data_16586 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16586 _Entry.Title ; Backbone assignment of 3F5 heavy chain antibody fragment in its free form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-27 _Entry.Accession_date 2009-10-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Antonietta Impagliazzo . . . 16586 2 Marcellus Ubbink . . . 16586 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16586 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 181 16586 '15N chemical shifts' 94 16586 '1H chemical shifts' 95 16586 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-05-20 2009-10-27 update BMRB 'complete entry citation' 16586 1 . . 2009-11-24 2009-10-27 original author 'original release' 16586 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7434 '3F5 PABPN1 peptide complex' 16586 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16586 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20226184 _Citation.Full_citation . _Citation.Title 'Structural basis for a PABPN1 aggregation-preventing antibody fragment in OPMD.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 584 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1558 _Citation.Page_last 1564 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Antonietta Impagliazzo . . . 16586 1 2 Armand Tepper . W. . 16586 1 3 Theo Verrips . C. . 16586 1 4 Marcellus Ubbink . . . 16586 1 5 Silvere 'van der Maarel' . M. . 16586 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID VHH 16586 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16586 _Assembly.ID 1 _Assembly.Name 3F5_VHH _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 22000 _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 3F5 1 $3F5_VHH A . yes native no no . . . 16586 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 98 98 SG . . . . . . . . . . 16586 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3F5_VHH _Entity.Sf_category entity _Entity.Sf_framecode 3F5_VHH _Entity.Entry_ID 16586 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 3F5_VHH _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 ; MAEVQLVESGGGLVQAGGSL RLSCAASGRTFSGYGMGWFR QAPGKEREFVAAISWRGGNT YYADSVKGRFTISRDNAKNT VWLQMNSLKPEDTAVYYCSG FVRTRDDPSRIRNYWGQGTQ VTVSTAAALEHHHHHH ; _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 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _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 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 7434 . 3F5_VHH . . . . . 100.00 136 100.00 100.00 4.11e-96 . . . . 16586 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Llama heavy chain antibody selected against PABPN1' 16586 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16586 1 2 . ALA . 16586 1 3 . GLU . 16586 1 4 . VAL . 16586 1 5 . GLN . 16586 1 6 . LEU . 16586 1 7 . VAL . 16586 1 8 . GLU . 16586 1 9 . SER . 16586 1 10 . GLY . 16586 1 11 . GLY . 16586 1 12 . GLY . 16586 1 13 . LEU . 16586 1 14 . VAL . 16586 1 15 . GLN . 16586 1 16 . ALA . 16586 1 17 . GLY . 16586 1 18 . GLY . 16586 1 19 . SER . 16586 1 20 . LEU . 16586 1 21 . ARG . 16586 1 22 . LEU . 16586 1 23 . SER . 16586 1 24 . CYS . 16586 1 25 . ALA . 16586 1 26 . ALA . 16586 1 27 . SER . 16586 1 28 . GLY . 16586 1 29 . ARG . 16586 1 30 . THR . 16586 1 31 . PHE . 16586 1 32 . SER . 16586 1 33 . GLY . 16586 1 34 . TYR . 16586 1 35 . GLY . 16586 1 36 . MET . 16586 1 37 . GLY . 16586 1 38 . TRP . 16586 1 39 . PHE . 16586 1 40 . ARG . 16586 1 41 . GLN . 16586 1 42 . ALA . 16586 1 43 . PRO . 16586 1 44 . GLY . 16586 1 45 . LYS . 16586 1 46 . GLU . 16586 1 47 . ARG . 16586 1 48 . GLU . 16586 1 49 . PHE . 16586 1 50 . VAL . 16586 1 51 . ALA . 16586 1 52 . ALA . 16586 1 53 . ILE . 16586 1 54 . SER . 16586 1 55 . TRP . 16586 1 56 . ARG . 16586 1 57 . GLY . 16586 1 58 . GLY . 16586 1 59 . ASN . 16586 1 60 . THR . 16586 1 61 . TYR . 16586 1 62 . TYR . 16586 1 63 . ALA . 16586 1 64 . ASP . 16586 1 65 . SER . 16586 1 66 . VAL . 16586 1 67 . LYS . 16586 1 68 . GLY . 16586 1 69 . ARG . 16586 1 70 . PHE . 16586 1 71 . THR . 16586 1 72 . ILE . 16586 1 73 . SER . 16586 1 74 . ARG . 16586 1 75 . ASP . 16586 1 76 . ASN . 16586 1 77 . ALA . 16586 1 78 . LYS . 16586 1 79 . ASN . 16586 1 80 . THR . 16586 1 81 . VAL . 16586 1 82 . TRP . 16586 1 83 . LEU . 16586 1 84 . GLN . 16586 1 85 . MET . 16586 1 86 . ASN . 16586 1 87 . SER . 16586 1 88 . LEU . 16586 1 89 . LYS . 16586 1 90 . PRO . 16586 1 91 . GLU . 16586 1 92 . ASP . 16586 1 93 . THR . 16586 1 94 . ALA . 16586 1 95 . VAL . 16586 1 96 . TYR . 16586 1 97 . TYR . 16586 1 98 . CYS . 16586 1 99 . SER . 16586 1 100 . GLY . 16586 1 101 . PHE . 16586 1 102 . VAL . 16586 1 103 . ARG . 16586 1 104 . THR . 16586 1 105 . ARG . 16586 1 106 . ASP . 16586 1 107 . ASP . 16586 1 108 . PRO . 16586 1 109 . SER . 16586 1 110 . ARG . 16586 1 111 . ILE . 16586 1 112 . ARG . 16586 1 113 . ASN . 16586 1 114 . TYR . 16586 1 115 . TRP . 16586 1 116 . GLY . 16586 1 117 . GLN . 16586 1 118 . GLY . 16586 1 119 . THR . 16586 1 120 . GLN . 16586 1 121 . VAL . 16586 1 122 . THR . 16586 1 123 . VAL . 16586 1 124 . SER . 16586 1 125 . THR . 16586 1 126 . ALA . 16586 1 127 . ALA . 16586 1 128 . ALA . 16586 1 129 . LEU . 16586 1 130 . GLU . 16586 1 131 . HIS . 16586 1 132 . HIS . 16586 1 133 . HIS . 16586 1 134 . HIS . 16586 1 135 . HIS . 16586 1 136 . HIS . 16586 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 16586 1 . ALA 2 2 16586 1 . GLU 3 3 16586 1 . VAL 4 4 16586 1 . GLN 5 5 16586 1 . LEU 6 6 16586 1 . VAL 7 7 16586 1 . GLU 8 8 16586 1 . SER 9 9 16586 1 . GLY 10 10 16586 1 . GLY 11 11 16586 1 . GLY 12 12 16586 1 . LEU 13 13 16586 1 . VAL 14 14 16586 1 . GLN 15 15 16586 1 . ALA 16 16 16586 1 . GLY 17 17 16586 1 . GLY 18 18 16586 1 . SER 19 19 16586 1 . LEU 20 20 16586 1 . ARG 21 21 16586 1 . LEU 22 22 16586 1 . SER 23 23 16586 1 . CYS 24 24 16586 1 . ALA 25 25 16586 1 . ALA 26 26 16586 1 . SER 27 27 16586 1 . GLY 28 28 16586 1 . ARG 29 29 16586 1 . THR 30 30 16586 1 . PHE 31 31 16586 1 . SER 32 32 16586 1 . GLY 33 33 16586 1 . TYR 34 34 16586 1 . GLY 35 35 16586 1 . MET 36 36 16586 1 . GLY 37 37 16586 1 . TRP 38 38 16586 1 . PHE 39 39 16586 1 . ARG 40 40 16586 1 . GLN 41 41 16586 1 . ALA 42 42 16586 1 . PRO 43 43 16586 1 . GLY 44 44 16586 1 . LYS 45 45 16586 1 . GLU 46 46 16586 1 . ARG 47 47 16586 1 . GLU 48 48 16586 1 . PHE 49 49 16586 1 . VAL 50 50 16586 1 . ALA 51 51 16586 1 . ALA 52 52 16586 1 . ILE 53 53 16586 1 . SER 54 54 16586 1 . TRP 55 55 16586 1 . ARG 56 56 16586 1 . GLY 57 57 16586 1 . GLY 58 58 16586 1 . ASN 59 59 16586 1 . THR 60 60 16586 1 . TYR 61 61 16586 1 . TYR 62 62 16586 1 . ALA 63 63 16586 1 . ASP 64 64 16586 1 . SER 65 65 16586 1 . VAL 66 66 16586 1 . LYS 67 67 16586 1 . GLY 68 68 16586 1 . ARG 69 69 16586 1 . PHE 70 70 16586 1 . THR 71 71 16586 1 . ILE 72 72 16586 1 . SER 73 73 16586 1 . ARG 74 74 16586 1 . ASP 75 75 16586 1 . ASN 76 76 16586 1 . ALA 77 77 16586 1 . LYS 78 78 16586 1 . ASN 79 79 16586 1 . THR 80 80 16586 1 . VAL 81 81 16586 1 . TRP 82 82 16586 1 . LEU 83 83 16586 1 . GLN 84 84 16586 1 . MET 85 85 16586 1 . ASN 86 86 16586 1 . SER 87 87 16586 1 . LEU 88 88 16586 1 . LYS 89 89 16586 1 . PRO 90 90 16586 1 . GLU 91 91 16586 1 . ASP 92 92 16586 1 . THR 93 93 16586 1 . ALA 94 94 16586 1 . VAL 95 95 16586 1 . TYR 96 96 16586 1 . TYR 97 97 16586 1 . CYS 98 98 16586 1 . SER 99 99 16586 1 . GLY 100 100 16586 1 . PHE 101 101 16586 1 . VAL 102 102 16586 1 . ARG 103 103 16586 1 . THR 104 104 16586 1 . ARG 105 105 16586 1 . ASP 106 106 16586 1 . ASP 107 107 16586 1 . PRO 108 108 16586 1 . SER 109 109 16586 1 . ARG 110 110 16586 1 . ILE 111 111 16586 1 . ARG 112 112 16586 1 . ASN 113 113 16586 1 . TYR 114 114 16586 1 . TRP 115 115 16586 1 . GLY 116 116 16586 1 . GLN 117 117 16586 1 . GLY 118 118 16586 1 . THR 119 119 16586 1 . GLN 120 120 16586 1 . VAL 121 121 16586 1 . THR 122 122 16586 1 . VAL 123 123 16586 1 . SER 124 124 16586 1 . THR 125 125 16586 1 . ALA 126 126 16586 1 . ALA 127 127 16586 1 . ALA 128 128 16586 1 . LEU 129 129 16586 1 . GLU 130 130 16586 1 . HIS 131 131 16586 1 . HIS 132 132 16586 1 . HIS 133 133 16586 1 . HIS 134 134 16586 1 . HIS 135 135 16586 1 . HIS 136 136 16586 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 16586 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $3F5_VHH . 9844 organism . 'Lama glama' 'Lama glama' . . Eukaryota Metazoa Lama glama . . . . . . . . . . . . . . . . . . . . . 16586 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 16586 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $3F5_VHH . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet28 . . . . . . 16586 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16586 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 3F5 _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '3F5 VHH' '[U-98% 15N]' . . 1 $3F5_VHH . . 1.6 . . mM . . . . 16586 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16586 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16586 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 16586 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16586 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 3F5 _Sample.Aggregate_sample_number 2 _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 '3F5 VHH' '[U-98% 13C; U-98% 15N]' . . 1 $3F5_VHH . . 1.6 . . mM . . . . 16586 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16586 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16586 2 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 16586 2 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 16586 _Sample_condition_list.ID 1 _Sample_condition_list.Details '3F5 free form' 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' 0.15 . M 16586 1 pH 6.5 . pH 16586 1 pressure 1 . atm 16586 1 temperature 313 . K 16586 1 stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 16586 _Software.ID 1 _Software.Name ANSIG _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 16586 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16586 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 16586 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16586 _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 DMX . 600 . . . 16586 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 16586 _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 . . . . . . . . . . . . . . . . 16586 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16586 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16586 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16586 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 16586 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16586 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16586 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16586 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 16586 _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' . . . 16586 1 2 '3D HNCA' . . . 16586 1 3 '3D HNCACB' . . . 16586 1 4 '3D HN(CO)CA' . . . 16586 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 9.051 0.005 . 1 . . . . 2 ALA H . 16586 1 2 . 1 1 2 2 ALA CA C 13 51.86 0.07 . 1 . . . . 2 ALA CA . 16586 1 3 . 1 1 2 2 ALA CB C 13 23.39 0.07 . 1 . . . . 2 ALA CB . 16586 1 4 . 1 1 2 2 ALA N N 15 119.67 0.05 . 1 . . . . 2 ALA N . 16586 1 5 . 1 1 3 3 GLU H H 1 9.06 0.005 . 1 . . . . 3 GLU H . 16586 1 6 . 1 1 3 3 GLU CA C 13 58.21 0.07 . 1 . . . . 3 GLU CA . 16586 1 7 . 1 1 3 3 GLU N N 15 117.81 0.05 . 1 . . . . 3 GLU N . 16586 1 8 . 1 1 5 5 GLN CA C 13 54.98 0.07 . 1 . . . . 5 GLN CA . 16586 1 9 . 1 1 5 5 GLN CB C 13 30.46 0.07 . 1 . . . . 5 GLN CB . 16586 1 10 . 1 1 6 6 LEU H H 1 8.344 0.005 . 1 . . . . 6 LEU H . 16586 1 11 . 1 1 6 6 LEU CA C 13 53.57 0.07 . 1 . . . . 6 LEU CA . 16586 1 12 . 1 1 6 6 LEU CB C 13 43.27 0.07 . 1 . . . . 6 LEU CB . 16586 1 13 . 1 1 6 6 LEU N N 15 124.43 0.05 . 1 . . . . 6 LEU N . 16586 1 14 . 1 1 7 7 VAL H H 1 8.38 0.005 . 1 . . . . 7 VAL H . 16586 1 15 . 1 1 7 7 VAL CA C 13 62.21 0.07 . 1 . . . . 7 VAL CA . 16586 1 16 . 1 1 7 7 VAL CB C 13 34.63 0.07 . 1 . . . . 7 VAL CB . 16586 1 17 . 1 1 7 7 VAL N N 15 120.85 0.05 . 1 . . . . 7 VAL N . 16586 1 18 . 1 1 8 8 GLU H H 1 9.48 0.005 . 1 . . . . 8 GLU H . 16586 1 19 . 1 1 8 8 GLU CA C 13 56.28 0.07 . 1 . . . . 8 GLU CA . 16586 1 20 . 1 1 8 8 GLU CB C 13 31.33 0.07 . 1 . . . . 8 GLU CB . 16586 1 21 . 1 1 8 8 GLU N N 15 130.28 0.05 . 1 . . . . 8 GLU N . 16586 1 22 . 1 1 9 9 SER H H 1 9.182 0.005 . 1 . . . . 9 SER H . 16586 1 23 . 1 1 9 9 SER CA C 13 57.92 0.07 . 1 . . . . 9 SER CA . 16586 1 24 . 1 1 9 9 SER CB C 13 65.56 0.07 . 1 . . . . 9 SER CB . 16586 1 25 . 1 1 9 9 SER N N 15 114.96 0.05 . 1 . . . . 9 SER N . 16586 1 26 . 1 1 10 10 GLY H H 1 8.414 0.005 . 1 . . . . 10 GLY H . 16586 1 27 . 1 1 10 10 GLY CA C 13 44.74 0.07 . 1 . . . . 10 GLY CA . 16586 1 28 . 1 1 10 10 GLY N N 15 108.35 0.05 . 1 . . . . 10 GLY N . 16586 1 29 . 1 1 11 11 GLY H H 1 7.75 0.005 . 1 . . . . 11 GLY H . 16586 1 30 . 1 1 11 11 GLY CA C 13 45.15 0.07 . 1 . . . . 11 GLY CA . 16586 1 31 . 1 1 11 11 GLY N N 15 105.65 0.05 . 1 . . . . 11 GLY N . 16586 1 32 . 1 1 12 12 GLY H H 1 7.566 0.005 . 1 . . . . 12 GLY H . 16586 1 33 . 1 1 12 12 GLY CA C 13 44.81 0.07 . 1 . . . . 12 GLY CA . 16586 1 34 . 1 1 12 12 GLY N N 15 107.13 0.05 . 1 . . . . 12 GLY N . 16586 1 35 . 1 1 13 13 LEU H H 1 7.99 0.005 . 1 . . . . 13 LEU H . 16586 1 36 . 1 1 13 13 LEU CA C 13 54.17 0.07 . 1 . . . . 13 LEU CA . 16586 1 37 . 1 1 13 13 LEU CB C 13 43.49 0.07 . 1 . . . . 13 LEU CB . 16586 1 38 . 1 1 13 13 LEU N N 15 122.89 0.05 . 1 . . . . 13 LEU N . 16586 1 39 . 1 1 14 14 VAL H H 1 8.923 0.005 . 1 . . . . 14 VAL H . 16586 1 40 . 1 1 14 14 VAL CA C 13 59.49 0.07 . 1 . . . . 14 VAL CA . 16586 1 41 . 1 1 14 14 VAL CB C 13 35.42 0.07 . 1 . . . . 14 VAL CB . 16586 1 42 . 1 1 14 14 VAL N N 15 124.27 0.05 . 1 . . . . 14 VAL N . 16586 1 43 . 1 1 15 15 GLN H H 1 8.203 0.005 . 1 . . . . 15 GLN H . 16586 1 44 . 1 1 15 15 GLN CA C 13 55.05 0.07 . 1 . . . . 15 GLN CA . 16586 1 45 . 1 1 15 15 GLN CB C 13 29.65 0.07 . 1 . . . . 15 GLN CB . 16586 1 46 . 1 1 15 15 GLN N N 15 123.45 0.05 . 1 . . . . 15 GLN N . 16586 1 47 . 1 1 16 16 ALA H H 1 8.041 0.005 . 1 . . . . 16 ALA H . 16586 1 48 . 1 1 16 16 ALA CA C 13 53.74 0.07 . 1 . . . . 16 ALA CA . 16586 1 49 . 1 1 16 16 ALA CB C 13 17.73 0.07 . 1 . . . . 16 ALA CB . 16586 1 50 . 1 1 16 16 ALA N N 15 124.35 0.05 . 1 . . . . 16 ALA N . 16586 1 51 . 1 1 17 17 GLY H H 1 9.604 0.005 . 1 . . . . 17 GLY H . 16586 1 52 . 1 1 17 17 GLY CA C 13 45.01 0.07 . 1 . . . . 17 GLY CA . 16586 1 53 . 1 1 17 17 GLY N N 15 113.18 0.05 . 1 . . . . 17 GLY N . 16586 1 54 . 1 1 18 18 GLY H H 1 8.397 0.005 . 1 . . . . 18 GLY H . 16586 1 55 . 1 1 18 18 GLY CA C 13 44.43 0.07 . 1 . . . . 18 GLY CA . 16586 1 56 . 1 1 18 18 GLY N N 15 109.24 0.05 . 1 . . . . 18 GLY N . 16586 1 57 . 1 1 19 19 SER H H 1 7.772 0.005 . 1 . . . . 19 SER H . 16586 1 58 . 1 1 19 19 SER CA C 13 56.33 0.07 . 1 . . . . 19 SER CA . 16586 1 59 . 1 1 19 19 SER CB C 13 67.21 0.07 . 1 . . . . 19 SER CB . 16586 1 60 . 1 1 19 19 SER N N 15 109.83 0.05 . 1 . . . . 19 SER N . 16586 1 61 . 1 1 20 20 LEU H H 1 8.447 0.005 . 1 . . . . 20 LEU H . 16586 1 62 . 1 1 20 20 LEU CA C 13 54.16 0.07 . 1 . . . . 20 LEU CA . 16586 1 63 . 1 1 20 20 LEU CB C 13 47.56 0.07 . 1 . . . . 20 LEU CB . 16586 1 64 . 1 1 20 20 LEU N N 15 121.87 0.05 . 1 . . . . 20 LEU N . 16586 1 65 . 1 1 21 21 ARG H H 1 8.04 0.005 . 1 . . . . 21 ARG H . 16586 1 66 . 1 1 21 21 ARG CA C 13 54.44 0.07 . 1 . . . . 21 ARG CA . 16586 1 67 . 1 1 21 21 ARG CB C 13 32.56 0.07 . 1 . . . . 21 ARG CB . 16586 1 68 . 1 1 21 21 ARG N N 15 122.74 0.05 . 1 . . . . 21 ARG N . 16586 1 69 . 1 1 22 22 LEU H H 1 8.637 0.005 . 1 . . . . 22 LEU H . 16586 1 70 . 1 1 22 22 LEU CA C 13 52.96 0.07 . 1 . . . . 22 LEU CA . 16586 1 71 . 1 1 22 22 LEU CB C 13 44.04 0.07 . 1 . . . . 22 LEU CB . 16586 1 72 . 1 1 22 22 LEU N N 15 126.38 0.05 . 1 . . . . 22 LEU N . 16586 1 73 . 1 1 23 23 SER H H 1 8.784 0.005 . 1 . . . . 23 SER H . 16586 1 74 . 1 1 23 23 SER CA C 13 56.52 0.07 . 1 . . . . 23 SER CA . 16586 1 75 . 1 1 23 23 SER CB C 13 66.43 0.07 . 1 . . . . 23 SER CB . 16586 1 76 . 1 1 23 23 SER N N 15 113.77 0.05 . 1 . . . . 23 SER N . 16586 1 77 . 1 1 24 24 CYS H H 1 8.891 0.005 . 1 . . . . 24 CYS H . 16586 1 78 . 1 1 24 24 CYS CA C 13 53.6 0.07 . 1 . . . . 24 CYS CA . 16586 1 79 . 1 1 24 24 CYS CB C 13 41.93 0.07 . 1 . . . . 24 CYS CB . 16586 1 80 . 1 1 24 24 CYS N N 15 122.44 0.05 . 1 . . . . 24 CYS N . 16586 1 81 . 1 1 25 25 ALA H H 1 8.268 0.005 . 1 . . . . 25 ALA H . 16586 1 82 . 1 1 25 25 ALA CA C 13 50.2 0.07 . 1 . . . . 25 ALA CA . 16586 1 83 . 1 1 25 25 ALA CB C 13 21.67 0.07 . 1 . . . . 25 ALA CB . 16586 1 84 . 1 1 25 25 ALA N N 15 128.58 0.05 . 1 . . . . 25 ALA N . 16586 1 85 . 1 1 26 26 ALA H H 1 8.162 0.005 . 1 . . . . 26 ALA H . 16586 1 86 . 1 1 26 26 ALA CA C 13 50.28 0.07 . 1 . . . . 26 ALA CA . 16586 1 87 . 1 1 26 26 ALA CB C 13 19.7 0.07 . 1 . . . . 26 ALA CB . 16586 1 88 . 1 1 26 26 ALA N N 15 124.66 0.05 . 1 . . . . 26 ALA N . 16586 1 89 . 1 1 27 27 SER H H 1 8.441 0.005 . 1 . . . . 27 SER H . 16586 1 90 . 1 1 27 27 SER CA C 13 58.26 0.07 . 1 . . . . 27 SER CA . 16586 1 91 . 1 1 27 27 SER CB C 13 64.08 0.07 . 1 . . . . 27 SER CB . 16586 1 92 . 1 1 27 27 SER N N 15 117.57 0.05 . 1 . . . . 27 SER N . 16586 1 93 . 1 1 28 28 GLY H H 1 8.303 0.005 . 1 . . . . 28 GLY H . 16586 1 94 . 1 1 28 28 GLY CA C 13 44.97 0.07 . 1 . . . . 28 GLY CA . 16586 1 95 . 1 1 28 28 GLY N N 15 109.62 0.05 . 1 . . . . 28 GLY N . 16586 1 96 . 1 1 29 29 ARG H H 1 8.11 0.005 . 1 . . . . 29 ARG H . 16586 1 97 . 1 1 29 29 ARG CA C 13 56.71 0.07 . 1 . . . . 29 ARG CA . 16586 1 98 . 1 1 29 29 ARG CB C 13 30.97 0.07 . 1 . . . . 29 ARG CB . 16586 1 99 . 1 1 29 29 ARG N N 15 119.02 0.05 . 1 . . . . 29 ARG N . 16586 1 100 . 1 1 30 30 THR H H 1 7.805 0.005 . 1 . . . . 30 THR H . 16586 1 101 . 1 1 30 30 THR CA C 13 61.62 0.07 . 1 . . . . 30 THR CA . 16586 1 102 . 1 1 30 30 THR CB C 13 70.2 0.07 . 1 . . . . 30 THR CB . 16586 1 103 . 1 1 30 30 THR N N 15 112.5 0.05 . 1 . . . . 30 THR N . 16586 1 104 . 1 1 37 37 GLY H H 1 8.911 0.005 . 1 . . . . 37 GLY H . 16586 1 105 . 1 1 37 37 GLY CA C 13 45.7 0.07 . 1 . . . . 37 GLY CA . 16586 1 106 . 1 1 37 37 GLY N N 15 107.17 0.05 . 1 . . . . 37 GLY N . 16586 1 107 . 1 1 38 38 TRP H H 1 9.405 0.005 . 1 . . . . 38 TRP H . 16586 1 108 . 1 1 38 38 TRP CA C 13 55.55 0.07 . 1 . . . . 38 TRP CA . 16586 1 109 . 1 1 38 38 TRP CB C 13 33.22 0.07 . 1 . . . . 38 TRP CB . 16586 1 110 . 1 1 38 38 TRP N N 15 116.36 0.05 . 1 . . . . 38 TRP N . 16586 1 111 . 1 1 39 39 PHE H H 1 9.95 0.005 . 1 . . . . 39 PHE H . 16586 1 112 . 1 1 39 39 PHE CA C 13 56 0.07 . 1 . . . . 39 PHE CA . 16586 1 113 . 1 1 39 39 PHE N N 15 122.22 0.05 . 1 . . . . 39 PHE N . 16586 1 114 . 1 1 40 40 ARG H H 1 9.834 0.005 . 1 . . . . 40 ARG H . 16586 1 115 . 1 1 40 40 ARG CA C 13 53.95 0.07 . 1 . . . . 40 ARG CA . 16586 1 116 . 1 1 40 40 ARG CB C 13 32.05 0.07 . 1 . . . . 40 ARG CB . 16586 1 117 . 1 1 40 40 ARG N N 15 117.08 0.05 . 1 . . . . 40 ARG N . 16586 1 118 . 1 1 41 41 GLN H H 1 9.39 0.005 . 1 . . . . 41 GLN H . 16586 1 119 . 1 1 41 41 GLN CA C 13 55.16 0.07 . 1 . . . . 41 GLN CA . 16586 1 120 . 1 1 41 41 GLN N N 15 122.39 0.05 . 1 . . . . 41 GLN N . 16586 1 121 . 1 1 42 42 ALA H H 1 9.427 0.005 . 1 . . . . 42 ALA H . 16586 1 122 . 1 1 42 42 ALA CA C 13 49.84 0.07 . 1 . . . . 42 ALA CA . 16586 1 123 . 1 1 42 42 ALA CB C 13 18.3 0.07 . 1 . . . . 42 ALA CB . 16586 1 124 . 1 1 43 43 PRO CA C 13 64.19 0.07 . 1 . . . . 43 PRO CA . 16586 1 125 . 1 1 43 43 PRO CB C 13 31.39 0.07 . 1 . . . . 43 PRO CB . 16586 1 126 . 1 1 44 44 GLY H H 1 8.617 0.005 . 1 . . . . 44 GLY H . 16586 1 127 . 1 1 44 44 GLY CA C 13 45.68 0.07 . 1 . . . . 44 GLY CA . 16586 1 128 . 1 1 44 44 GLY N N 15 112.49 0.05 . 1 . . . . 44 GLY N . 16586 1 129 . 1 1 45 45 LYS H H 1 7.889 0.005 . 1 . . . . 45 LYS H . 16586 1 130 . 1 1 45 45 LYS CA C 13 54.38 0.07 . 1 . . . . 45 LYS CA . 16586 1 131 . 1 1 45 45 LYS CB C 13 35.38 0.07 . 1 . . . . 45 LYS CB . 16586 1 132 . 1 1 45 45 LYS N N 15 120.05 0.05 . 1 . . . . 45 LYS N . 16586 1 133 . 1 1 46 46 GLU H H 1 8.261 0.005 . 1 . . . . 46 GLU H . 16586 1 134 . 1 1 46 46 GLU CA C 13 55.65 0.07 . 1 . . . . 46 GLU CA . 16586 1 135 . 1 1 46 46 GLU CB C 13 30.44 0.07 . 1 . . . . 46 GLU CB . 16586 1 136 . 1 1 46 46 GLU N N 15 118.63 0.05 . 1 . . . . 46 GLU N . 16586 1 137 . 1 1 47 47 ARG H H 1 8.666 0.005 . 1 . . . . 47 ARG H . 16586 1 138 . 1 1 47 47 ARG CA C 13 57.35 0.07 . 1 . . . . 47 ARG CA . 16586 1 139 . 1 1 47 47 ARG CB C 13 30.22 0.07 . 1 . . . . 47 ARG CB . 16586 1 140 . 1 1 47 47 ARG N N 15 122.71 0.05 . 1 . . . . 47 ARG N . 16586 1 141 . 1 1 48 48 GLU H H 1 9.586 0.005 . 1 . . . . 48 GLU H . 16586 1 142 . 1 1 48 48 GLU CA C 13 54.15 0.07 . 1 . . . . 48 GLU CA . 16586 1 143 . 1 1 48 48 GLU CB C 13 33.54 0.07 . 1 . . . . 48 GLU CB . 16586 1 144 . 1 1 48 48 GLU N N 15 125.01 0.05 . 1 . . . . 48 GLU N . 16586 1 145 . 1 1 49 49 PHE H H 1 8.99 0.005 . 1 . . . . 49 PHE H . 16586 1 146 . 1 1 49 49 PHE CA C 13 59.35 0.07 . 1 . . . . 49 PHE CA . 16586 1 147 . 1 1 49 49 PHE N N 15 125.36 0.05 . 1 . . . . 49 PHE N . 16586 1 148 . 1 1 50 50 VAL H H 1 7.416 0.005 . 1 . . . . 50 VAL H . 16586 1 149 . 1 1 50 50 VAL CA C 13 63.95 0.07 . 1 . . . . 50 VAL CA . 16586 1 150 . 1 1 50 50 VAL N N 15 124.85 0.05 . 1 . . . . 50 VAL N . 16586 1 151 . 1 1 57 57 GLY CA C 13 45.68 0.07 . 1 . . . . 57 GLY CA . 16586 1 152 . 1 1 58 58 GLY H H 1 7.58 0.005 . 1 . . . . 58 GLY H . 16586 1 153 . 1 1 58 58 GLY CA C 13 46.1 0.07 . 1 . . . . 58 GLY CA . 16586 1 154 . 1 1 58 58 GLY N N 15 108.2 0.05 . 1 . . . . 58 GLY N . 16586 1 155 . 1 1 59 59 ASN H H 1 8.025 0.005 . 1 . . . . 59 ASN H . 16586 1 156 . 1 1 59 59 ASN CA C 13 54.08 0.07 . 1 . . . . 59 ASN CA . 16586 1 157 . 1 1 59 59 ASN CB C 13 38.89 0.07 . 1 . . . . 59 ASN CB . 16586 1 158 . 1 1 59 59 ASN N N 15 117.55 0.05 . 1 . . . . 59 ASN N . 16586 1 159 . 1 1 60 60 THR H H 1 8.096 0.005 . 1 . . . . 60 THR H . 16586 1 160 . 1 1 60 60 THR CA C 13 59.75 0.07 . 1 . . . . 60 THR CA . 16586 1 161 . 1 1 60 60 THR N N 15 111.49 0.05 . 1 . . . . 60 THR N . 16586 1 162 . 1 1 63 63 ALA CA C 13 52.13 0.07 . 1 . . . . 63 ALA CA . 16586 1 163 . 1 1 63 63 ALA CB C 13 19.59 0.07 . 1 . . . . 63 ALA CB . 16586 1 164 . 1 1 64 64 ASP H H 1 8.978 0.005 . 1 . . . . 64 ASP H . 16586 1 165 . 1 1 64 64 ASP CA C 13 58.02 0.07 . 1 . . . . 64 ASP CA . 16586 1 166 . 1 1 64 64 ASP CB C 13 40.48 0.07 . 1 . . . . 64 ASP CB . 16586 1 167 . 1 1 64 64 ASP N N 15 123.08 0.05 . 1 . . . . 64 ASP N . 16586 1 168 . 1 1 65 65 SER H H 1 8.111 0.005 . 1 . . . . 65 SER H . 16586 1 169 . 1 1 65 65 SER CA C 13 59.9 0.07 . 1 . . . . 65 SER CA . 16586 1 170 . 1 1 65 65 SER CB C 13 62.74 0.07 . 1 . . . . 65 SER CB . 16586 1 171 . 1 1 65 65 SER N N 15 110.3 0.05 . 1 . . . . 65 SER N . 16586 1 172 . 1 1 66 66 VAL H H 1 7.2 0.005 . 1 . . . . 66 VAL H . 16586 1 173 . 1 1 66 66 VAL CA C 13 60.28 0.07 . 1 . . . . 66 VAL CA . 16586 1 174 . 1 1 66 66 VAL CB C 13 31.62 0.07 . 1 . . . . 66 VAL CB . 16586 1 175 . 1 1 66 66 VAL N N 15 111.55 0.05 . 1 . . . . 66 VAL N . 16586 1 176 . 1 1 67 67 LYS H H 1 7.252 0.005 . 1 . . . . 67 LYS H . 16586 1 177 . 1 1 67 67 LYS CA C 13 58.29 0.07 . 1 . . . . 67 LYS CA . 16586 1 178 . 1 1 67 67 LYS CB C 13 32.21 0.07 . 1 . . . . 67 LYS CB . 16586 1 179 . 1 1 67 67 LYS N N 15 125.36 0.05 . 1 . . . . 67 LYS N . 16586 1 180 . 1 1 68 68 GLY H H 1 9.07 0.005 . 1 . . . . 68 GLY H . 16586 1 181 . 1 1 68 68 GLY CA C 13 45.35 0.07 . 1 . . . . 68 GLY CA . 16586 1 182 . 1 1 68 68 GLY N N 15 115.86 0.05 . 1 . . . . 68 GLY N . 16586 1 183 . 1 1 69 69 ARG H H 1 7.659 0.005 . 1 . . . . 69 ARG H . 16586 1 184 . 1 1 69 69 ARG CA C 13 57.32 0.07 . 1 . . . . 69 ARG CA . 16586 1 185 . 1 1 69 69 ARG CB C 13 30.95 0.07 . 1 . . . . 69 ARG CB . 16586 1 186 . 1 1 69 69 ARG N N 15 117.25 0.05 . 1 . . . . 69 ARG N . 16586 1 187 . 1 1 70 70 PHE H H 1 7.575 0.005 . 1 . . . . 70 PHE H . 16586 1 188 . 1 1 70 70 PHE CA C 13 52.45 0.07 . 1 . . . . 70 PHE CA . 16586 1 189 . 1 1 70 70 PHE CB C 13 39.19 0.07 . 1 . . . . 70 PHE CB . 16586 1 190 . 1 1 70 70 PHE N N 15 119.44 0.05 . 1 . . . . 70 PHE N . 16586 1 191 . 1 1 71 71 THR H H 1 8.857 0.005 . 1 . . . . 71 THR H . 16586 1 192 . 1 1 71 71 THR CA C 13 61.12 0.07 . 1 . . . . 71 THR CA . 16586 1 193 . 1 1 71 71 THR CB C 13 72.2 0.07 . 1 . . . . 71 THR CB . 16586 1 194 . 1 1 71 71 THR N N 15 112.63 0.05 . 1 . . . . 71 THR N . 16586 1 195 . 1 1 72 72 ILE H H 1 9.204 0.005 . 1 . . . . 72 ILE H . 16586 1 196 . 1 1 72 72 ILE CA C 13 58.08 0.07 . 1 . . . . 72 ILE CA . 16586 1 197 . 1 1 72 72 ILE CB C 13 42.25 0.07 . 1 . . . . 72 ILE CB . 16586 1 198 . 1 1 72 72 ILE N N 15 130.42 0.05 . 1 . . . . 72 ILE N . 16586 1 199 . 1 1 73 73 SER H H 1 8.612 0.005 . 1 . . . . 73 SER H . 16586 1 200 . 1 1 73 73 SER CA C 13 57.56 0.07 . 1 . . . . 73 SER CA . 16586 1 201 . 1 1 73 73 SER CB C 13 65.71 0.07 . 1 . . . . 73 SER CB . 16586 1 202 . 1 1 73 73 SER N N 15 118.82 0.05 . 1 . . . . 73 SER N . 16586 1 203 . 1 1 74 74 ARG H H 1 9.063 0.005 . 1 . . . . 74 ARG H . 16586 1 204 . 1 1 74 74 ARG CA C 13 54.43 0.07 . 1 . . . . 74 ARG CA . 16586 1 205 . 1 1 74 74 ARG CB C 13 33.69 0.07 . 1 . . . . 74 ARG CB . 16586 1 206 . 1 1 74 74 ARG N N 15 117.45 0.05 . 1 . . . . 74 ARG N . 16586 1 207 . 1 1 75 75 ASP H H 1 8.62 0.005 . 1 . . . . 75 ASP H . 16586 1 208 . 1 1 75 75 ASP CA C 13 52.98 0.07 . 1 . . . . 75 ASP CA . 16586 1 209 . 1 1 75 75 ASP CB C 13 43.08 0.07 . 1 . . . . 75 ASP CB . 16586 1 210 . 1 1 75 75 ASP N N 15 122.81 0.05 . 1 . . . . 75 ASP N . 16586 1 211 . 1 1 76 76 ASN H H 1 8.815 0.005 . 1 . . . . 76 ASN H . 16586 1 212 . 1 1 76 76 ASN CA C 13 56.11 0.07 . 1 . . . . 76 ASN CA . 16586 1 213 . 1 1 76 76 ASN CB C 13 38.1 0.07 . 1 . . . . 76 ASN CB . 16586 1 214 . 1 1 76 76 ASN N N 15 123.14 0.05 . 1 . . . . 76 ASN N . 16586 1 215 . 1 1 77 77 ALA H H 1 8.453 0.005 . 1 . . . . 77 ALA H . 16586 1 216 . 1 1 77 77 ALA CA C 13 54.12 0.07 . 1 . . . . 77 ALA CA . 16586 1 217 . 1 1 77 77 ALA CB C 13 18.73 0.07 . 1 . . . . 77 ALA CB . 16586 1 218 . 1 1 77 77 ALA N N 15 121.98 0.05 . 1 . . . . 77 ALA N . 16586 1 219 . 1 1 78 78 LYS H H 1 7.631 0.005 . 1 . . . . 78 LYS H . 16586 1 220 . 1 1 78 78 LYS CA C 13 55.28 0.07 . 1 . . . . 78 LYS CA . 16586 1 221 . 1 1 78 78 LYS CB C 13 33.01 0.07 . 1 . . . . 78 LYS CB . 16586 1 222 . 1 1 78 78 LYS N N 15 114.62 0.05 . 1 . . . . 78 LYS N . 16586 1 223 . 1 1 79 79 ASN H H 1 8.302 0.005 . 1 . . . . 79 ASN H . 16586 1 224 . 1 1 79 79 ASN CA C 13 54.17 0.07 . 1 . . . . 79 ASN CA . 16586 1 225 . 1 1 79 79 ASN CB C 13 38.28 0.07 . 1 . . . . 79 ASN CB . 16586 1 226 . 1 1 79 79 ASN N N 15 120.94 0.05 . 1 . . . . 79 ASN N . 16586 1 227 . 1 1 80 80 THR H H 1 7.466 0.005 . 1 . . . . 80 THR H . 16586 1 228 . 1 1 80 80 THR CA C 13 61.46 0.07 . 1 . . . . 80 THR CA . 16586 1 229 . 1 1 80 80 THR CB C 13 73.06 0.07 . 1 . . . . 80 THR CB . 16586 1 230 . 1 1 80 80 THR N N 15 110.4 0.05 . 1 . . . . 80 THR N . 16586 1 231 . 1 1 81 81 VAL H H 1 8.818 0.005 . 1 . . . . 81 VAL H . 16586 1 232 . 1 1 81 81 VAL CA C 13 59.2 0.07 . 1 . . . . 81 VAL CA . 16586 1 233 . 1 1 81 81 VAL CB C 13 35.27 0.07 . 1 . . . . 81 VAL CB . 16586 1 234 . 1 1 81 81 VAL N N 15 123 0.05 . 1 . . . . 81 VAL N . 16586 1 235 . 1 1 82 82 TRP H H 1 9.045 0.005 . 1 . . . . 82 TRP H . 16586 1 236 . 1 1 82 82 TRP CA C 13 56.67 0.07 . 1 . . . . 82 TRP CA . 16586 1 237 . 1 1 82 82 TRP CB C 13 32.36 0.07 . 1 . . . . 82 TRP CB . 16586 1 238 . 1 1 82 82 TRP N N 15 125.12 0.05 . 1 . . . . 82 TRP N . 16586 1 239 . 1 1 83 83 LEU H H 1 8.886 0.005 . 1 . . . . 83 LEU H . 16586 1 240 . 1 1 83 83 LEU CA C 13 52.9 0.07 . 1 . . . . 83 LEU CA . 16586 1 241 . 1 1 83 83 LEU CB C 13 43.29 0.07 . 1 . . . . 83 LEU CB . 16586 1 242 . 1 1 83 83 LEU N N 15 122.62 0.05 . 1 . . . . 83 LEU N . 16586 1 243 . 1 1 84 84 GLN H H 1 9.114 0.005 . 1 . . . . 84 GLN H . 16586 1 244 . 1 1 84 84 GLN CA C 13 54.9 0.07 . 1 . . . . 84 GLN CA . 16586 1 245 . 1 1 84 84 GLN CB C 13 28.92 0.07 . 1 . . . . 84 GLN CB . 16586 1 246 . 1 1 84 84 GLN N N 15 128.39 0.05 . 1 . . . . 84 GLN N . 16586 1 247 . 1 1 85 85 MET H H 1 8.775 0.005 . 1 . . . . 85 MET H . 16586 1 248 . 1 1 85 85 MET CA C 13 54.73 0.07 . 1 . . . . 85 MET CA . 16586 1 249 . 1 1 85 85 MET CB C 13 34.77 0.07 . 1 . . . . 85 MET CB . 16586 1 250 . 1 1 85 85 MET N N 15 127.33 0.05 . 1 . . . . 85 MET N . 16586 1 251 . 1 1 86 86 ASN H H 1 7.516 0.005 . 1 . . . . 86 ASN H . 16586 1 252 . 1 1 86 86 ASN CA C 13 51.24 0.07 . 1 . . . . 86 ASN CA . 16586 1 253 . 1 1 86 86 ASN CB C 13 40.98 0.07 . 1 . . . . 86 ASN CB . 16586 1 254 . 1 1 86 86 ASN N N 15 119.62 0.05 . 1 . . . . 86 ASN N . 16586 1 255 . 1 1 87 87 SER H H 1 8.497 0.005 . 1 . . . . 87 SER H . 16586 1 256 . 1 1 87 87 SER CA C 13 57.61 0.07 . 1 . . . . 87 SER CA . 16586 1 257 . 1 1 87 87 SER CB C 13 61.89 0.07 . 1 . . . . 87 SER CB . 16586 1 258 . 1 1 87 87 SER N N 15 111.18 0.05 . 1 . . . . 87 SER N . 16586 1 259 . 1 1 88 88 LEU H H 1 8.047 0.005 . 1 . . . . 88 LEU H . 16586 1 260 . 1 1 88 88 LEU CA C 13 56.52 0.07 . 1 . . . . 88 LEU CA . 16586 1 261 . 1 1 88 88 LEU CB C 13 42.69 0.07 . 1 . . . . 88 LEU CB . 16586 1 262 . 1 1 88 88 LEU N N 15 118.92 0.05 . 1 . . . . 88 LEU N . 16586 1 263 . 1 1 89 89 LYS H H 1 9.625 0.005 . 1 . . . . 89 LYS H . 16586 1 264 . 1 1 89 89 LYS CA C 13 53.3 0.07 . 1 . . . . 89 LYS CA . 16586 1 265 . 1 1 89 89 LYS CB C 13 33.94 0.07 . 1 . . . . 89 LYS CB . 16586 1 266 . 1 1 89 89 LYS N N 15 122.48 0.05 . 1 . . . . 89 LYS N . 16586 1 267 . 1 1 90 90 PRO CA C 13 66.28 0.07 . 1 . . . . 90 PRO CA . 16586 1 268 . 1 1 91 91 GLU H H 1 9.331 0.005 . 1 . . . . 91 GLU H . 16586 1 269 . 1 1 91 91 GLU CA C 13 58.77 0.07 . 1 . . . . 91 GLU CA . 16586 1 270 . 1 1 91 91 GLU CB C 13 28.35 0.07 . 1 . . . . 91 GLU CB . 16586 1 271 . 1 1 91 91 GLU N N 15 115.41 0.05 . 1 . . . . 91 GLU N . 16586 1 272 . 1 1 92 92 ASP H H 1 8.657 0.005 . 1 . . . . 92 ASP H . 16586 1 273 . 1 1 92 92 ASP CA C 13 55.08 0.07 . 1 . . . . 92 ASP CA . 16586 1 274 . 1 1 92 92 ASP CB C 13 41.99 0.07 . 1 . . . . 92 ASP CB . 16586 1 275 . 1 1 92 92 ASP N N 15 118.35 0.05 . 1 . . . . 92 ASP N . 16586 1 276 . 1 1 93 93 THR H H 1 7.86 0.005 . 1 . . . . 93 THR H . 16586 1 277 . 1 1 93 93 THR CA C 13 65.02 0.07 . 1 . . . . 93 THR CA . 16586 1 278 . 1 1 93 93 THR CB C 13 69.89 0.07 . 1 . . . . 93 THR CB . 16586 1 279 . 1 1 93 93 THR N N 15 120.58 0.05 . 1 . . . . 93 THR N . 16586 1 280 . 1 1 94 94 ALA H H 1 9.111 0.005 . 1 . . . . 94 ALA H . 16586 1 281 . 1 1 94 94 ALA CA C 13 52.58 0.07 . 1 . . . . 94 ALA CA . 16586 1 282 . 1 1 94 94 ALA CB C 13 21.39 0.07 . 1 . . . . 94 ALA CB . 16586 1 283 . 1 1 94 94 ALA N N 15 128.29 0.05 . 1 . . . . 94 ALA N . 16586 1 284 . 1 1 95 95 VAL H H 1 7.599 0.005 . 1 . . . . 95 VAL H . 16586 1 285 . 1 1 95 95 VAL CA C 13 63.02 0.07 . 1 . . . . 95 VAL CA . 16586 1 286 . 1 1 95 95 VAL CB C 13 31.75 0.07 . 1 . . . . 95 VAL CB . 16586 1 287 . 1 1 95 95 VAL N N 15 118.29 0.05 . 1 . . . . 95 VAL N . 16586 1 288 . 1 1 96 96 TYR H H 1 9.238 0.005 . 1 . . . . 96 TYR H . 16586 1 289 . 1 1 96 96 TYR CA C 13 57.96 0.07 . 1 . . . . 96 TYR CA . 16586 1 290 . 1 1 96 96 TYR CB C 13 40.23 0.07 . 1 . . . . 96 TYR CB . 16586 1 291 . 1 1 96 96 TYR N N 15 128.29 0.05 . 1 . . . . 96 TYR N . 16586 1 292 . 1 1 97 97 TYR H H 1 9.574 0.005 . 1 . . . . 97 TYR H . 16586 1 293 . 1 1 97 97 TYR CA C 13 56.64 0.07 . 1 . . . . 97 TYR CA . 16586 1 294 . 1 1 97 97 TYR CB C 13 42.92 0.07 . 1 . . . . 97 TYR CB . 16586 1 295 . 1 1 97 97 TYR N N 15 119.96 0.05 . 1 . . . . 97 TYR N . 16586 1 296 . 1 1 98 98 CYS H H 1 8.447 0.005 . 1 . . . . 98 CYS H . 16586 1 297 . 1 1 98 98 CYS CA C 13 58.1 0.07 . 1 . . . . 98 CYS CA . 16586 1 298 . 1 1 98 98 CYS N N 15 121.85 0.05 . 1 . . . . 98 CYS N . 16586 1 299 . 1 1 102 102 VAL H H 1 8.065 0.005 . 1 . . . . 102 VAL H . 16586 1 300 . 1 1 102 102 VAL CA C 13 62.08 0.07 . 1 . . . . 102 VAL CA . 16586 1 301 . 1 1 102 102 VAL CB C 13 32.62 0.07 . 1 . . . . 102 VAL CB . 16586 1 302 . 1 1 102 102 VAL N N 15 121.76 0.05 . 1 . . . . 102 VAL N . 16586 1 303 . 1 1 103 103 ARG H H 1 8.297 0.005 . 1 . . . . 103 ARG H . 16586 1 304 . 1 1 103 103 ARG CA C 13 56.5 0.07 . 1 . . . . 103 ARG CA . 16586 1 305 . 1 1 103 103 ARG N N 15 123.44 0.05 . 1 . . . . 103 ARG N . 16586 1 306 . 1 1 104 104 THR CA C 13 61.87 0.07 . 1 . . . . 104 THR CA . 16586 1 307 . 1 1 104 104 THR CB C 13 70.07 0.07 . 1 . . . . 104 THR CB . 16586 1 308 . 1 1 108 108 PRO CA C 13 64.16 0.07 . 1 . . . . 108 PRO CA . 16586 1 309 . 1 1 109 109 SER H H 1 8.26 0.005 . 1 . . . . 109 SER H . 16586 1 310 . 1 1 109 109 SER CA C 13 59.52 0.07 . 1 . . . . 109 SER CA . 16586 1 311 . 1 1 109 109 SER CB C 13 63.76 0.07 . 1 . . . . 109 SER CB . 16586 1 312 . 1 1 109 109 SER N N 15 113.77 0.05 . 1 . . . . 109 SER N . 16586 1 313 . 1 1 116 116 GLY H H 1 8.794 0.005 . 1 . . . . 116 GLY H . 16586 1 314 . 1 1 116 116 GLY CA C 13 44.73 0.07 . 1 . . . . 116 GLY CA . 16586 1 315 . 1 1 116 116 GLY N N 15 110.05 0.05 . 1 . . . . 116 GLY N . 16586 1 316 . 1 1 117 117 GLN H H 1 8.925 0.005 . 1 . . . . 117 GLN H . 16586 1 317 . 1 1 117 117 GLN CA C 13 56.99 0.07 . 1 . . . . 117 GLN CA . 16586 1 318 . 1 1 117 117 GLN CB C 13 30.44 0.07 . 1 . . . . 117 GLN CB . 16586 1 319 . 1 1 117 117 GLN N N 15 117.79 0.05 . 1 . . . . 117 GLN N . 16586 1 320 . 1 1 118 118 GLY H H 1 9.215 0.005 . 1 . . . . 118 GLY H . 16586 1 321 . 1 1 118 118 GLY CA C 13 44.32 0.07 . 1 . . . . 118 GLY CA . 16586 1 322 . 1 1 118 118 GLY N N 15 111.35 0.05 . 1 . . . . 118 GLY N . 16586 1 323 . 1 1 119 119 THR H H 1 8.787 0.005 . 1 . . . . 119 THR H . 16586 1 324 . 1 1 119 119 THR CA C 13 60.11 0.07 . 1 . . . . 119 THR CA . 16586 1 325 . 1 1 119 119 THR CB C 13 70.81 0.07 . 1 . . . . 119 THR CB . 16586 1 326 . 1 1 119 119 THR N N 15 117.55 0.05 . 1 . . . . 119 THR N . 16586 1 327 . 1 1 120 120 GLN H H 1 8.623 0.005 . 1 . . . . 120 GLN H . 16586 1 328 . 1 1 120 120 GLN CA C 13 56.92 0.07 . 1 . . . . 120 GLN CA . 16586 1 329 . 1 1 120 120 GLN CB C 13 29.33 0.07 . 1 . . . . 120 GLN CB . 16586 1 330 . 1 1 120 120 GLN N N 15 130.74 0.05 . 1 . . . . 120 GLN N . 16586 1 331 . 1 1 121 121 VAL H H 1 8.794 0.005 . 1 . . . . 121 VAL H . 16586 1 332 . 1 1 121 121 VAL CA C 13 62.14 0.07 . 1 . . . . 121 VAL CA . 16586 1 333 . 1 1 121 121 VAL CB C 13 33.96 0.07 . 1 . . . . 121 VAL CB . 16586 1 334 . 1 1 121 121 VAL N N 15 128.5 0.05 . 1 . . . . 121 VAL N . 16586 1 335 . 1 1 122 122 THR H H 1 8.506 0.005 . 1 . . . . 122 THR H . 16586 1 336 . 1 1 122 122 THR CA C 13 62 0.07 . 1 . . . . 122 THR CA . 16586 1 337 . 1 1 122 122 THR CB C 13 70.4 0.07 . 1 . . . . 122 THR CB . 16586 1 338 . 1 1 122 122 THR N N 15 125.12 0.05 . 1 . . . . 122 THR N . 16586 1 339 . 1 1 123 123 VAL H H 1 8.382 0.005 . 1 . . . . 123 VAL H . 16586 1 340 . 1 1 123 123 VAL CA C 13 59.96 0.07 . 1 . . . . 123 VAL CA . 16586 1 341 . 1 1 123 123 VAL CB C 13 31.77 0.07 . 1 . . . . 123 VAL CB . 16586 1 342 . 1 1 123 123 VAL N N 15 127.89 0.05 . 1 . . . . 123 VAL N . 16586 1 343 . 1 1 124 124 SER H H 1 8.579 0.005 . 1 . . . . 124 SER H . 16586 1 344 . 1 1 124 124 SER CA C 13 56.56 0.07 . 1 . . . . 124 SER CA . 16586 1 345 . 1 1 124 124 SER CB C 13 65.08 0.07 . 1 . . . . 124 SER CB . 16586 1 346 . 1 1 124 124 SER N N 15 121.15 0.05 . 1 . . . . 124 SER N . 16586 1 347 . 1 1 125 125 THR H H 1 8.412 0.005 . 1 . . . . 125 THR H . 16586 1 348 . 1 1 125 125 THR CA C 13 62.14 0.07 . 1 . . . . 125 THR CA . 16586 1 349 . 1 1 125 125 THR CB C 13 69.57 0.07 . 1 . . . . 125 THR CB . 16586 1 350 . 1 1 125 125 THR N N 15 115.86 0.05 . 1 . . . . 125 THR N . 16586 1 351 . 1 1 126 126 ALA H H 1 8.39 0.005 . 1 . . . . 126 ALA H . 16586 1 352 . 1 1 126 126 ALA CA C 13 52.98 0.07 . 1 . . . . 126 ALA CA . 16586 1 353 . 1 1 126 126 ALA CB C 13 18.99 0.07 . 1 . . . . 126 ALA CB . 16586 1 354 . 1 1 126 126 ALA N N 15 125.63 0.05 . 1 . . . . 126 ALA N . 16586 1 355 . 1 1 127 127 ALA H H 1 8.122 0.005 . 1 . . . . 127 ALA H . 16586 1 356 . 1 1 127 127 ALA CA C 13 52.96 0.07 . 1 . . . . 127 ALA CA . 16586 1 357 . 1 1 127 127 ALA CB C 13 18.89 0.07 . 1 . . . . 127 ALA CB . 16586 1 358 . 1 1 127 127 ALA N N 15 122.47 0.05 . 1 . . . . 127 ALA N . 16586 1 359 . 1 1 128 128 ALA H H 1 8.002 0.005 . 1 . . . . 128 ALA H . 16586 1 360 . 1 1 128 128 ALA CA C 13 52.72 0.07 . 1 . . . . 128 ALA CA . 16586 1 361 . 1 1 128 128 ALA CB C 13 18.9 0.07 . 1 . . . . 128 ALA CB . 16586 1 362 . 1 1 128 128 ALA N N 15 121.9 0.05 . 1 . . . . 128 ALA N . 16586 1 363 . 1 1 129 129 LEU H H 1 7.897 0.005 . 1 . . . . 129 LEU H . 16586 1 364 . 1 1 129 129 LEU CA C 13 55.35 0.07 . 1 . . . . 129 LEU CA . 16586 1 365 . 1 1 129 129 LEU CB C 13 42.14 0.07 . 1 . . . . 129 LEU CB . 16586 1 366 . 1 1 129 129 LEU N N 15 120.19 0.05 . 1 . . . . 129 LEU N . 16586 1 367 . 1 1 130 130 GLU H H 1 8.018 0.005 . 1 . . . . 130 GLU H . 16586 1 368 . 1 1 130 130 GLU CA C 13 56.62 0.07 . 1 . . . . 130 GLU CA . 16586 1 369 . 1 1 130 130 GLU CB C 13 30.11 0.07 . 1 . . . . 130 GLU CB . 16586 1 370 . 1 1 130 130 GLU N N 15 120.47 0.05 . 1 . . . . 130 GLU N . 16586 1 stop_ save_