data_25272 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25272 _Entry.Title ; Backbone 1H, 13C and 15N and 13Ca and 13Cb chemical shift assignment of Bet v 1.0101 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-08 _Entry.Accession_date 2014-10-08 _Entry.Last_release_date 2014-10-08 _Entry.Original_release_date 2014-10-08 _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 Sarina Grutsch . . . . 25272 2 Julian Fuchs . E. . . 25272 3 Regina Fischer . . . . 25272 4 Stefan Kofler . . . . 25272 5 Marium Bibi . . . . 25272 6 Claudia Asam . . . . 25272 7 Michael Wallner . . . . 25272 8 'F tima' Ferreira . . . . 25272 9 Hans Brandstetter . . . . 25272 10 Klaus Liedl . R. . . 25272 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Innsbruck' . 25272 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25272 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 406 25272 '15N chemical shifts' 144 25272 '1H chemical shifts' 144 25272 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 . . 2019-07-11 . original BMRB . 25272 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4417 . 25272 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25272 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25517162 _Citation.Full_citation . _Citation.Title ; Ligand binding modulates the structural dynamics and compactness of the major birch pollen allergen ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 107 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 2972 _Citation.Page_last 2981 _Citation.Year 2014 _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 Sarina Grutsch S. . . . 25272 1 2 Julian Fuchs J. E. . . 25272 1 3 Regina Freier R. . . . 25272 1 4 Stefan Kofler S. . . . 25272 1 5 Marium Bibi M. . . . 25272 1 6 Claudia Asam C. . . . 25272 1 7 Michael Wallner M. . . . 25272 1 8 Fatima Ferreira F. . . . 25272 1 9 Hans Brandstetter H. . . . 25272 1 10 Klaus Liedl K. R. . . 25272 1 11 Martin Tollinger M. . . . 25272 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Bet v 1' 25272 1 CPMG 25272 1 NMR 25272 1 'isothermal titration calorimetry' 25272 1 'ligand interaction' 25272 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25272 _Assembly.ID 1 _Assembly.Name 'major birch pollen allergen' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 17439.6 _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 'major birch pollen allergen' 1 $major_birch_pollen_allergen A . yes native no no . . . 25272 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_major_birch_pollen_allergen _Entity.Sf_category entity _Entity.Sf_framecode major_birch_pollen_allergen _Entity.Entry_ID 25272 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name major_birch_pollen_allergen _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 ; GVFNYETETTSVIPAARLFK AFILDGDNLFPKVAPQAISS VENIEGNGGPGTIKKISFPE GFPFKYVKDRVDEVDHTNFK YNYSVIEGGPIGDTLEKISN EIKIVATPDGGSILKISNKY HTKGDHEVKAEQVKASKEMG ETLLRAVESYLLAHSDAYN ; _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 '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 . GLY . 25272 1 2 . VAL . 25272 1 3 . PHE . 25272 1 4 . ASN . 25272 1 5 . TYR . 25272 1 6 . GLU . 25272 1 7 . THR . 25272 1 8 . GLU . 25272 1 9 . THR . 25272 1 10 . THR . 25272 1 11 . SER . 25272 1 12 . VAL . 25272 1 13 . ILE . 25272 1 14 . PRO . 25272 1 15 . ALA . 25272 1 16 . ALA . 25272 1 17 . ARG . 25272 1 18 . LEU . 25272 1 19 . PHE . 25272 1 20 . LYS . 25272 1 21 . ALA . 25272 1 22 . PHE . 25272 1 23 . ILE . 25272 1 24 . LEU . 25272 1 25 . ASP . 25272 1 26 . GLY . 25272 1 27 . ASP . 25272 1 28 . ASN . 25272 1 29 . LEU . 25272 1 30 . PHE . 25272 1 31 . PRO . 25272 1 32 . LYS . 25272 1 33 . VAL . 25272 1 34 . ALA . 25272 1 35 . PRO . 25272 1 36 . GLN . 25272 1 37 . ALA . 25272 1 38 . ILE . 25272 1 39 . SER . 25272 1 40 . SER . 25272 1 41 . VAL . 25272 1 42 . GLU . 25272 1 43 . ASN . 25272 1 44 . ILE . 25272 1 45 . GLU . 25272 1 46 . GLY . 25272 1 47 . ASN . 25272 1 48 . GLY . 25272 1 49 . GLY . 25272 1 50 . PRO . 25272 1 51 . GLY . 25272 1 52 . THR . 25272 1 53 . ILE . 25272 1 54 . LYS . 25272 1 55 . LYS . 25272 1 56 . ILE . 25272 1 57 . SER . 25272 1 58 . PHE . 25272 1 59 . PRO . 25272 1 60 . GLU . 25272 1 61 . GLY . 25272 1 62 . PHE . 25272 1 63 . PRO . 25272 1 64 . PHE . 25272 1 65 . LYS . 25272 1 66 . TYR . 25272 1 67 . VAL . 25272 1 68 . LYS . 25272 1 69 . ASP . 25272 1 70 . ARG . 25272 1 71 . VAL . 25272 1 72 . ASP . 25272 1 73 . GLU . 25272 1 74 . VAL . 25272 1 75 . ASP . 25272 1 76 . HIS . 25272 1 77 . THR . 25272 1 78 . ASN . 25272 1 79 . PHE . 25272 1 80 . LYS . 25272 1 81 . TYR . 25272 1 82 . ASN . 25272 1 83 . TYR . 25272 1 84 . SER . 25272 1 85 . VAL . 25272 1 86 . ILE . 25272 1 87 . GLU . 25272 1 88 . GLY . 25272 1 89 . GLY . 25272 1 90 . PRO . 25272 1 91 . ILE . 25272 1 92 . GLY . 25272 1 93 . ASP . 25272 1 94 . THR . 25272 1 95 . LEU . 25272 1 96 . GLU . 25272 1 97 . LYS . 25272 1 98 . ILE . 25272 1 99 . SER . 25272 1 100 . ASN . 25272 1 101 . GLU . 25272 1 102 . ILE . 25272 1 103 . LYS . 25272 1 104 . ILE . 25272 1 105 . VAL . 25272 1 106 . ALA . 25272 1 107 . THR . 25272 1 108 . PRO . 25272 1 109 . ASP . 25272 1 110 . GLY . 25272 1 111 . GLY . 25272 1 112 . SER . 25272 1 113 . ILE . 25272 1 114 . LEU . 25272 1 115 . LYS . 25272 1 116 . ILE . 25272 1 117 . SER . 25272 1 118 . ASN . 25272 1 119 . LYS . 25272 1 120 . TYR . 25272 1 121 . HIS . 25272 1 122 . THR . 25272 1 123 . LYS . 25272 1 124 . GLY . 25272 1 125 . ASP . 25272 1 126 . HIS . 25272 1 127 . GLU . 25272 1 128 . VAL . 25272 1 129 . LYS . 25272 1 130 . ALA . 25272 1 131 . GLU . 25272 1 132 . GLN . 25272 1 133 . VAL . 25272 1 134 . LYS . 25272 1 135 . ALA . 25272 1 136 . SER . 25272 1 137 . LYS . 25272 1 138 . GLU . 25272 1 139 . MET . 25272 1 140 . GLY . 25272 1 141 . GLU . 25272 1 142 . THR . 25272 1 143 . LEU . 25272 1 144 . LEU . 25272 1 145 . ARG . 25272 1 146 . ALA . 25272 1 147 . VAL . 25272 1 148 . GLU . 25272 1 149 . SER . 25272 1 150 . TYR . 25272 1 151 . LEU . 25272 1 152 . LEU . 25272 1 153 . ALA . 25272 1 154 . HIS . 25272 1 155 . SER . 25272 1 156 . ASP . 25272 1 157 . ALA . 25272 1 158 . TYR . 25272 1 159 . ASN . 25272 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 25272 1 . VAL 2 2 25272 1 . PHE 3 3 25272 1 . ASN 4 4 25272 1 . TYR 5 5 25272 1 . GLU 6 6 25272 1 . THR 7 7 25272 1 . GLU 8 8 25272 1 . THR 9 9 25272 1 . THR 10 10 25272 1 . SER 11 11 25272 1 . VAL 12 12 25272 1 . ILE 13 13 25272 1 . PRO 14 14 25272 1 . ALA 15 15 25272 1 . ALA 16 16 25272 1 . ARG 17 17 25272 1 . LEU 18 18 25272 1 . PHE 19 19 25272 1 . LYS 20 20 25272 1 . ALA 21 21 25272 1 . PHE 22 22 25272 1 . ILE 23 23 25272 1 . LEU 24 24 25272 1 . ASP 25 25 25272 1 . GLY 26 26 25272 1 . ASP 27 27 25272 1 . ASN 28 28 25272 1 . LEU 29 29 25272 1 . PHE 30 30 25272 1 . PRO 31 31 25272 1 . LYS 32 32 25272 1 . VAL 33 33 25272 1 . ALA 34 34 25272 1 . PRO 35 35 25272 1 . GLN 36 36 25272 1 . ALA 37 37 25272 1 . ILE 38 38 25272 1 . SER 39 39 25272 1 . SER 40 40 25272 1 . VAL 41 41 25272 1 . GLU 42 42 25272 1 . ASN 43 43 25272 1 . ILE 44 44 25272 1 . GLU 45 45 25272 1 . GLY 46 46 25272 1 . ASN 47 47 25272 1 . GLY 48 48 25272 1 . GLY 49 49 25272 1 . PRO 50 50 25272 1 . GLY 51 51 25272 1 . THR 52 52 25272 1 . ILE 53 53 25272 1 . LYS 54 54 25272 1 . LYS 55 55 25272 1 . ILE 56 56 25272 1 . SER 57 57 25272 1 . PHE 58 58 25272 1 . PRO 59 59 25272 1 . GLU 60 60 25272 1 . GLY 61 61 25272 1 . PHE 62 62 25272 1 . PRO 63 63 25272 1 . PHE 64 64 25272 1 . LYS 65 65 25272 1 . TYR 66 66 25272 1 . VAL 67 67 25272 1 . LYS 68 68 25272 1 . ASP 69 69 25272 1 . ARG 70 70 25272 1 . VAL 71 71 25272 1 . ASP 72 72 25272 1 . GLU 73 73 25272 1 . VAL 74 74 25272 1 . ASP 75 75 25272 1 . HIS 76 76 25272 1 . THR 77 77 25272 1 . ASN 78 78 25272 1 . PHE 79 79 25272 1 . LYS 80 80 25272 1 . TYR 81 81 25272 1 . ASN 82 82 25272 1 . TYR 83 83 25272 1 . SER 84 84 25272 1 . VAL 85 85 25272 1 . ILE 86 86 25272 1 . GLU 87 87 25272 1 . GLY 88 88 25272 1 . GLY 89 89 25272 1 . PRO 90 90 25272 1 . ILE 91 91 25272 1 . GLY 92 92 25272 1 . ASP 93 93 25272 1 . THR 94 94 25272 1 . LEU 95 95 25272 1 . GLU 96 96 25272 1 . LYS 97 97 25272 1 . ILE 98 98 25272 1 . SER 99 99 25272 1 . ASN 100 100 25272 1 . GLU 101 101 25272 1 . ILE 102 102 25272 1 . LYS 103 103 25272 1 . ILE 104 104 25272 1 . VAL 105 105 25272 1 . ALA 106 106 25272 1 . THR 107 107 25272 1 . PRO 108 108 25272 1 . ASP 109 109 25272 1 . GLY 110 110 25272 1 . GLY 111 111 25272 1 . SER 112 112 25272 1 . ILE 113 113 25272 1 . LEU 114 114 25272 1 . LYS 115 115 25272 1 . ILE 116 116 25272 1 . SER 117 117 25272 1 . ASN 118 118 25272 1 . LYS 119 119 25272 1 . TYR 120 120 25272 1 . HIS 121 121 25272 1 . THR 122 122 25272 1 . LYS 123 123 25272 1 . GLY 124 124 25272 1 . ASP 125 125 25272 1 . HIS 126 126 25272 1 . GLU 127 127 25272 1 . VAL 128 128 25272 1 . LYS 129 129 25272 1 . ALA 130 130 25272 1 . GLU 131 131 25272 1 . GLN 132 132 25272 1 . VAL 133 133 25272 1 . LYS 134 134 25272 1 . ALA 135 135 25272 1 . SER 136 136 25272 1 . LYS 137 137 25272 1 . GLU 138 138 25272 1 . MET 139 139 25272 1 . GLY 140 140 25272 1 . GLU 141 141 25272 1 . THR 142 142 25272 1 . LEU 143 143 25272 1 . LEU 144 144 25272 1 . ARG 145 145 25272 1 . ALA 146 146 25272 1 . VAL 147 147 25272 1 . GLU 148 148 25272 1 . SER 149 149 25272 1 . TYR 150 150 25272 1 . LEU 151 151 25272 1 . LEU 152 152 25272 1 . ALA 153 153 25272 1 . HIS 154 154 25272 1 . SER 155 155 25272 1 . ASP 156 156 25272 1 . ALA 157 157 25272 1 . TYR 158 158 25272 1 . ASN 159 159 25272 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 25272 _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 $major_birch_pollen_allergen . 3505 organism . 'Betula verrucosa' 'European white birch' . . Eukaryota Viridiplantae Betula verrucosa . . . . . . . . . . . . . 25272 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 25272 _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 $major_birch_pollen_allergen . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28b . . . 25272 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25272 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'major birch pollen allergen' '[U-100% 13C; U-100% 15N]' . . 1 $major_birch_pollen_allergen . . 0.5-1 . . mM . . . . 25272 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 25272 _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' 5 . mM 25272 1 pH 8.0 . pH 25272 1 pressure 1 . atm 25272 1 temperature 298 . K 25272 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25272 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25272 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25272 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25272 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25272 _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 Agilent DD2 . 500 . . . 25272 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 25272 _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 . . . . . . . . . . . . . . . . 25272 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25272 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25272 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25272 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 25272 _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 TSP 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . 25272 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 25272 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 na indirect 0.0986883158 . . . . . 25272 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 25272 _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' . . . 25272 1 2 '3D HNCACB' . . . 25272 1 3 '3D HNCO' . . . 25272 1 4 '3D CBCA(CO)NH' . . . 25272 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 1 1 GLY C C 13 169.16229 0 . 1 . . . . . 1 GLY C . 25272 1 2 . 1 1 2 2 VAL H H 1 8.06701 0.000686 . 1 . . . . . 2 VAL H . 25272 1 3 . 1 1 2 2 VAL C C 13 174.65048 0 . 1 . . . . . 2 VAL C . 25272 1 4 . 1 1 2 2 VAL CA C 13 61.32787 0 . 1 . . . . . 2 VAL CA . 25272 1 5 . 1 1 2 2 VAL CB C 13 33.86323 0 . 1 . . . . . 2 VAL CB . 25272 1 6 . 1 1 2 2 VAL N N 15 120.30331 0.02123 . 1 . . . . . 2 VAL N . 25272 1 7 . 1 1 3 3 PHE H H 1 8.72487 0.00278 . 1 . . . . . 3 PHE H . 25272 1 8 . 1 1 3 3 PHE C C 13 173.80671 0 . 1 . . . . . 3 PHE C . 25272 1 9 . 1 1 3 3 PHE CA C 13 56.76737 0 . 1 . . . . . 3 PHE CA . 25272 1 10 . 1 1 3 3 PHE CB C 13 42.58383 0 . 1 . . . . . 3 PHE CB . 25272 1 11 . 1 1 3 3 PHE N N 15 126.33052 0.02371 . 1 . . . . . 3 PHE N . 25272 1 12 . 1 1 4 4 ASN H H 1 8.70611 0.0022 . 1 . . . . . 4 ASN H . 25272 1 13 . 1 1 4 4 ASN C C 13 173.86265 0 . 1 . . . . . 4 ASN C . 25272 1 14 . 1 1 4 4 ASN CA C 13 52.61069 0 . 1 . . . . . 4 ASN CA . 25272 1 15 . 1 1 4 4 ASN CB C 13 41.48447 0 . 1 . . . . . 4 ASN CB . 25272 1 16 . 1 1 4 4 ASN N N 15 123.28227 0.03862 . 1 . . . . . 4 ASN N . 25272 1 17 . 1 1 5 5 TYR H H 1 9.0344 0.00176 . 1 . . . . . 5 TYR H . 25272 1 18 . 1 1 5 5 TYR C C 13 174.63393 0 . 1 . . . . . 5 TYR C . 25272 1 19 . 1 1 5 5 TYR CA C 13 57.9343 0 . 1 . . . . . 5 TYR CA . 25272 1 20 . 1 1 5 5 TYR CB C 13 41.35354 0 . 1 . . . . . 5 TYR CB . 25272 1 21 . 1 1 5 5 TYR N N 15 124.59408 0.05177 . 1 . . . . . 5 TYR N . 25272 1 22 . 1 1 6 6 GLU H H 1 8.66221 0.00189 . 1 . . . . . 6 GLU H . 25272 1 23 . 1 1 6 6 GLU C C 13 175.93215 0 . 1 . . . . . 6 GLU C . 25272 1 24 . 1 1 6 6 GLU CA C 13 55.17898 0 . 1 . . . . . 6 GLU CA . 25272 1 25 . 1 1 6 6 GLU CB C 13 33.13452 0 . 1 . . . . . 6 GLU CB . 25272 1 26 . 1 1 6 6 GLU N N 15 123.59824 0.00959 . 1 . . . . . 6 GLU N . 25272 1 27 . 1 1 7 7 THR H H 1 9.09154 0.00202 . 1 . . . . . 7 THR H . 25272 1 28 . 1 1 7 7 THR C C 13 172.64677 0 . 1 . . . . . 7 THR C . 25272 1 29 . 1 1 7 7 THR CA C 13 61.07122 0 . 1 . . . . . 7 THR CA . 25272 1 30 . 1 1 7 7 THR CB C 13 71.85267 0 . 1 . . . . . 7 THR CB . 25272 1 31 . 1 1 7 7 THR N N 15 116.84731 0.05365 . 1 . . . . . 7 THR N . 25272 1 32 . 1 1 8 8 GLU H H 1 8.47171 0.00331 . 1 . . . . . 8 GLU H . 25272 1 33 . 1 1 8 8 GLU C C 13 175.40427 0 . 1 . . . . . 8 GLU C . 25272 1 34 . 1 1 8 8 GLU CA C 13 55.07068 0 . 1 . . . . . 8 GLU CA . 25272 1 35 . 1 1 8 8 GLU CB C 13 33.4745 0 . 1 . . . . . 8 GLU CB . 25272 1 36 . 1 1 8 8 GLU N N 15 122.76871 0.03452 . 1 . . . . . 8 GLU N . 25272 1 37 . 1 1 9 9 THR H H 1 8.6353 0.00312 . 1 . . . . . 9 THR H . 25272 1 38 . 1 1 9 9 THR C C 13 172.64821 0 . 1 . . . . . 9 THR C . 25272 1 39 . 1 1 9 9 THR CA C 13 60.56933 0 . 1 . . . . . 9 THR CA . 25272 1 40 . 1 1 9 9 THR CB C 13 70.57426 0 . 1 . . . . . 9 THR CB . 25272 1 41 . 1 1 9 9 THR N N 15 119.24636 0.00447 . 1 . . . . . 9 THR N . 25272 1 42 . 1 1 10 10 THR H H 1 8.48337 0.00337 . 1 . . . . . 10 THR H . 25272 1 43 . 1 1 10 10 THR C C 13 173.57803 0 . 1 . . . . . 10 THR C . 25272 1 44 . 1 1 10 10 THR CA C 13 61.23601 0 . 1 . . . . . 10 THR CA . 25272 1 45 . 1 1 10 10 THR CB C 13 71.01063 0 . 1 . . . . . 10 THR CB . 25272 1 46 . 1 1 10 10 THR N N 15 116.53744 0.02402 . 1 . . . . . 10 THR N . 25272 1 47 . 1 1 11 11 SER H H 1 8.88086 0.0044 . 1 . . . . . 11 SER H . 25272 1 48 . 1 1 11 11 SER C C 13 174.78485 0 . 1 . . . . . 11 SER C . 25272 1 49 . 1 1 11 11 SER CA C 13 55.97552 0 . 1 . . . . . 11 SER CA . 25272 1 50 . 1 1 11 11 SER CB C 13 65.46067 0 . 1 . . . . . 11 SER CB . 25272 1 51 . 1 1 11 11 SER N N 15 114.55136 0.00591 . 1 . . . . . 11 SER N . 25272 1 52 . 1 1 12 12 VAL H H 1 7.72856 0.00255 . 1 . . . . . 12 VAL H . 25272 1 53 . 1 1 12 12 VAL C C 13 175.90707 0 . 1 . . . . . 12 VAL C . 25272 1 54 . 1 1 12 12 VAL CA C 13 61.79421 0 . 1 . . . . . 12 VAL CA . 25272 1 55 . 1 1 12 12 VAL CB C 13 31.6732 0 . 1 . . . . . 12 VAL CB . 25272 1 56 . 1 1 12 12 VAL N N 15 119.00055 0.04762 . 1 . . . . . 12 VAL N . 25272 1 57 . 1 1 13 13 ILE H H 1 8.53214 0.0054 . 1 . . . . . 13 ILE H . 25272 1 58 . 1 1 13 13 ILE CA C 13 55.33276 0 . 1 . . . . . 13 ILE CA . 25272 1 59 . 1 1 13 13 ILE CB C 13 36.42615 0 . 1 . . . . . 13 ILE CB . 25272 1 60 . 1 1 13 13 ILE N N 15 124.82227 0.03106 . 1 . . . . . 13 ILE N . 25272 1 61 . 1 1 14 14 PRO C C 13 177.25524 0 . 1 . . . . . 14 PRO C . 25272 1 62 . 1 1 15 15 ALA H H 1 8.19941 0.01457 . 1 . . . . . 15 ALA H . 25272 1 63 . 1 1 15 15 ALA C C 13 178.03739 0 . 1 . . . . . 15 ALA C . 25272 1 64 . 1 1 15 15 ALA CA C 13 55.80417 0 . 1 . . . . . 15 ALA CA . 25272 1 65 . 1 1 15 15 ALA CB C 13 19.22744 0 . 1 . . . . . 15 ALA CB . 25272 1 66 . 1 1 15 15 ALA N N 15 125.35748 0.04347 . 1 . . . . . 15 ALA N . 25272 1 67 . 1 1 16 16 ALA H H 1 8.54033 0.00682 . 1 . . . . . 16 ALA H . 25272 1 68 . 1 1 16 16 ALA C C 13 179.84295 0 . 1 . . . . . 16 ALA C . 25272 1 69 . 1 1 16 16 ALA CA C 13 55.34093 0 . 1 . . . . . 16 ALA CA . 25272 1 70 . 1 1 16 16 ALA CB C 13 18.3969 0 . 1 . . . . . 16 ALA CB . 25272 1 71 . 1 1 16 16 ALA N N 15 116.91681 0.0485 . 1 . . . . . 16 ALA N . 25272 1 72 . 1 1 17 17 ARG H H 1 6.79354 0.01101 . 1 . . . . . 17 ARG H . 25272 1 73 . 1 1 17 17 ARG C C 13 177.20363 0 . 1 . . . . . 17 ARG C . 25272 1 74 . 1 1 17 17 ARG CA C 13 58.91227 0 . 1 . . . . . 17 ARG CA . 25272 1 75 . 1 1 17 17 ARG CB C 13 30.75417 0 . 1 . . . . . 17 ARG CB . 25272 1 76 . 1 1 17 17 ARG N N 15 117.66709 0.00886 . 1 . . . . . 17 ARG N . 25272 1 77 . 1 1 18 18 LEU H H 1 8.27704 0.02568 . 1 . . . . . 18 LEU H . 25272 1 78 . 1 1 18 18 LEU C C 13 178.70017 0 . 1 . . . . . 18 LEU C . 25272 1 79 . 1 1 18 18 LEU CA C 13 57.60655 0 . 1 . . . . . 18 LEU CA . 25272 1 80 . 1 1 18 18 LEU CB C 13 41.36864 0 . 1 . . . . . 18 LEU CB . 25272 1 81 . 1 1 18 18 LEU N N 15 118.7914 0.3028 . 1 . . . . . 18 LEU N . 25272 1 82 . 1 1 19 19 PHE H H 1 8.84592 0.01087 . 1 . . . . . 19 PHE H . 25272 1 83 . 1 1 19 19 PHE C C 13 177.29289 0 . 1 . . . . . 19 PHE C . 25272 1 84 . 1 1 19 19 PHE CA C 13 62.47761 0 . 1 . . . . . 19 PHE CA . 25272 1 85 . 1 1 19 19 PHE CB C 13 39.52502 0 . 1 . . . . . 19 PHE CB . 25272 1 86 . 1 1 19 19 PHE N N 15 118.60961 0.10513 . 1 . . . . . 19 PHE N . 25272 1 87 . 1 1 20 20 LYS H H 1 7.54486 0.02556 . 1 . . . . . 20 LYS H . 25272 1 88 . 1 1 20 20 LYS C C 13 176.49047 0 . 1 . . . . . 20 LYS C . 25272 1 89 . 1 1 20 20 LYS CA C 13 60.09988 0 . 1 . . . . . 20 LYS CA . 25272 1 90 . 1 1 20 20 LYS CB C 13 33.43515 0 . 1 . . . . . 20 LYS CB . 25272 1 91 . 1 1 20 20 LYS N N 15 117.83739 0.04243 . 1 . . . . . 20 LYS N . 25272 1 92 . 1 1 21 21 ALA H H 1 7.31995 0.01815 . 1 . . . . . 21 ALA H . 25272 1 93 . 1 1 21 21 ALA C C 13 174.96893 0 . 1 . . . . . 21 ALA C . 25272 1 94 . 1 1 21 21 ALA CA C 13 54.17827 0 . 1 . . . . . 21 ALA CA . 25272 1 95 . 1 1 21 21 ALA CB C 13 21.58529 0 . 1 . . . . . 21 ALA CB . 25272 1 96 . 1 1 21 21 ALA N N 15 118.6856 0.16363 . 1 . . . . . 21 ALA N . 25272 1 97 . 1 1 22 22 PHE H H 1 8.517 0.04311 . 1 . . . . . 22 PHE H . 25272 1 98 . 1 1 22 22 PHE CA C 13 59.91066 0 . 1 . . . . . 22 PHE CA . 25272 1 99 . 1 1 22 22 PHE CB C 13 41.58918 0 . 1 . . . . . 22 PHE CB . 25272 1 100 . 1 1 22 22 PHE N N 15 112.28548 0.10375 . 1 . . . . . 22 PHE N . 25272 1 101 . 1 1 23 23 ILE H H 1 6.6986 0 . 1 . . . . . 23 ILE H . 25272 1 102 . 1 1 23 23 ILE C C 13 178.12711 0 . 1 . . . . . 23 ILE C . 25272 1 103 . 1 1 23 23 ILE N N 15 110.06843 0 . 1 . . . . . 23 ILE N . 25272 1 104 . 1 1 24 24 LEU H H 1 7.43286 0.00296 . 1 . . . . . 24 LEU H . 25272 1 105 . 1 1 24 24 LEU C C 13 178.50568 0 . 1 . . . . . 24 LEU C . 25272 1 106 . 1 1 24 24 LEU CA C 13 57.33887 0 . 1 . . . . . 24 LEU CA . 25272 1 107 . 1 1 24 24 LEU CB C 13 39.72173 0 . 1 . . . . . 24 LEU CB . 25272 1 108 . 1 1 24 24 LEU N N 15 115.66106 0.01291 . 1 . . . . . 24 LEU N . 25272 1 109 . 1 1 25 25 ASP H H 1 6.98918 0.00331 . 1 . . . . . 25 ASP H . 25272 1 110 . 1 1 25 25 ASP C C 13 177.590 0 . 1 . . . . . 25 ASP C . 25272 1 111 . 1 1 25 25 ASP CA C 13 52.54663 0 . 1 . . . . . 25 ASP CA . 25272 1 112 . 1 1 25 25 ASP CB C 13 43.57953 0 . 1 . . . . . 25 ASP CB . 25272 1 113 . 1 1 25 25 ASP N N 15 116.49493 0.00749 . 1 . . . . . 25 ASP N . 25272 1 114 . 1 1 26 26 GLY H H 1 6.1937 0.00742 . 1 . . . . . 26 GLY H . 25272 1 115 . 1 1 26 26 GLY C C 13 173.98347 0 . 1 . . . . . 26 GLY C . 25272 1 116 . 1 1 26 26 GLY CA C 13 47.33067 0 . 1 . . . . . 26 GLY CA . 25272 1 117 . 1 1 26 26 GLY N N 15 107.84812 0.08534 . 1 . . . . . 26 GLY N . 25272 1 118 . 1 1 27 27 ASP H H 1 7.9225 0.0084 . 1 . . . . . 27 ASP H . 25272 1 119 . 1 1 27 27 ASP C C 13 176.69107 0 . 1 . . . . . 27 ASP C . 25272 1 120 . 1 1 27 27 ASP CA C 13 56.94336 0 . 1 . . . . . 27 ASP CA . 25272 1 121 . 1 1 27 27 ASP CB C 13 39.85598 0 . 1 . . . . . 27 ASP CB . 25272 1 122 . 1 1 27 27 ASP N N 15 117.59445 0.09345 . 1 . . . . . 27 ASP N . 25272 1 123 . 1 1 28 28 ASN H H 1 6.79705 0.00406 . 1 . . . . . 28 ASN H . 25272 1 124 . 1 1 28 28 ASN C C 13 176.66 0 . 1 . . . . . 28 ASN C . 25272 1 125 . 1 1 28 28 ASN CA C 13 53.91458 0 . 1 . . . . . 28 ASN CA . 25272 1 126 . 1 1 28 28 ASN CB C 13 40.11807 0 . 1 . . . . . 28 ASN CB . 25272 1 127 . 1 1 28 28 ASN N N 15 111.73044 0.02633 . 1 . . . . . 28 ASN N . 25272 1 128 . 1 1 29 29 LEU H H 1 8.06834 0.00406 . 1 . . . . . 29 LEU H . 25272 1 129 . 1 1 29 29 LEU C C 13 179.24644 0 . 1 . . . . . 29 LEU C . 25272 1 130 . 1 1 29 29 LEU CA C 13 57.0643 0 . 1 . . . . . 29 LEU CA . 25272 1 131 . 1 1 29 29 LEU CB C 13 43.56921 0 . 1 . . . . . 29 LEU CB . 25272 1 132 . 1 1 29 29 LEU N N 15 118.98612 0.00331 . 1 . . . . . 29 LEU N . 25272 1 133 . 1 1 30 30 PHE H H 1 9.09863 0.01931 . 1 . . . . . 30 PHE H . 25272 1 134 . 1 1 30 30 PHE CA C 13 59.99964 0 . 1 . . . . . 30 PHE CA . 25272 1 135 . 1 1 30 30 PHE CB C 13 35.42547 0 . 1 . . . . . 30 PHE CB . 25272 1 136 . 1 1 30 30 PHE N N 15 118.20429 0.15334 . 1 . . . . . 30 PHE N . 25272 1 137 . 1 1 31 31 PRO C C 13 177.27688 0 . 1 . . . . . 31 PRO C . 25272 1 138 . 1 1 32 32 LYS H H 1 6.84707 0.02638 . 1 . . . . . 32 LYS H . 25272 1 139 . 1 1 32 32 LYS C C 13 178.67193 0 . 1 . . . . . 32 LYS C . 25272 1 140 . 1 1 32 32 LYS CA C 13 57.99904 0 . 1 . . . . . 32 LYS CA . 25272 1 141 . 1 1 32 32 LYS CB C 13 33.67034 0 . 1 . . . . . 32 LYS CB . 25272 1 142 . 1 1 32 32 LYS N N 15 112.98256 0.04313 . 1 . . . . . 32 LYS N . 25272 1 143 . 1 1 33 33 VAL H H 1 8.16717 0.03187 . 1 . . . . . 33 VAL H . 25272 1 144 . 1 1 33 33 VAL C C 13 175.66204 0 . 1 . . . . . 33 VAL C . 25272 1 145 . 1 1 33 33 VAL CA C 13 61.0428 0 . 1 . . . . . 33 VAL CA . 25272 1 146 . 1 1 33 33 VAL CB C 13 32.22569 0 . 1 . . . . . 33 VAL CB . 25272 1 147 . 1 1 33 33 VAL N N 15 109.51609 0.17199 . 1 . . . . . 33 VAL N . 25272 1 148 . 1 1 34 34 ALA H H 1 8.3691 0.00323 . 1 . . . . . 34 ALA H . 25272 1 149 . 1 1 34 34 ALA CA C 13 50.27961 0 . 1 . . . . . 34 ALA CA . 25272 1 150 . 1 1 34 34 ALA CB C 13 18.91221 0 . 1 . . . . . 34 ALA CB . 25272 1 151 . 1 1 34 34 ALA N N 15 124.8489 0.0595 . 1 . . . . . 34 ALA N . 25272 1 152 . 1 1 35 35 PRO C C 13 177.41179 0 . 1 . . . . . 35 PRO C . 25272 1 153 . 1 1 36 36 GLN H H 1 9.14912 0.00541 . 1 . . . . . 36 GLN H . 25272 1 154 . 1 1 36 36 GLN C C 13 174.96685 0 . 1 . . . . . 36 GLN C . 25272 1 155 . 1 1 36 36 GLN CA C 13 56.40011 0 . 1 . . . . . 36 GLN CA . 25272 1 156 . 1 1 36 36 GLN CB C 13 26.85502 0 . 1 . . . . . 36 GLN CB . 25272 1 157 . 1 1 36 36 GLN N N 15 117.86531 0.03188 . 1 . . . . . 36 GLN N . 25272 1 158 . 1 1 37 37 ALA H H 1 8.23991 0.00176 . 1 . . . . . 37 ALA H . 25272 1 159 . 1 1 37 37 ALA C C 13 174.30308 0 . 1 . . . . . 37 ALA C . 25272 1 160 . 1 1 37 37 ALA CA C 13 52.75283 0 . 1 . . . . . 37 ALA CA . 25272 1 161 . 1 1 37 37 ALA CB C 13 21.81357 0 . 1 . . . . . 37 ALA CB . 25272 1 162 . 1 1 37 37 ALA N N 15 124.6818 0.01908 . 1 . . . . . 37 ALA N . 25272 1 163 . 1 1 38 38 ILE H H 1 7.68641 0.00373 . 1 . . . . . 38 ILE H . 25272 1 164 . 1 1 38 38 ILE C C 13 173.80532 0 . 1 . . . . . 38 ILE C . 25272 1 165 . 1 1 38 38 ILE CA C 13 59.30247 0 . 1 . . . . . 38 ILE CA . 25272 1 166 . 1 1 38 38 ILE CB C 13 41.24525 0 . 1 . . . . . 38 ILE CB . 25272 1 167 . 1 1 38 38 ILE N N 15 114.75311 0.05483 . 1 . . . . . 38 ILE N . 25272 1 168 . 1 1 39 39 SER H H 1 8.44627 0.00543 . 1 . . . . . 39 SER H . 25272 1 169 . 1 1 39 39 SER C C 13 175.27387 0 . 1 . . . . . 39 SER C . 25272 1 170 . 1 1 39 39 SER CA C 13 59.42017 0 . 1 . . . . . 39 SER CA . 25272 1 171 . 1 1 39 39 SER CB C 13 63.88843 0 . 1 . . . . . 39 SER CB . 25272 1 172 . 1 1 39 39 SER N N 15 118.78819 0.01577 . 1 . . . . . 39 SER N . 25272 1 173 . 1 1 40 40 SER H H 1 7.38622 0.00408 . 1 . . . . . 40 SER H . 25272 1 174 . 1 1 40 40 SER C C 13 171.74269 0 . 1 . . . . . 40 SER C . 25272 1 175 . 1 1 40 40 SER CA C 13 57.94738 0 . 1 . . . . . 40 SER CA . 25272 1 176 . 1 1 40 40 SER CB C 13 64.80946 0 . 1 . . . . . 40 SER CB . 25272 1 177 . 1 1 40 40 SER N N 15 111.01535 0.05929 . 1 . . . . . 40 SER N . 25272 1 178 . 1 1 41 41 VAL H H 1 8.52364 0.00617 . 1 . . . . . 41 VAL H . 25272 1 179 . 1 1 41 41 VAL C C 13 174.43862 0 . 1 . . . . . 41 VAL C . 25272 1 180 . 1 1 41 41 VAL CA C 13 62.40366 0 . 1 . . . . . 41 VAL CA . 25272 1 181 . 1 1 41 41 VAL CB C 13 34.66053 0 . 1 . . . . . 41 VAL CB . 25272 1 182 . 1 1 41 41 VAL N N 15 120.8507 0.02403 . 1 . . . . . 41 VAL N . 25272 1 183 . 1 1 42 42 GLU H H 1 8.6096 4.66E-04 . 1 . . . . . 42 GLU H . 25272 1 184 . 1 1 42 42 GLU CA C 13 54.19938 0 . 1 . . . . . 42 GLU CA . 25272 1 185 . 1 1 42 42 GLU CB C 13 34.30694 0 . 1 . . . . . 42 GLU CB . 25272 1 186 . 1 1 42 42 GLU N N 15 125.13304 0.00138 . 1 . . . . . 42 GLU N . 25272 1 187 . 1 1 43 43 ASN H H 1 9.11376 0.00252 . 1 . . . . . 43 ASN H . 25272 1 188 . 1 1 43 43 ASN C C 13 175.04908 0 . 1 . . . . . 43 ASN C . 25272 1 189 . 1 1 43 43 ASN CA C 13 53.92276 0 . 1 . . . . . 43 ASN CA . 25272 1 190 . 1 1 43 43 ASN CB C 13 38.22025 0 . 1 . . . . . 43 ASN CB . 25272 1 191 . 1 1 43 43 ASN N N 15 124.36271 0.06418 . 1 . . . . . 43 ASN N . 25272 1 192 . 1 1 44 44 ILE H H 1 9.03763 0.00229 . 1 . . . . . 44 ILE H . 25272 1 193 . 1 1 44 44 ILE C C 13 176.20262 0 . 1 . . . . . 44 ILE C . 25272 1 194 . 1 1 44 44 ILE CA C 13 61.80157 0 . 1 . . . . . 44 ILE CA . 25272 1 195 . 1 1 44 44 ILE CB C 13 38.08038 0 . 1 . . . . . 44 ILE CB . 25272 1 196 . 1 1 44 44 ILE N N 15 125.20023 0.05136 . 1 . . . . . 44 ILE N . 25272 1 197 . 1 1 45 45 GLU H H 1 7.73992 0.00155 . 1 . . . . . 45 GLU H . 25272 1 198 . 1 1 45 45 GLU C C 13 175.32848 0 . 1 . . . . . 45 GLU C . 25272 1 199 . 1 1 45 45 GLU CA C 13 56.15713 0 . 1 . . . . . 45 GLU CA . 25272 1 200 . 1 1 45 45 GLU CB C 13 33.31514 0 . 1 . . . . . 45 GLU CB . 25272 1 201 . 1 1 45 45 GLU N N 15 118.3815 0.02269 . 1 . . . . . 45 GLU N . 25272 1 202 . 1 1 46 46 GLY H H 1 8.5051 0.00154 . 1 . . . . . 46 GLY H . 25272 1 203 . 1 1 46 46 GLY C C 13 173.6949 0 . 1 . . . . . 46 GLY C . 25272 1 204 . 1 1 46 46 GLY CA C 13 44.71202 0 . 1 . . . . . 46 GLY CA . 25272 1 205 . 1 1 46 46 GLY N N 15 110.01376 0.00876 . 1 . . . . . 46 GLY N . 25272 1 206 . 1 1 47 47 ASN H H 1 8.3256 2.01E-04 . 1 . . . . . 47 ASN H . 25272 1 207 . 1 1 47 47 ASN C C 13 175.90032 0 . 1 . . . . . 47 ASN C . 25272 1 208 . 1 1 47 47 ASN CA C 13 52.39832 0 . 1 . . . . . 47 ASN CA . 25272 1 209 . 1 1 47 47 ASN CB C 13 39.61743 0 . 1 . . . . . 47 ASN CB . 25272 1 210 . 1 1 47 47 ASN N N 15 114.37867 0.00198 . 1 . . . . . 47 ASN N . 25272 1 211 . 1 1 48 48 GLY H H 1 8.80432 7.27E-04 . 1 . . . . . 48 GLY H . 25272 1 212 . 1 1 48 48 GLY C C 13 175.01 0 . 1 . . . . . 48 GLY C . 25272 1 213 . 1 1 48 48 GLY CA C 13 45.30406 0 . 1 . . . . . 48 GLY CA . 25272 1 214 . 1 1 48 48 GLY N N 15 110.39527 0.05585 . 1 . . . . . 48 GLY N . 25272 1 215 . 1 1 49 49 GLY H H 1 8.19974 2.68E-04 . 1 . . . . . 49 GLY H . 25272 1 216 . 1 1 49 49 GLY CA C 13 44.16311 0 . 1 . . . . . 49 GLY CA . 25272 1 217 . 1 1 49 49 GLY N N 15 106.89923 0.00292 . 1 . . . . . 49 GLY N . 25272 1 218 . 1 1 50 50 PRO C C 13 176.70487 0 . 1 . . . . . 50 PRO C . 25272 1 219 . 1 1 51 51 GLY H H 1 9.50175 0.00228 . 1 . . . . . 51 GLY H . 25272 1 220 . 1 1 51 51 GLY C C 13 174.31815 0 . 1 . . . . . 51 GLY C . 25272 1 221 . 1 1 51 51 GLY CA C 13 44.68571 0 . 1 . . . . . 51 GLY CA . 25272 1 222 . 1 1 51 51 GLY N N 15 114.67303 0.04331 . 1 . . . . . 51 GLY N . 25272 1 223 . 1 1 52 52 THR H H 1 8.02973 0.00178 . 1 . . . . . 52 THR H . 25272 1 224 . 1 1 52 52 THR C C 13 173.10946 0 . 1 . . . . . 52 THR C . 25272 1 225 . 1 1 52 52 THR CA C 13 64.41918 0 . 1 . . . . . 52 THR CA . 25272 1 226 . 1 1 52 52 THR CB C 13 69.68546 0 . 1 . . . . . 52 THR CB . 25272 1 227 . 1 1 52 52 THR N N 15 119.58703 0.0194 . 1 . . . . . 52 THR N . 25272 1 228 . 1 1 53 53 ILE H H 1 8.65472 0.00256 . 1 . . . . . 53 ILE H . 25272 1 229 . 1 1 53 53 ILE C C 13 174.69239 0 . 1 . . . . . 53 ILE C . 25272 1 230 . 1 1 53 53 ILE CA C 13 59.19772 0 . 1 . . . . . 53 ILE CA . 25272 1 231 . 1 1 53 53 ILE CB C 13 39.51656 0 . 1 . . . . . 53 ILE CB . 25272 1 232 . 1 1 53 53 ILE N N 15 126.16271 0.03649 . 1 . . . . . 53 ILE N . 25272 1 233 . 1 1 54 54 LYS H H 1 9.49127 0.00964 . 1 . . . . . 54 LYS H . 25272 1 234 . 1 1 54 54 LYS CA C 13 53.95378 0 . 1 . . . . . 54 LYS CA . 25272 1 235 . 1 1 54 54 LYS CB C 13 35.895 0 . 1 . . . . . 54 LYS CB . 25272 1 236 . 1 1 54 54 LYS N N 15 127.06169 0.03284 . 1 . . . . . 54 LYS N . 25272 1 237 . 1 1 55 55 LYS H H 1 9.42559 0 . 1 . . . . . 55 LYS H . 25272 1 238 . 1 1 55 55 LYS N N 15 122.48499 0 . 1 . . . . . 55 LYS N . 25272 1 239 . 1 1 56 56 ILE H H 1 9.51832 0.00557 . 1 . . . . . 56 ILE H . 25272 1 240 . 1 1 56 56 ILE C C 13 174.83829 0 . 1 . . . . . 56 ILE C . 25272 1 241 . 1 1 56 56 ILE N N 15 134.78695 0.13232 . 1 . . . . . 56 ILE N . 25272 1 242 . 1 1 57 57 SER H H 1 8.45315 0.00199 . 1 . . . . . 57 SER H . 25272 1 243 . 1 1 57 57 SER C C 13 173.06242 0 . 1 . . . . . 57 SER C . 25272 1 244 . 1 1 57 57 SER CA C 13 58.05624 0 . 1 . . . . . 57 SER CA . 25272 1 245 . 1 1 57 57 SER CB C 13 64.11613 0 . 1 . . . . . 57 SER CB . 25272 1 246 . 1 1 57 57 SER N N 15 120.14648 0.02162 . 1 . . . . . 57 SER N . 25272 1 247 . 1 1 58 58 PHE H H 1 7.86897 0.00118 . 1 . . . . . 58 PHE H . 25272 1 248 . 1 1 58 58 PHE CA C 13 56.14768 0 . 1 . . . . . 58 PHE CA . 25272 1 249 . 1 1 58 58 PHE CB C 13 39.60578 0 . 1 . . . . . 58 PHE CB . 25272 1 250 . 1 1 58 58 PHE N N 15 123.54021 0.0438 . 1 . . . . . 58 PHE N . 25272 1 251 . 1 1 59 59 PRO C C 13 175.92025 0 . 1 . . . . . 59 PRO C . 25272 1 252 . 1 1 60 60 GLU H H 1 8.45761 1.00E-03 . 1 . . . . . 60 GLU H . 25272 1 253 . 1 1 60 60 GLU C C 13 177.35454 0 . 1 . . . . . 60 GLU C . 25272 1 254 . 1 1 60 60 GLU CA C 13 57.42721 0 . 1 . . . . . 60 GLU CA . 25272 1 255 . 1 1 60 60 GLU CB C 13 29.77789 0 . 1 . . . . . 60 GLU CB . 25272 1 256 . 1 1 60 60 GLU N N 15 120.11044 0.00504 . 1 . . . . . 60 GLU N . 25272 1 257 . 1 1 61 61 GLY H H 1 8.8014 0.01374 . 1 . . . . . 61 GLY H . 25272 1 258 . 1 1 61 61 GLY C C 13 174.34062 0 . 1 . . . . . 61 GLY C . 25272 1 259 . 1 1 61 61 GLY N N 15 112.21413 0.03256 . 1 . . . . . 61 GLY N . 25272 1 260 . 1 1 62 62 PHE H H 1 7.78449 2.05E-04 . 1 . . . . . 62 PHE H . 25272 1 261 . 1 1 62 62 PHE CA C 13 57.25505 0 . 1 . . . . . 62 PHE CA . 25272 1 262 . 1 1 62 62 PHE CB C 13 39.63838 0 . 1 . . . . . 62 PHE CB . 25272 1 263 . 1 1 62 62 PHE N N 15 123.4365 0.05468 . 1 . . . . . 62 PHE N . 25272 1 264 . 1 1 63 63 PRO C C 13 175.37642 0 . 1 . . . . . 63 PRO C . 25272 1 265 . 1 1 64 64 PHE H H 1 6.63288 0.00994 . 1 . . . . . 64 PHE H . 25272 1 266 . 1 1 64 64 PHE C C 13 175.12163 0 . 1 . . . . . 64 PHE C . 25272 1 267 . 1 1 64 64 PHE CA C 13 53.12016 0 . 1 . . . . . 64 PHE CA . 25272 1 268 . 1 1 64 64 PHE CB C 13 40.87422 0 . 1 . . . . . 64 PHE CB . 25272 1 269 . 1 1 64 64 PHE N N 15 112.64808 0.04026 . 1 . . . . . 64 PHE N . 25272 1 270 . 1 1 65 65 LYS H H 1 9.06573 0.00187 . 1 . . . . . 65 LYS H . 25272 1 271 . 1 1 65 65 LYS C C 13 177.81804 0 . 1 . . . . . 65 LYS C . 25272 1 272 . 1 1 65 65 LYS CA C 13 58.1666 0 . 1 . . . . . 65 LYS CA . 25272 1 273 . 1 1 65 65 LYS CB C 13 33.93045 0 . 1 . . . . . 65 LYS CB . 25272 1 274 . 1 1 65 65 LYS N N 15 119.44878 0.00189 . 1 . . . . . 65 LYS N . 25272 1 275 . 1 1 66 66 TYR H H 1 7.81699 0.00228 . 1 . . . . . 66 TYR H . 25272 1 276 . 1 1 66 66 TYR CA C 13 56.6508 0 . 1 . . . . . 66 TYR CA . 25272 1 277 . 1 1 66 66 TYR CB C 13 40.56395 0 . 1 . . . . . 66 TYR CB . 25272 1 278 . 1 1 66 66 TYR N N 15 114.09569 0.02394 . 1 . . . . . 66 TYR N . 25272 1 279 . 1 1 69 69 ASP C C 13 175.05138 0 . 1 . . . . . 69 ASP C . 25272 1 280 . 1 1 70 70 ARG H H 1 9.79711 0.00808 . 1 . . . . . 70 ARG H . 25272 1 281 . 1 1 70 70 ARG C C 13 176.16453 0 . 1 . . . . . 70 ARG C . 25272 1 282 . 1 1 70 70 ARG CA C 13 53.00279 0 . 1 . . . . . 70 ARG CA . 25272 1 283 . 1 1 70 70 ARG CB C 13 34.6253 0 . 1 . . . . . 70 ARG CB . 25272 1 284 . 1 1 70 70 ARG N N 15 121.57613 0.04157 . 1 . . . . . 70 ARG N . 25272 1 285 . 1 1 71 71 VAL H H 1 9.20082 0.00424 . 1 . . . . . 71 VAL H . 25272 1 286 . 1 1 71 71 VAL C C 13 174.96251 0 . 1 . . . . . 71 VAL C . 25272 1 287 . 1 1 71 71 VAL CA C 13 64.34447 0 . 1 . . . . . 71 VAL CA . 25272 1 288 . 1 1 71 71 VAL CB C 13 32.2782 0 . 1 . . . . . 71 VAL CB . 25272 1 289 . 1 1 71 71 VAL N N 15 127.16469 0.04429 . 1 . . . . . 71 VAL N . 25272 1 290 . 1 1 72 72 ASP H H 1 9.1492 0.00346 . 1 . . . . . 72 ASP H . 25272 1 291 . 1 1 72 72 ASP C C 13 176.10679 0 . 1 . . . . . 72 ASP C . 25272 1 292 . 1 1 72 72 ASP CA C 13 56.19458 0 . 1 . . . . . 72 ASP CA . 25272 1 293 . 1 1 72 72 ASP CB C 13 42.98858 0 . 1 . . . . . 72 ASP CB . 25272 1 294 . 1 1 72 72 ASP N N 15 129.92008 0.04317 . 1 . . . . . 72 ASP N . 25272 1 295 . 1 1 73 73 GLU H H 1 8.31093 0.00813 . 1 . . . . . 73 GLU H . 25272 1 296 . 1 1 73 73 GLU C C 13 174.00969 0 . 1 . . . . . 73 GLU C . 25272 1 297 . 1 1 73 73 GLU CA C 13 56.97068 0 . 1 . . . . . 73 GLU CA . 25272 1 298 . 1 1 73 73 GLU CB C 13 34.1639 0 . 1 . . . . . 73 GLU CB . 25272 1 299 . 1 1 73 73 GLU N N 15 117.94425 0.04461 . 1 . . . . . 73 GLU N . 25272 1 300 . 1 1 74 74 VAL H H 1 8.89354 0.00883 . 1 . . . . . 74 VAL H . 25272 1 301 . 1 1 74 74 VAL C C 13 173.83409 0 . 1 . . . . . 74 VAL C . 25272 1 302 . 1 1 74 74 VAL CA C 13 62.62157 0 . 1 . . . . . 74 VAL CA . 25272 1 303 . 1 1 74 74 VAL CB C 13 34.46577 0 . 1 . . . . . 74 VAL CB . 25272 1 304 . 1 1 74 74 VAL N N 15 123.81516 0.03842 . 1 . . . . . 74 VAL N . 25272 1 305 . 1 1 75 75 ASP H H 1 9.24188 0.00677 . 1 . . . . . 75 ASP H . 25272 1 306 . 1 1 75 75 ASP CA C 13 52.36571 0 . 1 . . . . . 75 ASP CA . 25272 1 307 . 1 1 75 75 ASP CB C 13 42.45636 0 . 1 . . . . . 75 ASP CB . 25272 1 308 . 1 1 75 75 ASP N N 15 127.1241 0.04479 . 1 . . . . . 75 ASP N . 25272 1 309 . 1 1 76 76 HIS H H 1 8.98643 0.01052 . 1 . . . . . 76 HIS H . 25272 1 310 . 1 1 76 76 HIS C C 13 176.57289 0 . 1 . . . . . 76 HIS C . 25272 1 311 . 1 1 76 76 HIS CA C 13 59.21965 0 . 1 . . . . . 76 HIS CA . 25272 1 312 . 1 1 76 76 HIS CB C 13 31.89427 0 . 1 . . . . . 76 HIS CB . 25272 1 313 . 1 1 76 76 HIS N N 15 123.74086 0 . 1 . . . . . 76 HIS N . 25272 1 314 . 1 1 77 77 THR H H 1 8.23051 0.00242 . 1 . . . . . 77 THR H . 25272 1 315 . 1 1 77 77 THR C C 13 174.40272 0 . 1 . . . . . 77 THR C . 25272 1 316 . 1 1 77 77 THR CA C 13 64.808 0 . 1 . . . . . 77 THR CA . 25272 1 317 . 1 1 77 77 THR CB C 13 68.71662 0 . 1 . . . . . 77 THR CB . 25272 1 318 . 1 1 77 77 THR N N 15 114.31283 0.02837 . 1 . . . . . 77 THR N . 25272 1 319 . 1 1 78 78 ASN H H 1 7.5755 0.0028 . 1 . . . . . 78 ASN H . 25272 1 320 . 1 1 78 78 ASN C C 13 172.76945 0 . 1 . . . . . 78 ASN C . 25272 1 321 . 1 1 78 78 ASN CA C 13 52.37427 0 . 1 . . . . . 78 ASN CA . 25272 1 322 . 1 1 78 78 ASN CB C 13 39.33024 0 . 1 . . . . . 78 ASN CB . 25272 1 323 . 1 1 78 78 ASN N N 15 116.26553 0.02399 . 1 . . . . . 78 ASN N . 25272 1 324 . 1 1 79 79 PHE H H 1 6.8651 0.00379 . 1 . . . . . 79 PHE H . 25272 1 325 . 1 1 79 79 PHE C C 13 173.12281 0 . 1 . . . . . 79 PHE C . 25272 1 326 . 1 1 79 79 PHE CA C 13 55.24187 0 . 1 . . . . . 79 PHE CA . 25272 1 327 . 1 1 79 79 PHE CB C 13 35.20835 0 . 1 . . . . . 79 PHE CB . 25272 1 328 . 1 1 79 79 PHE N N 15 116.41085 0.05319 . 1 . . . . . 79 PHE N . 25272 1 329 . 1 1 80 80 LYS H H 1 7.97933 0.01352 . 1 . . . . . 80 LYS H . 25272 1 330 . 1 1 80 80 LYS C C 13 174.36806 0 . 1 . . . . . 80 LYS C . 25272 1 331 . 1 1 80 80 LYS CA C 13 54.73526 0 . 1 . . . . . 80 LYS CA . 25272 1 332 . 1 1 80 80 LYS CB C 13 37.42253 0 . 1 . . . . . 80 LYS CB . 25272 1 333 . 1 1 80 80 LYS N N 15 117.87857 0.00299 . 1 . . . . . 80 LYS N . 25272 1 334 . 1 1 81 81 TYR H H 1 9.44562 0.00531 . 1 . . . . . 81 TYR H . 25272 1 335 . 1 1 81 81 TYR C C 13 172.79428 0 . 1 . . . . . 81 TYR C . 25272 1 336 . 1 1 81 81 TYR CA C 13 55.21188 0 . 1 . . . . . 81 TYR CA . 25272 1 337 . 1 1 81 81 TYR CB C 13 43.87788 0 . 1 . . . . . 81 TYR CB . 25272 1 338 . 1 1 81 81 TYR N N 15 127.63915 0.06781 . 1 . . . . . 81 TYR N . 25272 1 339 . 1 1 82 82 ASN H H 1 9.16048 0.00406 . 1 . . . . . 82 ASN H . 25272 1 340 . 1 1 82 82 ASN C C 13 173.82322 0 . 1 . . . . . 82 ASN C . 25272 1 341 . 1 1 82 82 ASN CA C 13 52.0086 0 . 1 . . . . . 82 ASN CA . 25272 1 342 . 1 1 82 82 ASN CB C 13 40.87099 0 . 1 . . . . . 82 ASN CB . 25272 1 343 . 1 1 82 82 ASN N N 15 125.58394 0.05317 . 1 . . . . . 82 ASN N . 25272 1 344 . 1 1 83 83 TYR H H 1 8.7133 0.00175 . 1 . . . . . 83 TYR H . 25272 1 345 . 1 1 83 83 TYR C C 13 172.941 0 . 1 . . . . . 83 TYR C . 25272 1 346 . 1 1 83 83 TYR CA C 13 56.57114 0 . 1 . . . . . 83 TYR CA . 25272 1 347 . 1 1 83 83 TYR CB C 13 40.71518 0 . 1 . . . . . 83 TYR CB . 25272 1 348 . 1 1 83 83 TYR N N 15 121.35347 0.10486 . 1 . . . . . 83 TYR N . 25272 1 349 . 1 1 84 84 SER H H 1 9.53644 0.00418 . 1 . . . . . 84 SER H . 25272 1 350 . 1 1 84 84 SER C C 13 172.85733 0 . 1 . . . . . 84 SER C . 25272 1 351 . 1 1 84 84 SER CA C 13 57.06285 0 . 1 . . . . . 84 SER CA . 25272 1 352 . 1 1 84 84 SER CB C 13 66.23068 0 . 1 . . . . . 84 SER CB . 25272 1 353 . 1 1 84 84 SER N N 15 117.61107 0.01082 . 1 . . . . . 84 SER N . 25272 1 354 . 1 1 85 85 VAL H H 1 9.5226 0.00844 . 1 . . . . . 85 VAL H . 25272 1 355 . 1 1 85 85 VAL C C 13 177.38127 0 . 1 . . . . . 85 VAL C . 25272 1 356 . 1 1 85 85 VAL CA C 13 62.62116 0 . 1 . . . . . 85 VAL CA . 25272 1 357 . 1 1 85 85 VAL CB C 13 32.40374 0 . 1 . . . . . 85 VAL CB . 25272 1 358 . 1 1 85 85 VAL N N 15 127.59731 0.02962 . 1 . . . . . 85 VAL N . 25272 1 359 . 1 1 86 86 ILE H H 1 8.33275 0.00371 . 1 . . . . . 86 ILE H . 25272 1 360 . 1 1 86 86 ILE C C 13 176.13593 0 . 1 . . . . . 86 ILE C . 25272 1 361 . 1 1 86 86 ILE CA C 13 60.75558 0 . 1 . . . . . 86 ILE CA . 25272 1 362 . 1 1 86 86 ILE CB C 13 40.76481 0 . 1 . . . . . 86 ILE CB . 25272 1 363 . 1 1 86 86 ILE N N 15 115.47631 0.03553 . 1 . . . . . 86 ILE N . 25272 1 364 . 1 1 87 87 GLU H H 1 7.78852 0.0027 . 1 . . . . . 87 GLU H . 25272 1 365 . 1 1 87 87 GLU C C 13 173.91672 0 . 1 . . . . . 87 GLU C . 25272 1 366 . 1 1 87 87 GLU CA C 13 56.74698 0 . 1 . . . . . 87 GLU CA . 25272 1 367 . 1 1 87 87 GLU CB C 13 34.82029 0 . 1 . . . . . 87 GLU CB . 25272 1 368 . 1 1 87 87 GLU N N 15 122.15302 0.03375 . 1 . . . . . 87 GLU N . 25272 1 369 . 1 1 88 88 GLY H H 1 8.81002 0.00346 . 1 . . . . . 88 GLY H . 25272 1 370 . 1 1 88 88 GLY C C 13 172.9000 0 . 1 . . . . . 88 GLY C . 25272 1 371 . 1 1 88 88 GLY CA C 13 43.81146 0 . 1 . . . . . 88 GLY CA . 25272 1 372 . 1 1 88 88 GLY N N 15 112.21259 0.02837 . 1 . . . . . 88 GLY N . 25272 1 373 . 1 1 89 89 GLY H H 1 8.07516 0.00131 . 1 . . . . . 89 GLY H . 25272 1 374 . 1 1 89 89 GLY CA C 13 44.31489 0 . 1 . . . . . 89 GLY CA . 25272 1 375 . 1 1 89 89 GLY N N 15 105.62676 0.00423 . 1 . . . . . 89 GLY N . 25272 1 376 . 1 1 90 90 PRO C C 13 175.70675 0 . 1 . . . . . 90 PRO C . 25272 1 377 . 1 1 91 91 ILE H H 1 7.85713 0.0027 . 1 . . . . . 91 ILE H . 25272 1 378 . 1 1 91 91 ILE C C 13 176.80799 0 . 1 . . . . . 91 ILE C . 25272 1 379 . 1 1 91 91 ILE CA C 13 60.25882 0 . 1 . . . . . 91 ILE CA . 25272 1 380 . 1 1 91 91 ILE CB C 13 34.49699 0 . 1 . . . . . 91 ILE CB . 25272 1 381 . 1 1 91 91 ILE N N 15 122.67551 0.00766 . 1 . . . . . 91 ILE N . 25272 1 382 . 1 1 92 92 GLY H H 1 8.54521 0.00733 . 1 . . . . . 92 GLY H . 25272 1 383 . 1 1 92 92 GLY CA C 13 46.19713 0 . 1 . . . . . 92 GLY CA . 25272 1 384 . 1 1 92 92 GLY N N 15 117.0455 0.04351 . 1 . . . . . 92 GLY N . 25272 1 385 . 1 1 93 93 ASP C C 13 176.210 0 . 1 . . . . . 93 ASP C . 25272 1 386 . 1 1 94 94 THR H H 1 7.82202 0.00171 . 1 . . . . . 94 THR H . 25272 1 387 . 1 1 94 94 THR C C 13 174.30361 0 . 1 . . . . . 94 THR C . 25272 1 388 . 1 1 94 94 THR CA C 13 61.91901 0 . 1 . . . . . 94 THR CA . 25272 1 389 . 1 1 94 94 THR CB C 13 70.02544 0 . 1 . . . . . 94 THR CB . 25272 1 390 . 1 1 94 94 THR N N 15 106.08481 0.01765 . 1 . . . . . 94 THR N . 25272 1 391 . 1 1 95 95 LEU H H 1 7.61122 0.00412 . 1 . . . . . 95 LEU H . 25272 1 392 . 1 1 95 95 LEU CA C 13 54.65303 0 . 1 . . . . . 95 LEU CA . 25272 1 393 . 1 1 95 95 LEU CB C 13 44.30005 0 . 1 . . . . . 95 LEU CB . 25272 1 394 . 1 1 95 95 LEU N N 15 124.16055 0.02733 . 1 . . . . . 95 LEU N . 25272 1 395 . 1 1 96 96 GLU H H 1 9.10274 6.80E-05 . 1 . . . . . 96 GLU H . 25272 1 396 . 1 1 96 96 GLU C C 13 175.99314 0 . 1 . . . . . 96 GLU C . 25272 1 397 . 1 1 96 96 GLU CA C 13 57.89669 0 . 1 . . . . . 96 GLU CA . 25272 1 398 . 1 1 96 96 GLU CB C 13 31.88275 0 . 1 . . . . . 96 GLU CB . 25272 1 399 . 1 1 96 96 GLU N N 15 124.2819 9.48E-05 . 1 . . . . . 96 GLU N . 25272 1 400 . 1 1 97 97 LYS H H 1 7.6584 0.0029 . 1 . . . . . 97 LYS H . 25272 1 401 . 1 1 97 97 LYS C C 13 173.84954 0 . 1 . . . . . 97 LYS C . 25272 1 402 . 1 1 97 97 LYS CA C 13 56.23152 0 . 1 . . . . . 97 LYS CA . 25272 1 403 . 1 1 97 97 LYS CB C 13 34.81183 0 . 1 . . . . . 97 LYS CB . 25272 1 404 . 1 1 97 97 LYS N N 15 112.6032 0.05228 . 1 . . . . . 97 LYS N . 25272 1 405 . 1 1 98 98 ILE H H 1 7.72525 0.00223 . 1 . . . . . 98 ILE H . 25272 1 406 . 1 1 98 98 ILE C C 13 176.0085 0 . 1 . . . . . 98 ILE C . 25272 1 407 . 1 1 98 98 ILE CA C 13 60.49135 0 . 1 . . . . . 98 ILE CA . 25272 1 408 . 1 1 98 98 ILE CB C 13 41.44943 0 . 1 . . . . . 98 ILE CB . 25272 1 409 . 1 1 98 98 ILE N N 15 120.69002 0.06246 . 1 . . . . . 98 ILE N . 25272 1 410 . 1 1 99 99 SER H H 1 9.79284 0.00374 . 1 . . . . . 99 SER H . 25272 1 411 . 1 1 99 99 SER CA C 13 57.95405 0 . 1 . . . . . 99 SER CA . 25272 1 412 . 1 1 99 99 SER CB C 13 64.20954 0 . 1 . . . . . 99 SER CB . 25272 1 413 . 1 1 99 99 SER N N 15 124.05172 0.0037 . 1 . . . . . 99 SER N . 25272 1 414 . 1 1 100 100 ASN C C 13 174.34968 0 . 1 . . . . . 100 ASN C . 25272 1 415 . 1 1 101 101 GLU H H 1 9.0068 0.0016 . 1 . . . . . 101 GLU H . 25272 1 416 . 1 1 101 101 GLU C C 13 174.62859 0 . 1 . . . . . 101 GLU C . 25272 1 417 . 1 1 101 101 GLU CA C 13 55.57845 0 . 1 . . . . . 101 GLU CA . 25272 1 418 . 1 1 101 101 GLU CB C 13 34.39697 0 . 1 . . . . . 101 GLU CB . 25272 1 419 . 1 1 101 101 GLU N N 15 123.32802 0.0048 . 1 . . . . . 101 GLU N . 25272 1 420 . 1 1 102 102 ILE H H 1 9.5204 0.00305 . 1 . . . . . 102 ILE H . 25272 1 421 . 1 1 102 102 ILE C C 13 174.70743 0 . 1 . . . . . 102 ILE C . 25272 1 422 . 1 1 102 102 ILE CA C 13 60.64897 0 . 1 . . . . . 102 ILE CA . 25272 1 423 . 1 1 102 102 ILE CB C 13 41.01426 0 . 1 . . . . . 102 ILE CB . 25272 1 424 . 1 1 102 102 ILE N N 15 126.57245 0.06356 . 1 . . . . . 102 ILE N . 25272 1 425 . 1 1 103 103 LYS H H 1 9.12062 0.00254 . 1 . . . . . 103 LYS H . 25272 1 426 . 1 1 103 103 LYS C C 13 174.43955 0 . 1 . . . . . 103 LYS C . 25272 1 427 . 1 1 103 103 LYS CA C 13 55.04482 0 . 1 . . . . . 103 LYS CA . 25272 1 428 . 1 1 103 103 LYS CB C 13 36.60157 0 . 1 . . . . . 103 LYS CB . 25272 1 429 . 1 1 103 103 LYS N N 15 128.55929 0.01728 . 1 . . . . . 103 LYS N . 25272 1 430 . 1 1 104 104 ILE H H 1 8.62686 2.38E-04 . 1 . . . . . 104 ILE H . 25272 1 431 . 1 1 104 104 ILE C C 13 174.93135 0 . 1 . . . . . 104 ILE C . 25272 1 432 . 1 1 104 104 ILE CA C 13 61.28932 0 . 1 . . . . . 104 ILE CA . 25272 1 433 . 1 1 104 104 ILE CB C 13 38.98362 0 . 1 . . . . . 104 ILE CB . 25272 1 434 . 1 1 104 104 ILE N N 15 125.12214 0.02035 . 1 . . . . . 104 ILE N . 25272 1 435 . 1 1 105 105 VAL H H 1 9.26819 0.00587 . 1 . . . . . 105 VAL H . 25272 1 436 . 1 1 105 105 VAL C C 13 175.01131 0 . 1 . . . . . 105 VAL C . 25272 1 437 . 1 1 105 105 VAL CA C 13 60.48769 0 . 1 . . . . . 105 VAL CA . 25272 1 438 . 1 1 105 105 VAL CB C 13 34.97629 0 . 1 . . . . . 105 VAL CB . 25272 1 439 . 1 1 105 105 VAL N N 15 126.53592 0.01822 . 1 . . . . . 105 VAL N . 25272 1 440 . 1 1 106 106 ALA H H 1 8.78602 0.00167 . 1 . . . . . 106 ALA H . 25272 1 441 . 1 1 106 106 ALA C C 13 178.43277 0 . 1 . . . . . 106 ALA C . 25272 1 442 . 1 1 106 106 ALA CA C 13 52.62724 0 . 1 . . . . . 106 ALA CA . 25272 1 443 . 1 1 106 106 ALA CB C 13 20.5264 0 . 1 . . . . . 106 ALA CB . 25272 1 444 . 1 1 106 106 ALA N N 15 128.00293 0.00416 . 1 . . . . . 106 ALA N . 25272 1 445 . 1 1 107 107 THR H H 1 8.0661 0.00303 . 1 . . . . . 107 THR H . 25272 1 446 . 1 1 107 107 THR CA C 13 58.92616 0 . 1 . . . . . 107 THR CA . 25272 1 447 . 1 1 107 107 THR CB C 13 68.20974 0 . 1 . . . . . 107 THR CB . 25272 1 448 . 1 1 107 107 THR N N 15 113.14258 0.02836 . 1 . . . . . 107 THR N . 25272 1 449 . 1 1 108 108 PRO C C 13 176.80897 0 . 1 . . . . . 108 PRO C . 25272 1 450 . 1 1 109 109 ASP H H 1 7.80249 0.00101 . 1 . . . . . 109 ASP H . 25272 1 451 . 1 1 109 109 ASP C C 13 176.42 0 . 1 . . . . . 109 ASP C . 25272 1 452 . 1 1 109 109 ASP CA C 13 53.79396 0 . 1 . . . . . 109 ASP CA . 25272 1 453 . 1 1 109 109 ASP CB C 13 40.44425 0 . 1 . . . . . 109 ASP CB . 25272 1 454 . 1 1 109 109 ASP N N 15 113.88747 0.0526 . 1 . . . . . 109 ASP N . 25272 1 455 . 1 1 110 110 GLY H H 1 7.96915 0.00137 . 1 . . . . . 110 GLY H . 25272 1 456 . 1 1 110 110 GLY C C 13 174.19426 0 . 1 . . . . . 110 GLY C . 25272 1 457 . 1 1 110 110 GLY CA C 13 45.58726 0 . 1 . . . . . 110 GLY CA . 25272 1 458 . 1 1 110 110 GLY N N 15 107.73669 0.02908 . 1 . . . . . 110 GLY N . 25272 1 459 . 1 1 111 111 GLY H H 1 7.31451 0.003 . 1 . . . . . 111 GLY H . 25272 1 460 . 1 1 111 111 GLY C C 13 174.08539 0 . 1 . . . . . 111 GLY C . 25272 1 461 . 1 1 111 111 GLY CA C 13 43.56952 0 . 1 . . . . . 111 GLY CA . 25272 1 462 . 1 1 111 111 GLY N N 15 108.04954 0.04691 . 1 . . . . . 111 GLY N . 25272 1 463 . 1 1 112 112 SER H H 1 8.78282 0.00314 . 1 . . . . . 112 SER H . 25272 1 464 . 1 1 112 112 SER C C 13 173.93253 0 . 1 . . . . . 112 SER C . 25272 1 465 . 1 1 112 112 SER CA C 13 58.6946 0 . 1 . . . . . 112 SER CA . 25272 1 466 . 1 1 112 112 SER CB C 13 67.39502 0 . 1 . . . . . 112 SER CB . 25272 1 467 . 1 1 112 112 SER N N 15 115.87591 0.03711 . 1 . . . . . 112 SER N . 25272 1 468 . 1 1 113 113 ILE H H 1 9.31278 0.00267 . 1 . . . . . 113 ILE H . 25272 1 469 . 1 1 113 113 ILE C C 13 174.3329 0 . 1 . . . . . 113 ILE C . 25272 1 470 . 1 1 113 113 ILE CA C 13 60.44231 0 . 1 . . . . . 113 ILE CA . 25272 1 471 . 1 1 113 113 ILE CB C 13 42.10032 0 . 1 . . . . . 113 ILE CB . 25272 1 472 . 1 1 113 113 ILE N N 15 121.83596 0.04162 . 1 . . . . . 113 ILE N . 25272 1 473 . 1 1 114 114 LEU H H 1 9.09534 0.00356 . 1 . . . . . 114 LEU H . 25272 1 474 . 1 1 114 114 LEU C C 13 174.97939 0 . 1 . . . . . 114 LEU C . 25272 1 475 . 1 1 114 114 LEU CA C 13 55.14346 0 . 1 . . . . . 114 LEU CA . 25272 1 476 . 1 1 114 114 LEU CB C 13 42.94007 0 . 1 . . . . . 114 LEU CB . 25272 1 477 . 1 1 114 114 LEU N N 15 127.17009 0.02683 . 1 . . . . . 114 LEU N . 25272 1 478 . 1 1 115 115 LYS H H 1 9.32073 0.00226 . 1 . . . . . 115 LYS H . 25272 1 479 . 1 1 115 115 LYS C C 13 175.68076 0 . 1 . . . . . 115 LYS C . 25272 1 480 . 1 1 115 115 LYS CA C 13 55.39768 0 . 1 . . . . . 115 LYS CA . 25272 1 481 . 1 1 115 115 LYS CB C 13 33.33345 0 . 1 . . . . . 115 LYS CB . 25272 1 482 . 1 1 115 115 LYS N N 15 126.1414 0.01039 . 1 . . . . . 115 LYS N . 25272 1 483 . 1 1 116 116 ILE H H 1 8.81007 0.00496 . 1 . . . . . 116 ILE H . 25272 1 484 . 1 1 116 116 ILE C C 13 175.22303 0 . 1 . . . . . 116 ILE C . 25272 1 485 . 1 1 116 116 ILE CA C 13 60.76439 0 . 1 . . . . . 116 ILE CA . 25272 1 486 . 1 1 116 116 ILE CB C 13 41.0789 0 . 1 . . . . . 116 ILE CB . 25272 1 487 . 1 1 116 116 ILE N N 15 126.38165 0.02484 . 1 . . . . . 116 ILE N . 25272 1 488 . 1 1 117 117 SER H H 1 9.14495 0.00366 . 1 . . . . . 117 SER H . 25272 1 489 . 1 1 117 117 SER C C 13 173.84599 0 . 1 . . . . . 117 SER C . 25272 1 490 . 1 1 117 117 SER CA C 13 56.4506 0 . 1 . . . . . 117 SER CA . 25272 1 491 . 1 1 117 117 SER CB C 13 64.46886 0 . 1 . . . . . 117 SER CB . 25272 1 492 . 1 1 117 117 SER N N 15 122.74206 0.01685 . 1 . . . . . 117 SER N . 25272 1 493 . 1 1 118 118 ASN H H 1 9.28989 0.0054 . 1 . . . . . 118 ASN H . 25272 1 494 . 1 1 118 118 ASN C C 13 172.88845 0 . 1 . . . . . 118 ASN C . 25272 1 495 . 1 1 118 118 ASN CA C 13 52.37237 0 . 1 . . . . . 118 ASN CA . 25272 1 496 . 1 1 118 118 ASN CB C 13 43.69499 0 . 1 . . . . . 118 ASN CB . 25272 1 497 . 1 1 118 118 ASN N N 15 124.70987 0.02606 . 1 . . . . . 118 ASN N . 25272 1 498 . 1 1 119 119 LYS H H 1 8.99058 0.00429 . 1 . . . . . 119 LYS H . 25272 1 499 . 1 1 119 119 LYS C C 13 174.73091 0 . 1 . . . . . 119 LYS C . 25272 1 500 . 1 1 119 119 LYS CA C 13 55.25084 0 . 1 . . . . . 119 LYS CA . 25272 1 501 . 1 1 119 119 LYS CB C 13 33.64407 0 . 1 . . . . . 119 LYS CB . 25272 1 502 . 1 1 119 119 LYS N N 15 124.24222 0.02927 . 1 . . . . . 119 LYS N . 25272 1 503 . 1 1 120 120 TYR H H 1 9.61323 0.00231 . 1 . . . . . 120 TYR H . 25272 1 504 . 1 1 120 120 TYR C C 13 174.76218 0 . 1 . . . . . 120 TYR C . 25272 1 505 . 1 1 120 120 TYR CA C 13 58.37963 0 . 1 . . . . . 120 TYR CA . 25272 1 506 . 1 1 120 120 TYR CB C 13 40.44546 0 . 1 . . . . . 120 TYR CB . 25272 1 507 . 1 1 120 120 TYR N N 15 126.20223 0.01053 . 1 . . . . . 120 TYR N . 25272 1 508 . 1 1 121 121 HIS H H 1 8.60481 0.00287 . 1 . . . . . 121 HIS H . 25272 1 509 . 1 1 121 121 HIS C C 13 175.54415 0 . 1 . . . . . 121 HIS C . 25272 1 510 . 1 1 121 121 HIS CA C 13 55.06079 0 . 1 . . . . . 121 HIS CA . 25272 1 511 . 1 1 121 121 HIS CB C 13 29.58084 0 . 1 . . . . . 121 HIS CB . 25272 1 512 . 1 1 121 121 HIS N N 15 124.00928 0.02124 . 1 . . . . . 121 HIS N . 25272 1 513 . 1 1 122 122 THR H H 1 9.27538 0.00195 . 1 . . . . . 122 THR H . 25272 1 514 . 1 1 122 122 THR C C 13 175.1725 0 . 1 . . . . . 122 THR C . 25272 1 515 . 1 1 122 122 THR CA C 13 60.06263 0 . 1 . . . . . 122 THR CA . 25272 1 516 . 1 1 122 122 THR CB C 13 70.81736 0 . 1 . . . . . 122 THR CB . 25272 1 517 . 1 1 122 122 THR N N 15 115.88122 0.01554 . 1 . . . . . 122 THR N . 25272 1 518 . 1 1 123 123 LYS H H 1 8.21506 0.00642 . 1 . . . . . 123 LYS H . 25272 1 519 . 1 1 123 123 LYS C C 13 176.60295 0 . 1 . . . . . 123 LYS C . 25272 1 520 . 1 1 123 123 LYS CA C 13 55.75282 0 . 1 . . . . . 123 LYS CA . 25272 1 521 . 1 1 123 123 LYS CB C 13 33.7889 0 . 1 . . . . . 123 LYS CB . 25272 1 522 . 1 1 123 123 LYS N N 15 121.49265 0.04337 . 1 . . . . . 123 LYS N . 25272 1 523 . 1 1 124 124 GLY H H 1 8.76098 6.32E-05 . 1 . . . . . 124 GLY H . 25272 1 524 . 1 1 124 124 GLY CA C 13 47.06419 0 . 1 . . . . . 124 GLY CA . 25272 1 525 . 1 1 124 124 GLY N N 15 111.80883 0.00165 . 1 . . . . . 124 GLY N . 25272 1 526 . 1 1 125 125 ASP C C 13 176.54473 0 . 1 . . . . . 125 ASP C . 25272 1 527 . 1 1 126 126 HIS H H 1 8.02414 0.00322 . 1 . . . . . 126 HIS H . 25272 1 528 . 1 1 126 126 HIS C C 13 175.91395 0 . 1 . . . . . 126 HIS C . 25272 1 529 . 1 1 126 126 HIS CA C 13 58.56796 0 . 1 . . . . . 126 HIS CA . 25272 1 530 . 1 1 126 126 HIS CB C 13 31.6115 0 . 1 . . . . . 126 HIS CB . 25272 1 531 . 1 1 126 126 HIS N N 15 119.53044 0.04823 . 1 . . . . . 126 HIS N . 25272 1 532 . 1 1 127 127 GLU H H 1 8.61805 0.00215 . 1 . . . . . 127 GLU H . 25272 1 533 . 1 1 127 127 GLU C C 13 176.10189 0 . 1 . . . . . 127 GLU C . 25272 1 534 . 1 1 127 127 GLU CA C 13 54.76986 0 . 1 . . . . . 127 GLU CA . 25272 1 535 . 1 1 127 127 GLU CB C 13 31.54743 0 . 1 . . . . . 127 GLU CB . 25272 1 536 . 1 1 127 127 GLU N N 15 121.73625 0.03251 . 1 . . . . . 127 GLU N . 25272 1 537 . 1 1 128 128 VAL H H 1 7.36983 0.0063 . 1 . . . . . 128 VAL H . 25272 1 538 . 1 1 128 128 VAL C C 13 175.6952 0 . 1 . . . . . 128 VAL C . 25272 1 539 . 1 1 128 128 VAL CA C 13 61.705 0 . 1 . . . . . 128 VAL CA . 25272 1 540 . 1 1 128 128 VAL CB C 13 32.08312 0 . 1 . . . . . 128 VAL CB . 25272 1 541 . 1 1 128 128 VAL N N 15 120.72616 0.02439 . 1 . . . . . 128 VAL N . 25272 1 542 . 1 1 129 129 LYS H H 1 8.57514 0.00278 . 1 . . . . . 129 LYS H . 25272 1 543 . 1 1 129 129 LYS C C 13 177.81636 0 . 1 . . . . . 129 LYS C . 25272 1 544 . 1 1 129 129 LYS CA C 13 55.90316 0 . 1 . . . . . 129 LYS CA . 25272 1 545 . 1 1 129 129 LYS CB C 13 32.4453 0 . 1 . . . . . 129 LYS CB . 25272 1 546 . 1 1 129 129 LYS N N 15 127.23704 0.07167 . 1 . . . . . 129 LYS N . 25272 1 547 . 1 1 130 130 ALA H H 1 8.87672 0.0059 . 1 . . . . . 130 ALA H . 25272 1 548 . 1 1 130 130 ALA C C 13 180.3787 0 . 1 . . . . . 130 ALA C . 25272 1 549 . 1 1 130 130 ALA CA C 13 55.5848 0 . 1 . . . . . 130 ALA CA . 25272 1 550 . 1 1 130 130 ALA CB C 13 18.32817 0 . 1 . . . . . 130 ALA CB . 25272 1 551 . 1 1 130 130 ALA N N 15 128.72758 0.01369 . 1 . . . . . 130 ALA N . 25272 1 552 . 1 1 131 131 GLU H H 1 9.5199 0.001 . 1 . . . . . 131 GLU H . 25272 1 553 . 1 1 131 131 GLU C C 13 179.00408 0 . 1 . . . . . 131 GLU C . 25272 1 554 . 1 1 131 131 GLU CA C 13 59.55808 0 . 1 . . . . . 131 GLU CA . 25272 1 555 . 1 1 131 131 GLU CB C 13 28.9021 0 . 1 . . . . . 131 GLU CB . 25272 1 556 . 1 1 131 131 GLU N N 15 116.30535 0.00132 . 1 . . . . . 131 GLU N . 25272 1 557 . 1 1 132 132 GLN H H 1 7.42845 0.00508 . 1 . . . . . 132 GLN H . 25272 1 558 . 1 1 132 132 GLN C C 13 178.02982 0 . 1 . . . . . 132 GLN C . 25272 1 559 . 1 1 132 132 GLN CA C 13 58.22793 0 . 1 . . . . . 132 GLN CA . 25272 1 560 . 1 1 132 132 GLN CB C 13 28.26239 0 . 1 . . . . . 132 GLN CB . 25272 1 561 . 1 1 132 132 GLN N N 15 119.90369 0.06248 . 1 . . . . . 132 GLN N . 25272 1 562 . 1 1 133 133 VAL H H 1 6.9333 0.00642 . 1 . . . . . 133 VAL H . 25272 1 563 . 1 1 133 133 VAL C C 13 178.8492 0 . 1 . . . . . 133 VAL C . 25272 1 564 . 1 1 133 133 VAL CA C 13 65.48883 0 . 1 . . . . . 133 VAL CA . 25272 1 565 . 1 1 133 133 VAL CB C 13 31.78081 0 . 1 . . . . . 133 VAL CB . 25272 1 566 . 1 1 133 133 VAL N N 15 121.22743 0.01694 . 1 . . . . . 133 VAL N . 25272 1 567 . 1 1 134 134 LYS H H 1 7.86456 0.00252 . 1 . . . . . 134 LYS H . 25272 1 568 . 1 1 134 134 LYS C C 13 177.92962 0 . 1 . . . . . 134 LYS C . 25272 1 569 . 1 1 134 134 LYS CA C 13 59.5143 0 . 1 . . . . . 134 LYS CA . 25272 1 570 . 1 1 134 134 LYS CB C 13 32.84189 0 . 1 . . . . . 134 LYS CB . 25272 1 571 . 1 1 134 134 LYS N N 15 120.10325 0.00929 . 1 . . . . . 134 LYS N . 25272 1 572 . 1 1 135 135 ALA H H 1 7.74341 0.00178 . 1 . . . . . 135 ALA H . 25272 1 573 . 1 1 135 135 ALA C C 13 181.02324 0 . 1 . . . . . 135 ALA C . 25272 1 574 . 1 1 135 135 ALA CA C 13 55.15838 0 . 1 . . . . . 135 ALA CA . 25272 1 575 . 1 1 135 135 ALA CB C 13 18.16822 0 . 1 . . . . . 135 ALA CB . 25272 1 576 . 1 1 135 135 ALA N N 15 120.23232 0.0488 . 1 . . . . . 135 ALA N . 25272 1 577 . 1 1 136 136 SER H H 1 7.76979 0.00476 . 1 . . . . . 136 SER H . 25272 1 578 . 1 1 136 136 SER C C 13 177.36949 0 . 1 . . . . . 136 SER C . 25272 1 579 . 1 1 136 136 SER CA C 13 61.35898 0 . 1 . . . . . 136 SER CA . 25272 1 580 . 1 1 136 136 SER CB C 13 63.16952 0 . 1 . . . . . 136 SER CB . 25272 1 581 . 1 1 136 136 SER N N 15 113.66073 0.06243 . 1 . . . . . 136 SER N . 25272 1 582 . 1 1 137 137 LYS H H 1 7.94873 0.01109 . 1 . . . . . 137 LYS H . 25272 1 583 . 1 1 137 137 LYS C C 13 179.66428 0 . 1 . . . . . 137 LYS C . 25272 1 584 . 1 1 137 137 LYS CA C 13 59.39888 0 . 1 . . . . . 137 LYS CA . 25272 1 585 . 1 1 137 137 LYS CB C 13 32.69973 0 . 1 . . . . . 137 LYS CB . 25272 1 586 . 1 1 137 137 LYS N N 15 123.98106 0.06582 . 1 . . . . . 137 LYS N . 25272 1 587 . 1 1 138 138 GLU H H 1 8.53812 0.0024 . 1 . . . . . 138 GLU H . 25272 1 588 . 1 1 138 138 GLU C C 13 179.29264 0 . 1 . . . . . 138 GLU C . 25272 1 589 . 1 1 138 138 GLU CA C 13 59.28878 0 . 1 . . . . . 138 GLU CA . 25272 1 590 . 1 1 138 138 GLU CB C 13 29.42058 0 . 1 . . . . . 138 GLU CB . 25272 1 591 . 1 1 138 138 GLU N N 15 119.38687 0.03829 . 1 . . . . . 138 GLU N . 25272 1 592 . 1 1 139 139 MET H H 1 8.14949 0.00505 . 1 . . . . . 139 MET H . 25272 1 593 . 1 1 139 139 MET C C 13 177.87 0 . 1 . . . . . 139 MET C . 25272 1 594 . 1 1 139 139 MET CA C 13 58.65427 0 . 1 . . . . . 139 MET CA . 25272 1 595 . 1 1 139 139 MET CB C 13 31.97417 0 . 1 . . . . . 139 MET CB . 25272 1 596 . 1 1 139 139 MET N N 15 120.36949 0.07197 . 1 . . . . . 139 MET N . 25272 1 597 . 1 1 140 140 GLY H H 1 7.88961 0.00504 . 1 . . . . . 140 GLY H . 25272 1 598 . 1 1 140 140 GLY C C 13 176.16464 0 . 1 . . . . . 140 GLY C . 25272 1 599 . 1 1 140 140 GLY CA C 13 47.89523 0 . 1 . . . . . 140 GLY CA . 25272 1 600 . 1 1 140 140 GLY N N 15 105.25149 0.06257 . 1 . . . . . 140 GLY N . 25272 1 601 . 1 1 141 141 GLU H H 1 7.83152 0.00544 . 1 . . . . . 141 GLU H . 25272 1 602 . 1 1 141 141 GLU C C 13 178.08999 0 . 1 . . . . . 141 GLU C . 25272 1 603 . 1 1 141 141 GLU CA C 13 59.68583 0 . 1 . . . . . 141 GLU CA . 25272 1 604 . 1 1 141 141 GLU CB C 13 29.73309 0 . 1 . . . . . 141 GLU CB . 25272 1 605 . 1 1 141 141 GLU N N 15 121.83846 0.02098 . 1 . . . . . 141 GLU N . 25272 1 606 . 1 1 142 142 THR H H 1 8.44009 0.003 . 1 . . . . . 142 THR H . 25272 1 607 . 1 1 142 142 THR C C 13 177.44357 0 . 1 . . . . . 142 THR C . 25272 1 608 . 1 1 142 142 THR CA C 13 66.72565 0 . 1 . . . . . 142 THR CA . 25272 1 609 . 1 1 142 142 THR CB C 13 68.58955 0 . 1 . . . . . 142 THR CB . 25272 1 610 . 1 1 142 142 THR N N 15 117.37572 0.09011 . 1 . . . . . 142 THR N . 25272 1 611 . 1 1 143 143 LEU H H 1 8.18648 0.00429 . 1 . . . . . 143 LEU H . 25272 1 612 . 1 1 143 143 LEU C C 13 178.32756 0 . 1 . . . . . 143 LEU C . 25272 1 613 . 1 1 143 143 LEU CA C 13 58.21229 0 . 1 . . . . . 143 LEU CA . 25272 1 614 . 1 1 143 143 LEU CB C 13 40.99304 0 . 1 . . . . . 143 LEU CB . 25272 1 615 . 1 1 143 143 LEU N N 15 120.49724 0.05473 . 1 . . . . . 143 LEU N . 25272 1 616 . 1 1 144 144 LEU H H 1 8.26931 0.00359 . 1 . . . . . 144 LEU H . 25272 1 617 . 1 1 144 144 LEU C C 13 178.75761 0 . 1 . . . . . 144 LEU C . 25272 1 618 . 1 1 144 144 LEU CA C 13 58.24179 0 . 1 . . . . . 144 LEU CA . 25272 1 619 . 1 1 144 144 LEU CB C 13 40.94777 0 . 1 . . . . . 144 LEU CB . 25272 1 620 . 1 1 144 144 LEU N N 15 119.84563 0.05224 . 1 . . . . . 144 LEU N . 25272 1 621 . 1 1 145 145 ARG H H 1 8.66555 0.00129 . 1 . . . . . 145 ARG H . 25272 1 622 . 1 1 145 145 ARG C C 13 179.51677 0 . 1 . . . . . 145 ARG C . 25272 1 623 . 1 1 145 145 ARG CA C 13 57.89846 0 . 1 . . . . . 145 ARG CA . 25272 1 624 . 1 1 145 145 ARG CB C 13 28.67797 0 . 1 . . . . . 145 ARG CB . 25272 1 625 . 1 1 145 145 ARG N N 15 116.0294 0.01029 . 1 . . . . . 145 ARG N . 25272 1 626 . 1 1 146 146 ALA H H 1 8.02038 0.0062 . 1 . . . . . 146 ALA H . 25272 1 627 . 1 1 146 146 ALA C C 13 181.00164 0 . 1 . . . . . 146 ALA C . 25272 1 628 . 1 1 146 146 ALA CA C 13 55.12768 0 . 1 . . . . . 146 ALA CA . 25272 1 629 . 1 1 146 146 ALA CB C 13 18.57689 0 . 1 . . . . . 146 ALA CB . 25272 1 630 . 1 1 146 146 ALA N N 15 122.62492 0.02618 . 1 . . . . . 146 ALA N . 25272 1 631 . 1 1 147 147 VAL H H 1 8.43057 0.00275 . 1 . . . . . 147 VAL H . 25272 1 632 . 1 1 147 147 VAL C C 13 177.21579 0 . 1 . . . . . 147 VAL C . 25272 1 633 . 1 1 147 147 VAL CA C 13 67.57131 0 . 1 . . . . . 147 VAL CA . 25272 1 634 . 1 1 147 147 VAL CB C 13 31.7485 0 . 1 . . . . . 147 VAL CB . 25272 1 635 . 1 1 147 147 VAL N N 15 120.14999 0.04325 . 1 . . . . . 147 VAL N . 25272 1 636 . 1 1 148 148 GLU H H 1 9.33343 0.02402 . 1 . . . . . 148 GLU H . 25272 1 637 . 1 1 148 148 GLU C C 13 177.48752 0 . 1 . . . . . 148 GLU C . 25272 1 638 . 1 1 148 148 GLU CA C 13 60.91298 0 . 1 . . . . . 148 GLU CA . 25272 1 639 . 1 1 148 148 GLU CB C 13 31.64068 0 . 1 . . . . . 148 GLU CB . 25272 1 640 . 1 1 148 148 GLU N N 15 121.13402 0.01915 . 1 . . . . . 148 GLU N . 25272 1 641 . 1 1 149 149 SER H H 1 8.3451 0.00955 . 1 . . . . . 149 SER H . 25272 1 642 . 1 1 149 149 SER C C 13 177.1552 0 . 1 . . . . . 149 SER C . 25272 1 643 . 1 1 149 149 SER CA C 13 62.76555 0 . 1 . . . . . 149 SER CA . 25272 1 644 . 1 1 149 149 SER CB C 13 64.39951 0 . 1 . . . . . 149 SER CB . 25272 1 645 . 1 1 149 149 SER N N 15 112.33041 0.0619 . 1 . . . . . 149 SER N . 25272 1 646 . 1 1 150 150 TYR H H 1 7.7787 0.00297 . 1 . . . . . 150 TYR H . 25272 1 647 . 1 1 150 150 TYR C C 13 178.27224 0 . 1 . . . . . 150 TYR C . 25272 1 648 . 1 1 150 150 TYR CA C 13 62.3505 0 . 1 . . . . . 150 TYR CA . 25272 1 649 . 1 1 150 150 TYR CB C 13 39.36542 0 . 1 . . . . . 150 TYR CB . 25272 1 650 . 1 1 150 150 TYR N N 15 123.27057 0.06496 . 1 . . . . . 150 TYR N . 25272 1 651 . 1 1 151 151 LEU H H 1 8.82427 0.03146 . 1 . . . . . 151 LEU H . 25272 1 652 . 1 1 151 151 LEU C C 13 179.86799 0 . 1 . . . . . 151 LEU C . 25272 1 653 . 1 1 151 151 LEU CA C 13 57.41252 0 . 1 . . . . . 151 LEU CA . 25272 1 654 . 1 1 151 151 LEU CB C 13 41.30556 0 . 1 . . . . . 151 LEU CB . 25272 1 655 . 1 1 151 151 LEU N N 15 120.36953 0.01669 . 1 . . . . . 151 LEU N . 25272 1 656 . 1 1 152 152 LEU H H 1 8.30575 0.00359 . 1 . . . . . 152 LEU H . 25272 1 657 . 1 1 152 152 LEU C C 13 178.52943 0 . 1 . . . . . 152 LEU C . 25272 1 658 . 1 1 152 152 LEU CA C 13 57.12054 0 . 1 . . . . . 152 LEU CA . 25272 1 659 . 1 1 152 152 LEU CB C 13 42.18548 0 . 1 . . . . . 152 LEU CB . 25272 1 660 . 1 1 152 152 LEU N N 15 119.30834 0.07252 . 1 . . . . . 152 LEU N . 25272 1 661 . 1 1 153 153 ALA H H 1 7.33703 0.01942 . 1 . . . . . 153 ALA H . 25272 1 662 . 1 1 153 153 ALA C C 13 177.03667 0 . 1 . . . . . 153 ALA C . 25272 1 663 . 1 1 153 153 ALA CA C 13 52.89543 0 . 1 . . . . . 153 ALA CA . 25272 1 664 . 1 1 153 153 ALA CB C 13 19.16028 0 . 1 . . . . . 153 ALA CB . 25272 1 665 . 1 1 153 153 ALA N N 15 119.7388 0.11161 . 1 . . . . . 153 ALA N . 25272 1 666 . 1 1 154 154 HIS H H 1 7.52375 0.00845 . 1 . . . . . 154 HIS H . 25272 1 667 . 1 1 154 154 HIS C C 13 175.2903 0 . 1 . . . . . 154 HIS C . 25272 1 668 . 1 1 154 154 HIS CA C 13 54.10503 0 . 1 . . . . . 154 HIS CA . 25272 1 669 . 1 1 154 154 HIS CB C 13 27.79464 0 . 1 . . . . . 154 HIS CB . 25272 1 670 . 1 1 154 154 HIS N N 15 118.53577 0.02794 . 1 . . . . . 154 HIS N . 25272 1 671 . 1 1 155 155 SER H H 1 8.39777 0.02642 . 1 . . . . . 155 SER H . 25272 1 672 . 1 1 155 155 SER C C 13 174.04467 0 . 1 . . . . . 155 SER C . 25272 1 673 . 1 1 155 155 SER CA C 13 61.28793 0 . 1 . . . . . 155 SER CA . 25272 1 674 . 1 1 155 155 SER CB C 13 63.1428 0 . 1 . . . . . 155 SER CB . 25272 1 675 . 1 1 155 155 SER N N 15 117.48907 0.04184 . 1 . . . . . 155 SER N . 25272 1 676 . 1 1 156 156 ASP H H 1 8.72837 0.00269 . 1 . . . . . 156 ASP H . 25272 1 677 . 1 1 156 156 ASP C C 13 176.19408 0 . 1 . . . . . 156 ASP C . 25272 1 678 . 1 1 156 156 ASP CA C 13 53.75538 0 . 1 . . . . . 156 ASP CA . 25272 1 679 . 1 1 156 156 ASP CB C 13 40.62882 0 . 1 . . . . . 156 ASP CB . 25272 1 680 . 1 1 156 156 ASP N N 15 117.35264 0.01281 . 1 . . . . . 156 ASP N . 25272 1 681 . 1 1 157 157 ALA H H 1 7.52185 0.00117 . 1 . . . . . 157 ALA H . 25272 1 682 . 1 1 157 157 ALA C C 13 177.80566 0 . 1 . . . . . 157 ALA C . 25272 1 683 . 1 1 157 157 ALA CA C 13 52.61528 0 . 1 . . . . . 157 ALA CA . 25272 1 684 . 1 1 157 157 ALA CB C 13 20.01986 0 . 1 . . . . . 157 ALA CB . 25272 1 685 . 1 1 157 157 ALA N N 15 124.06566 0.02337 . 1 . . . . . 157 ALA N . 25272 1 686 . 1 1 158 158 TYR H H 1 8.71752 0.03046 . 1 . . . . . 158 TYR H . 25272 1 687 . 1 1 158 158 TYR C C 13 173.3261 0 . 1 . . . . . 158 TYR C . 25272 1 688 . 1 1 158 158 TYR CA C 13 60.15418 0 . 1 . . . . . 158 TYR CA . 25272 1 689 . 1 1 158 158 TYR CB C 13 35.06218 0 . 1 . . . . . 158 TYR CB . 25272 1 690 . 1 1 158 158 TYR N N 15 117.96104 0.21954 . 1 . . . . . 158 TYR N . 25272 1 691 . 1 1 159 159 ASN H H 1 7.6522 0.00226 . 1 . . . . . 159 ASN H . 25272 1 692 . 1 1 159 159 ASN CA C 13 54.36362 0 . 1 . . . . . 159 ASN CA . 25272 1 693 . 1 1 159 159 ASN CB C 13 40.60554 0 . 1 . . . . . 159 ASN CB . 25272 1 694 . 1 1 159 159 ASN N N 15 121.19848 0.00387 . 1 . . . . . 159 ASN N . 25272 1 stop_ save_