1 334 . 1 1 83 83 ILE CA C 13 61.033 0.123 . 1 . . . . 77 Ile CA . 26548 1 335 . 1 1 83 83 ILE CB C 13 39.542 0.066 . 1 . . . . 77 Ile CB . 26548 1 336 . 1 1 83 83 ILE CG2 C 13 18.065 0.002 . 1 . . . . 77 Ile CG2 . 26548 1 337 . 1 1 83 83 ILE N N 15 123.692 0.046 . 1 . . . . 77 Ile N . 26548 1 338 . 1 1 84 84 LYS C C 13 178.193 0.075 . 1 . . . . 78 Lys C . 26548 1 339 . 1 1 84 84 LYS CA C 13 56.574 0.063 . 1 . . . . 78 Lys CA . 26548 1 340 . 1 1 84 84 LYS CB C 13 32.779 0.090 . 1 . . . . 78 Lys CB . 26548 1 341 . 1 1 84 84 LYS CG C 13 25.327 0.052 . 1 . . . . 78 Lys CG . 26548 1 342 . 1 1 84 84 LYS CD C 13 29.108 0.033 . 1 . . . . 78 Lys CD . 26548 1 343 . 1 1 84 84 LYS N N 15 127.908 0.168 . 1 . . . . 78 Lys N . 26548 1 344 . 1 1 85 85 GLU C C 13 178.662 0.122 . 1 . . . . 79 Glu C . 26548 1 345 . 1 1 85 85 GLU CA C 13 59.645 0.076 . 1 . . . . 79 Glu CA . 26548 1 346 . 1 1 85 85 GLU CB C 13 29.318 0.086 . 1 . . . . 79 Glu CB . 26548 1 347 . 1 1 85 85 GLU CG C 13 34.849 0.043 . 1 . . . . 79 Glu CG . 26548 1 348 . 1 1 85 85 GLU CD C 13 183.302 0.092 . 1 . . . . 79 Glu CD . 26548 1 349 . 1 1 85 85 GLU N N 15 124.050 0.151 . 1 . . . . 79 Glu N . 26548 1 350 . 1 1 86 86 GLU C C 13 178.806 0.099 . 1 . . . . 80 Glu C . 26548 1 351 . 1 1 86 86 GLU CA C 13 59.561 0.028 . 1 . . . . 80 Glu CA . 26548 1 352 . 1 1 86 86 GLU CB C 13 28.911 0.049 . 1 . . . . 80 Glu CB . 26548 1 353 . 1 1 86 86 GLU CG C 13 36.021 0.000 . 1 . . . . 80 Glu CG . 26548 1 354 . 1 1 86 86 GLU CD C 13 180.615 0.000 . 1 . . . . 80 Glu CD . 26548 1 355 . 1 1 86 86 GLU N N 15 115.347 0.115 . 1 . . . . 80 Glu N . 26548 1 356 . 1 1 87 87 ASP C C 13 177.880 0.152 . 1 . . . . 81 Asp C . 26548 1 357 . 1 1 87 87 ASP CA C 13 56.821 0.066 . 1 . . . . 81 Asp CA . 26548 1 358 . 1 1 87 87 ASP CB C 13 41.770 0.038 . 1 . . . . 81 Asp CB . 26548 1 359 . 1 1 87 87 ASP N N 15 118.240 0.104 . 1 . . . . 81 Asp N . 26548 1 360 . 1 1 88 88 LEU C C 13 178.748 0.065 . 1 . . . . 82 Leu C . 26548 1 361 . 1 1 88 88 LEU CA C 13 57.497 0.078 . 1 . . . . 82 Leu CA . 26548 1 362 . 1 1 88 88 LEU CB C 13 42.097 0.039 . 1 . . . . 82 Leu CB . 26548 1 363 . 1 1 88 88 LEU CG C 13 26.116 0.068 . 1 . . . . 82 Leu CG . 26548 1 364 . 1 1 88 88 LEU CD1 C 13 23.872 0.000 . 1 . . . . 82 Leu CD1 . 26548 1 365 . 1 1 88 88 LEU N N 15 120.836 0.152 . 1 . . . . 82 Leu N . 26548 1 366 . 1 1 89 89 VAL C C 13 177.952 0.078 . 1 . . . . 83 Val C . 26548 1 367 . 1 1 89 89 VAL CA C 13 66.079 0.069 . 1 . . . . 83 Val CA . 26548 1 368 . 1 1 89 89 VAL CB C 13 31.796 0.068 . 1 . . . . 83 Val CB . 26548 1 369 . 1 1 89 89 VAL CG1 C 13 22.749 0.033 . 2 . . . . 83 Val CG1 . 26548 1 370 . 1 1 89 89 VAL CG2 C 13 21.078 0.037 . 2 . . . . 83 Val CG2 . 26548 1 371 . 1 1 89 89 VAL N N 15 118.830 0.170 . 1 . . . . 83 Val N . 26548 1 372 . 1 1 90 90 ALA C C 13 179.398 0.086 . 1 . . . . 84 Ala C . 26548 1 373 . 1 1 90 90 ALA CA C 13 54.156 0.063 . 1 . . . . 84 Ala CA . 26548 1 374 . 1 1 90 90 ALA CB C 13 17.844 0.036 . 1 . . . . 84 Ala CB . 26548 1 375 . 1 1 90 90 ALA N N 15 117.399 0.130 . 1 . . . . 84 Ala N . 26548 1 376 . 1 1 91 91 ILE C C 13 176.872 0.045 . 1 . . . . 85 Ile C . 26548 1 377 . 1 1 91 91 ILE CA C 13 64.882 0.090 . 1 . . . . 85 Ile CA . 26548 1 378 . 1 1 91 91 ILE CB C 13 38.016 0.075 . 1 . . . . 85 Ile CB . 26548 1 379 . 1 1 91 91 ILE CG1 C 13 30.715 0.048 . 1 . . . . 85 Ile CG1 . 26548 1 380 . 1 1 91 91 ILE CG2 C 13 16.409 0.039 . 1 . . . . 85 Ile CG2 . 26548 1 381 . 1 1 91 91 ILE CD1 C 13 13.866 0.000 . 1 . . . . 85 Ile CD1 . 26548 1 382 . 1 1 91 91 ILE N N 15 116.293 0.101 . 1 . . . . 85 Ile N . 26548 1 383 . 1 1 92 92 PHE C C 13 177.346 0.038 . 1 . . . . 86 Phe C . 26548 1 384 . 1 1 92 92 PHE CA C 13 60.302 0.068 . 1 . . . . 86 Phe CA . 26548 1 385 . 1 1 92 92 PHE CB C 13 38.192 0.055 . 1 . . . . 86 Phe CB . 26548 1 386 . 1 1 92 92 PHE CG C 13 141.235 0.072 . 1 . . . . 86 Phe CG . 26548 1 387 . 1 1 92 92 PHE CD1 C 13 132.170 0.056 . 1 . . . . 86 Phe CD1 . 26548 1 388 . 1 1 92 92 PHE CD2 C 13 132.170 0.056 . 1 . . . . 86 Phe CD2 . 26548 1 389 . 1 1 92 92 PHE CE1 C 13 130.038 0.000 . 1 . . . . 86 Phe CE1 . 26548 1 390 . 1 1 92 92 PHE CE2 C 13 130.038 0.000 . 1 . . . . 86 Phe CE2 . 26548 1 391 . 1 1 92 92 PHE N N 15 114.989 0.177 . 1 . . . . 86 Phe N . 26548 1 392 . 1 1 93 93 ALA C C 13 177.762 0.056 . 1 . . . . 87 Ala C . 26548 1 393 . 1 1 93 93 ALA CA C 13 51.944 0.077 . 1 . . . . 87 Ala CA . 26548 1 394 . 1 1 93 93 ALA CB C 13 19.199 0.058 . 1 . . . . 87 Ala CB . 26548 1 395 . 1 1 93 93 ALA N N 15 118.652 0.090 . 1 . . . . 87 Ala N . 26548 1 396 . 1 1 94 94 ALA C C 13 177.692 0.165 . 1 . . . . 88 Ala C . 26548 1 397 . 1 1 94 94 ALA CA C 13 52.249 0.043 . 1 . . . . 88 Ala CA . 26548 1 398 . 1 1 94 94 ALA CB C 13 18.720 0.068 . 1 . . . . 88 Ala CB . 26548 1 399 . 1 1 94 94 ALA N N 15 122.653 0.160 . 1 . . . . 88 Ala N . 26548 1 400 . 1 1 95 95 SER C C 13 172.208 0.000 . 1 . . . . 89 Ser C . 26548 1 401 . 1 1 95 95 SER CA C 13 56.125 0.054 . 1 . . . . 89 Ser CA . 26548 1 402 . 1 1 95 95 SER CB C 13 63.204 0.038 . 1 . . . . 89 Ser CB . 26548 1 403 . 1 1 95 95 SER N N 15 119.913 0.191 . 1 . . . . 89 Ser N . 26548 1 404 . 1 1 100 100 ILE C C 13 176.902 0.000 . 1 . . . . 94 Ile C . 26548 1 405 . 1 1 101 101 GLU C C 13 178.585 0.027 . 1 . . . . 95 Glu C . 26548 1 406 . 1 1 101 101 GLU CA C 13 60.789 0.066 . 1 . . . . 95 Glu CA . 26548 1 407 . 1 1 101 101 GLU CB C 13 28.972 0.050 . 1 . . . . 95 Glu CB . 26548 1 408 . 1 1 101 101 GLU CG C 13 36.616 0.000 . 1 . . . . 95 Glu CG . 26548 1 409 . 1 1 101 101 GLU CD C 13 184.124 0.003 . 1 . . . . 95 Glu CD . 26548 1 410 . 1 1 101 101 GLU N N 15 123.198 0.134 . 1 . . . . 95 Glu N . 26548 1 411 . 1 1 102 102 ALA C C 13 180.718 0.068 . 1 . . . . 96 Ala C . 26548 1 412 . 1 1 102 102 ALA CA C 13 54.713 0.034 . 1 . . . . 96 Ala CA . 26548 1 413 . 1 1 102 102 ALA CB C 13 18.084 0.029 . 1 . . . . 96 Ala CB . 26548 1 414 . 1 1 102 102 ALA N N 15 120.622 0.263 . 1 . . . . 96 Ala N . 26548 1 415 . 1 1 103 103 TYR CA C 13 59.489 0.042 . 1 . . . . 97 Tyr CA . 26548 1 416 . 1 1 103 103 TYR CB C 13 40.210 0.000 . 1 . . . . 97 Tyr CB . 26548 1 417 . 1 1 103 103 TYR CG C 13 138.268 0.000 . 1 . . . . 97 Tyr CG . 26548 1 418 . 1 1 103 103 TYR CE1 C 13 118.628 0.000 . 1 . . . . 97 Tyr CE1 . 26548 1 419 . 1 1 103 103 TYR CE2 C 13 118.628 0.000 . 1 . . . . 97 Tyr CE2 . 26548 1 420 . 1 1 103 103 TYR CZ C 13 159.315 0.000 . 1 . . . . 97 Tyr CZ . 26548 1 421 . 1 1 103 103 TYR N N 15 117.867 0.173 . 1 . . . . 97 Tyr N . 26548 1 422 . 1 1 106 106 GLU C C 13 179.645 0.000 . 1 . . . . 100 Glu C . 26548 1 423 . 1 1 106 106 GLU CA C 13 58.856 0.000 . 1 . . . . 100 Glu CA . 26548 1 424 . 1 1 107 107 ILE C C 13 178.600 0.099 . 1 . . . . 101 Ile C . 26548 1 425 . 1 1 107 107 ILE CA C 13 65.119 0.073 . 1 . . . . 101 Ile CA . 26548 1 426 . 1 1 107 107 ILE CB C 13 38.677 0.026 . 1 . . . . 101 Ile CB . 26548 1 427 . 1 1 107 107 ILE CG1 C 13 28.857 0.006 . 1 . . . . 101 Ile CG1 . 26548 1 428 . 1 1 107 107 ILE CG2 C 13 17.099 0.073 . 1 . . . . 101 Ile CG2 . 26548 1 429 . 1 1 107 107 ILE CD1 C 13 15.882 0.000 . 1 . . . . 101 Ile CD1 . 26548 1 430 . 1 1 107 107 ILE N N 15 120.802 0.126 . 1 . . . . 101 Ile N . 26548 1 431 . 1 1 108 108 LYS C C 13 177.815 0.039 . 1 . . . . 102 Lys C . 26548 1 432 . 1 1 108 108 LYS CA C 13 57.708 0.123 . 1 . . . . 102 Lys CA . 26548 1 433 . 1 1 108 108 LYS CB C 13 31.613 0.080 . 1 . . . . 102 Lys CB . 26548 1 434 . 1 1 108 108 LYS CG C 13 23.585 0.057 . 1 . . . . 102 Lys CG . 26548 1 435 . 1 1 108 108 LYS CD C 13 27.814 0.000 . 1 . . . . 102 Lys CD . 26548 1 436 . 1 1 108 108 LYS CE C 13 42.187 0.000 . 1 . . . . 102 Lys CE . 26548 1 437 . 1 1 108 108 LYS N N 15 120.406 0.211 . 1 . . . . 102 Lys N . 26548 1 438 . 1 1 109 109 ASN CA C 13 55.796 0.045 . 1 . . . . 103 Asn CA . 26548 1 439 . 1 1 109 109 ASN CB C 13 37.782 0.000 . 1 . . . . 103 Asn CB . 26548 1 440 . 1 1 109 109 ASN N N 15 117.336 0.102 . 1 . . . . 103 Asn N . 26548 1 441 . 1 1 110 110 ALA C C 13 179.310 0.054 . 1 . . . . 104 Ala C . 26548 1 442 . 1 1 110 110 ALA CA C 13 55.254 0.071 . 1 . . . . 104 Ala CA . 26548 1 443 . 1 1 110 110 ALA CB C 13 17.681 0.156 . 1 . . . . 104 Ala CB . 26548 1 444 . 1 1 110 110 ALA N N 15 122.086 0.325 . 1 . . . . 104 Ala N . 26548 1 445 . 1 1 111 111 SER C C 13 178.263 0.000 . 1 . . . . 105 Ser C . 26548 1 446 . 1 1 111 111 SER CA C 13 60.398 0.039 . 1 . . . . 105 Ser CA . 26548 1 447 . 1 1 111 111 SER CB C 13 62.741 0.034 . 1 . . . . 105 Ser CB . 26548 1 448 . 1 1 111 111 SER N N 15 113.415 0.123 . 1 . . . . 105 Ser N . 26548 1 449 . 1 1 112 112 ILE C C 13 178.706 0.024 . 1 . . . . 106 Ile C . 26548 1 450 . 1 1 112 112 ILE CA C 13 65.396 0.066 . 1 . . . . 106 Ile CA . 26548 1 451 . 1 1 112 112 ILE CB C 13 38.059 0.048 . 1 . . . . 106 Ile CB . 26548 1 452 . 1 1 112 112 ILE CG2 C 13 16.085 0.000 . 1 . . . . 106 Ile CG2 . 26548 1 453 . 1 1 112 112 ILE N N 15 118.876 0.180 . 1 . . . . 106 Ile N . 26548 1 454 . 1 1 113 113 LYS C C 13 178.462 0.075 . 1 . . . . 107 Lys C . 26548 1 455 . 1 1 113 113 LYS CA C 13 61.421 0.064 . 1 . . . . 107 Lys CA . 26548 1 456 . 1 1 113 113 LYS CB C 13 32.818 0.083 . 1 . . . . 107 Lys CB . 26548 1 457 . 1 1 113 113 LYS CG C 13 28.144 0.030 . 1 . . . . 107 Lys CG . 26548 1 458 . 1 1 113 113 LYS N N 15 118.532 0.214 . 1 . . . . 107 Lys N . 26548 1 459 . 1 1 114 114 ARG C C 13 180.291 0.115 . 1 . . . . 108 Arg C . 26548 1 460 . 1 1 114 114 ARG CA C 13 60.861 0.064 . 1 . . . . 108 Arg CA . 26548 1 461 . 1 1 114 114 ARG CB C 13 29.842 0.082 . 1 . . . . 108 Arg CB . 26548 1 462 . 1 1 114 114 ARG CD C 13 43.922 0.048 . 1 . . . . 108 Arg CD . 26548 1 463 . 1 1 114 114 ARG N N 15 117.617 0.158 . 1 . . . . 108 Arg N . 26548 1 464 . 1 1 115 115 LYS C C 13 180.550 0.101 . 1 . . . . 109 Lys C . 26548 1 465 . 1 1 115 115 LYS CA C 13 59.731 0.084 . 1 . . . . 109 Lys CA . 26548 1 466 . 1 1 115 115 LYS CB C 13 32.797 0.045 . 1 . . . . 109 Lys CB . 26548 1 467 . 1 1 115 115 LYS CG C 13 25.964 0.076 . 1 . . . . 109 Lys CG . 26548 1 468 . 1 1 115 115 LYS CD C 13 29.757 0.000 . 1 . . . . 109 Lys CD . 26548 1 469 . 1 1 115 115 LYS CE C 13 42.183 0.000 . 1 . . . . 109 Lys CE . 26548 1 470 . 1 1 115 115 LYS N N 15 122.032 0.094 . 1 . . . . 109 Lys N . 26548 1 471 . 1 1 116 116 LEU C C 13 177.848 0.000 . 1 . . . . 110 Leu C . 26548 1 472 . 1 1 116 116 LEU CA C 13 57.960 0.053 . 1 . . . . 110 Leu CA . 26548 1 473 . 1 1 116 116 LEU CB C 13 42.834 0.068 . 1 . . . . 110 Leu CB . 26548 1 474 . 1 1 116 116 LEU CG C 13 26.621 0.021 . 1 . . . . 110 Leu CG . 26548 1 475 . 1 1 116 116 LEU N N 15 120.971 0.221 . 1 . . . . 110 Leu N . 26548 1 476 . 1 1 117 117 PHE C C 13 176.942 0.159 . 1 . . . . 111 Phe C . 26548 1 477 . 1 1 117 117 PHE CA C 13 62.289 0.148 . 1 . . . . 111 Phe CA . 26548 1 478 . 1 1 117 117 PHE CB C 13 39.115 0.047 . 1 . . . . 111 Phe CB . 26548 1 479 . 1 1 117 117 PHE N N 15 119.576 0.032 . 1 . . . . 111 Phe N . 26548 1 480 . 1 1 118 118 GLY C C 13 177.282 0.218 . 1 . . . . 112 Gly C . 26548 1 481 . 1 1 118 118 GLY CA C 13 47.483 0.132 . 1 . . . . 112 Gly CA . 26548 1 482 . 1 1 118 118 GLY N N 15 106.244 0.170 . 1 . . . . 112 Gly N . 26548 1 483 . 1 1 119 119 LEU C C 13 177.362 0.035 . 1 . . . . 113 Leu C . 26548 1 484 . 1 1 119 119 LEU CA C 13 57.979 0.087 . 1 . . . . 113 Leu CA . 26548 1 485 . 1 1 119 119 LEU CB C 13 43.136 0.088 . 1 . . . . 113 Leu CB . 26548 1 486 . 1 1 119 119 LEU CG C 13 26.619 0.069 . 1 . . . . 113 Leu CG . 26548 1 487 . 1 1 119 119 LEU CD1 C 13 25.544 0.012 . 2 . . . . 113 Leu CD1 . 26548 1 488 . 1 1 119 119 LEU CD2 C 13 22.915 0.006 . 2 . . . . 113 Leu CD2 . 26548 1 489 . 1 1 119 119 LEU N N 15 122.416 0.184 . 1 . . . . 113 Leu N . 26548 1 490 . 1 1 120 120 ALA C C 13 179.220 0.108 . 1 . . . . 114 Ala C . 26548 1 491 . 1 1 120 120 ALA CA C 13 55.288 0.061 . 1 . . . . 114 Ala CA . 26548 1 492 . 1 1 120 120 ALA CB C 13 17.779 0.120 . 1 . . . . 114 Ala CB . 26548 1 493 . 1 1 120 120 ALA N N 15 119.975 0.156 . 1 . . . . 114 Ala N . 26548 1 494 . 1 1 121 121 ASN C C 13 177.000 0.035 . 1 . . . . 115 Asn C . 26548 1 495 . 1 1 121 121 ASN CA C 13 56.902 0.125 . 1 . . . . 115 Asn CA . 26548 1 496 . 1 1 121 121 ASN CB C 13 39.198 0.081 . 1 . . . . 115 Asn CB . 26548 1 497 . 1 1 121 121 ASN CG C 13 175.630 0.000 . 1 . . . . 115 Asn CG . 26548 1 498 . 1 1 121 121 ASN N N 15 115.901 0.349 . 1 . . . . 115 Asn N . 26548 1 499 . 1 1 122 122 THR C C 13 176.903 0.058 . 1 . . . . 116 Thr C . 26548 1 500 . 1 1 122 122 THR CA C 13 67.161 0.090 . 1 . . . . 116 Thr CA . 26548 1 501 . 1 1 122 122 THR CB C 13 68.626 0.085 . 1 . . . . 116 Thr CB . 26548 1 502 . 1 1 122 122 THR CG2 C 13 21.241 0.060 . 1 . . . . 116 Thr CG2 . 26548 1 503 . 1 1 122 122 THR N N 15 117.008 0.210 . 1 . . . . 116 Thr N . 26548 1 504 . 1 1 123 123 ILE CA C 13 65.985 0.123 . 1 . . . . 117 Ile CA . 26548 1 505 . 1 1 123 123 ILE CB C 13 38.144 0.091 . 1 . . . . 117 Ile CB . 26548 1 506 . 1 1 123 123 ILE CG1 C 13 27.789 0.000 . 1 . . . . 117 Ile CG1 . 26548 1 507 . 1 1 123 123 ILE CG2 C 13 17.264 0.018 . 1 . . . . 117 Ile CG2 . 26548 1 508 . 1 1 123 123 ILE N N 15 121.230 0.124 . 1 . . . . 117 Ile N . 26548 1 509 . 1 1 126 126 GLN C C 13 179.405 0.059 . 1 . . . . 120 Gln C . 26548 1 510 . 1 1 126 126 GLN CA C 13 58.807 0.056 . 1 . . . . 120 Gln CA . 26548 1 511 . 1 1 126 126 GLN CB C 13 27.699 0.056 . 1 . . . . 120 Gln CB . 26548 1 512 . 1 1 126 126 GLN CG C 13 34.810 0.026 . 1 . . . . 120 Gln CG . 26548 1 513 . 1 1 126 126 GLN N N 15 120.004 0.164 . 1 . . . . 120 Gln N . 26548 1 514 . 1 1 127 127 ALA C C 13 180.294 0.063 . 1 . . . . 121 Ala C . 26548 1 515 . 1 1 127 127 ALA CA C 13 55.089 0.074 . 1 . . . . 121 Ala CA . 26548 1 516 . 1 1 127 127 ALA CB C 13 17.193 0.033 . 1 . . . . 121 Ala CB . 26548 1 517 . 1 1 127 127 ALA N N 15 124.326 0.133 . 1 . . . . 121 Ala N . 26548 1 518 . 1 1 128 128 LEU C C 13 180.508 0.037 . 1 . . . . 122 Leu C . 26548 1 519 . 1 1 128 128 LEU CA C 13 57.837 0.057 . 1 . . . . 122 Leu CA . 26548 1 520 . 1 1 128 128 LEU CB C 13 40.862 0.064 . 1 . . . . 122 Leu CB . 26548 1 521 . 1 1 128 128 LEU CG C 13 26.595 0.000 . 1 . . . . 122 Leu CG . 26548 1 522 . 1 1 128 128 LEU CD1 C 13 25.923 0.092 . 1 . . . . 122 Leu CD1 . 26548 1 523 . 1 1 128 128 LEU N N 15 118.823 0.168 . 1 . . . . 122 Leu N . 26548 1 524 . 1 1 129 129 GLU C C 13 179.100 0.028 . 1 . . . . 123 Glu C . 26548 1 525 . 1 1 129 129 GLU CA C 13 59.494 0.096 . 1 . . . . 123 Glu CA . 26548 1 526 . 1 1 129 129 GLU CB C 13 29.308 0.081 . 1 . . . . 123 Glu CB . 26548 1 527 . 1 1 129 129 GLU CG C 13 36.306 0.034 . 1 . . . . 123 Glu CG . 26548 1 528 . 1 1 129 129 GLU CD C 13 182.863 0.000 . 1 . . . . 123 Glu CD . 26548 1 529 . 1 1 129 129 GLU N N 15 121.925 0.160 . 1 . . . . 123 Glu N . 26548 1 530 . 1 1 130 130 SER C C 13 178.152 0.133 . 1 . . . . 124 Ser C . 26548 1 531 . 1 1 130 130 SER CA C 13 61.362 0.072 . 1 . . . . 124 Ser CA . 26548 1 532 . 1 1 130 130 SER CB C 13 62.648 0.023 . 1 . . . . 124 Ser CB . 26548 1 533 . 1 1 130 130 SER N N 15 115.624 0.063 . 1 . . . . 124 Ser N . 26548 1 534 . 1 1 131 131 ALA C C 13 179.510 0.031 . 1 . . . . 125 Ala C . 26548 1 535 . 1 1 131 131 ALA CA C 13 55.347 0.121 . 1 . . . . 125 Ala CA . 26548 1 536 . 1 1 131 131 ALA CB C 13 17.219 0.031 . 1 . . . . 125 Ala CB . 26548 1 537 . 1 1 131 131 ALA N N 15 124.826 0.086 . 1 . . . . 125 Ala N . 26548 1 538 . 1 1 132 132 GLN C C 13 178.525 0.094 . 1 . . . . 126 Gln C . 26548 1 539 . 1 1 132 132 GLN CA C 13 59.082 0.095 . 1 . . . . 126 Gln CA . 26548 1 540 . 1 1 132 132 GLN CB C 13 27.770 0.038 . 1 . . . . 126 Gln CB . 26548 1 541 . 1 1 132 132 GLN CG C 13 33.511 0.000 . 1 . . . . 126 Gln CG . 26548 1 542 . 1 1 132 132 GLN N N 15 121.326 0.214 . 1 . . . . 126 Gln N . 26548 1 543 . 1 1 133 133 LYS C C 13 180.594 0.087 . 1 . . . . 127 Lys C . 26548 1 544 . 1 1 133 133 LYS CA C 13 59.669 0.062 . 1 . . . . 127 Lys CA . 26548 1 545 . 1 1 133 133 LYS CB C 13 32.039 0.059 . 1 . . . . 127 Lys CB . 26548 1 546 . 1 1 133 133 LYS CG C 13 25.962 0.026 . 1 . . . . 127 Lys CG . 26548 1 547 . 1 1 133 133 LYS CD C 13 29.280 0.047 . 1 . . . . 127 Lys CD . 26548 1 548 . 1 1 133 133 LYS CE C 13 42.130 0.000 . 1 . . . . 127 Lys CE . 26548 1 549 . 1 1 133 133 LYS N N 15 119.858 0.189 . 1 . . . . 127 Lys N . 26548 1 550 . 1 1 134 134 SER C C 13 177.174 0.047 . 1 . . . . 128 Ser C . 26548 1 551 . 1 1 134 134 SER CA C 13 62.148 0.031 . 1 . . . . 128 Ser CA . 26548 1 552 . 1 1 134 134 SER CB C 13 62.459 0.063 . 1 . . . . 128 Ser CB . 26548 1 553 . 1 1 134 134 SER N N 15 113.871 0.110 . 1 . . . . 128 Ser N . 26548 1 554 . 1 1 135 135 SER C C 13 176.908 0.046 . 1 . . . . 129 Ser C . 26548 1 555 . 1 1 135 135 SER CA C 13 62.613 0.052 . 1 . . . . 129 Ser CA . 26548 1 556 . 1 1 135 135 SER CB C 13 62.670 0.068 . 1 . . . . 129 Ser CB . 26548 1 557 . 1 1 135 135 SER N N 15 120.667 0.075 . 1 . . . . 129 Ser N . 26548 1 558 . 1 1 136 136 ASP C C 13 179.560 0.118 . 1 . . . . 130 Asp C . 26548 1 559 . 1 1 136 136 ASP CA C 13 57.324 0.045 . 1 . . . . 130 Asp CA . 26548 1 560 . 1 1 136 136 ASP CB C 13 40.005 0.075 . 1 . . . . 130 Asp CB . 26548 1 561 . 1 1 136 136 ASP CG C 13 178.350 0.008 . 1 . . . . 130 Asp CG . 26548 1 562 . 1 1 136 136 ASP N N 15 123.283 0.164 . 1 . . . . 130 Asp N . 26548 1 563 . 1 1 137 137 ILE C C 13 177.490 0.032 . 1 . . . . 131 Ile C . 26548 1 564 . 1 1 137 137 ILE CA C 13 63.655 0.049 . 1 . . . . 131 Ile CA . 26548 1 565 . 1 1 137 137 ILE CB C 13 38.372 0.003 . 1 . . . . 131 Ile CB . 26548 1 566 . 1 1 137 137 ILE CD1 C 13 18.496 0.000 . 1 . . . . 131 Ile CD1 . 26548 1 567 . 1 1 137 137 ILE N N 15 121.220 0.160 . 1 . . . . 131 Ile N . 26548 1 568 . 1 1 138 138 LEU C C 13 178.832 0.082 . 1 . . . . 132 Leu C . 26548 1 569 . 1 1 138 138 LEU CA C 13 58.271 0.067 . 1 . . . . 132 Leu CA . 26548 1 570 . 1 1 138 138 LEU CB C 13 41.887 0.103 . 1 . . . . 132 Leu CB . 26548 1 571 . 1 1 138 138 LEU CG C 13 26.713 0.080 . 1 . . . . 132 Leu CG . 26548 1 572 . 1 1 138 138 LEU CD1 C 13 24.029 0.000 . 1 . . . . 132 Leu CD1 . 26548 1 573 . 1 1 138 138 LEU N N 15 121.821 0.222 . 1 . . . . 132 Leu N . 26548 1 574 . 1 1 139 139 GLY C C 13 176.145 0.062 . 1 . . . . 133 Gly C . 26548 1 575 . 1 1 139 139 GLY CA C 13 47.076 0.049 . 1 . . . . 133 Gly CA . 26548 1 576 . 1 1 139 139 GLY N N 15 104.652 0.207 . 1 . . . . 133 Gly N . 26548 1 577 . 1 1 140 140 ALA C C 13 180.729 0.171 . 1 . . . . 134 Ala C . 26548 1 578 . 1 1 140 140 ALA CA C 13 54.821 0.078 . 1 . . . . 134 Ala CA . 26548 1 579 . 1 1 140 140 ALA CB C 13 18.181 0.061 . 1 . . . . 134 Ala CB . 26548 1 580 . 1 1 140 140 ALA N N 15 123.642 0.094 . 1 . . . . 134 Ala N . 26548 1 581 . 1 1 141 141 VAL C C 13 178.506 0.011 . 1 . . . . 135 Val C . 26548 1 582 . 1 1 141 141 VAL CA C 13 66.388 0.064 . 1 . . . . 135 Val CA . 26548 1 583 . 1 1 141 141 VAL CB C 13 31.958 0.053 . 1 . . . . 135 Val CB . 26548 1 584 . 1 1 141 141 VAL CG1 C 13 22.195 0.024 . 2 . . . . 135 Val CG1 . 26548 1 585 . 1 1 141 141 VAL CG2 C 13 23.919 0.099 . 2 . . . . 135 Val CG2 . 26548 1 586 . 1 1 141 141 VAL N N 15 118.681 0.122 . 1 . . . . 135 Val N . 26548 1 587 . 1 1 153 153 THR C C 13 177.142 0.082 . 1 . . . . 147 Thr C . 26548 1 588 . 1 1 153 153 THR CA C 13 60.720 0.080 . 1 . . . . 147 Thr CA . 26548 1 589 . 1 1 153 153 THR CB C 13 71.390 0.151 . 1 . . . . 147 Thr CB . 26548 1 590 . 1 1 153 153 THR CG2 C 13 22.131 0.083 . 1 . . . . 147 Thr CG2 . 26548 1 591 . 1 1 153 153 THR N N 15 108.640 0.000 . 1 . . . . 147 Thr N . 26548 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 26548 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'resonances which show peak doubling' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-13C DARR 10ms' . . . 26548 2 2 '2D 13C-13C DARR 20ms' . . . 26548 2 3 '2D 13C-13C DARR 50ms' . . . 26548 2 4 '2D 13C-13C DARR 200ms' . . . 26548 2 6 '3D 15N-13C-13C NCACB' . . . 26548 2 7 '3D 15N-13C-13C NCACX' . . . 26548 2 8 '3D 15N-13C-13C NCAOCX' . . . 26548 2 9 '3D 13C-15N-13C CANCO' . . . 26548 2 10 '3D 15N-13C-13C NcoCACB' . . . 26548 2 11 '3D 15N-13C-13C CANcoCA' . . . 26548 2 12 '3D 15N-13C-13C NCaCBCX' . . . 26548 2 13 '3D 13C-13C-13C CCC' . . . 26548 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 1 122 122 THR C C 13 176.692 0.000 . 1 . . . . 116 Thr C . 26548 2 2 . 2 1 122 122 THR CA C 13 67.121 0.017 . 1 . . . . 116 Thr CA . 26548 2 3 . 2 1 122 122 THR CB C 13 68.387 0.049 . 1 . . . . 116 Thr CB . 26548 2 4 . 2 1 122 122 THR CG2 C 13 21.630 0.057 . 1 . . . . 116 Thr CG2 . 26548 2 5 . 2 1 122 122 THR N N 15 116.396 0.110 . 1 . . . . 116 Thr N . 26548 2 6 . 2 1 129 129 GLU C C 13 179.413 0.000 . 1 . . . . 123 Glu C . 26548 2 7 . 2 1 129 129 GLU CA C 13 59.648 0.096 . 1 . . . . 123 Glu CA . 26548 2 8 . 2 1 129 129 GLU CB C 13 31.556 0.021 . 1 . . . . 123 Glu CB . 26548 2 9 . 2 1 129 129 GLU N N 15 118.067 0.002 . 1 . . . . 123 Glu N . 26548 2 10 . 2 1 130 130 SER C C 13 177.513 0.048 . 1 . . . . 124 Ser C . 26548 2 11 . 2 1 130 130 SER CA C 13 62.419 0.036 . 1 . . . . 124 Ser CA . 26548 2 12 . 2 1 130 130 SER CB C 13 62.520 0.026 . 1 . . . . 124 Ser CB . 26548 2 13 . 2 1 130 130 SER N N 15 117.552 0.198 . 1 . . . . 124 Ser N . 26548 2 14 . 2 1 131 131 ALA CA C 13 55.318 0.036 . 1 . . . . 125 Ala CA . 26548 2 15 . 2 1 131 131 ALA CB C 13 17.234 0.055 . 1 . . . . 125 Ala CB . 26548 2 16 . 2 1 131 131 ALA N N 15 126.374 0.113 . 1 . . . . 125 Ala N . 26548 2 17 . 2 1 133 133 LYS CA C 13 59.529 0.082 . 1 . . . . 127 Lys CA . 26548 2 18 . 2 1 133 133 LYS CB C 13 33.260 0.136 . 1 . . . . 127 Lys CB . 26548 2 19 . 2 1 133 133 LYS CG C 13 25.982 0.082 . 1 . . . . 127 Lys CG . 26548 2 20 . 2 1 133 133 LYS N N 15 119.471 0.142 . 1 . . . . 127 Lys N . 26548 2 stop_ save_