data_50414 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50414 _Entry.Title ; A10 nanobody protein backbone assignation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-29 _Entry.Accession_date 2020-07-29 _Entry.Last_release_date 2020-07-29 _Entry.Original_release_date 2020-07-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Matic Kovacic . . . . 50414 2 Gregor Ilc . . . . 50414 3 Ario 'de Marco' . . . . 50414 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50414 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 50414 '15N chemical shifts' 100 50414 '1H chemical shifts' 100 50414 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 . . 2020-08-11 . original BMRB . 50414 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50414 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 25223348 _Citation.DOI 10.1186/s12934-014-0140-1 _Citation.Full_citation . _Citation.Title ; Bacterial cytoplasm as an effective cell compartment for producing functional VHH-based affinity reagents and Camelidae IgG-like recombinant antibodies. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Microb. Cell Fact.' _Citation.Journal_name_full 'Microbial cell factories' _Citation.Journal_volume 13 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1475-2859 _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 140 _Citation.Page_last 140 _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 Selma Djender S. . . . 50414 1 2 Aurelie Schneider A. . . . 50414 1 3 Anne Beugnet A. . . . 50414 1 4 Ronan Crepin R. . . . 50414 1 5 'Klervi Even' Desrumeaux K. E. . . 50414 1 6 Chiara Romani C. . . . 50414 1 7 Sandrine Moutel S. . . . 50414 1 8 Franck Perez F. . . . 50414 1 9 Ario 'de Marco' A. . . . 50414 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50414 _Assembly.ID 1 _Assembly.Name 'anti-HER2 nanobody' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14924.46 _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 nanobody 1 $entity_1 . . yes native no no . . . 50414 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_asym_ID_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_asym_ID_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 99 99 SG . . . 24 C S . . . 99 C S 50414 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50414 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAEVQLQASGGGFVQPGGSL RLSCAASGATSNISNMGWFR QAPGKEREFVSAISRAESRP LYYADSVKGRFTISRDNSKN TVYLQMNSLRAEDTATYYCA YMPLVRHKAYWGQGTQVTVS SAAAHHHHHHGAAEPEA ; _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 137 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . MET . 50414 1 2 . ALA . 50414 1 3 . GLU . 50414 1 4 . VAL . 50414 1 5 . GLN . 50414 1 6 . LEU . 50414 1 7 . GLN . 50414 1 8 . ALA . 50414 1 9 . SER . 50414 1 10 . GLY . 50414 1 11 . GLY . 50414 1 12 . GLY . 50414 1 13 . PHE . 50414 1 14 . VAL . 50414 1 15 . GLN . 50414 1 16 . PRO . 50414 1 17 . GLY . 50414 1 18 . GLY . 50414 1 19 . SER . 50414 1 20 . LEU . 50414 1 21 . ARG . 50414 1 22 . LEU . 50414 1 23 . SER . 50414 1 24 . CYS . 50414 1 25 . ALA . 50414 1 26 . ALA . 50414 1 27 . SER . 50414 1 28 . GLY . 50414 1 29 . ALA . 50414 1 30 . THR . 50414 1 31 . SER . 50414 1 32 . ASN . 50414 1 33 . ILE . 50414 1 34 . SER . 50414 1 35 . ASN . 50414 1 36 . MET . 50414 1 37 . GLY . 50414 1 38 . TRP . 50414 1 39 . PHE . 50414 1 40 . ARG . 50414 1 41 . GLN . 50414 1 42 . ALA . 50414 1 43 . PRO . 50414 1 44 . GLY . 50414 1 45 . LYS . 50414 1 46 . GLU . 50414 1 47 . ARG . 50414 1 48 . GLU . 50414 1 49 . PHE . 50414 1 50 . VAL . 50414 1 51 . SER . 50414 1 52 . ALA . 50414 1 53 . ILE . 50414 1 54 . SER . 50414 1 55 . ARG . 50414 1 56 . ALA . 50414 1 57 . GLU . 50414 1 58 . SER . 50414 1 59 . ARG . 50414 1 60 . PRO . 50414 1 61 . LEU . 50414 1 62 . TYR . 50414 1 63 . TYR . 50414 1 64 . ALA . 50414 1 65 . ASP . 50414 1 66 . SER . 50414 1 67 . VAL . 50414 1 68 . LYS . 50414 1 69 . GLY . 50414 1 70 . ARG . 50414 1 71 . PHE . 50414 1 72 . THR . 50414 1 73 . ILE . 50414 1 74 . SER . 50414 1 75 . ARG . 50414 1 76 . ASP . 50414 1 77 . ASN . 50414 1 78 . SER . 50414 1 79 . LYS . 50414 1 80 . ASN . 50414 1 81 . THR . 50414 1 82 . VAL . 50414 1 83 . TYR . 50414 1 84 . LEU . 50414 1 85 . GLN . 50414 1 86 . MET . 50414 1 87 . ASN . 50414 1 88 . SER . 50414 1 89 . LEU . 50414 1 90 . ARG . 50414 1 91 . ALA . 50414 1 92 . GLU . 50414 1 93 . ASP . 50414 1 94 . THR . 50414 1 95 . ALA . 50414 1 96 . THR . 50414 1 97 . TYR . 50414 1 98 . TYR . 50414 1 99 . CYS . 50414 1 100 . ALA . 50414 1 101 . TYR . 50414 1 102 . MET . 50414 1 103 . PRO . 50414 1 104 . LEU . 50414 1 105 . VAL . 50414 1 106 . ARG . 50414 1 107 . HIS . 50414 1 108 . LYS . 50414 1 109 . ALA . 50414 1 110 . TYR . 50414 1 111 . TRP . 50414 1 112 . GLY . 50414 1 113 . GLN . 50414 1 114 . GLY . 50414 1 115 . THR . 50414 1 116 . GLN . 50414 1 117 . VAL . 50414 1 118 . THR . 50414 1 119 . VAL . 50414 1 120 . SER . 50414 1 121 . SER . 50414 1 122 . ALA . 50414 1 123 . ALA . 50414 1 124 . ALA . 50414 1 125 . HIS . 50414 1 126 . HIS . 50414 1 127 . HIS . 50414 1 128 . HIS . 50414 1 129 . HIS . 50414 1 130 . HIS . 50414 1 131 . GLY . 50414 1 132 . ALA . 50414 1 133 . ALA . 50414 1 134 . GLU . 50414 1 135 . PRO . 50414 1 136 . GLU . 50414 1 137 . ALA . 50414 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 50414 1 . ALA 2 2 50414 1 . GLU 3 3 50414 1 . VAL 4 4 50414 1 . GLN 5 5 50414 1 . LEU 6 6 50414 1 . GLN 7 7 50414 1 . ALA 8 8 50414 1 . SER 9 9 50414 1 . GLY 10 10 50414 1 . GLY 11 11 50414 1 . GLY 12 12 50414 1 . PHE 13 13 50414 1 . VAL 14 14 50414 1 . GLN 15 15 50414 1 . PRO 16 16 50414 1 . GLY 17 17 50414 1 . GLY 18 18 50414 1 . SER 19 19 50414 1 . LEU 20 20 50414 1 . ARG 21 21 50414 1 . LEU 22 22 50414 1 . SER 23 23 50414 1 . CYS 24 24 50414 1 . ALA 25 25 50414 1 . ALA 26 26 50414 1 . SER 27 27 50414 1 . GLY 28 28 50414 1 . ALA 29 29 50414 1 . THR 30 30 50414 1 . SER 31 31 50414 1 . ASN 32 32 50414 1 . ILE 33 33 50414 1 . SER 34 34 50414 1 . ASN 35 35 50414 1 . MET 36 36 50414 1 . GLY 37 37 50414 1 . TRP 38 38 50414 1 . PHE 39 39 50414 1 . ARG 40 40 50414 1 . GLN 41 41 50414 1 . ALA 42 42 50414 1 . PRO 43 43 50414 1 . GLY 44 44 50414 1 . LYS 45 45 50414 1 . GLU 46 46 50414 1 . ARG 47 47 50414 1 . GLU 48 48 50414 1 . PHE 49 49 50414 1 . VAL 50 50 50414 1 . SER 51 51 50414 1 . ALA 52 52 50414 1 . ILE 53 53 50414 1 . SER 54 54 50414 1 . ARG 55 55 50414 1 . ALA 56 56 50414 1 . GLU 57 57 50414 1 . SER 58 58 50414 1 . ARG 59 59 50414 1 . PRO 60 60 50414 1 . LEU 61 61 50414 1 . TYR 62 62 50414 1 . TYR 63 63 50414 1 . ALA 64 64 50414 1 . ASP 65 65 50414 1 . SER 66 66 50414 1 . VAL 67 67 50414 1 . LYS 68 68 50414 1 . GLY 69 69 50414 1 . ARG 70 70 50414 1 . PHE 71 71 50414 1 . THR 72 72 50414 1 . ILE 73 73 50414 1 . SER 74 74 50414 1 . ARG 75 75 50414 1 . ASP 76 76 50414 1 . ASN 77 77 50414 1 . SER 78 78 50414 1 . LYS 79 79 50414 1 . ASN 80 80 50414 1 . THR 81 81 50414 1 . VAL 82 82 50414 1 . TYR 83 83 50414 1 . LEU 84 84 50414 1 . GLN 85 85 50414 1 . MET 86 86 50414 1 . ASN 87 87 50414 1 . SER 88 88 50414 1 . LEU 89 89 50414 1 . ARG 90 90 50414 1 . ALA 91 91 50414 1 . GLU 92 92 50414 1 . ASP 93 93 50414 1 . THR 94 94 50414 1 . ALA 95 95 50414 1 . THR 96 96 50414 1 . TYR 97 97 50414 1 . TYR 98 98 50414 1 . CYS 99 99 50414 1 . ALA 100 100 50414 1 . TYR 101 101 50414 1 . MET 102 102 50414 1 . PRO 103 103 50414 1 . LEU 104 104 50414 1 . VAL 105 105 50414 1 . ARG 106 106 50414 1 . HIS 107 107 50414 1 . LYS 108 108 50414 1 . ALA 109 109 50414 1 . TYR 110 110 50414 1 . TRP 111 111 50414 1 . GLY 112 112 50414 1 . GLN 113 113 50414 1 . GLY 114 114 50414 1 . THR 115 115 50414 1 . GLN 116 116 50414 1 . VAL 117 117 50414 1 . THR 118 118 50414 1 . VAL 119 119 50414 1 . SER 120 120 50414 1 . SER 121 121 50414 1 . ALA 122 122 50414 1 . ALA 123 123 50414 1 . ALA 124 124 50414 1 . HIS 125 125 50414 1 . HIS 126 126 50414 1 . HIS 127 127 50414 1 . HIS 128 128 50414 1 . HIS 129 129 50414 1 . HIS 130 130 50414 1 . GLY 131 131 50414 1 . ALA 132 132 50414 1 . ALA 133 133 50414 1 . GLU 134 134 50414 1 . PRO 135 135 50414 1 . GLU 136 136 50414 1 . ALA 137 137 50414 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50414 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9844 organism . 'Lama glama' llama . . Eukaryota Metazoa Lama glama . . . . . . . . . . . . . 50414 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50414 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pETM14 . . . 50414 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50414 _Sample.ID 1 _Sample.Name A10_protein _Sample.Type solution _Sample.Sub_type . _Sample.Details '[U-99% 13C; U-99% 15N] A10 nanobody, standard phosphate-buffered saline (PBS), 90% H2O/10% D2O' _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 'A10 nanobody' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.25 . . mM . . . . 50414 1 2 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 50414 1 3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 50414 1 4 'disodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50414 1 5 'monosodium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 50414 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 50414 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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' 150 . mM 50414 1 pH 7.3 . pH 50414 1 pressure 1 . atm 50414 1 temperature 298 . K 50414 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50414 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details 'Keller and Wuthrich' loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50414 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50414 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details 'Woonghee Lee' loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50414 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50414 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details Varian loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50414 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50414 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50414 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50414 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian Uniform NMR System 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Agilent Technologies' _NMR_spectrometer.Model 'VNMRS 800 MHz' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 18.8T save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50414 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50414 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50414 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50414 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50414 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50414 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50414 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference_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 TMS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 50414 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50414 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 50414 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50414 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name nanobody_assigned_backbone_chemical_shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50414 1 2 '3D HN(CO)CA' . . . 50414 1 3 '3D HNCA' . . . 50414 1 4 '3D HNCACB' . . . 50414 1 5 '3D CBCA(CO)NH' . . . 50414 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50414 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLU H H 1 7.932 0.020 . 1 . . . . . 3 GLU H . 50414 1 2 . 1 . 1 3 3 GLU CA C 13 56.138 0.3 . 1 . . . . . 3 GLU CA . 50414 1 3 . 1 . 1 3 3 GLU CB C 13 30.842 0.3 . 1 . . . . . 3 GLU CB . 50414 1 4 . 1 . 1 3 3 GLU N N 15 117.453 0.3 . 1 . . . . . 3 GLU N . 50414 1 5 . 1 . 1 4 4 VAL H H 1 8.337 0.020 . 1 . . . . . 4 VAL H . 50414 1 6 . 1 . 1 4 4 VAL CA C 13 62.221 0.3 . 1 . . . . . 4 VAL CA . 50414 1 7 . 1 . 1 4 4 VAL CB C 13 32.965 0.3 . 1 . . . . . 4 VAL CB . 50414 1 8 . 1 . 1 4 4 VAL N N 15 122.084 0.3 . 1 . . . . . 4 VAL N . 50414 1 9 . 1 . 1 5 5 GLN H H 1 8.465 0.020 . 1 . . . . . 5 GLN H . 50414 1 10 . 1 . 1 5 5 GLN CA C 13 55.321 0.3 . 1 . . . . . 5 GLN CA . 50414 1 11 . 1 . 1 5 5 GLN CB C 13 30.547 0.3 . 1 . . . . . 5 GLN CB . 50414 1 12 . 1 . 1 5 5 GLN N N 15 124.206 0.3 . 1 . . . . . 5 GLN N . 50414 1 13 . 1 . 1 6 6 LEU H H 1 8.392 0.020 . 1 . . . . . 6 LEU H . 50414 1 14 . 1 . 1 6 6 LEU CA C 13 54.311 0.3 . 1 . . . . . 6 LEU CA . 50414 1 15 . 1 . 1 6 6 LEU CB C 13 43.638 0.3 . 1 . . . . . 6 LEU CB . 50414 1 16 . 1 . 1 6 6 LEU N N 15 123.464 0.3 . 1 . . . . . 6 LEU N . 50414 1 17 . 1 . 1 7 7 GLN H H 1 8.387 0.020 . 1 . . . . . 7 GLN H . 50414 1 18 . 1 . 1 7 7 GLN CA C 13 54.456 0.3 . 1 . . . . . 7 GLN CA . 50414 1 19 . 1 . 1 7 7 GLN CB C 13 31.349 0.3 . 1 . . . . . 7 GLN CB . 50414 1 20 . 1 . 1 7 7 GLN N N 15 119.965 0.3 . 1 . . . . . 7 GLN N . 50414 1 21 . 1 . 1 8 8 ALA H H 1 8.607 0.020 . 1 . . . . . 8 ALA H . 50414 1 22 . 1 . 1 8 8 ALA CA C 13 50.675 0.3 . 1 . . . . . 8 ALA CA . 50414 1 23 . 1 . 1 8 8 ALA CB C 13 21.609 0.3 . 1 . . . . . 8 ALA CB . 50414 1 24 . 1 . 1 8 8 ALA N N 15 130.494 0.3 . 1 . . . . . 8 ALA N . 50414 1 25 . 1 . 1 9 9 SER H H 1 9.399 0.020 . 1 . . . . . 9 SER H . 50414 1 26 . 1 . 1 9 9 SER CA C 13 57.575 0.3 . 1 . . . . . 9 SER CA . 50414 1 27 . 1 . 1 9 9 SER CB C 13 65.852 0.3 . 1 . . . . . 9 SER CB . 50414 1 28 . 1 . 1 9 9 SER N N 15 114.511 0.3 . 1 . . . . . 9 SER N . 50414 1 29 . 1 . 1 10 10 GLY H H 1 8.773 0.020 . 1 . . . . . 10 GLY H . 50414 1 30 . 1 . 1 10 10 GLY CA C 13 45.007 0.3 . 1 . . . . . 10 GLY CA . 50414 1 31 . 1 . 1 10 10 GLY N N 15 107.604 0.3 . 1 . . . . . 10 GLY N . 50414 1 32 . 1 . 1 11 11 GLY H H 1 8.033 0.020 . 1 . . . . . 11 GLY H . 50414 1 33 . 1 . 1 11 11 GLY CA C 13 45.222 0.3 . 1 . . . . . 11 GLY CA . 50414 1 34 . 1 . 1 11 11 GLY N N 15 106.818 0.3 . 1 . . . . . 11 GLY N . 50414 1 35 . 1 . 1 12 12 GLY H H 1 7.165 0.020 . 1 . . . . . 12 GLY H . 50414 1 36 . 1 . 1 12 12 GLY CA C 13 45.086 0.3 . 1 . . . . . 12 GLY CA . 50414 1 37 . 1 . 1 12 12 GLY N N 15 105.915 0.3 . 1 . . . . . 12 GLY N . 50414 1 38 . 1 . 1 13 13 PHE H H 1 8.532 0.020 . 1 . . . . . 13 PHE H . 50414 1 39 . 1 . 1 13 13 PHE CA C 13 56.619 0.3 . 1 . . . . . 13 PHE CA . 50414 1 40 . 1 . 1 13 13 PHE CB C 13 40.395 0.3 . 1 . . . . . 13 PHE CB . 50414 1 41 . 1 . 1 13 13 PHE N N 15 121.609 0.3 . 1 . . . . . 13 PHE N . 50414 1 42 . 1 . 1 14 14 VAL H H 1 8.752 0.020 . 1 . . . . . 14 VAL H . 50414 1 43 . 1 . 1 14 14 VAL CA C 13 59.513 0.3 . 1 . . . . . 14 VAL CA . 50414 1 44 . 1 . 1 14 14 VAL CB C 13 35.737 0.3 . 1 . . . . . 14 VAL CB . 50414 1 45 . 1 . 1 14 14 VAL N N 15 122.207 0.3 . 1 . . . . . 14 VAL N . 50414 1 46 . 1 . 1 15 15 GLN H H 1 8.198 0.020 . 1 . . . . . 15 GLN H . 50414 1 47 . 1 . 1 15 15 GLN CA C 13 53.855 0.3 . 1 . . . . . 15 GLN CA . 50414 1 48 . 1 . 1 15 15 GLN CB C 13 28.071 0.3 . 1 . . . . . 15 GLN CB . 50414 1 49 . 1 . 1 15 15 GLN N N 15 122.122 0.3 . 1 . . . . . 15 GLN N . 50414 1 50 . 1 . 1 17 17 GLY H H 1 9.768 0.020 . 1 . . . . . 17 GLY H . 50414 1 51 . 1 . 1 17 17 GLY CA C 13 44.959 0.3 . 1 . . . . . 17 GLY CA . 50414 1 52 . 1 . 1 17 17 GLY N N 15 114.183 0.3 . 1 . . . . . 17 GLY N . 50414 1 53 . 1 . 1 18 18 GLY H H 1 8.345 0.020 . 1 . . . . . 18 GLY H . 50414 1 54 . 1 . 1 18 18 GLY CA C 13 44.575 0.3 . 1 . . . . . 18 GLY CA . 50414 1 55 . 1 . 1 18 18 GLY N N 15 108.983 0.3 . 1 . . . . . 18 GLY N . 50414 1 56 . 1 . 1 19 19 SER H H 1 7.879 0.020 . 1 . . . . . 19 SER H . 50414 1 57 . 1 . 1 19 19 SER CA C 13 56.475 0.3 . 1 . . . . . 19 SER CA . 50414 1 58 . 1 . 1 19 19 SER CB C 13 67.108 0.3 . 1 . . . . . 19 SER CB . 50414 1 59 . 1 . 1 19 19 SER N N 15 109.698 0.3 . 1 . . . . . 19 SER N . 50414 1 60 . 1 . 1 20 20 LEU H H 1 8.512 0.020 . 1 . . . . . 20 LEU H . 50414 1 61 . 1 . 1 20 20 LEU CA C 13 54.456 0.3 . 1 . . . . . 20 LEU CA . 50414 1 62 . 1 . 1 20 20 LEU CB C 13 48.082 0.3 . 1 . . . . . 20 LEU CB . 50414 1 63 . 1 . 1 20 20 LEU N N 15 121.689 0.3 . 1 . . . . . 20 LEU N . 50414 1 64 . 1 . 1 21 21 ARG H H 1 8.185 0.020 . 1 . . . . . 21 ARG H . 50414 1 65 . 1 . 1 21 21 ARG CA C 13 54.540 0.3 . 1 . . . . . 21 ARG CA . 50414 1 66 . 1 . 1 21 21 ARG CB C 13 32.388 0.3 . 1 . . . . . 21 ARG CB . 50414 1 67 . 1 . 1 21 21 ARG N N 15 122.653 0.3 . 1 . . . . . 21 ARG N . 50414 1 68 . 1 . 1 22 22 LEU H H 1 8.669 0.020 . 1 . . . . . 22 LEU H . 50414 1 69 . 1 . 1 22 22 LEU CA C 13 53.061 0.3 . 1 . . . . . 22 LEU CA . 50414 1 70 . 1 . 1 22 22 LEU CB C 13 43.521 0.3 . 1 . . . . . 22 LEU CB . 50414 1 71 . 1 . 1 22 22 LEU N N 15 126.915 0.3 . 1 . . . . . 22 LEU N . 50414 1 72 . 1 . 1 23 23 SER H H 1 8.870 0.020 . 1 . . . . . 23 SER H . 50414 1 73 . 1 . 1 23 23 SER CA C 13 57.268 0.3 . 1 . . . . . 23 SER CA . 50414 1 74 . 1 . 1 23 23 SER CB C 13 66.754 0.3 . 1 . . . . . 23 SER CB . 50414 1 75 . 1 . 1 23 23 SER N N 15 113.841 0.3 . 1 . . . . . 23 SER N . 50414 1 76 . 1 . 1 24 24 CYS H H 1 8.972 0.020 . 1 . . . . . 24 CYS H . 50414 1 77 . 1 . 1 24 24 CYS CA C 13 54.849 0.3 . 1 . . . . . 24 CYS CA . 50414 1 78 . 1 . 1 24 24 CYS CB C 13 44.537 0.3 . 1 . . . . . 24 CYS CB . 50414 1 79 . 1 . 1 24 24 CYS N N 15 122.440 0.3 . 1 . . . . . 24 CYS N . 50414 1 80 . 1 . 1 25 25 ALA H H 1 8.484 0.020 . 1 . . . . . 25 ALA H . 50414 1 81 . 1 . 1 25 25 ALA CA C 13 51.335 0.3 . 1 . . . . . 25 ALA CA . 50414 1 82 . 1 . 1 25 25 ALA CB C 13 21.782 0.3 . 1 . . . . . 25 ALA CB . 50414 1 83 . 1 . 1 25 25 ALA N N 15 129.751 0.3 . 1 . . . . . 25 ALA N . 50414 1 84 . 1 . 1 26 26 ALA H H 1 8.475 0.020 . 1 . . . . . 26 ALA H . 50414 1 85 . 1 . 1 26 26 ALA CA C 13 51.138 0.3 . 1 . . . . . 26 ALA CA . 50414 1 86 . 1 . 1 26 26 ALA CB C 13 20.581 0.3 . 1 . . . . . 26 ALA CB . 50414 1 87 . 1 . 1 26 26 ALA N N 15 124.889 0.3 . 1 . . . . . 26 ALA N . 50414 1 88 . 1 . 1 27 27 SER H H 1 8.413 0.020 . 1 . . . . . 27 SER H . 50414 1 89 . 1 . 1 27 27 SER CA C 13 58.494 0.3 . 1 . . . . . 27 SER CA . 50414 1 90 . 1 . 1 27 27 SER CB C 13 63.924 0.3 . 1 . . . . . 27 SER CB . 50414 1 91 . 1 . 1 27 27 SER N N 15 116.008 0.3 . 1 . . . . . 27 SER N . 50414 1 92 . 1 . 1 28 28 GLY H H 1 8.252 0.020 . 1 . . . . . 28 GLY H . 50414 1 93 . 1 . 1 28 28 GLY CA C 13 44.935 0.3 . 1 . . . . . 28 GLY CA . 50414 1 94 . 1 . 1 28 28 GLY N N 15 110.473 0.3 . 1 . . . . . 28 GLY N . 50414 1 95 . 1 . 1 29 29 ALA H H 1 8.144 0.020 . 1 . . . . . 29 ALA H . 50414 1 96 . 1 . 1 29 29 ALA CA C 13 52.244 0.3 . 1 . . . . . 29 ALA CA . 50414 1 97 . 1 . 1 29 29 ALA CB C 13 19.520 0.3 . 1 . . . . . 29 ALA CB . 50414 1 98 . 1 . 1 29 29 ALA N N 15 123.753 0.3 . 1 . . . . . 29 ALA N . 50414 1 99 . 1 . 1 30 30 THR H H 1 8.136 0.020 . 1 . . . . . 30 THR H . 50414 1 100 . 1 . 1 30 30 THR CA C 13 61.603 0.3 . 1 . . . . . 30 THR CA . 50414 1 101 . 1 . 1 30 30 THR CB C 13 69.539 0.3 . 1 . . . . . 30 THR CB . 50414 1 102 . 1 . 1 30 30 THR N N 15 112.793 0.3 . 1 . . . . . 30 THR N . 50414 1 103 . 1 . 1 33 33 ILE H H 1 8.050 0.020 . 1 . . . . . 33 ILE H . 50414 1 104 . 1 . 1 33 33 ILE CA C 13 61.355 0.3 . 1 . . . . . 33 ILE CA . 50414 1 105 . 1 . 1 33 33 ILE CB C 13 38.488 0.3 . 1 . . . . . 33 ILE CB . 50414 1 106 . 1 . 1 33 33 ILE N N 15 119.444 0.3 . 1 . . . . . 33 ILE N . 50414 1 107 . 1 . 1 34 34 SER H H 1 8.072 0.020 . 1 . . . . . 34 SER H . 50414 1 108 . 1 . 1 34 34 SER CA C 13 59.144 0.3 . 1 . . . . . 34 SER CA . 50414 1 109 . 1 . 1 34 34 SER CB C 13 64.278 0.3 . 1 . . . . . 34 SER CB . 50414 1 110 . 1 . 1 34 34 SER N N 15 118.513 0.3 . 1 . . . . . 34 SER N . 50414 1 111 . 1 . 1 35 35 ASN H H 1 8.535 0.020 . 1 . . . . . 35 ASN H . 50414 1 112 . 1 . 1 35 35 ASN CA C 13 56.619 0.3 . 1 . . . . . 35 ASN CA . 50414 1 113 . 1 . 1 35 35 ASN CB C 13 40.336 0.3 . 1 . . . . . 35 ASN CB . 50414 1 114 . 1 . 1 35 35 ASN N N 15 121.983 0.3 . 1 . . . . . 35 ASN N . 50414 1 115 . 1 . 1 36 36 MET H H 1 8.177 0.020 . 1 . . . . . 36 MET H . 50414 1 116 . 1 . 1 36 36 MET CA C 13 54.528 0.3 . 1 . . . . . 36 MET CA . 50414 1 117 . 1 . 1 36 36 MET CB C 13 36.326 0.3 . 1 . . . . . 36 MET CB . 50414 1 118 . 1 . 1 36 36 MET N N 15 118.962 0.3 . 1 . . . . . 36 MET N . 50414 1 119 . 1 . 1 37 37 GLY H H 1 9.136 0.020 . 1 . . . . . 37 GLY H . 50414 1 120 . 1 . 1 37 37 GLY CA C 13 44.791 0.3 . 1 . . . . . 37 GLY CA . 50414 1 121 . 1 . 1 37 37 GLY N N 15 109.052 0.3 . 1 . . . . . 37 GLY N . 50414 1 122 . 1 . 1 38 38 TRP H H 1 9.111 0.020 . 1 . . . . . 38 TRP H . 50414 1 123 . 1 . 1 38 38 TRP CA C 13 55.826 0.3 . 1 . . . . . 38 TRP CA . 50414 1 124 . 1 . 1 38 38 TRP CB C 13 32.958 0.3 . 1 . . . . . 38 TRP CB . 50414 1 125 . 1 . 1 38 38 TRP N N 15 116.821 0.3 . 1 . . . . . 38 TRP N . 50414 1 126 . 1 . 1 39 39 PHE H H 1 9.769 0.020 . 1 . . . . . 39 PHE H . 50414 1 127 . 1 . 1 39 39 PHE CA C 13 55.754 0.3 . 1 . . . . . 39 PHE CA . 50414 1 128 . 1 . 1 39 39 PHE CB C 13 44.134 0.3 . 1 . . . . . 39 PHE CB . 50414 1 129 . 1 . 1 39 39 PHE N N 15 120.491 0.3 . 1 . . . . . 39 PHE N . 50414 1 130 . 1 . 1 40 40 ARG H H 1 9.479 0.020 . 1 . . . . . 40 ARG H . 50414 1 131 . 1 . 1 40 40 ARG CA C 13 53.229 0.3 . 1 . . . . . 40 ARG CA . 50414 1 132 . 1 . 1 40 40 ARG CB C 13 32.439 0.3 . 1 . . . . . 40 ARG CB . 50414 1 133 . 1 . 1 40 40 ARG N N 15 116.400 0.3 . 1 . . . . . 40 ARG N . 50414 1 134 . 1 . 1 41 41 GLN H H 1 9.196 0.020 . 1 . . . . . 41 GLN H . 50414 1 135 . 1 . 1 41 41 GLN CA C 13 54.912 0.3 . 1 . . . . . 41 GLN CA . 50414 1 136 . 1 . 1 41 41 GLN CB C 13 32.466 0.3 . 1 . . . . . 41 GLN CB . 50414 1 137 . 1 . 1 41 41 GLN N N 15 120.975 0.3 . 1 . . . . . 41 GLN N . 50414 1 138 . 1 . 1 45 45 LYS H H 1 7.816 0.020 . 1 . . . . . 45 LYS H . 50414 1 139 . 1 . 1 45 45 LYS CA C 13 54.215 0.3 . 1 . . . . . 45 LYS CA . 50414 1 140 . 1 . 1 45 45 LYS CB C 13 35.543 0.3 . 1 . . . . . 45 LYS CB . 50414 1 141 . 1 . 1 45 45 LYS N N 15 119.439 0.3 . 1 . . . . . 45 LYS N . 50414 1 142 . 1 . 1 46 46 GLU H H 1 8.357 0.020 . 1 . . . . . 46 GLU H . 50414 1 143 . 1 . 1 46 46 GLU CA C 13 55.754 0.3 . 1 . . . . . 46 GLU CA . 50414 1 144 . 1 . 1 46 46 GLU CB C 13 30.511 0.3 . 1 . . . . . 46 GLU CB . 50414 1 145 . 1 . 1 46 46 GLU N N 15 119.279 0.3 . 1 . . . . . 46 GLU N . 50414 1 146 . 1 . 1 47 47 ARG H H 1 8.773 0.020 . 1 . . . . . 47 ARG H . 50414 1 147 . 1 . 1 47 47 ARG CA C 13 57.316 0.3 . 1 . . . . . 47 ARG CA . 50414 1 148 . 1 . 1 47 47 ARG CB C 13 30.291 0.3 . 1 . . . . . 47 ARG CB . 50414 1 149 . 1 . 1 47 47 ARG N N 15 123.398 0.3 . 1 . . . . . 47 ARG N . 50414 1 150 . 1 . 1 48 48 GLU H H 1 9.488 0.020 . 1 . . . . . 48 GLU H . 50414 1 151 . 1 . 1 48 48 GLU CA C 13 54.383 0.3 . 1 . . . . . 48 GLU CA . 50414 1 152 . 1 . 1 48 48 GLU CB C 13 33.673 0.3 . 1 . . . . . 48 GLU CB . 50414 1 153 . 1 . 1 48 48 GLU N N 15 126.237 0.3 . 1 . . . . . 48 GLU N . 50414 1 154 . 1 . 1 49 49 PHE H H 1 9.121 0.020 . 1 . . . . . 49 PHE H . 50414 1 155 . 1 . 1 49 49 PHE CA C 13 56.114 0.3 . 1 . . . . . 49 PHE CA . 50414 1 156 . 1 . 1 49 49 PHE CB C 13 38.921 0.3 . 1 . . . . . 49 PHE CB . 50414 1 157 . 1 . 1 49 49 PHE N N 15 128.190 0.3 . 1 . . . . . 49 PHE N . 50414 1 158 . 1 . 1 51 51 SER H H 1 7.256 0.020 . 1 . . . . . 51 SER H . 50414 1 159 . 1 . 1 51 51 SER CA C 13 56.703 0.3 . 1 . . . . . 51 SER CA . 50414 1 160 . 1 . 1 51 51 SER CB C 13 64.519 0.3 . 1 . . . . . 51 SER CB . 50414 1 161 . 1 . 1 51 51 SER N N 15 108.986 0.3 . 1 . . . . . 51 SER N . 50414 1 162 . 1 . 1 55 55 ARG H H 1 8.481 0.020 . 1 . . . . . 55 ARG H . 50414 1 163 . 1 . 1 55 55 ARG CA C 13 56.571 0.3 . 1 . . . . . 55 ARG CA . 50414 1 164 . 1 . 1 55 55 ARG CB C 13 30.370 0.3 . 1 . . . . . 55 ARG CB . 50414 1 165 . 1 . 1 55 55 ARG N N 15 121.470 0.3 . 1 . . . . . 55 ARG N . 50414 1 166 . 1 . 1 56 56 ALA H H 1 7.936 0.020 . 1 . . . . . 56 ALA H . 50414 1 167 . 1 . 1 56 56 ALA CA C 13 53.728 0.3 . 1 . . . . . 56 ALA CA . 50414 1 168 . 1 . 1 56 56 ALA CB C 13 20.346 0.3 . 1 . . . . . 56 ALA CB . 50414 1 169 . 1 . 1 56 56 ALA N N 15 130.499 0.3 . 1 . . . . . 56 ALA N . 50414 1 170 . 1 . 1 63 63 TYR H H 1 7.467 0.020 . 1 . . . . . 63 TYR H . 50414 1 171 . 1 . 1 63 63 TYR CA C 13 57.477 0.3 . 1 . . . . . 63 TYR CA . 50414 1 172 . 1 . 1 63 63 TYR CB C 13 42.463 0.3 . 1 . . . . . 63 TYR CB . 50414 1 173 . 1 . 1 63 63 TYR N N 15 122.290 0.3 . 1 . . . . . 63 TYR N . 50414 1 174 . 1 . 1 64 64 ALA H H 1 7.902 0.020 . 1 . . . . . 64 ALA H . 50414 1 175 . 1 . 1 64 64 ALA CA C 13 51.979 0.3 . 1 . . . . . 64 ALA CA . 50414 1 176 . 1 . 1 64 64 ALA CB C 13 18.635 0.3 . 1 . . . . . 64 ALA CB . 50414 1 177 . 1 . 1 64 64 ALA N N 15 124.305 0.3 . 1 . . . . . 64 ALA N . 50414 1 178 . 1 . 1 65 65 ASP H H 1 8.957 0.020 . 1 . . . . . 65 ASP H . 50414 1 179 . 1 . 1 65 65 ASP CA C 13 58.062 0.3 . 1 . . . . . 65 ASP CA . 50414 1 180 . 1 . 1 65 65 ASP N N 15 123.042 0.3 . 1 . . . . . 65 ASP N . 50414 1 181 . 1 . 1 66 66 SER H H 1 8.119 0.020 . 1 . . . . . 66 SER H . 50414 1 182 . 1 . 1 66 66 SER CA C 13 59.624 0.3 . 1 . . . . . 66 SER CA . 50414 1 183 . 1 . 1 66 66 SER CB C 13 62.627 0.3 . 1 . . . . . 66 SER CB . 50414 1 184 . 1 . 1 66 66 SER N N 15 110.252 0.3 . 1 . . . . . 66 SER N . 50414 1 185 . 1 . 1 67 67 VAL H H 1 7.303 0.020 . 1 . . . . . 67 VAL H . 50414 1 186 . 1 . 1 67 67 VAL CA C 13 59.865 0.3 . 1 . . . . . 67 VAL CA . 50414 1 187 . 1 . 1 67 67 VAL CB C 13 31.388 0.3 . 1 . . . . . 67 VAL CB . 50414 1 188 . 1 . 1 67 67 VAL N N 15 112.121 0.3 . 1 . . . . . 67 VAL N . 50414 1 189 . 1 . 1 68 68 LYS H H 1 7.210 0.020 . 1 . . . . . 68 LYS H . 50414 1 190 . 1 . 1 68 68 LYS CA C 13 58.326 0.3 . 1 . . . . . 68 LYS CA . 50414 1 191 . 1 . 1 68 68 LYS CB C 13 32.375 0.3 . 1 . . . . . 68 LYS CB . 50414 1 192 . 1 . 1 68 68 LYS N N 15 125.193 0.3 . 1 . . . . . 68 LYS N . 50414 1 193 . 1 . 1 69 69 GLY H H 1 9.070 0.020 . 1 . . . . . 69 GLY H . 50414 1 194 . 1 . 1 69 69 GLY CA C 13 45.320 0.3 . 1 . . . . . 69 GLY CA . 50414 1 195 . 1 . 1 69 69 GLY N N 15 115.617 0.3 . 1 . . . . . 69 GLY N . 50414 1 196 . 1 . 1 70 70 ARG H H 1 7.654 0.020 . 1 . . . . . 70 ARG H . 50414 1 197 . 1 . 1 70 70 ARG CA C 13 57.100 0.3 . 1 . . . . . 70 ARG CA . 50414 1 198 . 1 . 1 70 70 ARG CB C 13 30.724 0.3 . 1 . . . . . 70 ARG CB . 50414 1 199 . 1 . 1 70 70 ARG N N 15 116.958 0.3 . 1 . . . . . 70 ARG N . 50414 1 200 . 1 . 1 71 71 PHE H H 1 7.454 0.020 . 1 . . . . . 71 PHE H . 50414 1 201 . 1 . 1 71 71 PHE CA C 13 52.604 0.3 . 1 . . . . . 71 PHE CA . 50414 1 202 . 1 . 1 71 71 PHE CB C 13 39.393 0.3 . 1 . . . . . 71 PHE CB . 50414 1 203 . 1 . 1 71 71 PHE N N 15 119.882 0.3 . 1 . . . . . 71 PHE N . 50414 1 204 . 1 . 1 72 72 THR H H 1 8.843 0.020 . 1 . . . . . 72 THR H . 50414 1 205 . 1 . 1 72 72 THR CA C 13 61.211 0.3 . 1 . . . . . 72 THR CA . 50414 1 206 . 1 . 1 72 72 THR CB C 13 72.062 0.3 . 1 . . . . . 72 THR CB . 50414 1 207 . 1 . 1 72 72 THR N N 15 112.652 0.3 . 1 . . . . . 72 THR N . 50414 1 208 . 1 . 1 73 73 ILE H H 1 9.059 0.020 . 1 . . . . . 73 ILE H . 50414 1 209 . 1 . 1 73 73 ILE CA C 13 58.903 0.3 . 1 . . . . . 73 ILE CA . 50414 1 210 . 1 . 1 73 73 ILE CB C 13 41.516 0.3 . 1 . . . . . 73 ILE CB . 50414 1 211 . 1 . 1 73 73 ILE N N 15 132.213 0.3 . 1 . . . . . 73 ILE N . 50414 1 212 . 1 . 1 74 74 SER H H 1 8.605 0.020 . 1 . . . . . 74 SER H . 50414 1 213 . 1 . 1 74 74 SER CA C 13 58.110 0.3 . 1 . . . . . 74 SER CA . 50414 1 214 . 1 . 1 74 74 SER CB C 13 65.516 0.3 . 1 . . . . . 74 SER CB . 50414 1 215 . 1 . 1 74 74 SER N N 15 118.096 0.3 . 1 . . . . . 74 SER N . 50414 1 216 . 1 . 1 75 75 ARG H H 1 8.967 0.020 . 1 . . . . . 75 ARG H . 50414 1 217 . 1 . 1 75 75 ARG CA C 13 54.964 0.3 . 1 . . . . . 75 ARG CA . 50414 1 218 . 1 . 1 75 75 ARG CB C 13 34.225 0.3 . 1 . . . . . 75 ARG CB . 50414 1 219 . 1 . 1 75 75 ARG N N 15 118.407 0.3 . 1 . . . . . 75 ARG N . 50414 1 220 . 1 . 1 76 76 ASP H H 1 8.645 0.020 . 1 . . . . . 76 ASP H . 50414 1 221 . 1 . 1 76 76 ASP CA C 13 52.941 0.3 . 1 . . . . . 76 ASP CA . 50414 1 222 . 1 . 1 76 76 ASP CB C 13 42.695 0.3 . 1 . . . . . 76 ASP CB . 50414 1 223 . 1 . 1 76 76 ASP N N 15 123.293 0.3 . 1 . . . . . 76 ASP N . 50414 1 224 . 1 . 1 79 79 LYS H H 1 7.528 0.020 . 1 . . . . . 79 LYS H . 50414 1 225 . 1 . 1 79 79 LYS CA C 13 55.489 0.3 . 1 . . . . . 79 LYS CA . 50414 1 226 . 1 . 1 79 79 LYS CB C 13 33.614 0.3 . 1 . . . . . 79 LYS CB . 50414 1 227 . 1 . 1 79 79 LYS N N 15 118.311 0.3 . 1 . . . . . 79 LYS N . 50414 1 228 . 1 . 1 80 80 ASN H H 1 8.203 0.020 . 1 . . . . . 80 ASN H . 50414 1 229 . 1 . 1 80 80 ASN CA C 13 54.047 0.3 . 1 . . . . . 80 ASN CA . 50414 1 230 . 1 . 1 80 80 ASN CB C 13 37.683 0.3 . 1 . . . . . 80 ASN CB . 50414 1 231 . 1 . 1 80 80 ASN N N 15 120.185 0.3 . 1 . . . . . 80 ASN N . 50414 1 232 . 1 . 1 81 81 THR H H 1 7.502 0.020 . 1 . . . . . 81 THR H . 50414 1 233 . 1 . 1 81 81 THR CA C 13 61.692 0.3 . 1 . . . . . 81 THR CA . 50414 1 234 . 1 . 1 81 81 THR CB C 13 72.304 0.3 . 1 . . . . . 81 THR CB . 50414 1 235 . 1 . 1 81 81 THR N N 15 112.352 0.3 . 1 . . . . . 81 THR N . 50414 1 236 . 1 . 1 82 82 VAL H H 1 8.304 0.020 . 1 . . . . . 82 VAL H . 50414 1 237 . 1 . 1 82 82 VAL CA C 13 60.418 0.3 . 1 . . . . . 82 VAL CA . 50414 1 238 . 1 . 1 82 82 VAL CB C 13 34.734 0.3 . 1 . . . . . 82 VAL CB . 50414 1 239 . 1 . 1 82 82 VAL N N 15 124.971 0.3 . 1 . . . . . 82 VAL N . 50414 1 240 . 1 . 1 83 83 TYR H H 1 9.100 0.020 . 1 . . . . . 83 TYR H . 50414 1 241 . 1 . 1 83 83 TYR CA C 13 56.235 0.3 . 1 . . . . . 83 TYR CA . 50414 1 242 . 1 . 1 83 83 TYR CB C 13 41.634 0.3 . 1 . . . . . 83 TYR CB . 50414 1 243 . 1 . 1 83 83 TYR N N 15 124.755 0.3 . 1 . . . . . 83 TYR N . 50414 1 244 . 1 . 1 84 84 LEU H H 1 8.451 0.020 . 1 . . . . . 84 LEU H . 50414 1 245 . 1 . 1 84 84 LEU CA C 13 53.038 0.3 . 1 . . . . . 84 LEU CA . 50414 1 246 . 1 . 1 84 84 LEU CB C 13 42.956 0.3 . 1 . . . . . 84 LEU CB . 50414 1 247 . 1 . 1 84 84 LEU N N 15 121.926 0.3 . 1 . . . . . 84 LEU N . 50414 1 248 . 1 . 1 85 85 GLN H H 1 8.951 0.020 . 1 . . . . . 85 GLN H . 50414 1 249 . 1 . 1 85 85 GLN CA C 13 54.960 0.3 . 1 . . . . . 85 GLN CA . 50414 1 250 . 1 . 1 85 85 GLN CB C 13 29.077 0.3 . 1 . . . . . 85 GLN CB . 50414 1 251 . 1 . 1 85 85 GLN N N 15 128.408 0.3 . 1 . . . . . 85 GLN N . 50414 1 252 . 1 . 1 86 86 MET H H 1 8.807 0.020 . 1 . . . . . 86 MET H . 50414 1 253 . 1 . 1 86 86 MET CA C 13 54.768 0.3 . 1 . . . . . 86 MET CA . 50414 1 254 . 1 . 1 86 86 MET CB C 13 34.582 0.3 . 1 . . . . . 86 MET CB . 50414 1 255 . 1 . 1 86 86 MET N N 15 127.457 0.3 . 1 . . . . . 86 MET N . 50414 1 256 . 1 . 1 87 87 ASN H H 1 7.771 0.020 . 1 . . . . . 87 ASN H . 50414 1 257 . 1 . 1 87 87 ASN CA C 13 51.018 0.3 . 1 . . . . . 87 ASN CA . 50414 1 258 . 1 . 1 87 87 ASN CB C 13 40.985 0.3 . 1 . . . . . 87 ASN CB . 50414 1 259 . 1 . 1 87 87 ASN N N 15 119.803 0.3 . 1 . . . . . 87 ASN N . 50414 1 260 . 1 . 1 88 88 SER H H 1 8.589 0.020 . 1 . . . . . 88 SER H . 50414 1 261 . 1 . 1 88 88 SER CA C 13 57.485 0.3 . 1 . . . . . 88 SER CA . 50414 1 262 . 1 . 1 88 88 SER CB C 13 61.742 0.3 . 1 . . . . . 88 SER CB . 50414 1 263 . 1 . 1 88 88 SER N N 15 110.914 0.3 . 1 . . . . . 88 SER N . 50414 1 264 . 1 . 1 89 89 LEU H H 1 8.197 0.020 . 1 . . . . . 89 LEU H . 50414 1 265 . 1 . 1 89 89 LEU CA C 13 56.667 0.3 . 1 . . . . . 89 LEU CA . 50414 1 266 . 1 . 1 89 89 LEU CB C 13 42.636 0.3 . 1 . . . . . 89 LEU CB . 50414 1 267 . 1 . 1 89 89 LEU N N 15 118.659 0.3 . 1 . . . . . 89 LEU N . 50414 1 268 . 1 . 1 90 90 ARG H H 1 9.588 0.020 . 1 . . . . . 90 ARG H . 50414 1 269 . 1 . 1 90 90 ARG CA C 13 53.710 0.3 . 1 . . . . . 90 ARG CA . 50414 1 270 . 1 . 1 90 90 ARG CB C 13 34.283 0.3 . 1 . . . . . 90 ARG CB . 50414 1 271 . 1 . 1 90 90 ARG N N 15 120.715 0.3 . 1 . . . . . 90 ARG N . 50414 1 272 . 1 . 1 91 91 ALA H H 1 9.126 0.020 . 1 . . . . . 91 ALA H . 50414 1 273 . 1 . 1 91 91 ALA CA C 13 56.042 0.3 . 1 . . . . . 91 ALA CA . 50414 1 274 . 1 . 1 91 91 ALA CB C 13 18.046 0.3 . 1 . . . . . 91 ALA CB . 50414 1 275 . 1 . 1 91 91 ALA N N 15 125.341 0.3 . 1 . . . . . 91 ALA N . 50414 1 276 . 1 . 1 92 92 GLU H H 1 9.345 0.020 . 1 . . . . . 92 GLU H . 50414 1 277 . 1 . 1 92 92 GLU CA C 13 58.567 0.3 . 1 . . . . . 92 GLU CA . 50414 1 278 . 1 . 1 92 92 GLU CB C 13 28.234 0.3 . 1 . . . . . 92 GLU CB . 50414 1 279 . 1 . 1 92 92 GLU N N 15 114.816 0.3 . 1 . . . . . 92 GLU N . 50414 1 280 . 1 . 1 93 93 ASP H H 1 8.467 0.020 . 1 . . . . . 93 ASP H . 50414 1 281 . 1 . 1 93 93 ASP CA C 13 54.960 0.3 . 1 . . . . . 93 ASP CA . 50414 1 282 . 1 . 1 93 93 ASP CB C 13 42.164 0.3 . 1 . . . . . 93 ASP CB . 50414 1 283 . 1 . 1 93 93 ASP N N 15 117.923 0.3 . 1 . . . . . 93 ASP N . 50414 1 284 . 1 . 1 94 94 THR H H 1 7.871 0.020 . 1 . . . . . 94 THR H . 50414 1 285 . 1 . 1 94 94 THR CA C 13 64.745 0.3 . 1 . . . . . 94 THR CA . 50414 1 286 . 1 . 1 94 94 THR CB C 13 69.762 0.3 . 1 . . . . . 94 THR CB . 50414 1 287 . 1 . 1 94 94 THR N N 15 120.353 0.3 . 1 . . . . . 94 THR N . 50414 1 288 . 1 . 1 95 95 ALA H H 1 9.101 0.020 . 1 . . . . . 95 ALA H . 50414 1 289 . 1 . 1 95 95 ALA CA C 13 52.677 0.3 . 1 . . . . . 95 ALA CA . 50414 1 290 . 1 . 1 95 95 ALA CB C 13 21.466 0.3 . 1 . . . . . 95 ALA CB . 50414 1 291 . 1 . 1 95 95 ALA N N 15 128.113 0.3 . 1 . . . . . 95 ALA N . 50414 1 292 . 1 . 1 96 96 THR H H 1 7.963 0.020 . 1 . . . . . 96 THR H . 50414 1 293 . 1 . 1 96 96 THR CA C 13 63.351 0.3 . 1 . . . . . 96 THR CA . 50414 1 294 . 1 . 1 96 96 THR CB C 13 68.641 0.3 . 1 . . . . . 96 THR CB . 50414 1 295 . 1 . 1 96 96 THR N N 15 115.416 0.3 . 1 . . . . . 96 THR N . 50414 1 296 . 1 . 1 97 97 TYR H H 1 9.382 0.020 . 1 . . . . . 97 TYR H . 50414 1 297 . 1 . 1 97 97 TYR CA C 13 57.917 0.3 . 1 . . . . . 97 TYR CA . 50414 1 298 . 1 . 1 97 97 TYR CB C 13 41.221 0.3 . 1 . . . . . 97 TYR CB . 50414 1 299 . 1 . 1 97 97 TYR N N 15 127.588 0.3 . 1 . . . . . 97 TYR N . 50414 1 300 . 1 . 1 98 98 TYR H H 1 9.338 0.020 . 1 . . . . . 98 TYR H . 50414 1 301 . 1 . 1 98 98 TYR CA C 13 56.307 0.3 . 1 . . . . . 98 TYR CA . 50414 1 302 . 1 . 1 98 98 TYR CB C 13 43.270 0.3 . 1 . . . . . 98 TYR CB . 50414 1 303 . 1 . 1 98 98 TYR N N 15 117.053 0.3 . 1 . . . . . 98 TYR N . 50414 1 304 . 1 . 1 99 99 CYS H H 1 8.860 0.020 . 1 . . . . . 99 CYS H . 50414 1 305 . 1 . 1 99 99 CYS CA C 13 53.018 0.3 . 1 . . . . . 99 CYS CA . 50414 1 306 . 1 . 1 99 99 CYS CB C 13 47.589 0.3 . 1 . . . . . 99 CYS CB . 50414 1 307 . 1 . 1 99 99 CYS N N 15 116.862 0.3 . 1 . . . . . 99 CYS N . 50414 1 308 . 1 . 1 100 100 ALA H H 1 8.584 0.020 . 1 . . . . . 100 ALA H . 50414 1 309 . 1 . 1 100 100 ALA CA C 13 51.796 0.3 . 1 . . . . . 100 ALA CA . 50414 1 310 . 1 . 1 100 100 ALA CB C 13 23.107 0.3 . 1 . . . . . 100 ALA CB . 50414 1 311 . 1 . 1 100 100 ALA N N 15 120.176 0.3 . 1 . . . . . 100 ALA N . 50414 1 312 . 1 . 1 101 101 TYR H H 1 8.014 0.020 . 1 . . . . . 101 TYR H . 50414 1 313 . 1 . 1 101 101 TYR CA C 13 58.543 0.3 . 1 . . . . . 101 TYR CA . 50414 1 314 . 1 . 1 101 101 TYR CB C 13 38.488 0.3 . 1 . . . . . 101 TYR CB . 50414 1 315 . 1 . 1 101 101 TYR N N 15 119.964 0.3 . 1 . . . . . 101 TYR N . 50414 1 316 . 1 . 1 102 102 MET H H 1 7.922 0.020 . 1 . . . . . 102 MET H . 50414 1 317 . 1 . 1 102 102 MET CA C 13 52.364 0.3 . 1 . . . . . 102 MET CA . 50414 1 318 . 1 . 1 102 102 MET CB C 13 34.616 0.3 . 1 . . . . . 102 MET CB . 50414 1 319 . 1 . 1 102 102 MET N N 15 117.646 0.3 . 1 . . . . . 102 MET N . 50414 1 320 . 1 . 1 104 104 LEU H H 1 8.461 0.020 . 1 . . . . . 104 LEU H . 50414 1 321 . 1 . 1 104 104 LEU CA C 13 55.441 0.3 . 1 . . . . . 104 LEU CA . 50414 1 322 . 1 . 1 104 104 LEU N N 15 122.173 0.3 . 1 . . . . . 104 LEU N . 50414 1 323 . 1 . 1 105 105 VAL H H 1 8.089 0.020 . 1 . . . . . 105 VAL H . 50414 1 324 . 1 . 1 105 105 VAL CA C 13 62.053 0.3 . 1 . . . . . 105 VAL CA . 50414 1 325 . 1 . 1 105 105 VAL CB C 13 32.434 0.3 . 1 . . . . . 105 VAL CB . 50414 1 326 . 1 . 1 105 105 VAL N N 15 121.244 0.3 . 1 . . . . . 105 VAL N . 50414 1 327 . 1 . 1 108 108 LYS H H 1 7.740 0.020 . 1 . . . . . 108 LYS H . 50414 1 328 . 1 . 1 108 108 LYS CA C 13 56.523 0.3 . 1 . . . . . 108 LYS CA . 50414 1 329 . 1 . 1 108 108 LYS CB C 13 32.611 0.3 . 1 . . . . . 108 LYS CB . 50414 1 330 . 1 . 1 108 108 LYS N N 15 121.832 0.3 . 1 . . . . . 108 LYS N . 50414 1 331 . 1 . 1 109 109 ALA H H 1 8.271 0.020 . 1 . . . . . 109 ALA H . 50414 1 332 . 1 . 1 109 109 ALA CA C 13 52.613 0.3 . 1 . . . . . 109 ALA CA . 50414 1 333 . 1 . 1 109 109 ALA CB C 13 18.989 0.3 . 1 . . . . . 109 ALA CB . 50414 1 334 . 1 . 1 109 109 ALA N N 15 125.041 0.3 . 1 . . . . . 109 ALA N . 50414 1 335 . 1 . 1 110 110 TYR H H 1 7.776 0.020 . 1 . . . . . 110 TYR H . 50414 1 336 . 1 . 1 110 110 TYR CA C 13 57.461 0.3 . 1 . . . . . 110 TYR CA . 50414 1 337 . 1 . 1 110 110 TYR CB C 13 38.921 0.3 . 1 . . . . . 110 TYR CB . 50414 1 338 . 1 . 1 110 110 TYR N N 15 118.694 0.3 . 1 . . . . . 110 TYR N . 50414 1 339 . 1 . 1 111 111 TRP H H 1 7.921 0.020 . 1 . . . . . 111 TRP H . 50414 1 340 . 1 . 1 111 111 TRP CA C 13 56.862 0.3 . 1 . . . . . 111 TRP CA . 50414 1 341 . 1 . 1 111 111 TRP CB C 13 29.486 0.3 . 1 . . . . . 111 TRP CB . 50414 1 342 . 1 . 1 111 111 TRP N N 15 123.222 0.3 . 1 . . . . . 111 TRP N . 50414 1 343 . 1 . 1 112 112 GLY H H 1 7.753 0.020 . 1 . . . . . 112 GLY H . 50414 1 344 . 1 . 1 112 112 GLY CA C 13 45.007 0.3 . 1 . . . . . 112 GLY CA . 50414 1 345 . 1 . 1 112 112 GLY N N 15 107.713 0.3 . 1 . . . . . 112 GLY N . 50414 1 346 . 1 . 1 113 113 GLN H H 1 8.400 0.020 . 1 . . . . . 113 GLN H . 50414 1 347 . 1 . 1 113 113 GLN CA C 13 56.331 0.3 . 1 . . . . . 113 GLN CA . 50414 1 348 . 1 . 1 113 113 GLN CB C 13 30.017 0.3 . 1 . . . . . 113 GLN CB . 50414 1 349 . 1 . 1 113 113 GLN N N 15 118.772 0.3 . 1 . . . . . 113 GLN N . 50414 1 350 . 1 . 1 114 114 GLY H H 1 8.716 0.020 . 1 . . . . . 114 GLY H . 50414 1 351 . 1 . 1 114 114 GLY CA C 13 44.911 0.3 . 1 . . . . . 114 GLY CA . 50414 1 352 . 1 . 1 114 114 GLY N N 15 112.344 0.3 . 1 . . . . . 114 GLY N . 50414 1 353 . 1 . 1 115 115 THR H H 1 8.912 0.020 . 1 . . . . . 115 THR H . 50414 1 354 . 1 . 1 115 115 THR CA C 13 59.552 0.3 . 1 . . . . . 115 THR CA . 50414 1 355 . 1 . 1 115 115 THR CB C 13 70.705 0.3 . 1 . . . . . 115 THR CB . 50414 1 356 . 1 . 1 115 115 THR N N 15 114.215 0.3 . 1 . . . . . 115 THR N . 50414 1 357 . 1 . 1 116 116 GLN H H 1 8.759 0.020 . 1 . . . . . 116 GLN H . 50414 1 358 . 1 . 1 116 116 GLN CA C 13 56.923 0.3 . 1 . . . . . 116 GLN CA . 50414 1 359 . 1 . 1 116 116 GLN CB C 13 29.328 0.3 . 1 . . . . . 116 GLN CB . 50414 1 360 . 1 . 1 116 116 GLN N N 15 131.019 0.3 . 1 . . . . . 116 GLN N . 50414 1 361 . 1 . 1 117 117 VAL H H 1 8.821 0.020 . 1 . . . . . 117 VAL H . 50414 1 362 . 1 . 1 117 117 VAL CA C 13 61.788 0.3 . 1 . . . . . 117 VAL CA . 50414 1 363 . 1 . 1 117 117 VAL CB C 13 34.262 0.3 . 1 . . . . . 117 VAL CB . 50414 1 364 . 1 . 1 117 117 VAL N N 15 127.357 0.3 . 1 . . . . . 117 VAL N . 50414 1 365 . 1 . 1 118 118 THR H H 1 8.312 0.020 . 1 . . . . . 118 THR H . 50414 1 366 . 1 . 1 118 118 THR CA C 13 62.077 0.3 . 1 . . . . . 118 THR CA . 50414 1 367 . 1 . 1 118 118 THR CB C 13 69.998 0.3 . 1 . . . . . 118 THR CB . 50414 1 368 . 1 . 1 118 118 THR N N 15 124.598 0.3 . 1 . . . . . 118 THR N . 50414 1 369 . 1 . 1 119 119 VAL H H 1 8.338 0.020 . 1 . . . . . 119 VAL H . 50414 1 370 . 1 . 1 119 119 VAL CA C 13 59.746 0.3 . 1 . . . . . 119 VAL CA . 50414 1 371 . 1 . 1 119 119 VAL CB C 13 31.402 0.3 . 1 . . . . . 119 VAL CB . 50414 1 372 . 1 . 1 119 119 VAL N N 15 128.486 0.3 . 1 . . . . . 119 VAL N . 50414 1 373 . 1 . 1 120 120 SER H H 1 8.399 0.020 . 1 . . . . . 120 SER H . 50414 1 374 . 1 . 1 120 120 SER CA C 13 56.860 0.3 . 1 . . . . . 120 SER CA . 50414 1 375 . 1 . 1 120 120 SER CB C 13 64.867 0.3 . 1 . . . . . 120 SER CB . 50414 1 376 . 1 . 1 120 120 SER N N 15 119.436 0.3 . 1 . . . . . 120 SER N . 50414 1 377 . 1 . 1 122 122 ALA H H 1 8.354 0.020 . 1 . . . . . 122 ALA H . 50414 1 378 . 1 . 1 122 122 ALA CA C 13 52.602 0.3 . 1 . . . . . 122 ALA CA . 50414 1 379 . 1 . 1 122 122 ALA CB C 13 19.132 0.3 . 1 . . . . . 122 ALA CB . 50414 1 380 . 1 . 1 122 122 ALA N N 15 125.280 0.3 . 1 . . . . . 122 ALA N . 50414 1 381 . 1 . 1 123 123 ALA H H 1 7.987 0.020 . 1 . . . . . 123 ALA H . 50414 1 382 . 1 . 1 123 123 ALA CA C 13 52.605 0.3 . 1 . . . . . 123 ALA CA . 50414 1 383 . 1 . 1 123 123 ALA CB C 13 19.050 0.3 . 1 . . . . . 123 ALA CB . 50414 1 384 . 1 . 1 123 123 ALA N N 15 121.724 0.3 . 1 . . . . . 123 ALA N . 50414 1 385 . 1 . 1 124 124 ALA H H 1 7.993 0.020 . 1 . . . . . 124 ALA H . 50414 1 386 . 1 . 1 124 124 ALA CA C 13 52.605 0.3 . 1 . . . . . 124 ALA CA . 50414 1 387 . 1 . 1 124 124 ALA CB C 13 19.046 0.3 . 1 . . . . . 124 ALA CB . 50414 1 388 . 1 . 1 124 124 ALA N N 15 122.205 0.3 . 1 . . . . . 124 ALA N . 50414 1 stop_ save_