data_27757 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27757 _Entry.Title ; Backbone assignment of SQT-1N ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-17 _Entry.Accession_date 2019-01-17 _Entry.Last_release_date 2019-01-17 _Entry.Original_release_date 2019-01-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Matja Zalar . . . . 27757 2 Sowmya Indrakumar . . . . 27757 3 Colin Levy . C. . . 27757 4 Richard Tunnicliffe . B. . . 27757 5 'G nther' Peters . H.J. . . 27757 6 Alexander Golovanov . P. . . 27757 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Golovanov Group, University of Manchester' . 27757 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27757 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 290 27757 '15N chemical shifts' 93 27757 '1H chemical shifts' 93 27757 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 . . 2019-06-27 . original BMRB . 27757 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QB2 'Structure of SQT-1N monomer. Release of structure held until publication' 27757 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27757 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41598-019-45565-6 _Citation.PubMed_ID 31227800 _Citation.Full_citation . _Citation.Title ; Studies of the oligomerisation mechanism of a cystatin-based engineered protein scaffold. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 9067 _Citation.Page_last 9067 _Citation.Year 2019 _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 Matja Zalar . . . . 27757 1 2 Sowmya Indrakumar . . . . 27757 1 3 Colin Levy . W. . . 27757 1 4 Richard Tunnicliffe . B. . . 27757 1 5 Gunther Peters . H.J. . . 27757 1 6 Alexander Golovanov . P. . . 27757 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SQT 27757 1 'domain swap' 27757 1 oligomerisation 27757 1 'protein engineering' 27757 1 'scaffold protein' 27757 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27757 _Assembly.ID 1 _Assembly.Name 'SQT-1N monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15300 _Assembly.Enzyme_commission_number . _Assembly.Details 'SQT-1N monomer' _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 'SQT-1N monomer' 1 $SQT-1N A . yes native no no 1 monomer . 27757 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6QB2 . . X-ray 2.5 'Structure of the SQT-1N monomer used in this study.' 'Release of X-ray structure is being held until publication' 27757 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Used as an engineered peptide aptamer' 27757 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SQT-1N _Entity.Sf_category entity _Entity.Sf_framecode SQT-1N _Entity.Entry_ID 27757 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SQT-1N _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 ; MGSSHHHHHHSSGLVPRGSM IPRGLSEAKPATPEIQEIVD KVKPQLEEKTNETYGKLEAV QYKTQVLDTYRYILASTNYY IKVRAGDNKYMHLKVFNGPE QKLISEEDLADRVLTGYQVD KNKDDELTGF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-19 represent a non-native affinity tag. Residues 68-73 represent the inserted AU1 peptide. Residues 100-109 represent the inserted c-Myc peptide. ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 27757 1 2 2 GLY . 27757 1 3 3 SER . 27757 1 4 4 SER . 27757 1 5 5 HIS . 27757 1 6 6 HIS . 27757 1 7 7 HIS . 27757 1 8 8 HIS . 27757 1 9 9 HIS . 27757 1 10 10 HIS . 27757 1 11 11 SER . 27757 1 12 12 SER . 27757 1 13 13 GLY . 27757 1 14 14 LEU . 27757 1 15 15 VAL . 27757 1 16 16 PRO . 27757 1 17 17 ARG . 27757 1 18 18 GLY . 27757 1 19 19 SER . 27757 1 20 20 MET . 27757 1 21 21 ILE . 27757 1 22 22 PRO . 27757 1 23 23 ARG . 27757 1 24 24 GLY . 27757 1 25 25 LEU . 27757 1 26 26 SER . 27757 1 27 27 GLU . 27757 1 28 28 ALA . 27757 1 29 29 LYS . 27757 1 30 30 PRO . 27757 1 31 31 ALA . 27757 1 32 32 THR . 27757 1 33 33 PRO . 27757 1 34 34 GLU . 27757 1 35 35 ILE . 27757 1 36 36 GLN . 27757 1 37 37 GLU . 27757 1 38 38 ILE . 27757 1 39 39 VAL . 27757 1 40 40 ASP . 27757 1 41 41 LYS . 27757 1 42 42 VAL . 27757 1 43 43 LYS . 27757 1 44 44 PRO . 27757 1 45 45 GLN . 27757 1 46 46 LEU . 27757 1 47 47 GLU . 27757 1 48 48 GLU . 27757 1 49 49 LYS . 27757 1 50 50 THR . 27757 1 51 51 ASN . 27757 1 52 52 GLU . 27757 1 53 53 THR . 27757 1 54 54 TYR . 27757 1 55 55 GLY . 27757 1 56 56 LYS . 27757 1 57 57 LEU . 27757 1 58 58 GLU . 27757 1 59 59 ALA . 27757 1 60 60 VAL . 27757 1 61 61 GLN . 27757 1 62 62 TYR . 27757 1 63 63 LYS . 27757 1 64 64 THR . 27757 1 65 65 GLN . 27757 1 66 66 VAL . 27757 1 67 67 LEU . 27757 1 68 68 ASP . 27757 1 69 69 THR . 27757 1 70 70 TYR . 27757 1 71 71 ARG . 27757 1 72 72 TYR . 27757 1 73 73 ILE . 27757 1 74 74 LEU . 27757 1 75 75 ALA . 27757 1 76 76 SER . 27757 1 77 77 THR . 27757 1 78 78 ASN . 27757 1 79 79 TYR . 27757 1 80 80 TYR . 27757 1 81 81 ILE . 27757 1 82 82 LYS . 27757 1 83 83 VAL . 27757 1 84 84 ARG . 27757 1 85 85 ALA . 27757 1 86 86 GLY . 27757 1 87 87 ASP . 27757 1 88 88 ASN . 27757 1 89 89 LYS . 27757 1 90 90 TYR . 27757 1 91 91 MET . 27757 1 92 92 HIS . 27757 1 93 93 LEU . 27757 1 94 94 LYS . 27757 1 95 95 VAL . 27757 1 96 96 PHE . 27757 1 97 97 ASN . 27757 1 98 98 GLY . 27757 1 99 99 PRO . 27757 1 100 100 GLU . 27757 1 101 101 GLN . 27757 1 102 102 LYS . 27757 1 103 103 LEU . 27757 1 104 104 ILE . 27757 1 105 105 SER . 27757 1 106 106 GLU . 27757 1 107 107 GLU . 27757 1 108 108 ASP . 27757 1 109 109 LEU . 27757 1 110 110 ALA . 27757 1 111 111 ASP . 27757 1 112 112 ARG . 27757 1 113 113 VAL . 27757 1 114 114 LEU . 27757 1 115 115 THR . 27757 1 116 116 GLY . 27757 1 117 117 TYR . 27757 1 118 118 GLN . 27757 1 119 119 VAL . 27757 1 120 120 ASP . 27757 1 121 121 LYS . 27757 1 122 122 ASN . 27757 1 123 123 LYS . 27757 1 124 124 ASP . 27757 1 125 125 ASP . 27757 1 126 126 GLU . 27757 1 127 127 LEU . 27757 1 128 128 THR . 27757 1 129 129 GLY . 27757 1 130 130 PHE . 27757 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27757 1 . GLY 2 2 27757 1 . SER 3 3 27757 1 . SER 4 4 27757 1 . HIS 5 5 27757 1 . HIS 6 6 27757 1 . HIS 7 7 27757 1 . HIS 8 8 27757 1 . HIS 9 9 27757 1 . HIS 10 10 27757 1 . SER 11 11 27757 1 . SER 12 12 27757 1 . GLY 13 13 27757 1 . LEU 14 14 27757 1 . VAL 15 15 27757 1 . PRO 16 16 27757 1 . ARG 17 17 27757 1 . GLY 18 18 27757 1 . SER 19 19 27757 1 . MET 20 20 27757 1 . ILE 21 21 27757 1 . PRO 22 22 27757 1 . ARG 23 23 27757 1 . GLY 24 24 27757 1 . LEU 25 25 27757 1 . SER 26 26 27757 1 . GLU 27 27 27757 1 . ALA 28 28 27757 1 . LYS 29 29 27757 1 . PRO 30 30 27757 1 . ALA 31 31 27757 1 . THR 32 32 27757 1 . PRO 33 33 27757 1 . GLU 34 34 27757 1 . ILE 35 35 27757 1 . GLN 36 36 27757 1 . GLU 37 37 27757 1 . ILE 38 38 27757 1 . VAL 39 39 27757 1 . ASP 40 40 27757 1 . LYS 41 41 27757 1 . VAL 42 42 27757 1 . LYS 43 43 27757 1 . PRO 44 44 27757 1 . GLN 45 45 27757 1 . LEU 46 46 27757 1 . GLU 47 47 27757 1 . GLU 48 48 27757 1 . LYS 49 49 27757 1 . THR 50 50 27757 1 . ASN 51 51 27757 1 . GLU 52 52 27757 1 . THR 53 53 27757 1 . TYR 54 54 27757 1 . GLY 55 55 27757 1 . LYS 56 56 27757 1 . LEU 57 57 27757 1 . GLU 58 58 27757 1 . ALA 59 59 27757 1 . VAL 60 60 27757 1 . GLN 61 61 27757 1 . TYR 62 62 27757 1 . LYS 63 63 27757 1 . THR 64 64 27757 1 . GLN 65 65 27757 1 . VAL 66 66 27757 1 . LEU 67 67 27757 1 . ASP 68 68 27757 1 . THR 69 69 27757 1 . TYR 70 70 27757 1 . ARG 71 71 27757 1 . TYR 72 72 27757 1 . ILE 73 73 27757 1 . LEU 74 74 27757 1 . ALA 75 75 27757 1 . SER 76 76 27757 1 . THR 77 77 27757 1 . ASN 78 78 27757 1 . TYR 79 79 27757 1 . TYR 80 80 27757 1 . ILE 81 81 27757 1 . LYS 82 82 27757 1 . VAL 83 83 27757 1 . ARG 84 84 27757 1 . ALA 85 85 27757 1 . GLY 86 86 27757 1 . ASP 87 87 27757 1 . ASN 88 88 27757 1 . LYS 89 89 27757 1 . TYR 90 90 27757 1 . MET 91 91 27757 1 . HIS 92 92 27757 1 . LEU 93 93 27757 1 . LYS 94 94 27757 1 . VAL 95 95 27757 1 . PHE 96 96 27757 1 . ASN 97 97 27757 1 . GLY 98 98 27757 1 . PRO 99 99 27757 1 . GLU 100 100 27757 1 . GLN 101 101 27757 1 . LYS 102 102 27757 1 . LEU 103 103 27757 1 . ILE 104 104 27757 1 . SER 105 105 27757 1 . GLU 106 106 27757 1 . GLU 107 107 27757 1 . ASP 108 108 27757 1 . LEU 109 109 27757 1 . ALA 110 110 27757 1 . ASP 111 111 27757 1 . ARG 112 112 27757 1 . VAL 113 113 27757 1 . LEU 114 114 27757 1 . THR 115 115 27757 1 . GLY 116 116 27757 1 . TYR 117 117 27757 1 . GLN 118 118 27757 1 . VAL 119 119 27757 1 . ASP 120 120 27757 1 . LYS 121 121 27757 1 . ASN 122 122 27757 1 . LYS 123 123 27757 1 . ASP 124 124 27757 1 . ASP 125 125 27757 1 . GLU 126 126 27757 1 . LEU 127 127 27757 1 . THR 128 128 27757 1 . GLY 129 129 27757 1 . PHE 130 130 27757 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 27757 _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 $SQT-1N . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27757 1 2 1 $SQT-1N . 337052 virus . 'bovine papillomavirus-1' 'bovine papillomavirus-1' . . Viruses . bovine papillomavirus-1 . . . . . . . . . . . . . 27757 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 27757 _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 $SQT-1N . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'CodonPlus RP' . . . . pHis . . . 27757 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27757 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SQT-1N '[U-100% 13C; U-100% 15N]' . . 1 $SQT-1N . . 4.5 4 5 mM . . . . 27757 1 2 L-Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 27757 1 3 L-Glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 27757 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27757 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27757 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 27757 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 170 . mM 27757 1 pH 7.2 . pH 27757 1 pressure 1 . atm 27757 1 temperature 298 . K 27757 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRFAM-SPARKY _Software.Sf_category software _Software.Sf_framecode NMRFAM-SPARKY _Software.Entry_ID 27757 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.414 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27757 1 NMRFAM . . 27757 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27757 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27757 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27757 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27757 2 processing 27757 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 27757 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27757 _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 . . . 27757 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 27757 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27757 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27757 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27757 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27757 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27757 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27757 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 27757 _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 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 27757 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 27757 _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 1H-15N HSQC' . . . 27757 1 2 '3D HNCO' . . . 27757 1 3 '3D HN(CA)CO' . . . 27757 1 4 '3D HNCA' . . . 27757 1 5 '3D HNCACB' . . . 27757 1 6 '3D CBCA(CO)NH' . . . 27757 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 23 23 ARG C C 13 178.943 0.00 . 1 . . . . . 23 ARG C . 27757 1 2 . 1 1 23 23 ARG CA C 13 49.752 0.05 . 1 . . . . . 23 ARG CA . 27757 1 3 . 1 1 24 24 GLY H H 1 8.199 0.01 . 1 . . . . . 24 GLY H . 27757 1 4 . 1 1 24 24 GLY C C 13 179.747 0.00 . 1 . . . . . 24 GLY C . 27757 1 5 . 1 1 24 24 GLY CA C 13 44.581 0.03 . 1 . . . . . 24 GLY CA . 27757 1 6 . 1 1 24 24 GLY N N 15 114.400 0.00 . 1 . . . . . 24 GLY N . 27757 1 7 . 1 1 25 25 LEU H H 1 7.919 0.00 . 1 . . . . . 25 LEU H . 27757 1 8 . 1 1 25 25 LEU C C 13 178.984 0.00 . 1 . . . . . 25 LEU C . 27757 1 9 . 1 1 25 25 LEU CA C 13 54.457 0.05 . 1 . . . . . 25 LEU CA . 27757 1 10 . 1 1 25 25 LEU CB C 13 42.886 0.00 . 1 . . . . . 25 LEU CB . 27757 1 11 . 1 1 25 25 LEU N N 15 121.394 0.00 . 1 . . . . . 25 LEU N . 27757 1 12 . 1 1 26 26 SER H H 1 8.770 0.00 . 1 . . . . . 26 SER H . 27757 1 13 . 1 1 26 26 SER C C 13 175.001 0.00 . 1 . . . . . 26 SER C . 27757 1 14 . 1 1 26 26 SER CA C 13 58.041 0.02 . 1 . . . . . 26 SER CA . 27757 1 15 . 1 1 26 26 SER CB C 13 65.307 0.02 . 1 . . . . . 26 SER CB . 27757 1 16 . 1 1 26 26 SER N N 15 118.498 0.00 . 1 . . . . . 26 SER N . 27757 1 17 . 1 1 27 27 GLU H H 1 8.620 0.01 . 1 . . . . . 27 GLU H . 27757 1 18 . 1 1 27 27 GLU C C 13 178.201 0.00 . 1 . . . . . 27 GLU C . 27757 1 19 . 1 1 27 27 GLU CA C 13 55.359 0.06 . 1 . . . . . 27 GLU CA . 27757 1 20 . 1 1 27 27 GLU CB C 13 28.658 0.29 . 1 . . . . . 27 GLU CB . 27757 1 21 . 1 1 27 27 GLU N N 15 117.386 0.01 . 1 . . . . . 27 GLU N . 27757 1 22 . 1 1 28 28 ALA H H 1 8.822 0.01 . 1 . . . . . 28 ALA H . 27757 1 23 . 1 1 28 28 ALA C C 13 178.465 0.12 . 1 . . . . . 28 ALA C . 27757 1 24 . 1 1 28 28 ALA CA C 13 51.432 0.06 . 1 . . . . . 28 ALA CA . 27757 1 25 . 1 1 28 28 ALA CB C 13 17.987 0.00 . 1 . . . . . 28 ALA CB . 27757 1 26 . 1 1 28 28 ALA N N 15 125.125 0.01 . 1 . . . . . 28 ALA N . 27757 1 27 . 1 1 29 29 LYS H H 1 8.434 0.00 . 1 . . . . . 29 LYS H . 27757 1 28 . 1 1 29 29 LYS C C 13 174.688 0.00 . 1 . . . . . 29 LYS C . 27757 1 29 . 1 1 29 29 LYS CA C 13 52.429 0.05 . 1 . . . . . 29 LYS CA . 27757 1 30 . 1 1 29 29 LYS CB C 13 34.221 0.00 . 1 . . . . . 29 LYS CB . 27757 1 31 . 1 1 29 29 LYS N N 15 122.125 0.02 . 1 . . . . . 29 LYS N . 27757 1 32 . 1 1 30 30 PRO C C 13 177.980 0.00 . 1 . . . . . 30 PRO C . 27757 1 33 . 1 1 30 30 PRO CA C 13 61.691 0.01 . 1 . . . . . 30 PRO CA . 27757 1 34 . 1 1 30 30 PRO CB C 13 31.293 0.00 . 1 . . . . . 30 PRO CB . 27757 1 35 . 1 1 31 31 ALA H H 1 7.251 0.01 . 1 . . . . . 31 ALA H . 27757 1 36 . 1 1 31 31 ALA C C 13 176.546 0.00 . 1 . . . . . 31 ALA C . 27757 1 37 . 1 1 31 31 ALA CA C 13 52.942 0.03 . 1 . . . . . 31 ALA CA . 27757 1 38 . 1 1 31 31 ALA CB C 13 18.627 0.00 . 1 . . . . . 31 ALA CB . 27757 1 39 . 1 1 31 31 ALA N N 15 120.515 0.03 . 1 . . . . . 31 ALA N . 27757 1 40 . 1 1 32 32 THR H H 1 6.148 0.01 . 1 . . . . . 32 THR H . 27757 1 41 . 1 1 32 32 THR C C 13 175.319 0.02 . 1 . . . . . 32 THR C . 27757 1 42 . 1 1 32 32 THR CA C 13 58.127 0.00 . 1 . . . . . 32 THR CA . 27757 1 43 . 1 1 32 32 THR CB C 13 68.389 0.00 . 1 . . . . . 32 THR CB . 27757 1 44 . 1 1 32 32 THR N N 15 110.008 0.09 . 1 . . . . . 32 THR N . 27757 1 45 . 1 1 33 33 PRO C C 13 179.890 0.00 . 1 . . . . . 33 PRO C . 27757 1 46 . 1 1 33 33 PRO CA C 13 65.238 0.05 . 1 . . . . . 33 PRO CA . 27757 1 47 . 1 1 34 34 GLU H H 1 8.470 0.00 . 1 . . . . . 34 GLU H . 27757 1 48 . 1 1 34 34 GLU C C 13 179.781 0.00 . 1 . . . . . 34 GLU C . 27757 1 49 . 1 1 34 34 GLU CA C 13 59.021 0.08 . 1 . . . . . 34 GLU CA . 27757 1 50 . 1 1 34 34 GLU CB C 13 27.983 0.00 . 1 . . . . . 34 GLU CB . 27757 1 51 . 1 1 34 34 GLU N N 15 117.493 0.01 . 1 . . . . . 34 GLU N . 27757 1 52 . 1 1 35 35 ILE H H 1 7.244 0.01 . 1 . . . . . 35 ILE H . 27757 1 53 . 1 1 35 35 ILE C C 13 179.325 0.01 . 1 . . . . . 35 ILE C . 27757 1 54 . 1 1 35 35 ILE CA C 13 59.960 0.02 . 1 . . . . . 35 ILE CA . 27757 1 55 . 1 1 35 35 ILE CB C 13 34.520 0.00 . 1 . . . . . 35 ILE CB . 27757 1 56 . 1 1 35 35 ILE N N 15 119.600 0.00 . 1 . . . . . 35 ILE N . 27757 1 57 . 1 1 36 36 GLN H H 1 7.947 0.01 . 1 . . . . . 36 GLN H . 27757 1 58 . 1 1 36 36 GLN C C 13 178.049 0.02 . 1 . . . . . 36 GLN C . 27757 1 59 . 1 1 36 36 GLN CA C 13 57.866 0.05 . 1 . . . . . 36 GLN CA . 27757 1 60 . 1 1 36 36 GLN N N 15 120.813 0.02 . 1 . . . . . 36 GLN N . 27757 1 61 . 1 1 37 37 GLU H H 1 7.926 0.01 . 1 . . . . . 37 GLU H . 27757 1 62 . 1 1 37 37 GLU C C 13 180.029 0.01 . 1 . . . . . 37 GLU C . 27757 1 63 . 1 1 37 37 GLU CA C 13 58.959 0.09 . 1 . . . . . 37 GLU CA . 27757 1 64 . 1 1 37 37 GLU CB C 13 28.310 0.00 . 1 . . . . . 37 GLU CB . 27757 1 65 . 1 1 37 37 GLU N N 15 118.284 0.01 . 1 . . . . . 37 GLU N . 27757 1 66 . 1 1 38 38 ILE H H 1 7.031 0.01 . 1 . . . . . 38 ILE H . 27757 1 67 . 1 1 38 38 ILE C C 13 178.653 0.02 . 1 . . . . . 38 ILE C . 27757 1 68 . 1 1 38 38 ILE CA C 13 65.530 0.04 . 1 . . . . . 38 ILE CA . 27757 1 69 . 1 1 38 38 ILE CB C 13 36.899 0.07 . 1 . . . . . 38 ILE CB . 27757 1 70 . 1 1 38 38 ILE N N 15 118.817 0.01 . 1 . . . . . 38 ILE N . 27757 1 71 . 1 1 39 39 VAL H H 1 7.420 0.00 . 1 . . . . . 39 VAL H . 27757 1 72 . 1 1 39 39 VAL C C 13 178.046 0.01 . 1 . . . . . 39 VAL C . 27757 1 73 . 1 1 39 39 VAL CA C 13 66.508 0.03 . 1 . . . . . 39 VAL CA . 27757 1 74 . 1 1 39 39 VAL CB C 13 29.947 0.21 . 1 . . . . . 39 VAL CB . 27757 1 75 . 1 1 39 39 VAL N N 15 118.968 0.02 . 1 . . . . . 39 VAL N . 27757 1 76 . 1 1 40 40 ASP H H 1 8.617 0.01 . 1 . . . . . 40 ASP H . 27757 1 77 . 1 1 40 40 ASP C C 13 180.714 0.02 . 1 . . . . . 40 ASP C . 27757 1 78 . 1 1 40 40 ASP CA C 13 56.771 0.06 . 1 . . . . . 40 ASP CA . 27757 1 79 . 1 1 40 40 ASP CB C 13 39.267 0.05 . 1 . . . . . 40 ASP CB . 27757 1 80 . 1 1 40 40 ASP N N 15 119.094 0.01 . 1 . . . . . 40 ASP N . 27757 1 81 . 1 1 41 41 LYS H H 1 7.861 0.01 . 1 . . . . . 41 LYS H . 27757 1 82 . 1 1 41 41 LYS C C 13 180.305 0.01 . 1 . . . . . 41 LYS C . 27757 1 83 . 1 1 41 41 LYS CA C 13 57.646 0.03 . 1 . . . . . 41 LYS CA . 27757 1 84 . 1 1 41 41 LYS CB C 13 31.626 0.02 . 1 . . . . . 41 LYS CB . 27757 1 85 . 1 1 41 41 LYS N N 15 118.209 0.01 . 1 . . . . . 41 LYS N . 27757 1 86 . 1 1 42 42 VAL H H 1 7.886 0.01 . 1 . . . . . 42 VAL H . 27757 1 87 . 1 1 42 42 VAL C C 13 177.929 0.01 . 1 . . . . . 42 VAL C . 27757 1 88 . 1 1 42 42 VAL CA C 13 60.970 0.06 . 1 . . . . . 42 VAL CA . 27757 1 89 . 1 1 42 42 VAL CB C 13 31.415 0.00 . 1 . . . . . 42 VAL CB . 27757 1 90 . 1 1 42 42 VAL N N 15 110.237 0.02 . 1 . . . . . 42 VAL N . 27757 1 91 . 1 1 43 43 LYS H H 1 7.885 0.01 . 1 . . . . . 43 LYS H . 27757 1 92 . 1 1 43 43 LYS C C 13 174.942 0.00 . 1 . . . . . 43 LYS C . 27757 1 93 . 1 1 43 43 LYS CA C 13 61.550 0.01 . 1 . . . . . 43 LYS CA . 27757 1 94 . 1 1 43 43 LYS CB C 13 29.427 0.00 . 1 . . . . . 43 LYS CB . 27757 1 95 . 1 1 43 43 LYS N N 15 126.105 0.01 . 1 . . . . . 43 LYS N . 27757 1 96 . 1 1 44 44 PRO C C 13 181.473 0.00 . 1 . . . . . 44 PRO C . 27757 1 97 . 1 1 44 44 PRO CA C 13 65.331 0.04 . 1 . . . . . 44 PRO CA . 27757 1 98 . 1 1 44 44 PRO CB C 13 29.974 0.00 . 1 . . . . . 44 PRO CB . 27757 1 99 . 1 1 45 45 GLN H H 1 7.321 0.01 . 1 . . . . . 45 GLN H . 27757 1 100 . 1 1 45 45 GLN C C 13 179.847 0.03 . 1 . . . . . 45 GLN C . 27757 1 101 . 1 1 45 45 GLN CA C 13 57.870 0.05 . 1 . . . . . 45 GLN CA . 27757 1 102 . 1 1 45 45 GLN CB C 13 28.446 0.00 . 1 . . . . . 45 GLN CB . 27757 1 103 . 1 1 45 45 GLN N N 15 116.081 0.01 . 1 . . . . . 45 GLN N . 27757 1 104 . 1 1 46 46 LEU H H 1 7.724 0.01 . 1 . . . . . 46 LEU H . 27757 1 105 . 1 1 46 46 LEU C C 13 180.142 0.02 . 1 . . . . . 46 LEU C . 27757 1 106 . 1 1 46 46 LEU CA C 13 56.923 0.09 . 1 . . . . . 46 LEU CA . 27757 1 107 . 1 1 46 46 LEU CB C 13 41.486 0.03 . 1 . . . . . 46 LEU CB . 27757 1 108 . 1 1 46 46 LEU N N 15 121.089 0.02 . 1 . . . . . 46 LEU N . 27757 1 109 . 1 1 47 47 GLU H H 1 8.368 0.01 . 1 . . . . . 47 GLU H . 27757 1 110 . 1 1 47 47 GLU C C 13 180.865 0.03 . 1 . . . . . 47 GLU C . 27757 1 111 . 1 1 47 47 GLU CA C 13 58.884 0.09 . 1 . . . . . 47 GLU CA . 27757 1 112 . 1 1 47 47 GLU CB C 13 28.922 0.12 . 1 . . . . . 47 GLU CB . 27757 1 113 . 1 1 47 47 GLU N N 15 118.895 0.01 . 1 . . . . . 47 GLU N . 27757 1 114 . 1 1 48 48 GLU H H 1 7.616 0.01 . 1 . . . . . 48 GLU H . 27757 1 115 . 1 1 48 48 GLU C C 13 179.811 0.04 . 1 . . . . . 48 GLU C . 27757 1 116 . 1 1 48 48 GLU CA C 13 58.161 0.07 . 1 . . . . . 48 GLU CA . 27757 1 117 . 1 1 48 48 GLU CB C 13 28.814 0.01 . 1 . . . . . 48 GLU CB . 27757 1 118 . 1 1 48 48 GLU N N 15 118.405 0.00 . 1 . . . . . 48 GLU N . 27757 1 119 . 1 1 49 49 LYS H H 1 7.497 0.01 . 1 . . . . . 49 LYS H . 27757 1 120 . 1 1 49 49 LYS C C 13 176.025 0.00 . 1 . . . . . 49 LYS C . 27757 1 121 . 1 1 49 49 LYS CA C 13 57.364 0.06 . 1 . . . . . 49 LYS CA . 27757 1 122 . 1 1 49 49 LYS CB C 13 32.233 0.03 . 1 . . . . . 49 LYS CB . 27757 1 123 . 1 1 49 49 LYS N N 15 116.626 0.02 . 1 . . . . . 49 LYS N . 27757 1 124 . 1 1 50 50 THR H H 1 8.190 0.00 . 1 . . . . . 50 THR H . 27757 1 125 . 1 1 50 50 THR C C 13 177.071 0.00 . 1 . . . . . 50 THR C . 27757 1 126 . 1 1 50 50 THR CA C 13 61.239 0.07 . 1 . . . . . 50 THR CA . 27757 1 127 . 1 1 50 50 THR CB C 13 70.166 0.05 . 1 . . . . . 50 THR CB . 27757 1 128 . 1 1 50 50 THR N N 15 106.813 0.01 . 1 . . . . . 50 THR N . 27757 1 129 . 1 1 51 51 ASN H H 1 7.981 0.01 . 1 . . . . . 51 ASN H . 27757 1 130 . 1 1 51 51 ASN C C 13 174.569 0.01 . 1 . . . . . 51 ASN C . 27757 1 131 . 1 1 51 51 ASN CA C 13 53.977 0.05 . 1 . . . . . 51 ASN CA . 27757 1 132 . 1 1 51 51 ASN CB C 13 36.980 0.07 . 1 . . . . . 51 ASN CB . 27757 1 133 . 1 1 51 51 ASN N N 15 117.299 0.00 . 1 . . . . . 51 ASN N . 27757 1 134 . 1 1 52 52 GLU H H 1 7.492 0.01 . 1 . . . . . 52 GLU H . 27757 1 135 . 1 1 52 52 GLU C C 13 174.925 0.01 . 1 . . . . . 52 GLU C . 27757 1 136 . 1 1 52 52 GLU CA C 13 53.985 0.01 . 1 . . . . . 52 GLU CA . 27757 1 137 . 1 1 52 52 GLU CB C 13 31.578 0.03 . 1 . . . . . 52 GLU CB . 27757 1 138 . 1 1 52 52 GLU N N 15 117.867 0.05 . 1 . . . . . 52 GLU N . 27757 1 139 . 1 1 53 53 THR H H 1 7.559 0.01 . 1 . . . . . 53 THR H . 27757 1 140 . 1 1 53 53 THR C C 13 175.475 0.02 . 1 . . . . . 53 THR C . 27757 1 141 . 1 1 53 53 THR CA C 13 59.350 0.09 . 1 . . . . . 53 THR CA . 27757 1 142 . 1 1 53 53 THR CB C 13 69.950 0.06 . 1 . . . . . 53 THR CB . 27757 1 143 . 1 1 53 53 THR N N 15 111.294 0.01 . 1 . . . . . 53 THR N . 27757 1 144 . 1 1 54 54 TYR H H 1 8.877 0.01 . 1 . . . . . 54 TYR H . 27757 1 145 . 1 1 54 54 TYR C C 13 177.547 0.00 . 1 . . . . . 54 TYR C . 27757 1 146 . 1 1 54 54 TYR CA C 13 56.044 0.08 . 1 . . . . . 54 TYR CA . 27757 1 147 . 1 1 54 54 TYR CB C 13 40.104 0.00 . 1 . . . . . 54 TYR CB . 27757 1 148 . 1 1 54 54 TYR N N 15 123.787 0.01 . 1 . . . . . 54 TYR N . 27757 1 149 . 1 1 55 55 GLY C C 13 175.081 0.00 . 1 . . . . . 55 GLY C . 27757 1 150 . 1 1 55 55 GLY CA C 13 45.321 0.03 . 1 . . . . . 55 GLY CA . 27757 1 151 . 1 1 56 56 LYS H H 1 7.870 0.01 . 1 . . . . . 56 LYS H . 27757 1 152 . 1 1 56 56 LYS C C 13 176.257 0.00 . 1 . . . . . 56 LYS C . 27757 1 153 . 1 1 56 56 LYS CA C 13 55.376 0.04 . 1 . . . . . 56 LYS CA . 27757 1 154 . 1 1 56 56 LYS CB C 13 33.403 0.00 . 1 . . . . . 56 LYS CB . 27757 1 155 . 1 1 56 56 LYS N N 15 120.296 0.09 . 1 . . . . . 56 LYS N . 27757 1 156 . 1 1 57 57 LEU H H 1 8.492 0.00 . 1 . . . . . 57 LEU H . 27757 1 157 . 1 1 57 57 LEU C C 13 176.202 0.00 . 1 . . . . . 57 LEU C . 27757 1 158 . 1 1 57 57 LEU CA C 13 52.653 0.10 . 1 . . . . . 57 LEU CA . 27757 1 159 . 1 1 57 57 LEU CB C 13 43.114 0.01 . 1 . . . . . 57 LEU CB . 27757 1 160 . 1 1 57 57 LEU N N 15 125.796 0.00 . 1 . . . . . 57 LEU N . 27757 1 161 . 1 1 58 58 GLU H H 1 8.461 0.01 . 1 . . . . . 58 GLU H . 27757 1 162 . 1 1 58 58 GLU C C 13 177.235 0.00 . 1 . . . . . 58 GLU C . 27757 1 163 . 1 1 58 58 GLU CA C 13 54.047 0.07 . 1 . . . . . 58 GLU CA . 27757 1 164 . 1 1 58 58 GLU CB C 13 31.578 0.03 . 1 . . . . . 58 GLU CB . 27757 1 165 . 1 1 58 58 GLU N N 15 124.519 0.02 . 1 . . . . . 58 GLU N . 27757 1 166 . 1 1 59 59 ALA H H 1 9.642 0.00 . 1 . . . . . 59 ALA H . 27757 1 167 . 1 1 59 59 ALA C C 13 178.000 0.02 . 1 . . . . . 59 ALA C . 27757 1 168 . 1 1 59 59 ALA CA C 13 51.889 0.04 . 1 . . . . . 59 ALA CA . 27757 1 169 . 1 1 59 59 ALA CB C 13 18.259 0.05 . 1 . . . . . 59 ALA CB . 27757 1 170 . 1 1 59 59 ALA N N 15 128.831 0.02 . 1 . . . . . 59 ALA N . 27757 1 171 . 1 1 60 60 VAL H H 1 9.004 0.00 . 1 . . . . . 60 VAL H . 27757 1 172 . 1 1 60 60 VAL C C 13 178.024 0.00 . 1 . . . . . 60 VAL C . 27757 1 173 . 1 1 60 60 VAL CA C 13 63.007 0.05 . 1 . . . . . 60 VAL CA . 27757 1 174 . 1 1 60 60 VAL CB C 13 33.751 0.09 . 1 . . . . . 60 VAL CB . 27757 1 175 . 1 1 60 60 VAL N N 15 118.611 0.02 . 1 . . . . . 60 VAL N . 27757 1 176 . 1 1 61 61 GLN H H 1 7.628 0.01 . 1 . . . . . 61 GLN H . 27757 1 177 . 1 1 61 61 GLN C C 13 174.460 0.02 . 1 . . . . . 61 GLN C . 27757 1 178 . 1 1 61 61 GLN CA C 13 54.060 0.11 . 1 . . . . . 61 GLN CA . 27757 1 179 . 1 1 61 61 GLN CB C 13 33.456 0.06 . 1 . . . . . 61 GLN CB . 27757 1 180 . 1 1 61 61 GLN N N 15 117.715 0.02 . 1 . . . . . 61 GLN N . 27757 1 181 . 1 1 62 62 TYR H H 1 9.622 0.00 . 1 . . . . . 62 TYR H . 27757 1 182 . 1 1 62 62 TYR C C 13 173.245 0.02 . 1 . . . . . 62 TYR C . 27757 1 183 . 1 1 62 62 TYR CA C 13 55.788 0.03 . 1 . . . . . 62 TYR CA . 27757 1 184 . 1 1 62 62 TYR CB C 13 42.523 0.05 . 1 . . . . . 62 TYR CB . 27757 1 185 . 1 1 62 62 TYR N N 15 121.359 0.05 . 1 . . . . . 62 TYR N . 27757 1 186 . 1 1 63 63 LYS H H 1 9.295 0.01 . 1 . . . . . 63 LYS H . 27757 1 187 . 1 1 63 63 LYS C C 13 176.846 0.01 . 1 . . . . . 63 LYS C . 27757 1 188 . 1 1 63 63 LYS CA C 13 54.706 0.08 . 1 . . . . . 63 LYS CA . 27757 1 189 . 1 1 63 63 LYS CB C 13 39.481 0.02 . 1 . . . . . 63 LYS CB . 27757 1 190 . 1 1 63 63 LYS N N 15 117.985 0.01 . 1 . . . . . 63 LYS N . 27757 1 191 . 1 1 64 64 THR H H 1 8.706 0.01 . 1 . . . . . 64 THR H . 27757 1 192 . 1 1 64 64 THR C C 13 175.125 0.00 . 1 . . . . . 64 THR C . 27757 1 193 . 1 1 64 64 THR CA C 13 59.185 0.16 . 1 . . . . . 64 THR CA . 27757 1 194 . 1 1 64 64 THR CB C 13 71.282 0.09 . 1 . . . . . 64 THR CB . 27757 1 195 . 1 1 64 64 THR N N 15 110.418 0.02 . 1 . . . . . 64 THR N . 27757 1 196 . 1 1 65 65 GLN H H 1 8.697 0.01 . 1 . . . . . 65 GLN H . 27757 1 197 . 1 1 65 65 GLN C C 13 175.307 0.00 . 1 . . . . . 65 GLN C . 27757 1 198 . 1 1 65 65 GLN CA C 13 53.855 0.01 . 1 . . . . . 65 GLN CA . 27757 1 199 . 1 1 65 65 GLN N N 15 122.292 0.01 . 1 . . . . . 65 GLN N . 27757 1 200 . 1 1 66 66 VAL H H 1 8.655 0.02 . 1 . . . . . 66 VAL H . 27757 1 201 . 1 1 66 66 VAL C C 13 176.805 0.00 . 1 . . . . . 66 VAL C . 27757 1 202 . 1 1 66 66 VAL CA C 13 62.370 0.06 . 1 . . . . . 66 VAL CA . 27757 1 203 . 1 1 66 66 VAL CB C 13 31.696 0.13 . 1 . . . . . 66 VAL CB . 27757 1 204 . 1 1 66 66 VAL N N 15 129.098 0.00 . 1 . . . . . 66 VAL N . 27757 1 205 . 1 1 67 67 LEU H H 1 8.379 0.00 . 1 . . . . . 67 LEU H . 27757 1 206 . 1 1 67 67 LEU CA C 13 53.814 0.07 . 1 . . . . . 67 LEU CA . 27757 1 207 . 1 1 67 67 LEU CB C 13 42.010 0.00 . 1 . . . . . 67 LEU CB . 27757 1 208 . 1 1 67 67 LEU N N 15 127.197 0.00 . 1 . . . . . 67 LEU N . 27757 1 209 . 1 1 70 70 TYR C C 13 177.503 0.00 . 1 . . . . . 70 TYR C . 27757 1 210 . 1 1 70 70 TYR CA C 13 54.536 0.07 . 1 . . . . . 70 TYR CA . 27757 1 211 . 1 1 70 70 TYR CB C 13 41.847 0.00 . 1 . . . . . 70 TYR CB . 27757 1 212 . 1 1 71 71 ARG H H 1 7.695 0.00 . 1 . . . . . 71 ARG H . 27757 1 213 . 1 1 71 71 ARG C C 13 175.971 0.00 . 1 . . . . . 71 ARG C . 27757 1 214 . 1 1 71 71 ARG CA C 13 58.338 0.01 . 1 . . . . . 71 ARG CA . 27757 1 215 . 1 1 71 71 ARG CB C 13 33.485 0.00 . 1 . . . . . 71 ARG CB . 27757 1 216 . 1 1 71 71 ARG N N 15 119.006 0.01 . 1 . . . . . 71 ARG N . 27757 1 217 . 1 1 73 73 ILE C C 13 177.597 0.00 . 1 . . . . . 73 ILE C . 27757 1 218 . 1 1 73 73 ILE CA C 13 55.805 0.09 . 1 . . . . . 73 ILE CA . 27757 1 219 . 1 1 74 74 LEU H H 1 8.142 0.00 . 1 . . . . . 74 LEU H . 27757 1 220 . 1 1 74 74 LEU C C 13 177.339 0.00 . 1 . . . . . 74 LEU C . 27757 1 221 . 1 1 74 74 LEU CA C 13 54.270 0.24 . 1 . . . . . 74 LEU CA . 27757 1 222 . 1 1 74 74 LEU CB C 13 41.614 0.12 . 1 . . . . . 74 LEU CB . 27757 1 223 . 1 1 74 74 LEU N N 15 122.005 0.01 . 1 . . . . . 74 LEU N . 27757 1 224 . 1 1 75 75 ALA H H 1 8.057 0.01 . 1 . . . . . 75 ALA H . 27757 1 225 . 1 1 75 75 ALA C C 13 178.804 0.03 . 1 . . . . . 75 ALA C . 27757 1 226 . 1 1 75 75 ALA CA C 13 51.890 0.09 . 1 . . . . . 75 ALA CA . 27757 1 227 . 1 1 75 75 ALA CB C 13 18.893 0.07 . 1 . . . . . 75 ALA CB . 27757 1 228 . 1 1 75 75 ALA N N 15 124.165 0.04 . 1 . . . . . 75 ALA N . 27757 1 229 . 1 1 76 76 SER H H 1 8.238 0.01 . 1 . . . . . 76 SER H . 27757 1 230 . 1 1 76 76 SER C C 13 174.350 0.00 . 1 . . . . . 76 SER C . 27757 1 231 . 1 1 76 76 SER CA C 13 57.550 0.15 . 1 . . . . . 76 SER CA . 27757 1 232 . 1 1 76 76 SER CB C 13 64.493 0.08 . 1 . . . . . 76 SER CB . 27757 1 233 . 1 1 76 76 SER N N 15 116.401 0.00 . 1 . . . . . 76 SER N . 27757 1 234 . 1 1 77 77 THR H H 1 8.115 0.01 . 1 . . . . . 77 THR H . 27757 1 235 . 1 1 77 77 THR CA C 13 61.015 0.02 . 1 . . . . . 77 THR CA . 27757 1 236 . 1 1 77 77 THR CB C 13 71.890 0.00 . 1 . . . . . 77 THR CB . 27757 1 237 . 1 1 77 77 THR N N 15 116.409 0.01 . 1 . . . . . 77 THR N . 27757 1 238 . 1 1 78 78 ASN C C 13 176.117 0.00 . 1 . . . . . 78 ASN C . 27757 1 239 . 1 1 78 78 ASN CA C 13 50.934 0.01 . 1 . . . . . 78 ASN CA . 27757 1 240 . 1 1 78 78 ASN CB C 13 40.512 0.00 . 1 . . . . . 78 ASN CB . 27757 1 241 . 1 1 79 79 TYR H H 1 9.501 0.01 . 1 . . . . . 79 TYR H . 27757 1 242 . 1 1 79 79 TYR C C 13 175.835 0.00 . 1 . . . . . 79 TYR C . 27757 1 243 . 1 1 79 79 TYR CA C 13 56.232 0.03 . 1 . . . . . 79 TYR CA . 27757 1 244 . 1 1 79 79 TYR CB C 13 40.103 0.03 . 1 . . . . . 79 TYR CB . 27757 1 245 . 1 1 79 79 TYR N N 15 120.397 0.00 . 1 . . . . . 79 TYR N . 27757 1 246 . 1 1 80 80 TYR H H 1 9.019 0.01 . 1 . . . . . 80 TYR H . 27757 1 247 . 1 1 80 80 TYR C C 13 177.186 0.00 . 1 . . . . . 80 TYR C . 27757 1 248 . 1 1 80 80 TYR CA C 13 55.980 0.13 . 1 . . . . . 80 TYR CA . 27757 1 249 . 1 1 80 80 TYR CB C 13 38.971 0.07 . 1 . . . . . 80 TYR CB . 27757 1 250 . 1 1 80 80 TYR N N 15 121.688 0.02 . 1 . . . . . 80 TYR N . 27757 1 251 . 1 1 81 81 ILE H H 1 9.475 0.01 . 1 . . . . . 81 ILE H . 27757 1 252 . 1 1 81 81 ILE C C 13 176.638 0.01 . 1 . . . . . 81 ILE C . 27757 1 253 . 1 1 81 81 ILE CA C 13 59.541 0.04 . 1 . . . . . 81 ILE CA . 27757 1 254 . 1 1 81 81 ILE CB C 13 42.310 0.11 . 1 . . . . . 81 ILE CB . 27757 1 255 . 1 1 81 81 ILE N N 15 121.312 0.01 . 1 . . . . . 81 ILE N . 27757 1 256 . 1 1 82 82 LYS H H 1 9.122 0.00 . 1 . . . . . 82 LYS H . 27757 1 257 . 1 1 82 82 LYS C C 13 176.130 0.00 . 1 . . . . . 82 LYS C . 27757 1 258 . 1 1 82 82 LYS CA C 13 54.921 0.06 . 1 . . . . . 82 LYS CA . 27757 1 259 . 1 1 82 82 LYS CB C 13 32.559 0.00 . 1 . . . . . 82 LYS CB . 27757 1 260 . 1 1 82 82 LYS N N 15 129.901 0.00 . 1 . . . . . 82 LYS N . 27757 1 261 . 1 1 83 83 VAL H H 1 9.461 0.00 . 1 . . . . . 83 VAL H . 27757 1 262 . 1 1 83 83 VAL C C 13 174.361 0.05 . 1 . . . . . 83 VAL C . 27757 1 263 . 1 1 83 83 VAL CA C 13 57.509 0.07 . 1 . . . . . 83 VAL CA . 27757 1 264 . 1 1 83 83 VAL CB C 13 33.873 0.01 . 1 . . . . . 83 VAL CB . 27757 1 265 . 1 1 83 83 VAL N N 15 123.007 0.03 . 1 . . . . . 83 VAL N . 27757 1 266 . 1 1 84 84 ARG H H 1 9.100 0.00 . 1 . . . . . 84 ARG H . 27757 1 267 . 1 1 84 84 ARG C C 13 176.458 0.01 . 1 . . . . . 84 ARG C . 27757 1 268 . 1 1 84 84 ARG CA C 13 53.952 0.04 . 1 . . . . . 84 ARG CA . 27757 1 269 . 1 1 84 84 ARG CB C 13 32.314 0.08 . 1 . . . . . 84 ARG CB . 27757 1 270 . 1 1 84 84 ARG N N 15 124.006 0.00 . 1 . . . . . 84 ARG N . 27757 1 271 . 1 1 85 85 ALA H H 1 8.686 0.00 . 1 . . . . . 85 ALA H . 27757 1 272 . 1 1 85 85 ALA C C 13 177.632 0.01 . 1 . . . . . 85 ALA C . 27757 1 273 . 1 1 85 85 ALA CA C 13 49.690 0.07 . 1 . . . . . 85 ALA CA . 27757 1 274 . 1 1 85 85 ALA CB C 13 19.948 0.03 . 1 . . . . . 85 ALA CB . 27757 1 275 . 1 1 85 85 ALA N N 15 130.676 0.04 . 1 . . . . . 85 ALA N . 27757 1 276 . 1 1 86 86 GLY H H 1 7.975 0.00 . 1 . . . . . 86 GLY H . 27757 1 277 . 1 1 86 86 GLY C C 13 174.509 0.12 . 1 . . . . . 86 GLY C . 27757 1 278 . 1 1 86 86 GLY CA C 13 44.402 0.03 . 1 . . . . . 86 GLY CA . 27757 1 279 . 1 1 86 86 GLY N N 15 108.044 0.05 . 1 . . . . . 86 GLY N . 27757 1 280 . 1 1 87 87 ASP H H 1 8.131 0.01 . 1 . . . . . 87 ASP H . 27757 1 281 . 1 1 87 87 ASP C C 13 178.865 0.00 . 1 . . . . . 87 ASP C . 27757 1 282 . 1 1 87 87 ASP CA C 13 54.502 0.02 . 1 . . . . . 87 ASP CA . 27757 1 283 . 1 1 87 87 ASP N N 15 122.794 0.14 . 1 . . . . . 87 ASP N . 27757 1 284 . 1 1 88 88 ASN H H 1 8.697 0.00 . 1 . . . . . 88 ASN H . 27757 1 285 . 1 1 88 88 ASN C C 13 175.096 0.00 . 1 . . . . . 88 ASN C . 27757 1 286 . 1 1 88 88 ASN CA C 13 52.978 0.05 . 1 . . . . . 88 ASN CA . 27757 1 287 . 1 1 88 88 ASN CB C 13 38.006 0.00 . 1 . . . . . 88 ASN CB . 27757 1 288 . 1 1 88 88 ASN N N 15 120.214 0.00 . 1 . . . . . 88 ASN N . 27757 1 289 . 1 1 89 89 LYS H H 1 7.103 0.01 . 1 . . . . . 89 LYS H . 27757 1 290 . 1 1 89 89 LYS C C 13 175.814 0.02 . 1 . . . . . 89 LYS C . 27757 1 291 . 1 1 89 89 LYS CA C 13 54.888 0.08 . 1 . . . . . 89 LYS CA . 27757 1 292 . 1 1 89 89 LYS CB C 13 33.147 0.07 . 1 . . . . . 89 LYS CB . 27757 1 293 . 1 1 89 89 LYS N N 15 118.979 0.02 . 1 . . . . . 89 LYS N . 27757 1 294 . 1 1 90 90 TYR H H 1 8.398 0.01 . 1 . . . . . 90 TYR H . 27757 1 295 . 1 1 90 90 TYR C C 13 176.666 0.03 . 1 . . . . . 90 TYR C . 27757 1 296 . 1 1 90 90 TYR CA C 13 55.702 0.08 . 1 . . . . . 90 TYR CA . 27757 1 297 . 1 1 90 90 TYR CB C 13 40.193 0.06 . 1 . . . . . 90 TYR CB . 27757 1 298 . 1 1 90 90 TYR N N 15 120.516 0.01 . 1 . . . . . 90 TYR N . 27757 1 299 . 1 1 91 91 MET H H 1 8.866 0.01 . 1 . . . . . 91 MET H . 27757 1 300 . 1 1 91 91 MET C C 13 175.976 0.00 . 1 . . . . . 91 MET C . 27757 1 301 . 1 1 91 91 MET CA C 13 53.506 0.14 . 1 . . . . . 91 MET CA . 27757 1 302 . 1 1 91 91 MET CB C 13 37.207 0.02 . 1 . . . . . 91 MET CB . 27757 1 303 . 1 1 91 91 MET N N 15 116.630 0.05 . 1 . . . . . 91 MET N . 27757 1 304 . 1 1 92 92 HIS H H 1 9.030 0.00 . 1 . . . . . 92 HIS H . 27757 1 305 . 1 1 92 92 HIS C C 13 175.065 0.00 . 1 . . . . . 92 HIS C . 27757 1 306 . 1 1 92 92 HIS CA C 13 51.921 0.06 . 1 . . . . . 92 HIS CA . 27757 1 307 . 1 1 92 92 HIS CB C 13 31.131 0.12 . 1 . . . . . 92 HIS CB . 27757 1 308 . 1 1 92 92 HIS N N 15 120.889 0.01 . 1 . . . . . 92 HIS N . 27757 1 309 . 1 1 93 93 LEU H H 1 9.776 0.01 . 1 . . . . . 93 LEU H . 27757 1 310 . 1 1 93 93 LEU C C 13 175.436 0.00 . 1 . . . . . 93 LEU C . 27757 1 311 . 1 1 93 93 LEU CA C 13 52.987 0.05 . 1 . . . . . 93 LEU CA . 27757 1 312 . 1 1 93 93 LEU CB C 13 43.672 0.00 . 1 . . . . . 93 LEU CB . 27757 1 313 . 1 1 93 93 LEU N N 15 122.587 0.01 . 1 . . . . . 93 LEU N . 27757 1 314 . 1 1 94 94 LYS H H 1 8.450 0.00 . 1 . . . . . 94 LYS H . 27757 1 315 . 1 1 94 94 LYS C C 13 175.736 0.76 . 1 . . . . . 94 LYS C . 27757 1 316 . 1 1 94 94 LYS CA C 13 54.409 0.05 . 1 . . . . . 94 LYS CA . 27757 1 317 . 1 1 94 94 LYS CB C 13 34.227 0.10 . 1 . . . . . 94 LYS CB . 27757 1 318 . 1 1 94 94 LYS N N 15 124.504 0.01 . 1 . . . . . 94 LYS N . 27757 1 319 . 1 1 95 95 VAL H H 1 9.038 0.01 . 1 . . . . . 95 VAL H . 27757 1 320 . 1 1 95 95 VAL C C 13 175.409 0.00 . 1 . . . . . 95 VAL C . 27757 1 321 . 1 1 95 95 VAL CA C 13 59.685 0.04 . 1 . . . . . 95 VAL CA . 27757 1 322 . 1 1 95 95 VAL CB C 13 34.997 0.00 . 1 . . . . . 95 VAL CB . 27757 1 323 . 1 1 95 95 VAL N N 15 126.419 0.03 . 1 . . . . . 95 VAL N . 27757 1 324 . 1 1 96 96 PHE H H 1 9.275 0.01 . 1 . . . . . 96 PHE H . 27757 1 325 . 1 1 96 96 PHE C C 13 175.777 0.00 . 1 . . . . . 96 PHE C . 27757 1 326 . 1 1 96 96 PHE CA C 13 56.502 0.05 . 1 . . . . . 96 PHE CA . 27757 1 327 . 1 1 96 96 PHE CB C 13 40.539 0.00 . 1 . . . . . 96 PHE CB . 27757 1 328 . 1 1 96 96 PHE N N 15 129.183 0.01 . 1 . . . . . 96 PHE N . 27757 1 329 . 1 1 97 97 ASN H H 1 8.311 0.01 . 1 . . . . . 97 ASN H . 27757 1 330 . 1 1 97 97 ASN CA C 13 51.588 0.04 . 1 . . . . . 97 ASN CA . 27757 1 331 . 1 1 97 97 ASN N N 15 126.603 0.00 . 1 . . . . . 97 ASN N . 27757 1 332 . 1 1 99 99 PRO C C 13 178.034 0.00 . 1 . . . . . 99 PRO C . 27757 1 333 . 1 1 99 99 PRO CA C 13 62.353 0.00 . 1 . . . . . 99 PRO CA . 27757 1 334 . 1 1 100 100 GLU H H 1 8.376 0.00 . 1 . . . . . 100 GLU H . 27757 1 335 . 1 1 100 100 GLU C C 13 177.458 0.00 . 1 . . . . . 100 GLU C . 27757 1 336 . 1 1 100 100 GLU CA C 13 55.740 0.10 . 1 . . . . . 100 GLU CA . 27757 1 337 . 1 1 100 100 GLU N N 15 121.901 0.00 . 1 . . . . . 100 GLU N . 27757 1 338 . 1 1 101 101 GLN H H 1 8.168 0.01 . 1 . . . . . 101 GLN H . 27757 1 339 . 1 1 101 101 GLN C C 13 178.284 0.00 . 1 . . . . . 101 GLN C . 27757 1 340 . 1 1 101 101 GLN CA C 13 60.471 0.00 . 1 . . . . . 101 GLN CA . 27757 1 341 . 1 1 101 101 GLN N N 15 122.855 0.04 . 1 . . . . . 101 GLN N . 27757 1 342 . 1 1 102 102 LYS H H 1 7.925 0.00 . 1 . . . . . 102 LYS H . 27757 1 343 . 1 1 102 102 LYS C C 13 177.112 0.00 . 1 . . . . . 102 LYS C . 27757 1 344 . 1 1 102 102 LYS CA C 13 57.880 0.00 . 1 . . . . . 102 LYS CA . 27757 1 345 . 1 1 102 102 LYS N N 15 124.100 0.00 . 1 . . . . . 102 LYS N . 27757 1 346 . 1 1 103 103 LEU H H 1 8.196 0.01 . 1 . . . . . 103 LEU H . 27757 1 347 . 1 1 103 103 LEU C C 13 178.572 0.00 . 1 . . . . . 103 LEU C . 27757 1 348 . 1 1 103 103 LEU CA C 13 54.542 0.03 . 1 . . . . . 103 LEU CA . 27757 1 349 . 1 1 103 103 LEU CB C 13 41.663 0.12 . 1 . . . . . 103 LEU CB . 27757 1 350 . 1 1 103 103 LEU N N 15 123.877 0.02 . 1 . . . . . 103 LEU N . 27757 1 351 . 1 1 104 104 ILE H H 1 8.023 0.00 . 1 . . . . . 104 ILE H . 27757 1 352 . 1 1 104 104 ILE C C 13 177.327 0.01 . 1 . . . . . 104 ILE C . 27757 1 353 . 1 1 104 104 ILE CA C 13 60.706 0.07 . 1 . . . . . 104 ILE CA . 27757 1 354 . 1 1 104 104 ILE CB C 13 37.700 0.13 . 1 . . . . . 104 ILE CB . 27757 1 355 . 1 1 104 104 ILE N N 15 120.310 0.01 . 1 . . . . . 104 ILE N . 27757 1 356 . 1 1 105 105 SER H H 1 8.139 0.00 . 1 . . . . . 105 SER H . 27757 1 357 . 1 1 105 105 SER C C 13 178.170 0.00 . 1 . . . . . 105 SER C . 27757 1 358 . 1 1 105 105 SER CA C 13 57.436 0.15 . 1 . . . . . 105 SER CA . 27757 1 359 . 1 1 105 105 SER CB C 13 63.541 0.00 . 1 . . . . . 105 SER CB . 27757 1 360 . 1 1 105 105 SER N N 15 117.895 0.01 . 1 . . . . . 105 SER N . 27757 1 361 . 1 1 106 106 GLU H H 1 8.396 0.00 . 1 . . . . . 106 GLU H . 27757 1 362 . 1 1 106 106 GLU C C 13 177.823 0.00 . 1 . . . . . 106 GLU C . 27757 1 363 . 1 1 106 106 GLU CA C 13 56.508 0.03 . 1 . . . . . 106 GLU CA . 27757 1 364 . 1 1 106 106 GLU CB C 13 29.209 0.00 . 1 . . . . . 106 GLU CB . 27757 1 365 . 1 1 106 106 GLU N N 15 120.502 0.00 . 1 . . . . . 106 GLU N . 27757 1 366 . 1 1 107 107 GLU H H 1 8.160 0.01 . 1 . . . . . 107 GLU H . 27757 1 367 . 1 1 107 107 GLU C C 13 177.544 0.27 . 1 . . . . . 107 GLU C . 27757 1 368 . 1 1 107 107 GLU CA C 13 56.033 0.14 . 1 . . . . . 107 GLU CA . 27757 1 369 . 1 1 107 107 GLU N N 15 119.489 0.02 . 1 . . . . . 107 GLU N . 27757 1 370 . 1 1 108 108 ASP H H 1 8.111 0.01 . 1 . . . . . 108 ASP H . 27757 1 371 . 1 1 108 108 ASP C C 13 177.196 0.00 . 1 . . . . . 108 ASP C . 27757 1 372 . 1 1 108 108 ASP CA C 13 53.591 0.15 . 1 . . . . . 108 ASP CA . 27757 1 373 . 1 1 108 108 ASP CB C 13 40.370 0.01 . 1 . . . . . 108 ASP CB . 27757 1 374 . 1 1 108 108 ASP N N 15 120.585 0.02 . 1 . . . . . 108 ASP N . 27757 1 375 . 1 1 109 109 LEU H H 1 7.980 0.00 . 1 . . . . . 109 LEU H . 27757 1 376 . 1 1 109 109 LEU C C 13 178.066 0.01 . 1 . . . . . 109 LEU C . 27757 1 377 . 1 1 109 109 LEU CA C 13 54.267 0.12 . 1 . . . . . 109 LEU CA . 27757 1 378 . 1 1 109 109 LEU CB C 13 41.820 0.00 . 1 . . . . . 109 LEU CB . 27757 1 379 . 1 1 109 109 LEU N N 15 122.510 0.00 . 1 . . . . . 109 LEU N . 27757 1 380 . 1 1 110 110 ALA H H 1 8.112 0.01 . 1 . . . . . 110 ALA H . 27757 1 381 . 1 1 110 110 ALA C C 13 178.095 0.00 . 1 . . . . . 110 ALA C . 27757 1 382 . 1 1 110 110 ALA CA C 13 51.524 0.06 . 1 . . . . . 110 ALA CA . 27757 1 383 . 1 1 110 110 ALA CB C 13 18.619 0.05 . 1 . . . . . 110 ALA CB . 27757 1 384 . 1 1 110 110 ALA N N 15 124.358 0.02 . 1 . . . . . 110 ALA N . 27757 1 385 . 1 1 111 111 ASP H H 1 8.197 0.01 . 1 . . . . . 111 ASP H . 27757 1 386 . 1 1 111 111 ASP C C 13 176.785 0.00 . 1 . . . . . 111 ASP C . 27757 1 387 . 1 1 111 111 ASP CA C 13 53.408 0.02 . 1 . . . . . 111 ASP CA . 27757 1 388 . 1 1 111 111 ASP CB C 13 40.349 0.00 . 1 . . . . . 111 ASP CB . 27757 1 389 . 1 1 111 111 ASP N N 15 120.197 0.00 . 1 . . . . . 111 ASP N . 27757 1 390 . 1 1 112 112 ARG H H 1 7.956 0.01 . 1 . . . . . 112 ARG H . 27757 1 391 . 1 1 112 112 ARG C C 13 176.720 0.00 . 1 . . . . . 112 ARG C . 27757 1 392 . 1 1 112 112 ARG CA C 13 54.825 0.06 . 1 . . . . . 112 ARG CA . 27757 1 393 . 1 1 112 112 ARG CB C 13 30.176 0.07 . 1 . . . . . 112 ARG CB . 27757 1 394 . 1 1 112 112 ARG N N 15 120.806 0.01 . 1 . . . . . 112 ARG N . 27757 1 395 . 1 1 113 113 VAL H H 1 8.475 0.01 . 1 . . . . . 113 VAL H . 27757 1 396 . 1 1 113 113 VAL C C 13 176.162 0.02 . 1 . . . . . 113 VAL C . 27757 1 397 . 1 1 113 113 VAL CA C 13 60.363 0.12 . 1 . . . . . 113 VAL CA . 27757 1 398 . 1 1 113 113 VAL CB C 13 34.929 0.22 . 1 . . . . . 113 VAL CB . 27757 1 399 . 1 1 113 113 VAL N N 15 121.492 0.01 . 1 . . . . . 113 VAL N . 27757 1 400 . 1 1 114 114 LEU H H 1 8.808 0.01 . 1 . . . . . 114 LEU H . 27757 1 401 . 1 1 114 114 LEU C C 13 177.112 0.00 . 1 . . . . . 114 LEU C . 27757 1 402 . 1 1 114 114 LEU CA C 13 54.156 0.15 . 1 . . . . . 114 LEU CA . 27757 1 403 . 1 1 114 114 LEU CB C 13 42.089 0.00 . 1 . . . . . 114 LEU CB . 27757 1 404 . 1 1 114 114 LEU N N 15 128.580 0.02 . 1 . . . . . 114 LEU N . 27757 1 405 . 1 1 115 115 THR H H 1 8.873 0.01 . 1 . . . . . 115 THR H . 27757 1 406 . 1 1 115 115 THR C C 13 177.198 0.02 . 1 . . . . . 115 THR C . 27757 1 407 . 1 1 115 115 THR CA C 13 61.279 0.09 . 1 . . . . . 115 THR CA . 27757 1 408 . 1 1 115 115 THR CB C 13 67.906 0.07 . 1 . . . . . 115 THR CB . 27757 1 409 . 1 1 115 115 THR N N 15 121.388 0.02 . 1 . . . . . 115 THR N . 27757 1 410 . 1 1 116 116 GLY H H 1 7.946 0.00 . 1 . . . . . 116 GLY H . 27757 1 411 . 1 1 116 116 GLY CA C 13 45.344 0.04 . 1 . . . . . 116 GLY CA . 27757 1 412 . 1 1 116 116 GLY N N 15 108.526 0.04 . 1 . . . . . 116 GLY N . 27757 1 413 . 1 1 117 117 TYR H H 1 8.285 0.12 . 1 . . . . . 117 TYR H . 27757 1 414 . 1 1 117 117 TYR C C 13 173.974 0.01 . 1 . . . . . 117 TYR C . 27757 1 415 . 1 1 117 117 TYR CA C 13 56.524 0.10 . 1 . . . . . 117 TYR CA . 27757 1 416 . 1 1 117 117 TYR CB C 13 39.926 0.01 . 1 . . . . . 117 TYR CB . 27757 1 417 . 1 1 117 117 TYR N N 15 115.779 0.02 . 1 . . . . . 117 TYR N . 27757 1 418 . 1 1 118 118 GLN H H 1 9.090 0.00 . 1 . . . . . 118 GLN H . 27757 1 419 . 1 1 118 118 GLN C C 13 177.505 0.00 . 1 . . . . . 118 GLN C . 27757 1 420 . 1 1 118 118 GLN CA C 13 53.544 0.09 . 1 . . . . . 118 GLN CA . 27757 1 421 . 1 1 118 118 GLN CB C 13 31.905 0.00 . 1 . . . . . 118 GLN CB . 27757 1 422 . 1 1 118 118 GLN N N 15 117.716 0.02 . 1 . . . . . 118 GLN N . 27757 1 423 . 1 1 119 119 VAL H H 1 8.282 0.01 . 1 . . . . . 119 VAL H . 27757 1 424 . 1 1 119 119 VAL C C 13 175.368 0.01 . 1 . . . . . 119 VAL C . 27757 1 425 . 1 1 119 119 VAL CA C 13 59.166 0.07 . 1 . . . . . 119 VAL CA . 27757 1 426 . 1 1 119 119 VAL CB C 13 32.459 0.02 . 1 . . . . . 119 VAL CB . 27757 1 427 . 1 1 119 119 VAL N N 15 115.175 0.07 . 1 . . . . . 119 VAL N . 27757 1 428 . 1 1 120 120 ASP H H 1 8.843 0.01 . 1 . . . . . 120 ASP H . 27757 1 429 . 1 1 120 120 ASP C C 13 176.954 0.03 . 1 . . . . . 120 ASP C . 27757 1 430 . 1 1 120 120 ASP CA C 13 54.475 0.06 . 1 . . . . . 120 ASP CA . 27757 1 431 . 1 1 120 120 ASP CB C 13 37.961 0.02 . 1 . . . . . 120 ASP CB . 27757 1 432 . 1 1 120 120 ASP N N 15 116.610 0.01 . 1 . . . . . 120 ASP N . 27757 1 433 . 1 1 121 121 LYS H H 1 7.279 0.01 . 1 . . . . . 121 LYS H . 27757 1 434 . 1 1 121 121 LYS C C 13 176.973 0.00 . 1 . . . . . 121 LYS C . 27757 1 435 . 1 1 121 121 LYS CA C 13 51.202 0.04 . 1 . . . . . 121 LYS CA . 27757 1 436 . 1 1 121 121 LYS CB C 13 30.455 0.05 . 1 . . . . . 121 LYS CB . 27757 1 437 . 1 1 121 121 LYS N N 15 114.395 0.00 . 1 . . . . . 121 LYS N . 27757 1 438 . 1 1 122 122 ASN H H 1 8.808 0.01 . 1 . . . . . 122 ASN H . 27757 1 439 . 1 1 122 122 ASN C C 13 177.868 0.01 . 1 . . . . . 122 ASN C . 27757 1 440 . 1 1 122 122 ASN CA C 13 50.514 0.06 . 1 . . . . . 122 ASN CA . 27757 1 441 . 1 1 122 122 ASN CB C 13 39.874 0.09 . 1 . . . . . 122 ASN CB . 27757 1 442 . 1 1 122 122 ASN N N 15 119.222 0.02 . 1 . . . . . 122 ASN N . 27757 1 443 . 1 1 123 123 LYS H H 1 8.645 0.01 . 1 . . . . . 123 LYS H . 27757 1 444 . 1 1 123 123 LYS C C 13 178.010 0.00 . 1 . . . . . 123 LYS C . 27757 1 445 . 1 1 123 123 LYS CA C 13 59.283 0.01 . 1 . . . . . 123 LYS CA . 27757 1 446 . 1 1 123 123 LYS CB C 13 31.804 0.00 . 1 . . . . . 123 LYS CB . 27757 1 447 . 1 1 123 123 LYS N N 15 124.132 0.02 . 1 . . . . . 123 LYS N . 27757 1 448 . 1 1 124 124 ASP H H 1 7.926 0.01 . 1 . . . . . 124 ASP H . 27757 1 449 . 1 1 124 124 ASP C C 13 177.897 0.00 . 1 . . . . . 124 ASP C . 27757 1 450 . 1 1 124 124 ASP CA C 13 53.282 0.06 . 1 . . . . . 124 ASP CA . 27757 1 451 . 1 1 124 124 ASP CB C 13 39.951 0.06 . 1 . . . . . 124 ASP CB . 27757 1 452 . 1 1 124 124 ASP N N 15 113.214 0.01 . 1 . . . . . 124 ASP N . 27757 1 453 . 1 1 125 125 ASP H H 1 7.010 0.00 . 1 . . . . . 125 ASP H . 27757 1 454 . 1 1 125 125 ASP C C 13 179.018 0.00 . 1 . . . . . 125 ASP C . 27757 1 455 . 1 1 125 125 ASP CA C 13 54.730 0.04 . 1 . . . . . 125 ASP CA . 27757 1 456 . 1 1 125 125 ASP CB C 13 40.866 0.00 . 1 . . . . . 125 ASP CB . 27757 1 457 . 1 1 125 125 ASP N N 15 119.684 0.02 . 1 . . . . . 125 ASP N . 27757 1 458 . 1 1 126 126 GLU C C 13 178.366 0.01 . 1 . . . . . 126 GLU C . 27757 1 459 . 1 1 126 126 GLU CA C 13 55.556 0.01 . 1 . . . . . 126 GLU CA . 27757 1 460 . 1 1 126 126 GLU CB C 13 29.535 0.02 . 1 . . . . . 126 GLU CB . 27757 1 461 . 1 1 127 127 LEU H H 1 9.086 0.01 . 1 . . . . . 127 LEU H . 27757 1 462 . 1 1 127 127 LEU CA C 13 54.096 0.07 . 1 . . . . . 127 LEU CA . 27757 1 463 . 1 1 127 127 LEU CB C 13 41.983 0.00 . 1 . . . . . 127 LEU CB . 27757 1 464 . 1 1 127 127 LEU N N 15 126.038 0.04 . 1 . . . . . 127 LEU N . 27757 1 465 . 1 1 128 128 THR C C 13 174.807 0.00 . 1 . . . . . 128 THR C . 27757 1 466 . 1 1 128 128 THR CA C 13 58.791 0.04 . 1 . . . . . 128 THR CA . 27757 1 467 . 1 1 128 128 THR CB C 13 70.312 0.00 . 1 . . . . . 128 THR CB . 27757 1 468 . 1 1 129 129 GLY H H 1 8.189 0.01 . 1 . . . . . 129 GLY H . 27757 1 469 . 1 1 129 129 GLY C C 13 175.963 1.11 . 1 . . . . . 129 GLY C . 27757 1 470 . 1 1 129 129 GLY CA C 13 44.843 0.04 . 1 . . . . . 129 GLY CA . 27757 1 471 . 1 1 129 129 GLY N N 15 106.812 0.01 . 1 . . . . . 129 GLY N . 27757 1 472 . 1 1 130 130 PHE H H 1 7.161 0.01 . 1 . . . . . 130 PHE H . 27757 1 473 . 1 1 130 130 PHE C C 13 179.971 0.00 . 1 . . . . . 130 PHE C . 27757 1 474 . 1 1 130 130 PHE CA C 13 57.744 0.12 . 1 . . . . . 130 PHE CA . 27757 1 475 . 1 1 130 130 PHE CB C 13 37.979 0.00 . 1 . . . . . 130 PHE CB . 27757 1 476 . 1 1 130 130 PHE N N 15 123.905 0.01 . 1 . . . . . 130 PHE N . 27757 1 stop_ save_