data_30611 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30611 _Entry.Title ; NMR solution structure of YfiD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-10 _Entry.Accession_date 2019-05-10 _Entry.Last_release_date 2019-07-03 _Entry.Original_release_date 2019-07-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30611 stop_ 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 S. Bowman S. E.J. . . 30611 2 C. Drennan C. L. . . 30611 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cofactor repair' . 30611 'Glycyl radical enzyme' . 30611 'PROTEIN BINDING' . 30611 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30611 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 30611 '15N chemical shifts' 57 30611 '1H chemical shifts' 349 30611 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 . . 2021-10-16 2019-05-10 update BMRB 'update entry citation' 30611 1 . . 2019-07-05 2019-05-10 original author 'original release' 30611 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OWR . 30611 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30611 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31250200 _Citation.DOI 10.1007/s00775-019-01681-2 _Citation.Full_citation . _Citation.Title ; Solution structure and biochemical characterization of a spare part protein that restores activity to an oxygen-damaged glycyl radical enzyme. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 6 _Citation.Journal_ASTM JJBCFA _Citation.Journal_ISSN 1432-1327 _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 817 _Citation.Page_last 829 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Bowman S. E.J. . . 30611 1 2 L. Backman L. R.F. . . 30611 1 3 R. Bjork R. E. . . 30611 1 4 M. Andorfer M. C. . . 30611 1 5 S. Yori S. . . . 30611 1 6 A. Caruso A. . . . 30611 1 7 C. Stultz C. M. . . 30611 1 8 C. Drennan C. L. . . 30611 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30611 _Assembly.ID 1 _Assembly.Name 'Autonomous glycyl radical cofactor' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30611 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30611 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MITGIQITKAANDDLLNSFW LLDSEKGEARCIVAKAGFAE DEVVAVSKLGDIEYREVPVE VKPEVRVEGGQHLNVNVLRR ETLEDAVKHPEKYPQLTIRV SGYAVRFNSLTPEQQRDVIA RTFTESL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14286.153 _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 . 30611 1 2 . ILE . 30611 1 3 . THR . 30611 1 4 . GLY . 30611 1 5 . ILE . 30611 1 6 . GLN . 30611 1 7 . ILE . 30611 1 8 . THR . 30611 1 9 . LYS . 30611 1 10 . ALA . 30611 1 11 . ALA . 30611 1 12 . ASN . 30611 1 13 . ASP . 30611 1 14 . ASP . 30611 1 15 . LEU . 30611 1 16 . LEU . 30611 1 17 . ASN . 30611 1 18 . SER . 30611 1 19 . PHE . 30611 1 20 . TRP . 30611 1 21 . LEU . 30611 1 22 . LEU . 30611 1 23 . ASP . 30611 1 24 . SER . 30611 1 25 . GLU . 30611 1 26 . LYS . 30611 1 27 . GLY . 30611 1 28 . GLU . 30611 1 29 . ALA . 30611 1 30 . ARG . 30611 1 31 . CYS . 30611 1 32 . ILE . 30611 1 33 . VAL . 30611 1 34 . ALA . 30611 1 35 . LYS . 30611 1 36 . ALA . 30611 1 37 . GLY . 30611 1 38 . PHE . 30611 1 39 . ALA . 30611 1 40 . GLU . 30611 1 41 . ASP . 30611 1 42 . GLU . 30611 1 43 . VAL . 30611 1 44 . VAL . 30611 1 45 . ALA . 30611 1 46 . VAL . 30611 1 47 . SER . 30611 1 48 . LYS . 30611 1 49 . LEU . 30611 1 50 . GLY . 30611 1 51 . ASP . 30611 1 52 . ILE . 30611 1 53 . GLU . 30611 1 54 . TYR . 30611 1 55 . ARG . 30611 1 56 . GLU . 30611 1 57 . VAL . 30611 1 58 . PRO . 30611 1 59 . VAL . 30611 1 60 . GLU . 30611 1 61 . VAL . 30611 1 62 . LYS . 30611 1 63 . PRO . 30611 1 64 . GLU . 30611 1 65 . VAL . 30611 1 66 . ARG . 30611 1 67 . VAL . 30611 1 68 . GLU . 30611 1 69 . GLY . 30611 1 70 . GLY . 30611 1 71 . GLN . 30611 1 72 . HIS . 30611 1 73 . LEU . 30611 1 74 . ASN . 30611 1 75 . VAL . 30611 1 76 . ASN . 30611 1 77 . VAL . 30611 1 78 . LEU . 30611 1 79 . ARG . 30611 1 80 . ARG . 30611 1 81 . GLU . 30611 1 82 . THR . 30611 1 83 . LEU . 30611 1 84 . GLU . 30611 1 85 . ASP . 30611 1 86 . ALA . 30611 1 87 . VAL . 30611 1 88 . LYS . 30611 1 89 . HIS . 30611 1 90 . PRO . 30611 1 91 . GLU . 30611 1 92 . LYS . 30611 1 93 . TYR . 30611 1 94 . PRO . 30611 1 95 . GLN . 30611 1 96 . LEU . 30611 1 97 . THR . 30611 1 98 . ILE . 30611 1 99 . ARG . 30611 1 100 . VAL . 30611 1 101 . SER . 30611 1 102 . GLY . 30611 1 103 . TYR . 30611 1 104 . ALA . 30611 1 105 . VAL . 30611 1 106 . ARG . 30611 1 107 . PHE . 30611 1 108 . ASN . 30611 1 109 . SER . 30611 1 110 . LEU . 30611 1 111 . THR . 30611 1 112 . PRO . 30611 1 113 . GLU . 30611 1 114 . GLN . 30611 1 115 . GLN . 30611 1 116 . ARG . 30611 1 117 . ASP . 30611 1 118 . VAL . 30611 1 119 . ILE . 30611 1 120 . ALA . 30611 1 121 . ARG . 30611 1 122 . THR . 30611 1 123 . PHE . 30611 1 124 . THR . 30611 1 125 . GLU . 30611 1 126 . SER . 30611 1 127 . LEU . 30611 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 30611 1 . ILE 2 2 30611 1 . THR 3 3 30611 1 . GLY 4 4 30611 1 . ILE 5 5 30611 1 . GLN 6 6 30611 1 . ILE 7 7 30611 1 . THR 8 8 30611 1 . LYS 9 9 30611 1 . ALA 10 10 30611 1 . ALA 11 11 30611 1 . ASN 12 12 30611 1 . ASP 13 13 30611 1 . ASP 14 14 30611 1 . LEU 15 15 30611 1 . LEU 16 16 30611 1 . ASN 17 17 30611 1 . SER 18 18 30611 1 . PHE 19 19 30611 1 . TRP 20 20 30611 1 . LEU 21 21 30611 1 . LEU 22 22 30611 1 . ASP 23 23 30611 1 . SER 24 24 30611 1 . GLU 25 25 30611 1 . LYS 26 26 30611 1 . GLY 27 27 30611 1 . GLU 28 28 30611 1 . ALA 29 29 30611 1 . ARG 30 30 30611 1 . CYS 31 31 30611 1 . ILE 32 32 30611 1 . VAL 33 33 30611 1 . ALA 34 34 30611 1 . LYS 35 35 30611 1 . ALA 36 36 30611 1 . GLY 37 37 30611 1 . PHE 38 38 30611 1 . ALA 39 39 30611 1 . GLU 40 40 30611 1 . ASP 41 41 30611 1 . GLU 42 42 30611 1 . VAL 43 43 30611 1 . VAL 44 44 30611 1 . ALA 45 45 30611 1 . VAL 46 46 30611 1 . SER 47 47 30611 1 . LYS 48 48 30611 1 . LEU 49 49 30611 1 . GLY 50 50 30611 1 . ASP 51 51 30611 1 . ILE 52 52 30611 1 . GLU 53 53 30611 1 . TYR 54 54 30611 1 . ARG 55 55 30611 1 . GLU 56 56 30611 1 . VAL 57 57 30611 1 . PRO 58 58 30611 1 . VAL 59 59 30611 1 . GLU 60 60 30611 1 . VAL 61 61 30611 1 . LYS 62 62 30611 1 . PRO 63 63 30611 1 . GLU 64 64 30611 1 . VAL 65 65 30611 1 . ARG 66 66 30611 1 . VAL 67 67 30611 1 . GLU 68 68 30611 1 . GLY 69 69 30611 1 . GLY 70 70 30611 1 . GLN 71 71 30611 1 . HIS 72 72 30611 1 . LEU 73 73 30611 1 . ASN 74 74 30611 1 . VAL 75 75 30611 1 . ASN 76 76 30611 1 . VAL 77 77 30611 1 . LEU 78 78 30611 1 . ARG 79 79 30611 1 . ARG 80 80 30611 1 . GLU 81 81 30611 1 . THR 82 82 30611 1 . LEU 83 83 30611 1 . GLU 84 84 30611 1 . ASP 85 85 30611 1 . ALA 86 86 30611 1 . VAL 87 87 30611 1 . LYS 88 88 30611 1 . HIS 89 89 30611 1 . PRO 90 90 30611 1 . GLU 91 91 30611 1 . LYS 92 92 30611 1 . TYR 93 93 30611 1 . PRO 94 94 30611 1 . GLN 95 95 30611 1 . LEU 96 96 30611 1 . THR 97 97 30611 1 . ILE 98 98 30611 1 . ARG 99 99 30611 1 . VAL 100 100 30611 1 . SER 101 101 30611 1 . GLY 102 102 30611 1 . TYR 103 103 30611 1 . ALA 104 104 30611 1 . VAL 105 105 30611 1 . ARG 106 106 30611 1 . PHE 107 107 30611 1 . ASN 108 108 30611 1 . SER 109 109 30611 1 . LEU 110 110 30611 1 . THR 111 111 30611 1 . PRO 112 112 30611 1 . GLU 113 113 30611 1 . GLN 114 114 30611 1 . GLN 115 115 30611 1 . ARG 116 116 30611 1 . ASP 117 117 30611 1 . VAL 118 118 30611 1 . ILE 119 119 30611 1 . ALA 120 120 30611 1 . ARG 121 121 30611 1 . THR 122 122 30611 1 . PHE 123 123 30611 1 . THR 124 124 30611 1 . GLU 125 125 30611 1 . SER 126 126 30611 1 . LEU 127 127 30611 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 30611 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . YfiD . 30611 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 30611 _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' . . 562 Escherichia coli . 'T7 Express' . . . . p-CAL-n-EK . . . 30611 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30611 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM [U-15N] YfiD, 18 mM HEPES, 2.7 mM ammonium sulfate, 10 % v/v D2O, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YfiD [U-15N] . . 1 $entity_1 . . 0.7 . . mM . . . . 30611 1 2 HEPES 'natural abundance' . . . . . . 18 . . mM . . . . 30611 1 3 'ammonium sulfate' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30611 1 4 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 30611 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30611 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.3 mM [U-100% 13C; U-100% 15N] YfiD, 18 mM HEPES, 2.7 mM ammonium sulfate, 10 % v/v D2O, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YfiD '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.3 . . mM . . . . 30611 2 2 HEPES 'natural abundance' . . . . . . 18 . . mM . . . . 30611 2 3 'ammonium sulfate' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30611 2 4 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 30611 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 30611 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 2.7 . mM 30611 1 pH 7.2 . pH 30611 1 pressure 760 . mmHg 30611 1 temperature 293 . K 30611 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30611 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30611 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30611 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30611 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30611 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30611 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30611 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30611 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30611 3 'peak picking' . 30611 3 'structure calculation' . 30611 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30611 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30611 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30611 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30611 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30611 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30611 5 'structure calculation' . 30611 5 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 30611 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryogenic triple resonance probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30611 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer FBML _NMR_spectrometer.Model 'CMR 600 E' _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 30611 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Varian INOVA . 800 . . . 30611 1 2 NMR_spectrometer_2 FBML 'CMR 600 E' . 600 . . . 30611 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 30611 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30611 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30611 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30611 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30611 1 5 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30611 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30611 1 7 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30611 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30611 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 30611 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 water protons . . . . ppm 4.773 internal indirect 0.25144953 . . . . . 30611 1 H 1 water protons . . . . ppm 4.773 internal indirect 1.0 . . . . . 30611 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.10132912 . . . . . 30611 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 30611 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30611 1 2 '2D 1H-15N HSQC' . . . 30611 1 3 '3D 1H-15N NOESY' . . . 30611 1 4 '3D 1H-15N TOCSY' . . . 30611 1 5 '3D HNCA' . . . 30611 1 6 '2D 1H-15N HSQC' . . . 30611 1 7 '3D HNCACB' . . . 30611 1 8 '3D HBHA(CO)NH' . . . 30611 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 68 68 GLU H H 1 9.333 0.02 . 1 . . . . A 68 GLU H . 30611 1 2 . 1 . 1 68 68 GLU HA H 1 4.130 0.02 . 1 . . . . A 68 GLU HA . 30611 1 3 . 1 . 1 68 68 GLU HB2 H 1 2.055 0.02 . 2 . . . . A 68 GLU HB2 . 30611 1 4 . 1 . 1 68 68 GLU HB3 H 1 2.000 0.02 . 2 . . . . A 68 GLU HB3 . 30611 1 5 . 1 . 1 68 68 GLU HG2 H 1 2.277 0.02 . 2 . . . . A 68 GLU HG2 . 30611 1 6 . 1 . 1 68 68 GLU HG3 H 1 2.230 0.02 . 2 . . . . A 68 GLU HG3 . 30611 1 7 . 1 . 1 68 68 GLU CA C 13 55.800 0.20 . 1 . . . . A 68 GLU CA . 30611 1 8 . 1 . 1 68 68 GLU CB C 13 29.300 0.20 . 1 . . . . A 68 GLU CB . 30611 1 9 . 1 . 1 68 68 GLU N N 15 126.328 0.20 . 1 . . . . A 68 GLU N . 30611 1 10 . 1 . 1 69 69 GLY H H 1 8.243 0.02 . 1 . . . . A 69 GLY H . 30611 1 11 . 1 . 1 69 69 GLY HA2 H 1 3.980 0.02 . 2 . . . . A 69 GLY HA2 . 30611 1 12 . 1 . 1 69 69 GLY HA3 H 1 3.950 0.02 . 2 . . . . A 69 GLY HA3 . 30611 1 13 . 1 . 1 69 69 GLY CA C 13 45.500 0.20 . 1 . . . . A 69 GLY CA . 30611 1 14 . 1 . 1 69 69 GLY N N 15 105.568 0.20 . 1 . . . . A 69 GLY N . 30611 1 15 . 1 . 1 70 70 GLY H H 1 8.232 0.02 . 1 . . . . A 70 GLY H . 30611 1 16 . 1 . 1 70 70 GLY HA2 H 1 3.972 0.02 . 2 . . . . A 70 GLY HA2 . 30611 1 17 . 1 . 1 70 70 GLY HA3 H 1 3.943 0.02 . 2 . . . . A 70 GLY HA3 . 30611 1 18 . 1 . 1 70 70 GLY CA C 13 45.601 0.02 . 1 . . . . A 70 GLY CA . 30611 1 19 . 1 . 1 70 70 GLY N N 15 108.003 0.02 . 1 . . . . A 70 GLY N . 30611 1 20 . 1 . 1 71 71 GLN H H 1 7.752 0.02 . 1 . . . . A 71 GLN H . 30611 1 21 . 1 . 1 71 71 GLN HA H 1 4.040 0.02 . 1 . . . . A 71 GLN HA . 30611 1 22 . 1 . 1 71 71 GLN HB2 H 1 1.988 0.02 . 2 . . . . A 71 GLN HB2 . 30611 1 23 . 1 . 1 71 71 GLN HB3 H 1 2.010 0.02 . 2 . . . . A 71 GLN HB3 . 30611 1 24 . 1 . 1 71 71 GLN HG2 H 1 2.420 0.02 . 2 . . . . A 71 GLN HG2 . 30611 1 25 . 1 . 1 71 71 GLN HG3 H 1 2.430 0.02 . 2 . . . . A 71 GLN HG3 . 30611 1 26 . 1 . 1 71 71 GLN N N 15 114.185 0.20 . 1 . . . . A 71 GLN N . 30611 1 27 . 1 . 1 72 72 HIS H H 1 7.703 0.02 . 1 . . . . A 72 HIS H . 30611 1 28 . 1 . 1 72 72 HIS HA H 1 4.730 0.02 . 1 . . . . A 72 HIS HA . 30611 1 29 . 1 . 1 72 72 HIS HB2 H 1 2.280 0.02 . 2 . . . . A 72 HIS HB2 . 30611 1 30 . 1 . 1 72 72 HIS HB3 H 1 3.110 0.02 . 2 . . . . A 72 HIS HB3 . 30611 1 31 . 1 . 1 72 72 HIS N N 15 120.643 0.20 . 1 . . . . A 72 HIS N . 30611 1 32 . 1 . 1 73 73 LEU H H 1 8.073 0.02 . 1 . . . . A 73 LEU H . 30611 1 33 . 1 . 1 73 73 LEU HA H 1 4.320 0.02 . 1 . . . . A 73 LEU HA . 30611 1 34 . 1 . 1 73 73 LEU HB2 H 1 1.610 0.02 . 2 . . . . A 73 LEU HB2 . 30611 1 35 . 1 . 1 73 73 LEU HB3 H 1 1.620 0.02 . 2 . . . . A 73 LEU HB3 . 30611 1 36 . 1 . 1 73 73 LEU HG H 1 1.530 0.02 . 1 . . . . A 73 LEU HG . 30611 1 37 . 1 . 1 73 73 LEU HD11 H 1 0.820 0.02 . 2 . . . . A 73 LEU HD11 . 30611 1 38 . 1 . 1 73 73 LEU HD12 H 1 0.820 0.02 . 2 . . . . A 73 LEU HD12 . 30611 1 39 . 1 . 1 73 73 LEU HD13 H 1 0.820 0.02 . 2 . . . . A 73 LEU HD13 . 30611 1 40 . 1 . 1 73 73 LEU HD21 H 1 0.880 0.02 . 2 . . . . A 73 LEU HD21 . 30611 1 41 . 1 . 1 73 73 LEU HD22 H 1 0.880 0.02 . 2 . . . . A 73 LEU HD22 . 30611 1 42 . 1 . 1 73 73 LEU HD23 H 1 0.880 0.02 . 2 . . . . A 73 LEU HD23 . 30611 1 43 . 1 . 1 73 73 LEU CA C 13 51.900 0.20 . 1 . . . . A 73 LEU CA . 30611 1 44 . 1 . 1 73 73 LEU CB C 13 38.400 0.20 . 1 . . . . A 73 LEU CB . 30611 1 45 . 1 . 1 73 73 LEU N N 15 120.388 0.20 . 1 . . . . A 73 LEU N . 30611 1 46 . 1 . 1 74 74 ASN H H 1 7.297 0.02 . 1 . . . . A 74 ASN H . 30611 1 47 . 1 . 1 74 74 ASN HA H 1 4.700 0.02 . 1 . . . . A 74 ASN HA . 30611 1 48 . 1 . 1 74 74 ASN HB2 H 1 2.840 0.02 . 2 . . . . A 74 ASN HB2 . 30611 1 49 . 1 . 1 74 74 ASN HB3 H 1 2.800 0.02 . 2 . . . . A 74 ASN HB3 . 30611 1 50 . 1 . 1 74 74 ASN CA C 13 51.400 0.20 . 1 . . . . A 74 ASN CA . 30611 1 51 . 1 . 1 74 74 ASN CB C 13 38.400 0.20 . 1 . . . . A 74 ASN CB . 30611 1 52 . 1 . 1 74 74 ASN N N 15 116.791 0.20 . 1 . . . . A 74 ASN N . 30611 1 53 . 1 . 1 75 75 VAL H H 1 8.266 0.02 . 1 . . . . A 75 VAL H . 30611 1 54 . 1 . 1 75 75 VAL HA H 1 4.711 0.02 . 1 . . . . A 75 VAL HA . 30611 1 55 . 1 . 1 75 75 VAL HB H 1 1.910 0.02 . 1 . . . . A 75 VAL HB . 30611 1 56 . 1 . 1 75 75 VAL HG11 H 1 0.920 0.02 . 2 . . . . A 75 VAL HG11 . 30611 1 57 . 1 . 1 75 75 VAL HG12 H 1 0.920 0.02 . 2 . . . . A 75 VAL HG12 . 30611 1 58 . 1 . 1 75 75 VAL HG13 H 1 0.920 0.02 . 2 . . . . A 75 VAL HG13 . 30611 1 59 . 1 . 1 75 75 VAL HG21 H 1 0.900 0.02 . 2 . . . . A 75 VAL HG21 . 30611 1 60 . 1 . 1 75 75 VAL HG22 H 1 0.900 0.02 . 2 . . . . A 75 VAL HG22 . 30611 1 61 . 1 . 1 75 75 VAL HG23 H 1 0.900 0.02 . 2 . . . . A 75 VAL HG23 . 30611 1 62 . 1 . 1 75 75 VAL CA C 13 64.900 0.20 . 1 . . . . A 75 VAL CA . 30611 1 63 . 1 . 1 75 75 VAL N N 15 108.477 0.20 . 1 . . . . A 75 VAL N . 30611 1 64 . 1 . 1 76 76 ASN H H 1 7.536 0.02 . 1 . . . . A 76 ASN H . 30611 1 65 . 1 . 1 76 76 ASN HA H 1 4.670 0.02 . 1 . . . . A 76 ASN HA . 30611 1 66 . 1 . 1 76 76 ASN HB2 H 1 3.700 0.02 . 2 . . . . A 76 ASN HB2 . 30611 1 67 . 1 . 1 76 76 ASN HB3 H 1 2.670 0.02 . 2 . . . . A 76 ASN HB3 . 30611 1 68 . 1 . 1 76 76 ASN CA C 13 52.00 0.20 . 1 . . . . A 76 ASN CA . 30611 1 69 . 1 . 1 76 76 ASN CB C 13 37.00 0.20 . 1 . . . . A 76 ASN CB . 30611 1 70 . 1 . 1 76 76 ASN N N 15 113.920 0.20 . 1 . . . . A 76 ASN N . 30611 1 71 . 1 . 1 77 77 VAL H H 1 8.580 0.02 . 1 . . . . A 77 VAL H . 30611 1 72 . 1 . 1 77 77 VAL HA H 1 3.210 0.02 . 1 . . . . A 77 VAL HA . 30611 1 73 . 1 . 1 77 77 VAL HB H 1 3.210 0.02 . 1 . . . . A 77 VAL HB . 30611 1 74 . 1 . 1 77 77 VAL HG11 H 1 0.930 0.02 . 2 . . . . A 77 VAL HG11 . 30611 1 75 . 1 . 1 77 77 VAL HG12 H 1 0.930 0.02 . 2 . . . . A 77 VAL HG12 . 30611 1 76 . 1 . 1 77 77 VAL HG13 H 1 0.930 0.02 . 2 . . . . A 77 VAL HG13 . 30611 1 77 . 1 . 1 77 77 VAL HG21 H 1 0.940 0.02 . 2 . . . . A 77 VAL HG21 . 30611 1 78 . 1 . 1 77 77 VAL HG22 H 1 0.940 0.02 . 2 . . . . A 77 VAL HG22 . 30611 1 79 . 1 . 1 77 77 VAL HG23 H 1 0.940 0.02 . 2 . . . . A 77 VAL HG23 . 30611 1 80 . 1 . 1 77 77 VAL CA C 13 61.945 0.20 . 1 . . . . A 77 VAL CA . 30611 1 81 . 1 . 1 77 77 VAL N N 15 116.462 0.20 . 1 . . . . A 77 VAL N . 30611 1 82 . 1 . 1 78 78 LEU H H 1 8.265 0.02 . 1 . . . . A 78 LEU H . 30611 1 83 . 1 . 1 78 78 LEU HA H 1 4.310 0.02 . 1 . . . . A 78 LEU HA . 30611 1 84 . 1 . 1 78 78 LEU HB2 H 1 1.160 0.02 . 2 . . . . A 78 LEU HB2 . 30611 1 85 . 1 . 1 78 78 LEU HB3 H 1 1.580 0.02 . 2 . . . . A 78 LEU HB3 . 30611 1 86 . 1 . 1 78 78 LEU HG H 1 1.620 0.02 . 1 . . . . A 78 LEU HG . 30611 1 87 . 1 . 1 78 78 LEU HD11 H 1 0.820 0.02 . 2 . . . . A 78 LEU HD11 . 30611 1 88 . 1 . 1 78 78 LEU HD12 H 1 0.820 0.02 . 2 . . . . A 78 LEU HD12 . 30611 1 89 . 1 . 1 78 78 LEU HD13 H 1 0.820 0.02 . 2 . . . . A 78 LEU HD13 . 30611 1 90 . 1 . 1 78 78 LEU HD21 H 1 0.880 0.02 . 2 . . . . A 78 LEU HD21 . 30611 1 91 . 1 . 1 78 78 LEU HD22 H 1 0.880 0.02 . 2 . . . . A 78 LEU HD22 . 30611 1 92 . 1 . 1 78 78 LEU HD23 H 1 0.880 0.02 . 2 . . . . A 78 LEU HD23 . 30611 1 93 . 1 . 1 78 78 LEU CA C 13 52.500 0.20 . 1 . . . . A 78 LEU CA . 30611 1 94 . 1 . 1 78 78 LEU N N 15 121.986 0.20 . 1 . . . . A 78 LEU N . 30611 1 95 . 1 . 1 79 79 ARG H H 1 7.919 0.02 . 1 . . . . A 79 ARG H . 30611 1 96 . 1 . 1 79 79 ARG HA H 1 4.350 0.02 . 1 . . . . A 79 ARG HA . 30611 1 97 . 1 . 1 79 79 ARG HB2 H 1 1.920 0.02 . 2 . . . . A 79 ARG HB2 . 30611 1 98 . 1 . 1 79 79 ARG HB3 H 1 1.940 0.02 . 2 . . . . A 79 ARG HB3 . 30611 1 99 . 1 . 1 79 79 ARG HG2 H 1 1.590 0.02 . 2 . . . . A 79 ARG HG2 . 30611 1 100 . 1 . 1 79 79 ARG HG3 H 1 1.610 0.02 . 2 . . . . A 79 ARG HG3 . 30611 1 101 . 1 . 1 79 79 ARG HD2 H 1 3.170 0.02 . 2 . . . . A 79 ARG HD2 . 30611 1 102 . 1 . 1 79 79 ARG HD3 H 1 3.220 0.02 . 2 . . . . A 79 ARG HD3 . 30611 1 103 . 1 . 1 79 79 ARG CA C 13 51.600 0.20 . 1 . . . . A 79 ARG CA . 30611 1 104 . 1 . 1 79 79 ARG N N 15 130.158 0.20 . 1 . . . . A 79 ARG N . 30611 1 105 . 1 . 1 80 80 ARG H H 1 7.704 0.20 . 1 . . . . A 80 ARG H . 30611 1 106 . 1 . 1 80 80 ARG HA H 1 4.650 0.20 . 1 . . . . A 80 ARG HA . 30611 1 107 . 1 . 1 80 80 ARG HB2 H 1 1.920 0.20 . 2 . . . . A 80 ARG HB2 . 30611 1 108 . 1 . 1 80 80 ARG HB3 H 1 1.200 0.20 . 2 . . . . A 80 ARG HB3 . 30611 1 109 . 1 . 1 80 80 ARG HG2 H 1 1.200 0.20 . 1 . . . . A 80 ARG HG2 . 30611 1 110 . 1 . 1 80 80 ARG HG3 H 1 1.200 0.20 . 1 . . . . A 80 ARG HG3 . 30611 1 111 . 1 . 1 80 80 ARG HD2 H 1 3.172 0.20 . 2 . . . . A 80 ARG HD2 . 30611 1 112 . 1 . 1 80 80 ARG HD3 H 1 3.211 0.20 . 2 . . . . A 80 ARG HD3 . 30611 1 113 . 1 . 1 80 80 ARG CA C 13 56.600 0.20 . 1 . . . . A 80 ARG CA . 30611 1 114 . 1 . 1 80 80 ARG CB C 13 29.300 0.20 . 1 . . . . A 80 ARG CB . 30611 1 115 . 1 . 1 80 80 ARG N N 15 119.448 0.20 . 1 . . . . A 80 ARG N . 30611 1 116 . 1 . 1 81 81 GLU H H 1 8.835 0.02 . 1 . . . . A 81 GLU H . 30611 1 117 . 1 . 1 81 81 GLU CA C 13 58.800 0.20 . 1 . . . . A 81 GLU CA . 30611 1 118 . 1 . 1 81 81 GLU N N 15 122.885 0.20 . 1 . . . . A 81 GLU N . 30611 1 119 . 1 . 1 82 82 THR H H 1 8.535 0.02 . 1 . . . . A 82 THR H . 30611 1 120 . 1 . 1 82 82 THR HA H 1 4.730 0.02 . 1 . . . . A 82 THR HA . 30611 1 121 . 1 . 1 82 82 THR HB H 1 4.730 0.02 . 1 . . . . A 82 THR HB . 30611 1 122 . 1 . 1 82 82 THR HG21 H 1 1.150 0.02 . 1 . . . . A 82 THR HG21 . 30611 1 123 . 1 . 1 82 82 THR HG22 H 1 1.150 0.02 . 1 . . . . A 82 THR HG22 . 30611 1 124 . 1 . 1 82 82 THR HG23 H 1 1.150 0.02 . 1 . . . . A 82 THR HG23 . 30611 1 125 . 1 . 1 82 82 THR CA C 13 59.800 0.20 . 1 . . . . A 82 THR CA . 30611 1 126 . 1 . 1 82 82 THR N N 15 120.788 0.20 . 1 . . . . A 82 THR N . 30611 1 127 . 1 . 1 83 83 LEU H H 1 7.919 0.02 . 1 . . . . A 83 LEU H . 30611 1 128 . 1 . 1 83 83 LEU HA H 1 4.523 0.02 . 1 . . . . A 83 LEU HA . 30611 1 129 . 1 . 1 83 83 LEU HB2 H 1 1.560 0.02 . 1 . . . . A 83 LEU HB2 . 30611 1 130 . 1 . 1 83 83 LEU HB3 H 1 1.560 0.02 . 1 . . . . A 83 LEU HB3 . 30611 1 131 . 1 . 1 83 83 LEU HG H 1 1.560 0.02 . 1 . . . . A 83 LEU HG . 30611 1 132 . 1 . 1 83 83 LEU HD11 H 1 0.820 0.02 . 2 . . . . A 83 LEU HD11 . 30611 1 133 . 1 . 1 83 83 LEU HD12 H 1 0.820 0.02 . 2 . . . . A 83 LEU HD12 . 30611 1 134 . 1 . 1 83 83 LEU HD13 H 1 0.820 0.02 . 2 . . . . A 83 LEU HD13 . 30611 1 135 . 1 . 1 83 83 LEU HD21 H 1 0.880 0.02 . 2 . . . . A 83 LEU HD21 . 30611 1 136 . 1 . 1 83 83 LEU HD22 H 1 0.880 0.02 . 2 . . . . A 83 LEU HD22 . 30611 1 137 . 1 . 1 83 83 LEU HD23 H 1 0.880 0.02 . 2 . . . . A 83 LEU HD23 . 30611 1 138 . 1 . 1 83 83 LEU CA C 13 57.600 0.20 . 1 . . . . A 83 LEU CA . 30611 1 139 . 1 . 1 83 83 LEU CB C 13 39.300 0.20 . 1 . . . . A 83 LEU CB . 30611 1 140 . 1 . 1 83 83 LEU N N 15 130.158 0.20 . 1 . . . . A 83 LEU N . 30611 1 141 . 1 . 1 84 84 GLU H H 1 8.201 0.02 . 1 . . . . A 84 GLU H . 30611 1 142 . 1 . 1 84 84 GLU HA H 1 4.100 0.02 . 1 . . . . A 84 GLU HA . 30611 1 143 . 1 . 1 84 84 GLU HB2 H 1 2.000 0.02 . 2 . . . . A 84 GLU HB2 . 30611 1 144 . 1 . 1 84 84 GLU HB3 H 1 2.060 0.02 . 2 . . . . A 84 GLU HB3 . 30611 1 145 . 1 . 1 84 84 GLU HG2 H 1 2.310 0.02 . 2 . . . . A 84 GLU HG2 . 30611 1 146 . 1 . 1 84 84 GLU HG3 H 1 2.230 0.02 . 2 . . . . A 84 GLU HG3 . 30611 1 147 . 1 . 1 84 84 GLU CA C 13 57.600 0.20 . 1 . . . . A 84 GLU CA . 30611 1 148 . 1 . 1 84 84 GLU N N 15 117.019 0.20 . 1 . . . . A 84 GLU N . 30611 1 149 . 1 . 1 85 85 ASP H H 1 7.664 0.02 . 1 . . . . A 85 ASP H . 30611 1 150 . 1 . 1 85 85 ASP HA H 1 4.540 0.02 . 1 . . . . A 85 ASP HA . 30611 1 151 . 1 . 1 85 85 ASP HB2 H 1 2.480 0.02 . 2 . . . . A 85 ASP HB2 . 30611 1 152 . 1 . 1 85 85 ASP HB3 H 1 2.590 0.02 . 2 . . . . A 85 ASP HB3 . 30611 1 153 . 1 . 1 85 85 ASP CA C 13 55.100 0.20 . 1 . . . . A 85 ASP CA . 30611 1 154 . 1 . 1 85 85 ASP CB C 13 41.200 0.20 . 1 . . . . A 85 ASP CB . 30611 1 155 . 1 . 1 85 85 ASP N N 15 121.537 0.20 . 1 . . . . A 85 ASP N . 30611 1 156 . 1 . 1 86 86 ALA H H 1 7.535 0.02 . 1 . . . . A 86 ALA H . 30611 1 157 . 1 . 1 86 86 ALA HA H 1 4.060 0.02 . 1 . . . . A 86 ALA HA . 30611 1 158 . 1 . 1 86 86 ALA HB1 H 1 1.400 0.02 . 1 . . . . A 86 ALA HB1 . 30611 1 159 . 1 . 1 86 86 ALA HB2 H 1 1.400 0.02 . 1 . . . . A 86 ALA HB2 . 30611 1 160 . 1 . 1 86 86 ALA HB3 H 1 1.400 0.02 . 1 . . . . A 86 ALA HB3 . 30611 1 161 . 1 . 1 86 86 ALA CA C 13 54.600 0.20 . 1 . . . . A 86 ALA CA . 30611 1 162 . 1 . 1 86 86 ALA CB C 13 17.400 0.20 . 1 . . . . A 86 ALA CB . 30611 1 163 . 1 . 1 86 86 ALA N N 15 122.578 0.20 . 1 . . . . A 86 ALA N . 30611 1 164 . 1 . 1 87 87 VAL H H 1 8.478 0.02 . 1 . . . . A 87 VAL H . 30611 1 165 . 1 . 1 87 87 VAL HA H 1 4.451 0.02 . 1 . . . . A 87 VAL HA . 30611 1 166 . 1 . 1 87 87 VAL HB H 1 2.060 0.02 . 1 . . . . A 87 VAL HB . 30611 1 167 . 1 . 1 87 87 VAL HG11 H 1 0.910 0.02 . 1 . . . . A 87 VAL HG11 . 30611 1 168 . 1 . 1 87 87 VAL HG12 H 1 0.910 0.02 . 1 . . . . A 87 VAL HG12 . 30611 1 169 . 1 . 1 87 87 VAL HG13 H 1 0.910 0.02 . 1 . . . . A 87 VAL HG13 . 30611 1 170 . 1 . 1 87 87 VAL HG21 H 1 0.910 0.02 . 1 . . . . A 87 VAL HG21 . 30611 1 171 . 1 . 1 87 87 VAL HG22 H 1 0.910 0.02 . 1 . . . . A 87 VAL HG22 . 30611 1 172 . 1 . 1 87 87 VAL HG23 H 1 0.910 0.02 . 1 . . . . A 87 VAL HG23 . 30611 1 173 . 1 . 1 87 87 VAL CA C 13 56.400 0.20 . 1 . . . . A 87 VAL CA . 30611 1 174 . 1 . 1 87 87 VAL N N 15 128.089 0.20 . 1 . . . . A 87 VAL N . 30611 1 175 . 1 . 1 88 88 LYS H H 1 8.835 0.02 . 1 . . . . A 88 LYS H . 30611 1 176 . 1 . 1 88 88 LYS HA H 1 5.140 0.02 . 1 . . . . A 88 LYS HA . 30611 1 177 . 1 . 1 88 88 LYS HB2 H 1 2.060 0.02 . 1 . . . . A 88 LYS HB2 . 30611 1 178 . 1 . 1 88 88 LYS HB3 H 1 2.060 0.02 . 1 . . . . A 88 LYS HB3 . 30611 1 179 . 1 . 1 88 88 LYS HG2 H 1 1.440 0.02 . 2 . . . . A 88 LYS HG2 . 30611 1 180 . 1 . 1 88 88 LYS HG3 H 1 1.380 0.02 . 2 . . . . A 88 LYS HG3 . 30611 1 181 . 1 . 1 88 88 LYS HD2 H 1 1.660 0.02 . 1 . . . . A 88 LYS HD2 . 30611 1 182 . 1 . 1 88 88 LYS HD3 H 1 1.660 0.02 . 1 . . . . A 88 LYS HD3 . 30611 1 183 . 1 . 1 88 88 LYS HE2 H 1 2.970 0.02 . 1 . . . . A 88 LYS HE2 . 30611 1 184 . 1 . 1 88 88 LYS HE3 H 1 2.970 0.02 . 1 . . . . A 88 LYS HE3 . 30611 1 185 . 1 . 1 88 88 LYS CA C 13 57.500 0.20 . 1 . . . . A 88 LYS CA . 30611 1 186 . 1 . 1 88 88 LYS CB C 13 32.300 0.20 . 1 . . . . A 88 LYS CB . 30611 1 187 . 1 . 1 88 88 LYS N N 15 122.885 0.20 . 1 . . . . A 88 LYS N . 30611 1 188 . 1 . 1 89 89 HIS H H 1 7.348 0.02 . 1 . . . . A 89 HIS H . 30611 1 189 . 1 . 1 89 89 HIS CA C 13 55.500 0.20 . 1 . . . . A 89 HIS CA . 30611 1 190 . 1 . 1 89 89 HIS N N 15 117.703 0.20 . 1 . . . . A 89 HIS N . 30611 1 191 . 1 . 1 90 90 PRO HA H 1 4.410 0.02 . 1 . . . . A 90 PRO HA . 30611 1 192 . 1 . 1 90 90 PRO HB2 H 1 2.300 0.02 . 2 . . . . A 90 PRO HB2 . 30611 1 193 . 1 . 1 90 90 PRO HB3 H 1 1.930 0.02 . 2 . . . . A 90 PRO HB3 . 30611 1 194 . 1 . 1 90 90 PRO HG2 H 1 1.940 0.02 . 2 . . . . A 90 PRO HG2 . 30611 1 195 . 1 . 1 90 90 PRO HG3 H 1 2.030 0.02 . 2 . . . . A 90 PRO HG3 . 30611 1 196 . 1 . 1 90 90 PRO HD2 H 1 3.750 0.02 . 2 . . . . A 90 PRO HD2 . 30611 1 197 . 1 . 1 90 90 PRO HD3 H 1 3.630 0.02 . 2 . . . . A 90 PRO HD3 . 30611 1 198 . 1 . 1 90 90 PRO CA C 13 61.000 0.20 . 1 . . . . A 90 PRO CA . 30611 1 199 . 1 . 1 91 91 GLU H H 1 8.442 0.02 . 1 . . . . A 91 GLU H . 30611 1 200 . 1 . 1 91 91 GLU HA H 1 4.650 0.02 . 1 . . . . A 91 GLU HA . 30611 1 201 . 1 . 1 91 91 GLU HB2 H 1 2.080 0.02 . 1 . . . . A 91 GLU HB2 . 30611 1 202 . 1 . 1 91 91 GLU HB3 H 1 2.080 0.02 . 1 . . . . A 91 GLU HB3 . 30611 1 203 . 1 . 1 91 91 GLU HG2 H 1 2.240 0.02 . 1 . . . . A 91 GLU HG2 . 30611 1 204 . 1 . 1 91 91 GLU HG3 H 1 2.240 0.02 . 1 . . . . A 91 GLU HG3 . 30611 1 205 . 1 . 1 91 91 GLU CA C 13 55.800 0.20 . 1 . . . . A 91 GLU CA . 30611 1 206 . 1 . 1 91 91 GLU CB C 13 30.500 0.20 . 1 . . . . A 91 GLU CB . 30611 1 207 . 1 . 1 91 91 GLU N N 15 125.324 0.20 . 1 . . . . A 91 GLU N . 30611 1 208 . 1 . 1 92 92 LYS H H 1 8.466 0.02 . 1 . . . . A 92 LYS H . 30611 1 209 . 1 . 1 92 92 LYS HA H 1 4.020 0.02 . 1 . . . . A 92 LYS HA . 30611 1 210 . 1 . 1 92 92 LYS HB2 H 1 2.060 0.02 . 1 . . . . A 92 LYS HB2 . 30611 1 211 . 1 . 1 92 92 LYS HB3 H 1 2.060 0.02 . 1 . . . . A 92 LYS HB3 . 30611 1 212 . 1 . 1 92 92 LYS HG3 H 1 0.910 0.02 . 2 . . . . A 92 LYS HG3 . 30611 1 213 . 1 . 1 92 92 LYS HE2 H 1 2.820 0.02 . 1 . . . . A 92 LYS HE2 . 30611 1 214 . 1 . 1 92 92 LYS HE3 H 1 2.820 0.02 . 1 . . . . A 92 LYS HE3 . 30611 1 215 . 1 . 1 92 92 LYS CA C 13 56.400 0.20 . 1 . . . . A 92 LYS CA . 30611 1 216 . 1 . 1 92 92 LYS N N 15 125.771 0.20 . 1 . . . . A 92 LYS N . 30611 1 217 . 1 . 1 93 93 TYR H H 1 8.078 0.02 . 1 . . . . A 93 TYR H . 30611 1 218 . 1 . 1 93 93 TYR HA H 1 4.010 0.02 . 1 . . . . A 93 TYR HA . 30611 1 219 . 1 . 1 93 93 TYR CA C 13 55.900 0.20 . 1 . . . . A 93 TYR CA . 30611 1 220 . 1 . 1 93 93 TYR N N 15 108.309 0.20 . 1 . . . . A 93 TYR N . 30611 1 221 . 1 . 1 94 94 PRO HA H 1 4.360 0.02 . 1 . . . . A 94 PRO HA . 30611 1 222 . 1 . 1 94 94 PRO HB2 H 1 2.300 0.02 . 2 . . . . A 94 PRO HB2 . 30611 1 223 . 1 . 1 94 94 PRO HB3 H 1 1.890 0.02 . 2 . . . . A 94 PRO HB3 . 30611 1 224 . 1 . 1 94 94 PRO HG2 H 1 1.950 0.02 . 2 . . . . A 94 PRO HG2 . 30611 1 225 . 1 . 1 94 94 PRO HG3 H 1 2.030 0.02 . 2 . . . . A 94 PRO HG3 . 30611 1 226 . 1 . 1 94 94 PRO HD2 H 1 3.740 0.02 . 2 . . . . A 94 PRO HD2 . 30611 1 227 . 1 . 1 94 94 PRO HD3 H 1 3.660 0.02 . 2 . . . . A 94 PRO HD3 . 30611 1 228 . 1 . 1 94 94 PRO CA C 13 62.199 0.20 . 1 . . . . A 94 PRO CA . 30611 1 229 . 1 . 1 95 95 GLN H H 1 8.508 0.02 . 1 . . . . A 95 GLN H . 30611 1 230 . 1 . 1 95 95 GLN HA H 1 3.900 0.02 . 1 . . . . A 95 GLN HA . 30611 1 231 . 1 . 1 95 95 GLN HB2 H 1 1.995 0.02 . 2 . . . . A 95 GLN HB2 . 30611 1 232 . 1 . 1 95 95 GLN HB3 H 1 2.070 0.02 . 2 . . . . A 95 GLN HB3 . 30611 1 233 . 1 . 1 95 95 GLN HG2 H 1 2.400 0.02 . 2 . . . . A 95 GLN HG2 . 30611 1 234 . 1 . 1 95 95 GLN HG3 H 1 2.430 0.02 . 2 . . . . A 95 GLN HG3 . 30611 1 235 . 1 . 1 95 95 GLN CA C 13 55.805 0.20 . 1 . . . . A 95 GLN CA . 30611 1 236 . 1 . 1 95 95 GLN N N 15 121.532 0.20 . 1 . . . . A 95 GLN N . 30611 1 237 . 1 . 1 96 96 LEU H H 1 7.182 0.02 . 1 . . . . A 96 LEU H . 30611 1 238 . 1 . 1 96 96 LEU HA H 1 4.440 0.02 . 1 . . . . A 96 LEU HA . 30611 1 239 . 1 . 1 96 96 LEU HB2 H 1 1.860 0.02 . 1 . . . . A 96 LEU HB2 . 30611 1 240 . 1 . 1 96 96 LEU HB3 H 1 1.860 0.02 . 1 . . . . A 96 LEU HB3 . 30611 1 241 . 1 . 1 96 96 LEU HG H 1 1.860 0.02 . 1 . . . . A 96 LEU HG . 30611 1 242 . 1 . 1 96 96 LEU HD11 H 1 0.830 0.02 . 2 . . . . A 96 LEU HD11 . 30611 1 243 . 1 . 1 96 96 LEU HD12 H 1 0.830 0.02 . 2 . . . . A 96 LEU HD12 . 30611 1 244 . 1 . 1 96 96 LEU HD13 H 1 0.830 0.02 . 2 . . . . A 96 LEU HD13 . 30611 1 245 . 1 . 1 96 96 LEU HD21 H 1 0.880 0.02 . 2 . . . . A 96 LEU HD21 . 30611 1 246 . 1 . 1 96 96 LEU HD22 H 1 0.880 0.02 . 2 . . . . A 96 LEU HD22 . 30611 1 247 . 1 . 1 96 96 LEU HD23 H 1 0.880 0.02 . 2 . . . . A 96 LEU HD23 . 30611 1 248 . 1 . 1 96 96 LEU CA C 13 55.225 0.20 . 1 . . . . A 96 LEU CA . 30611 1 249 . 1 . 1 96 96 LEU CB C 13 44.600 0.20 . 1 . . . . A 96 LEU CB . 30611 1 250 . 1 . 1 96 96 LEU N N 15 116.790 0.20 . 1 . . . . A 96 LEU N . 30611 1 251 . 1 . 1 97 97 THR H H 1 8.185 0.02 . 1 . . . . A 97 THR H . 30611 1 252 . 1 . 1 97 97 THR HA H 1 4.730 0.02 . 1 . . . . A 97 THR HA . 30611 1 253 . 1 . 1 97 97 THR HB H 1 4.730 0.02 . 1 . . . . A 97 THR HB . 30611 1 254 . 1 . 1 97 97 THR HG21 H 1 1.450 0.02 . 1 . . . . A 97 THR HG21 . 30611 1 255 . 1 . 1 97 97 THR HG22 H 1 1.450 0.02 . 1 . . . . A 97 THR HG22 . 30611 1 256 . 1 . 1 97 97 THR HG23 H 1 1.450 0.02 . 1 . . . . A 97 THR HG23 . 30611 1 257 . 1 . 1 97 97 THR CA C 13 55.200 0.20 . 1 . . . . A 97 THR CA . 30611 1 258 . 1 . 1 97 97 THR N N 15 126.304 0.20 . 1 . . . . A 97 THR N . 30611 1 259 . 1 . 1 98 98 ILE H H 1 8.024 0.02 . 1 . . . . A 98 ILE H . 30611 1 260 . 1 . 1 98 98 ILE HA H 1 4.701 0.02 . 1 . . . . A 98 ILE HA . 30611 1 261 . 1 . 1 98 98 ILE HB H 1 1.820 0.02 . 1 . . . . A 98 ILE HB . 30611 1 262 . 1 . 1 98 98 ILE HG12 H 1 1.330 0.02 . 2 . . . . A 98 ILE HG12 . 30611 1 263 . 1 . 1 98 98 ILE HG13 H 1 1.060 0.02 . 2 . . . . A 98 ILE HG13 . 30611 1 264 . 1 . 1 98 98 ILE HG21 H 1 0.910 0.02 . 1 . . . . A 98 ILE HG21 . 30611 1 265 . 1 . 1 98 98 ILE HG22 H 1 0.910 0.02 . 1 . . . . A 98 ILE HG22 . 30611 1 266 . 1 . 1 98 98 ILE HG23 H 1 0.910 0.02 . 1 . . . . A 98 ILE HG23 . 30611 1 267 . 1 . 1 98 98 ILE HD11 H 1 0.820 0.02 . 1 . . . . A 98 ILE HD11 . 30611 1 268 . 1 . 1 98 98 ILE HD12 H 1 0.820 0.02 . 1 . . . . A 98 ILE HD12 . 30611 1 269 . 1 . 1 98 98 ILE HD13 H 1 0.820 0.02 . 1 . . . . A 98 ILE HD13 . 30611 1 270 . 1 . 1 98 98 ILE CA C 13 59.400 0.20 . 1 . . . . A 98 ILE CA . 30611 1 271 . 1 . 1 98 98 ILE N N 15 115.825 0.20 . 1 . . . . A 98 ILE N . 30611 1 272 . 1 . 1 99 99 ARG H H 1 8.206 0.02 . 1 . . . . A 99 ARG H . 30611 1 273 . 1 . 1 99 99 ARG HA H 1 4.870 0.02 . 1 . . . . A 99 ARG HA . 30611 1 274 . 1 . 1 99 99 ARG CA C 13 54.300 0.20 . 1 . . . . A 99 ARG CA . 30611 1 275 . 1 . 1 99 99 ARG N N 15 122.319 0.20 . 1 . . . . A 99 ARG N . 30611 1 276 . 1 . 1 100 100 VAL H H 1 8.968 0.02 . 1 . . . . A 100 VAL H . 30611 1 277 . 1 . 1 100 100 VAL HA H 1 4.120 0.02 . 1 . . . . A 100 VAL HA . 30611 1 278 . 1 . 1 100 100 VAL CA C 13 58.200 0.20 . 1 . . . . A 100 VAL CA . 30611 1 279 . 1 . 1 100 100 VAL N N 15 122.319 0.20 . 1 . . . . A 100 VAL N . 30611 1 280 . 1 . 1 101 101 SER H H 1 8.535 0.02 . 1 . . . . A 101 SER H . 30611 1 281 . 1 . 1 101 101 SER HA H 1 4.330 0.02 . 1 . . . . A 101 SER HA . 30611 1 282 . 1 . 1 101 101 SER HB2 H 1 3.690 0.02 . 2 . . . . A 101 SER HB2 . 30611 1 283 . 1 . 1 101 101 SER HB3 H 1 4.160 0.02 . 2 . . . . A 101 SER HB3 . 30611 1 284 . 1 . 1 101 101 SER CA C 13 56.700 0.20 . 1 . . . . A 101 SER CA . 30611 1 285 . 1 . 1 101 101 SER CB C 13 63.429 0.20 . 1 . . . . A 101 SER CB . 30611 1 286 . 1 . 1 101 101 SER N N 15 120.788 0.20 . 1 . . . . A 101 SER N . 30611 1 287 . 1 . 1 102 102 GLY H H 1 8.266 0.02 . 1 . . . . A 102 GLY H . 30611 1 288 . 1 . 1 102 102 GLY HA2 H 1 3.960 0.02 . 2 . . . . A 102 GLY HA2 . 30611 1 289 . 1 . 1 102 102 GLY HA3 H 1 3.698 0.02 . 2 . . . . A 102 GLY HA3 . 30611 1 290 . 1 . 1 102 102 GLY CA C 13 44.600 0.20 . 1 . . . . A 102 GLY CA . 30611 1 291 . 1 . 1 102 102 GLY N N 15 108.477 0.20 . 1 . . . . A 102 GLY N . 30611 1 292 . 1 . 1 103 103 TYR H H 1 7.030 0.02 . 1 . . . . A 103 TYR H . 30611 1 293 . 1 . 1 103 103 TYR HA H 1 4.592 0.02 . 1 . . . . A 103 TYR HA . 30611 1 294 . 1 . 1 103 103 TYR HB2 H 1 2.660 0.02 . 1 . . . . A 103 TYR HB2 . 30611 1 295 . 1 . 1 103 103 TYR HB3 H 1 2.660 0.02 . 1 . . . . A 103 TYR HB3 . 30611 1 296 . 1 . 1 103 103 TYR CA C 13 57.300 0.20 . 1 . . . . A 103 TYR CA . 30611 1 297 . 1 . 1 103 103 TYR N N 15 117.422 0.20 . 1 . . . . A 103 TYR N . 30611 1 298 . 1 . 1 104 104 ALA H H 1 7.570 0.02 . 1 . . . . A 104 ALA H . 30611 1 299 . 1 . 1 104 104 ALA CA C 13 51.400 0.20 . 1 . . . . A 104 ALA CA . 30611 1 300 . 1 . 1 104 104 ALA N N 15 115.973 0.20 . 1 . . . . A 104 ALA N . 30611 1 301 . 1 . 1 105 105 VAL H H 1 8.197 0.02 . 1 . . . . A 105 VAL H . 30611 1 302 . 1 . 1 105 105 VAL HA H 1 4.200 0.02 . 1 . . . . A 105 VAL HA . 30611 1 303 . 1 . 1 105 105 VAL HB H 1 2.090 0.02 . 1 . . . . A 105 VAL HB . 30611 1 304 . 1 . 1 105 105 VAL HG11 H 1 0.890 0.02 . 2 . . . . A 105 VAL HG11 . 30611 1 305 . 1 . 1 105 105 VAL HG12 H 1 0.890 0.02 . 2 . . . . A 105 VAL HG12 . 30611 1 306 . 1 . 1 105 105 VAL HG13 H 1 0.890 0.02 . 2 . . . . A 105 VAL HG13 . 30611 1 307 . 1 . 1 105 105 VAL HG21 H 1 0.940 0.02 . 2 . . . . A 105 VAL HG21 . 30611 1 308 . 1 . 1 105 105 VAL HG22 H 1 0.940 0.02 . 2 . . . . A 105 VAL HG22 . 30611 1 309 . 1 . 1 105 105 VAL HG23 H 1 0.940 0.02 . 2 . . . . A 105 VAL HG23 . 30611 1 310 . 1 . 1 105 105 VAL CA C 13 61.559 0.20 . 1 . . . . A 105 VAL CA . 30611 1 311 . 1 . 1 105 105 VAL N N 15 124.510 0.20 . 1 . . . . A 105 VAL N . 30611 1 312 . 1 . 1 106 106 ARG H H 1 8.968 0.02 . 1 . . . . A 106 ARG H . 30611 1 313 . 1 . 1 106 106 ARG HA H 1 4.480 0.02 . 1 . . . . A 106 ARG HA . 30611 1 314 . 1 . 1 106 106 ARG HB2 H 1 1.800 0.02 . 2 . . . . A 106 ARG HB2 . 30611 1 315 . 1 . 1 106 106 ARG HB3 H 1 1.940 0.02 . 2 . . . . A 106 ARG HB3 . 30611 1 316 . 1 . 1 106 106 ARG HG2 H 1 1.570 0.02 . 2 . . . . A 106 ARG HG2 . 30611 1 317 . 1 . 1 106 106 ARG HG3 H 1 1.610 0.02 . 2 . . . . A 106 ARG HG3 . 30611 1 318 . 1 . 1 106 106 ARG HD2 H 1 3.035 0.02 . 2 . . . . A 106 ARG HD2 . 30611 1 319 . 1 . 1 106 106 ARG HD3 H 1 3.001 0.02 . 2 . . . . A 106 ARG HD3 . 30611 1 320 . 1 . 1 106 106 ARG CA C 13 61.500 0.20 . 1 . . . . A 106 ARG CA . 30611 1 321 . 1 . 1 106 106 ARG N N 15 123.939 0.20 . 1 . . . . A 106 ARG N . 30611 1 322 . 1 . 1 107 107 PHE H H 1 8.097 0.02 . 1 . . . . A 107 PHE H . 30611 1 323 . 1 . 1 107 107 PHE HA H 1 4.140 0.02 . 1 . . . . A 107 PHE HA . 30611 1 324 . 1 . 1 107 107 PHE HB2 H 1 3.000 0.02 . 2 . . . . A 107 PHE HB2 . 30611 1 325 . 1 . 1 107 107 PHE HB3 H 1 3.100 0.02 . 2 . . . . A 107 PHE HB3 . 30611 1 326 . 1 . 1 107 107 PHE CA C 13 57.900 0.20 . 1 . . . . A 107 PHE CA . 30611 1 327 . 1 . 1 107 107 PHE N N 15 118.461 0.20 . 1 . . . . A 107 PHE N . 30611 1 328 . 1 . 1 108 108 ASN H H 1 7.536 0.02 . 1 . . . . A 108 ASN H . 30611 1 329 . 1 . 1 108 108 ASN HA H 1 4.660 0.02 . 1 . . . . A 108 ASN HA . 30611 1 330 . 1 . 1 108 108 ASN HB2 H 1 2.840 0.02 . 2 . . . . A 108 ASN HB2 . 30611 1 331 . 1 . 1 108 108 ASN HB3 H 1 2.800 0.02 . 2 . . . . A 108 ASN HB3 . 30611 1 332 . 1 . 1 108 108 ASN CA C 13 56.800 0.20 . 1 . . . . A 108 ASN CA . 30611 1 333 . 1 . 1 108 108 ASN N N 15 113.920 0.20 . 1 . . . . A 108 ASN N . 30611 1 334 . 1 . 1 109 109 SER H H 1 7.877 0.02 . 1 . . . . A 109 SER H . 30611 1 335 . 1 . 1 109 109 SER HA H 1 4.420 0.02 . 1 . . . . A 109 SER HA . 30611 1 336 . 1 . 1 109 109 SER HB2 H 1 3.890 0.02 . 2 . . . . A 109 SER HB2 . 30611 1 337 . 1 . 1 109 109 SER HB3 H 1 3.850 0.02 . 2 . . . . A 109 SER HB3 . 30611 1 338 . 1 . 1 109 109 SER CA C 13 58.396 0.20 . 1 . . . . A 109 SER CA . 30611 1 339 . 1 . 1 109 109 SER N N 15 121.971 0.20 . 1 . . . . A 109 SER N . 30611 1 340 . 1 . 1 110 110 LEU H H 1 7.989 0.02 . 1 . . . . A 110 LEU H . 30611 1 341 . 1 . 1 110 110 LEU HA H 1 3.690 0.02 . 1 . . . . A 110 LEU HA . 30611 1 342 . 1 . 1 110 110 LEU CA C 13 52.376 0.20 . 1 . . . . A 110 LEU CA . 30611 1 343 . 1 . 1 110 110 LEU N N 15 130.151 0.20 . 1 . . . . A 110 LEU N . 30611 1 344 . 1 . 1 111 111 THR H H 1 7.820 0.02 . 1 . . . . A 111 THR H . 30611 1 345 . 1 . 1 111 111 THR HA H 1 4.730 0.02 . 1 . . . . A 111 THR HA . 30611 1 346 . 1 . 1 111 111 THR HB H 1 4.730 0.02 . 1 . . . . A 111 THR HB . 30611 1 347 . 1 . 1 111 111 THR CA C 13 62.600 0.20 . 1 . . . . A 111 THR CA . 30611 1 348 . 1 . 1 111 111 THR N N 15 114.171 0.20 . 1 . . . . A 111 THR N . 30611 1 349 . 1 . 1 112 112 PRO HA H 1 4.423 0.02 . 1 . . . . A 112 PRO HA . 30611 1 350 . 1 . 1 112 112 PRO HB2 H 1 2.402 0.02 . 2 . . . . A 112 PRO HB2 . 30611 1 351 . 1 . 1 112 112 PRO HB3 H 1 1.890 0.02 . 2 . . . . A 112 PRO HB3 . 30611 1 352 . 1 . 1 112 112 PRO HG2 H 1 1.950 0.02 . 2 . . . . A 112 PRO HG2 . 30611 1 353 . 1 . 1 112 112 PRO HG3 H 1 2.040 0.02 . 2 . . . . A 112 PRO HG3 . 30611 1 354 . 1 . 1 112 112 PRO HD2 H 1 3.680 0.02 . 1 . . . . A 112 PRO HD2 . 30611 1 355 . 1 . 1 112 112 PRO HD3 H 1 3.680 0.02 . 1 . . . . A 112 PRO HD3 . 30611 1 356 . 1 . 1 112 112 PRO CA C 13 63.100 0.20 . 1 . . . . A 112 PRO CA . 30611 1 357 . 1 . 1 113 113 GLU H H 1 8.235 0.02 . 1 . . . . A 113 GLU H . 30611 1 358 . 1 . 1 113 113 GLU HA H 1 4.650 0.02 . 1 . . . . A 113 GLU HA . 30611 1 359 . 1 . 1 113 113 GLU HB2 H 1 2.080 0.02 . 2 . . . . A 113 GLU HB2 . 30611 1 360 . 1 . 1 113 113 GLU HB3 H 1 1.370 0.02 . 2 . . . . A 113 GLU HB3 . 30611 1 361 . 1 . 1 113 113 GLU HG2 H 1 2.240 0.02 . 1 . . . . A 113 GLU HG2 . 30611 1 362 . 1 . 1 113 113 GLU HG3 H 1 2.240 0.02 . 1 . . . . A 113 GLU HG3 . 30611 1 363 . 1 . 1 113 113 GLU CA C 13 62.200 0.20 . 1 . . . . A 113 GLU CA . 30611 1 364 . 1 . 1 113 113 GLU CB C 13 30.000 0.20 . 1 . . . . A 113 GLU CB . 30611 1 365 . 1 . 1 113 113 GLU N N 15 122.536 0.20 . 1 . . . . A 113 GLU N . 30611 1 366 . 1 . 1 114 114 GLN H H 1 8.599 0.02 . 1 . . . . A 114 GLN H . 30611 1 367 . 1 . 1 114 114 GLN HA H 1 4.210 0.02 . 1 . . . . A 114 GLN HA . 30611 1 368 . 1 . 1 114 114 GLN HB2 H 1 2.250 0.02 . 2 . . . . A 114 GLN HB2 . 30611 1 369 . 1 . 1 114 114 GLN HB3 H 1 2.100 0.02 . 2 . . . . A 114 GLN HB3 . 30611 1 370 . 1 . 1 114 114 GLN HG2 H 1 2.090 0.02 . 2 . . . . A 114 GLN HG2 . 30611 1 371 . 1 . 1 114 114 GLN HG3 H 1 2.100 0.02 . 2 . . . . A 114 GLN HG3 . 30611 1 372 . 1 . 1 114 114 GLN CA C 13 54.300 0.20 . 1 . . . . A 114 GLN CA . 30611 1 373 . 1 . 1 114 114 GLN N N 15 119.557 0.20 . 1 . . . . A 114 GLN N . 30611 1 374 . 1 . 1 115 115 GLN H H 1 7.704 0.02 . 1 . . . . A 115 GLN H . 30611 1 375 . 1 . 1 115 115 GLN HA H 1 4.160 0.02 . 1 . . . . A 115 GLN HA . 30611 1 376 . 1 . 1 115 115 GLN HB2 H 1 2.030 0.02 . 2 . . . . A 115 GLN HB2 . 30611 1 377 . 1 . 1 115 115 GLN HB3 H 1 2.010 0.02 . 2 . . . . A 115 GLN HB3 . 30611 1 378 . 1 . 1 115 115 GLN HG2 H 1 2.350 0.02 . 2 . . . . A 115 GLN HG2 . 30611 1 379 . 1 . 1 115 115 GLN HG3 H 1 2.430 0.02 . 2 . . . . A 115 GLN HG3 . 30611 1 380 . 1 . 1 115 115 GLN CA C 13 55.700 0.20 . 1 . . . . A 115 GLN CA . 30611 1 381 . 1 . 1 115 115 GLN N N 15 119.448 0.20 . 1 . . . . A 115 GLN N . 30611 1 382 . 1 . 1 116 116 ARG H H 1 8.968 0.02 . 1 . . . . A 116 ARG H . 30611 1 383 . 1 . 1 116 116 ARG HA H 1 4.360 0.02 . 1 . . . . A 116 ARG HA . 30611 1 384 . 1 . 1 116 116 ARG HB2 H 1 1.840 0.02 . 2 . . . . A 116 ARG HB2 . 30611 1 385 . 1 . 1 116 116 ARG HB3 H 1 1.930 0.02 . 2 . . . . A 116 ARG HB3 . 30611 1 386 . 1 . 1 116 116 ARG HG2 H 1 1.630 0.02 . 2 . . . . A 116 ARG HG2 . 30611 1 387 . 1 . 1 116 116 ARG HG3 H 1 1.230 0.02 . 2 . . . . A 116 ARG HG3 . 30611 1 388 . 1 . 1 116 116 ARG HD2 H 1 3.210 0.02 . 1 . . . . A 116 ARG HD2 . 30611 1 389 . 1 . 1 116 116 ARG HD3 H 1 3.012 0.02 . 1 . . . . A 116 ARG HD3 . 30611 1 390 . 1 . 1 116 116 ARG CA C 13 57.047 0.20 . 1 . . . . A 116 ARG CA . 30611 1 391 . 1 . 1 116 116 ARG N N 15 123.939 0.20 . 1 . . . . A 116 ARG N . 30611 1 392 . 1 . 1 117 117 ASP H H 1 7.429 0.02 . 1 . . . . A 117 ASP H . 30611 1 393 . 1 . 1 117 117 ASP HA H 1 4.590 0.02 . 1 . . . . A 117 ASP HA . 30611 1 394 . 1 . 1 117 117 ASP HB2 H 1 2.640 0.02 . 2 . . . . A 117 ASP HB2 . 30611 1 395 . 1 . 1 117 117 ASP HB3 H 1 2.690 0.02 . 2 . . . . A 117 ASP HB3 . 30611 1 396 . 1 . 1 117 117 ASP CA C 13 55.000 0.20 . 1 . . . . A 117 ASP CA . 30611 1 397 . 1 . 1 117 117 ASP CB C 13 42.100 0.20 . 1 . . . . A 117 ASP CB . 30611 1 398 . 1 . 1 117 117 ASP N N 15 117.195 0.20 . 1 . . . . A 117 ASP N . 30611 1 399 . 1 . 1 118 118 VAL H H 1 7.919 0.02 . 1 . . . . A 118 VAL H . 30611 1 400 . 1 . 1 118 118 VAL HA H 1 4.638 0.02 . 1 . . . . A 118 VAL HA . 30611 1 401 . 1 . 1 118 118 VAL HB H 1 2.070 0.02 . 1 . . . . A 118 VAL HB . 30611 1 402 . 1 . 1 118 118 VAL HG11 H 1 0.900 0.02 . 1 . . . . A 118 VAL HG11 . 30611 1 403 . 1 . 1 118 118 VAL HG12 H 1 0.900 0.02 . 1 . . . . A 118 VAL HG12 . 30611 1 404 . 1 . 1 118 118 VAL HG13 H 1 0.900 0.02 . 1 . . . . A 118 VAL HG13 . 30611 1 405 . 1 . 1 118 118 VAL HG21 H 1 0.900 0.02 . 1 . . . . A 118 VAL HG21 . 30611 1 406 . 1 . 1 118 118 VAL HG22 H 1 0.900 0.02 . 1 . . . . A 118 VAL HG22 . 30611 1 407 . 1 . 1 118 118 VAL HG23 H 1 0.900 0.02 . 1 . . . . A 118 VAL HG23 . 30611 1 408 . 1 . 1 118 118 VAL CA C 13 58.200 0.20 . 1 . . . . A 118 VAL CA . 30611 1 409 . 1 . 1 118 118 VAL N N 15 130.158 0.20 . 1 . . . . A 118 VAL N . 30611 1 410 . 1 . 1 119 119 ILE H H 1 8.117 0.02 . 1 . . . . A 119 ILE H . 30611 1 411 . 1 . 1 119 119 ILE HA H 1 4.334 0.02 . 1 . . . . A 119 ILE HA . 30611 1 412 . 1 . 1 119 119 ILE HB H 1 1.880 0.02 . 1 . . . . A 119 ILE HB . 30611 1 413 . 1 . 1 119 119 ILE HG12 H 1 1.320 0.02 . 2 . . . . A 119 ILE HG12 . 30611 1 414 . 1 . 1 119 119 ILE HG13 H 1 1.040 0.02 . 2 . . . . A 119 ILE HG13 . 30611 1 415 . 1 . 1 119 119 ILE HG21 H 1 0.912 0.02 . 1 . . . . A 119 ILE HG21 . 30611 1 416 . 1 . 1 119 119 ILE HG22 H 1 0.912 0.02 . 1 . . . . A 119 ILE HG22 . 30611 1 417 . 1 . 1 119 119 ILE HG23 H 1 0.912 0.02 . 1 . . . . A 119 ILE HG23 . 30611 1 418 . 1 . 1 119 119 ILE HD11 H 1 0.825 0.02 . 1 . . . . A 119 ILE HD11 . 30611 1 419 . 1 . 1 119 119 ILE HD12 H 1 0.825 0.02 . 1 . . . . A 119 ILE HD12 . 30611 1 420 . 1 . 1 119 119 ILE HD13 H 1 0.825 0.02 . 1 . . . . A 119 ILE HD13 . 30611 1 421 . 1 . 1 119 119 ILE CA C 13 62.500 0.20 . 1 . . . . A 119 ILE CA . 30611 1 422 . 1 . 1 119 119 ILE CB C 13 41.802 0.20 . 1 . . . . A 119 ILE CB . 30611 1 423 . 1 . 1 119 119 ILE N N 15 124.303 0.20 . 1 . . . . A 119 ILE N . 30611 1 424 . 1 . 1 120 120 ALA H H 1 8.881 0.02 . 1 . . . . A 120 ALA H . 30611 1 425 . 1 . 1 120 120 ALA HA H 1 4.170 0.02 . 1 . . . . A 120 ALA HA . 30611 1 426 . 1 . 1 120 120 ALA HB1 H 1 1.400 0.02 . 1 . . . . A 120 ALA HB1 . 30611 1 427 . 1 . 1 120 120 ALA HB2 H 1 1.400 0.02 . 1 . . . . A 120 ALA HB2 . 30611 1 428 . 1 . 1 120 120 ALA HB3 H 1 1.400 0.02 . 1 . . . . A 120 ALA HB3 . 30611 1 429 . 1 . 1 120 120 ALA CA C 13 52.538 0.20 . 1 . . . . A 120 ALA CA . 30611 1 430 . 1 . 1 120 120 ALA CB C 13 18.200 0.20 . 1 . . . . A 120 ALA CB . 30611 1 431 . 1 . 1 120 120 ALA N N 15 120.071 0.20 . 1 . . . . A 120 ALA N . 30611 1 432 . 1 . 1 121 121 ARG H H 1 8.266 0.02 . 1 . . . . A 121 ARG H . 30611 1 433 . 1 . 1 121 121 ARG HA H 1 4.468 0.02 . 1 . . . . A 121 ARG HA . 30611 1 434 . 1 . 1 121 121 ARG HB2 H 1 1.800 0.02 . 2 . . . . A 121 ARG HB2 . 30611 1 435 . 1 . 1 121 121 ARG HB3 H 1 1.940 0.02 . 2 . . . . A 121 ARG HB3 . 30611 1 436 . 1 . 1 121 121 ARG HG2 H 1 1.630 0.02 . 2 . . . . A 121 ARG HG2 . 30611 1 437 . 1 . 1 121 121 ARG HG3 H 1 1.610 0.02 . 2 . . . . A 121 ARG HG3 . 30611 1 438 . 1 . 1 121 121 ARG HD2 H 1 3.062 0.02 . 2 . . . . A 121 ARG HD2 . 30611 1 439 . 1 . 1 121 121 ARG HD3 H 1 3.100 0.02 . 2 . . . . A 121 ARG HD3 . 30611 1 440 . 1 . 1 121 121 ARG CB C 13 31.500 0.20 . 1 . . . . A 121 ARG CB . 30611 1 441 . 1 . 1 121 121 ARG N N 15 123.981 0.20 . 1 . . . . A 121 ARG N . 30611 1 442 . 1 . 1 122 122 THR H H 1 8.328 0.02 . 1 . . . . A 122 THR H . 30611 1 443 . 1 . 1 122 122 THR HA H 1 4.330 0.02 . 1 . . . . A 122 THR HA . 30611 1 444 . 1 . 1 122 122 THR HB H 1 4.110 0.02 . 1 . . . . A 122 THR HB . 30611 1 445 . 1 . 1 122 122 THR HG21 H 1 1.190 0.02 . 1 . . . . A 122 THR HG21 . 30611 1 446 . 1 . 1 122 122 THR HG22 H 1 1.190 0.02 . 1 . . . . A 122 THR HG22 . 30611 1 447 . 1 . 1 122 122 THR HG23 H 1 1.190 0.02 . 1 . . . . A 122 THR HG23 . 30611 1 448 . 1 . 1 122 122 THR CA C 13 65.800 0.20 . 1 . . . . A 122 THR CA . 30611 1 449 . 1 . 1 122 122 THR N N 15 123.303 0.20 . 1 . . . . A 122 THR N . 30611 1 450 . 1 . 1 123 123 PHE H H 1 8.024 0.02 . 1 . . . . A 123 PHE H . 30611 1 451 . 1 . 1 123 123 PHE HA H 1 4.450 0.02 . 1 . . . . A 123 PHE HA . 30611 1 452 . 1 . 1 123 123 PHE HB2 H 1 3.150 0.02 . 2 . . . . A 123 PHE HB2 . 30611 1 453 . 1 . 1 123 123 PHE HB3 H 1 3.020 0.02 . 2 . . . . A 123 PHE HB3 . 30611 1 454 . 1 . 1 123 123 PHE CA C 13 55.700 0.20 . 1 . . . . A 123 PHE CA . 30611 1 455 . 1 . 1 123 123 PHE N N 15 115.825 0.20 . 1 . . . . A 123 PHE N . 30611 1 456 . 1 . 1 124 124 THR H H 1 8.243 0.02 . 1 . . . . A 124 THR H . 30611 1 457 . 1 . 1 124 124 THR HA H 1 4.730 0.02 . 1 . . . . A 124 THR HA . 30611 1 458 . 1 . 1 124 124 THR HB H 1 4.150 0.02 . 1 . . . . A 124 THR HB . 30611 1 459 . 1 . 1 124 124 THR HG21 H 1 1.181 0.02 . 1 . . . . A 124 THR HG21 . 30611 1 460 . 1 . 1 124 124 THR HG22 H 1 1.181 0.02 . 1 . . . . A 124 THR HG22 . 30611 1 461 . 1 . 1 124 124 THR HG23 H 1 1.181 0.02 . 1 . . . . A 124 THR HG23 . 30611 1 462 . 1 . 1 124 124 THR CA C 13 61.861 0.20 . 1 . . . . A 124 THR CA . 30611 1 463 . 1 . 1 124 124 THR N N 15 105.568 0.20 . 1 . . . . A 124 THR N . 30611 1 464 . 1 . 1 125 125 GLU H H 1 8.235 0.02 . 1 . . . . A 125 GLU H . 30611 1 465 . 1 . 1 125 125 GLU HA H 1 4.870 0.02 . 1 . . . . A 125 GLU HA . 30611 1 466 . 1 . 1 125 125 GLU HB2 H 1 2.042 0.02 . 2 . . . . A 125 GLU HB2 . 30611 1 467 . 1 . 1 125 125 GLU HB3 H 1 2.100 0.02 . 2 . . . . A 125 GLU HB3 . 30611 1 468 . 1 . 1 125 125 GLU HG2 H 1 2.283 0.02 . 2 . . . . A 125 GLU HG2 . 30611 1 469 . 1 . 1 125 125 GLU HG3 H 1 2.230 0.02 . 2 . . . . A 125 GLU HG3 . 30611 1 470 . 1 . 1 125 125 GLU CA C 13 59.700 0.20 . 1 . . . . A 125 GLU CA . 30611 1 471 . 1 . 1 125 125 GLU CB C 13 30.611 0.20 . 1 . . . . A 125 GLU CB . 30611 1 472 . 1 . 1 125 125 GLU N N 15 122.536 0.20 . 1 . . . . A 125 GLU N . 30611 1 473 . 1 . 1 126 126 SER H H 1 7.919 0.02 . 1 . . . . A 126 SER H . 30611 1 474 . 1 . 1 126 126 SER HA H 1 4.420 0.02 . 1 . . . . A 126 SER HA . 30611 1 475 . 1 . 1 126 126 SER HB2 H 1 3.850 0.02 . 2 . . . . A 126 SER HB2 . 30611 1 476 . 1 . 1 126 126 SER HB3 H 1 3.880 0.02 . 2 . . . . A 126 SER HB3 . 30611 1 477 . 1 . 1 126 126 SER CA C 13 56.900 0.20 . 1 . . . . A 126 SER CA . 30611 1 478 . 1 . 1 126 126 SER CB C 13 63.413 0.20 . 1 . . . . A 126 SER CB . 30611 1 479 . 1 . 1 126 126 SER N N 15 130.158 0.20 . 1 . . . . A 126 SER N . 30611 1 480 . 1 . 1 127 127 LEU H H 1 8.270 0.02 . 1 . . . . A 127 LEU H . 30611 1 481 . 1 . 1 127 127 LEU CA C 13 56.905 0.20 . 1 . . . . A 127 LEU CA . 30611 1 482 . 1 . 1 127 127 LEU N N 15 114.531 0.20 . 1 . . . . A 127 LEU N . 30611 1 stop_ save_