data_36111 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36111 _Entry.Title ; Solution structure of yeast Fra2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-03 _Entry.Accession_date 2017-09-25 _Entry.Last_release_date 2017-09-25 _Entry.Original_release_date 2017-09-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _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 Y. Tang Y. J. . . 36111 2 C. Chi C. B. . . 36111 3 J. Zhang J. H. . . 36111 4 Y. Dai Y. N. . . 36111 5 M. Abdalla M. . . . 36111 6 Y. Chen Y. X. . . 36111 7 C. Zhou C. Z. . . 36111 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ELECTRON TRANSPORT' . 36111 'Fe metabolism' . 36111 'Fe-S cluster' . 36111 'electron flow' . 36111 'oxidative stress' . 36111 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36111 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 254 36111 '15N chemical shifts' 76 36111 '1H chemical shifts' 539 36111 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 . . 2018-03-26 . original BMRB . 36111 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5Y4B 'BMRB Entry Tracking System' 36111 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36111 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29524511 _Citation.Full_citation . _Citation.Title ; Structural and Biochemical Insights into the Multiple Functions of Yeast Grx3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 2836 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 30110 _Citation.Page_last 30114 _Citation.Year 2018 _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 C. Chi C. B. . . 36111 1 2 Y. Tang Y. J. . . 36111 1 3 J. Zhang J. H. . . 36111 1 4 Y. Dai Y. N. . . 36111 1 5 M. Abdalla M. . . . 36111 1 6 Y. Chen Y. X. . . 36111 1 7 C. Zhou C. Z. . . 36111 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36111 _Assembly.ID 1 _Assembly.Name 'BolA-like protein 2' _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 . . . . . . 36111 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36111 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'BolA-like protein 2' _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 ; MPVTEQGLRERIESAIPQVY HIIVTDLSYGCGQSFDIVVV SDFFQGKSKLMRSRAVNKAV KEELQEIHAFSCKCYTEEEW SKIVVLEHHHHHH ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'UNP RESIDUES 36-120' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10810.320 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Altered inheritance rate of mitochondria protein 15' na 36111 1 'Fe repressor of activation 2' na 36111 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 36 MET . 36111 1 2 37 PRO . 36111 1 3 38 VAL . 36111 1 4 39 THR . 36111 1 5 40 GLU . 36111 1 6 41 GLN . 36111 1 7 42 GLY . 36111 1 8 43 LEU . 36111 1 9 44 ARG . 36111 1 10 45 GLU . 36111 1 11 46 ARG . 36111 1 12 47 ILE . 36111 1 13 48 GLU . 36111 1 14 49 SER . 36111 1 15 50 ALA . 36111 1 16 51 ILE . 36111 1 17 52 PRO . 36111 1 18 53 GLN . 36111 1 19 54 VAL . 36111 1 20 55 TYR . 36111 1 21 56 HIS . 36111 1 22 57 ILE . 36111 1 23 58 ILE . 36111 1 24 59 VAL . 36111 1 25 60 THR . 36111 1 26 61 ASP . 36111 1 27 62 LEU . 36111 1 28 63 SER . 36111 1 29 64 TYR . 36111 1 30 65 GLY . 36111 1 31 66 CYS . 36111 1 32 67 GLY . 36111 1 33 68 GLN . 36111 1 34 69 SER . 36111 1 35 70 PHE . 36111 1 36 71 ASP . 36111 1 37 72 ILE . 36111 1 38 73 VAL . 36111 1 39 74 VAL . 36111 1 40 75 VAL . 36111 1 41 76 SER . 36111 1 42 77 ASP . 36111 1 43 78 PHE . 36111 1 44 79 PHE . 36111 1 45 80 GLN . 36111 1 46 81 GLY . 36111 1 47 82 LYS . 36111 1 48 83 SER . 36111 1 49 84 LYS . 36111 1 50 85 LEU . 36111 1 51 86 MET . 36111 1 52 87 ARG . 36111 1 53 88 SER . 36111 1 54 89 ARG . 36111 1 55 90 ALA . 36111 1 56 91 VAL . 36111 1 57 92 ASN . 36111 1 58 93 LYS . 36111 1 59 94 ALA . 36111 1 60 95 VAL . 36111 1 61 96 LYS . 36111 1 62 97 GLU . 36111 1 63 98 GLU . 36111 1 64 99 LEU . 36111 1 65 100 GLN . 36111 1 66 101 GLU . 36111 1 67 102 ILE . 36111 1 68 103 HIS . 36111 1 69 104 ALA . 36111 1 70 105 PHE . 36111 1 71 106 SER . 36111 1 72 107 CYS . 36111 1 73 108 LYS . 36111 1 74 109 CYS . 36111 1 75 110 TYR . 36111 1 76 111 THR . 36111 1 77 112 GLU . 36111 1 78 113 GLU . 36111 1 79 114 GLU . 36111 1 80 115 TRP . 36111 1 81 116 SER . 36111 1 82 117 LYS . 36111 1 83 118 ILE . 36111 1 84 119 VAL . 36111 1 85 120 VAL . 36111 1 86 121 LEU . 36111 1 87 122 GLU . 36111 1 88 123 HIS . 36111 1 89 124 HIS . 36111 1 90 125 HIS . 36111 1 91 126 HIS . 36111 1 92 127 HIS . 36111 1 93 128 HIS . 36111 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 36111 1 . PRO 2 2 36111 1 . VAL 3 3 36111 1 . THR 4 4 36111 1 . GLU 5 5 36111 1 . GLN 6 6 36111 1 . GLY 7 7 36111 1 . LEU 8 8 36111 1 . ARG 9 9 36111 1 . GLU 10 10 36111 1 . ARG 11 11 36111 1 . ILE 12 12 36111 1 . GLU 13 13 36111 1 . SER 14 14 36111 1 . ALA 15 15 36111 1 . ILE 16 16 36111 1 . PRO 17 17 36111 1 . GLN 18 18 36111 1 . VAL 19 19 36111 1 . TYR 20 20 36111 1 . HIS 21 21 36111 1 . ILE 22 22 36111 1 . ILE 23 23 36111 1 . VAL 24 24 36111 1 . THR 25 25 36111 1 . ASP 26 26 36111 1 . LEU 27 27 36111 1 . SER 28 28 36111 1 . TYR 29 29 36111 1 . GLY 30 30 36111 1 . CYS 31 31 36111 1 . GLY 32 32 36111 1 . GLN 33 33 36111 1 . SER 34 34 36111 1 . PHE 35 35 36111 1 . ASP 36 36 36111 1 . ILE 37 37 36111 1 . VAL 38 38 36111 1 . VAL 39 39 36111 1 . VAL 40 40 36111 1 . SER 41 41 36111 1 . ASP 42 42 36111 1 . PHE 43 43 36111 1 . PHE 44 44 36111 1 . GLN 45 45 36111 1 . GLY 46 46 36111 1 . LYS 47 47 36111 1 . SER 48 48 36111 1 . LYS 49 49 36111 1 . LEU 50 50 36111 1 . MET 51 51 36111 1 . ARG 52 52 36111 1 . SER 53 53 36111 1 . ARG 54 54 36111 1 . ALA 55 55 36111 1 . VAL 56 56 36111 1 . ASN 57 57 36111 1 . LYS 58 58 36111 1 . ALA 59 59 36111 1 . VAL 60 60 36111 1 . LYS 61 61 36111 1 . GLU 62 62 36111 1 . GLU 63 63 36111 1 . LEU 64 64 36111 1 . GLN 65 65 36111 1 . GLU 66 66 36111 1 . ILE 67 67 36111 1 . HIS 68 68 36111 1 . ALA 69 69 36111 1 . PHE 70 70 36111 1 . SER 71 71 36111 1 . CYS 72 72 36111 1 . LYS 73 73 36111 1 . CYS 74 74 36111 1 . TYR 75 75 36111 1 . THR 76 76 36111 1 . GLU 77 77 36111 1 . GLU 78 78 36111 1 . GLU 79 79 36111 1 . TRP 80 80 36111 1 . SER 81 81 36111 1 . LYS 82 82 36111 1 . ILE 83 83 36111 1 . VAL 84 84 36111 1 . VAL 85 85 36111 1 . LEU 86 86 36111 1 . GLU 87 87 36111 1 . HIS 88 88 36111 1 . HIS 89 89 36111 1 . HIS 90 90 36111 1 . HIS 91 91 36111 1 . HIS 92 92 36111 1 . HIS 93 93 36111 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 36111 _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 . 559292 organism . 'Saccharomyces cerevisiae (strain ATCC 204508 / S288c)' "Baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' . . . . . . . . . . 'BOL2, AIM15, FRA2, YGL220W' . 36111 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 36111 _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 . . . . . . . . . . 36111 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36111 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM 15N,13C_labelled Fra2, 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 Fra2 '[U-13C; U-15N]' . . 1 $entity_1 . protein 0.8 . . mM . . . . 36111 1 2 NaCl 'natural abundance' . . . . . salt 150 . . mM . . . . 36111 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36111 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36111 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36111 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM 15N,13C_labelled Fra2, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Fra2 '[U-13C; U-15N]' . . 1 $entity_1 . protein 0.8 . . mM . . . . 36111 2 2 NaCl 'natural abundance' . . . . . salt 150 . . mM . . . . 36111 2 3 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36111 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 36111 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 36111 1 pH 8.0 . pH 36111 1 pressure 1 . atm 36111 1 temperature 303 . K 36111 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36111 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _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' . . 36111 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 36111 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36111 _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' . . 36111 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36111 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36111 _Software.ID 3 _Software.Type . _Software.Name ProcheckNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 36111 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36111 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36111 _Software.ID 4 _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 . . 36111 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36111 4 'peak picking' 36111 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36111 _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' . . 36111 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36111 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 36111 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36111 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DMX . 600 . . . 36111 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 36111 _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 15N-1H HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 5 '3D CBCANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 6 '3D (H)C(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 7 '3D HBHA(CBCA)-(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 8 '3D H(C)(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 9 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36111 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 36111 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36111 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36111 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36111 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 36111 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 15N-1H HSQC' 1 $sample_1 isotropic 36111 1 2 '3D HNCO' 1 $sample_1 isotropic 36111 1 3 '3D HN(CA)CO' 1 $sample_1 isotropic 36111 1 4 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36111 1 5 '3D CBCANH' 1 $sample_1 isotropic 36111 1 6 '3D (H)C(CO)NH-TOCSY' 1 $sample_1 isotropic 36111 1 7 '3D HBHA(CBCA)-(CO)NH' 1 $sample_1 isotropic 36111 1 8 '3D H(C)(CO)NH-TOCSY' 1 $sample_1 isotropic 36111 1 9 '3D HCCH-COSY' 2 $sample_2 isotropic 36111 1 10 '3D HCCH-TOCSY' 2 $sample_2 isotropic 36111 1 11 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36111 1 12 '3D 1H-13C NOESY' 2 $sample_2 isotropic 36111 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO HA H 1 4.443 0.011 . . . . . . A 37 PRO HA . 36111 1 2 . 1 1 2 2 PRO HB2 H 1 2.267 0.003 . . . . . . A 37 PRO HB2 . 36111 1 3 . 1 1 2 2 PRO HB3 H 1 1.827 0.015 . . . . . . A 37 PRO HB3 . 36111 1 4 . 1 1 2 2 PRO HG2 H 1 2.018 0.009 . . . . . . A 37 PRO HG2 . 36111 1 5 . 1 1 2 2 PRO HG3 H 1 2.018 0.009 . . . . . . A 37 PRO HG3 . 36111 1 6 . 1 1 2 2 PRO HD2 H 1 3.839 0.013 . . . . . . A 37 PRO HD2 . 36111 1 7 . 1 1 2 2 PRO HD3 H 1 3.710 0.017 . . . . . . A 37 PRO HD3 . 36111 1 8 . 1 1 2 2 PRO CA C 13 63.081 0.050 . . . . . . A 37 PRO CA . 36111 1 9 . 1 1 2 2 PRO CB C 13 32.028 0.144 . . . . . . A 37 PRO CB . 36111 1 10 . 1 1 2 2 PRO CG C 13 27.437 0.017 . . . . . . A 37 PRO CG . 36111 1 11 . 1 1 2 2 PRO CD C 13 50.677 0.015 . . . . . . A 37 PRO CD . 36111 1 12 . 1 1 3 3 VAL H H 1 8.610 0.004 . . . . . . A 38 VAL H . 36111 1 13 . 1 1 3 3 VAL HA H 1 4.100 0.021 . . . . . . A 38 VAL HA . 36111 1 14 . 1 1 3 3 VAL HB H 1 2.034 0.014 . . . . . . A 38 VAL HB . 36111 1 15 . 1 1 3 3 VAL HG11 H 1 0.980 0.014 . . . . . . A 38 VAL HG11 . 36111 1 16 . 1 1 3 3 VAL HG12 H 1 0.980 0.014 . . . . . . A 38 VAL HG12 . 36111 1 17 . 1 1 3 3 VAL HG13 H 1 0.980 0.014 . . . . . . A 38 VAL HG13 . 36111 1 18 . 1 1 3 3 VAL HG21 H 1 0.678 0.022 . . . . . . A 38 VAL HG21 . 36111 1 19 . 1 1 3 3 VAL HG22 H 1 0.678 0.022 . . . . . . A 38 VAL HG22 . 36111 1 20 . 1 1 3 3 VAL HG23 H 1 0.678 0.022 . . . . . . A 38 VAL HG23 . 36111 1 21 . 1 1 3 3 VAL CA C 13 62.597 0.075 . . . . . . A 38 VAL CA . 36111 1 22 . 1 1 3 3 VAL CB C 13 32.113 0.214 . . . . . . A 38 VAL CB . 36111 1 23 . 1 1 3 3 VAL CG1 C 13 22.195 0.124 . . . . . . A 38 VAL CG1 . 36111 1 24 . 1 1 3 3 VAL CG2 C 13 22.195 0.124 . . . . . . A 38 VAL CG2 . 36111 1 25 . 1 1 3 3 VAL N N 15 124.018 0.047 . . . . . . A 38 VAL N . 36111 1 26 . 1 1 4 4 THR H H 1 8.082 0.010 . . . . . . A 39 THR H . 36111 1 27 . 1 1 4 4 THR HA H 1 4.835 0.023 . . . . . . A 39 THR HA . 36111 1 28 . 1 1 4 4 THR HB H 1 4.621 0.014 . . . . . . A 39 THR HB . 36111 1 29 . 1 1 4 4 THR HG21 H 1 1.209 0.020 . . . . . . A 39 THR HG21 . 36111 1 30 . 1 1 4 4 THR HG22 H 1 1.209 0.020 . . . . . . A 39 THR HG22 . 36111 1 31 . 1 1 4 4 THR HG23 H 1 1.209 0.020 . . . . . . A 39 THR HG23 . 36111 1 32 . 1 1 4 4 THR CA C 13 58.842 0.075 . . . . . . A 39 THR CA . 36111 1 33 . 1 1 4 4 THR CB C 13 72.654 0.244 . . . . . . A 39 THR CB . 36111 1 34 . 1 1 4 4 THR CG2 C 13 21.470 0.032 . . . . . . A 39 THR CG2 . 36111 1 35 . 1 1 4 4 THR N N 15 114.974 0.040 . . . . . . A 39 THR N . 36111 1 36 . 1 1 5 5 GLU H H 1 9.194 0.011 . . . . . . A 40 GLU H . 36111 1 37 . 1 1 5 5 GLU HA H 1 3.784 0.014 . . . . . . A 40 GLU HA . 36111 1 38 . 1 1 5 5 GLU HB2 H 1 2.203 0.016 . . . . . . A 40 GLU HB2 . 36111 1 39 . 1 1 5 5 GLU HB3 H 1 2.050 0.018 . . . . . . A 40 GLU HB3 . 36111 1 40 . 1 1 5 5 GLU HG2 H 1 2.544 0.015 . . . . . . A 40 GLU HG2 . 36111 1 41 . 1 1 5 5 GLU HG3 H 1 2.307 0.008 . . . . . . A 40 GLU HG3 . 36111 1 42 . 1 1 5 5 GLU CA C 13 59.671 0.135 . . . . . . A 40 GLU CA . 36111 1 43 . 1 1 5 5 GLU CB C 13 29.281 0.163 . . . . . . A 40 GLU CB . 36111 1 44 . 1 1 5 5 GLU CG C 13 36.798 0.049 . . . . . . A 40 GLU CG . 36111 1 45 . 1 1 5 5 GLU N N 15 120.515 0.044 . . . . . . A 40 GLU N . 36111 1 46 . 1 1 6 6 GLN H H 1 8.495 0.010 . . . . . . A 41 GLN H . 36111 1 47 . 1 1 6 6 GLN HA H 1 3.873 0.028 . . . . . . A 41 GLN HA . 36111 1 48 . 1 1 6 6 GLN HB2 H 1 1.855 0.025 . . . . . . A 41 GLN HB2 . 36111 1 49 . 1 1 6 6 GLN HB3 H 1 1.855 0.025 . . . . . . A 41 GLN HB3 . 36111 1 50 . 1 1 6 6 GLN HG2 H 1 2.356 0.023 . . . . . . A 41 GLN HG2 . 36111 1 51 . 1 1 6 6 GLN HG3 H 1 2.356 0.023 . . . . . . A 41 GLN HG3 . 36111 1 52 . 1 1 6 6 GLN CA C 13 58.622 0.101 . . . . . . A 41 GLN CA . 36111 1 53 . 1 1 6 6 GLN CB C 13 27.469 0.212 . . . . . . A 41 GLN CB . 36111 1 54 . 1 1 6 6 GLN CG C 13 32.959 0.015 . . . . . . A 41 GLN CG . 36111 1 55 . 1 1 6 6 GLN N N 15 117.545 0.028 . . . . . . A 41 GLN N . 36111 1 56 . 1 1 7 7 GLY H H 1 8.260 0.013 . . . . . . A 42 GLY H . 36111 1 57 . 1 1 7 7 GLY HA2 H 1 3.907 0.019 . . . . . . A 42 GLY HA2 . 36111 1 58 . 1 1 7 7 GLY HA3 H 1 3.706 0.010 . . . . . . A 42 GLY HA3 . 36111 1 59 . 1 1 7 7 GLY CA C 13 46.488 0.054 . . . . . . A 42 GLY CA . 36111 1 60 . 1 1 7 7 GLY N N 15 108.739 0.028 . . . . . . A 42 GLY N . 36111 1 61 . 1 1 8 8 LEU H H 1 7.893 0.002 . . . . . . A 43 LEU H . 36111 1 62 . 1 1 8 8 LEU HA H 1 3.787 0.016 . . . . . . A 43 LEU HA . 36111 1 63 . 1 1 8 8 LEU HB2 H 1 1.616 0.020 . . . . . . A 43 LEU HB2 . 36111 1 64 . 1 1 8 8 LEU HB3 H 1 0.953 0.026 . . . . . . A 43 LEU HB3 . 36111 1 65 . 1 1 8 8 LEU HG H 1 1.310 0.022 . . . . . . A 43 LEU HG . 36111 1 66 . 1 1 8 8 LEU HD11 H 1 0.324 0.025 . . . . . . A 43 LEU HD11 . 36111 1 67 . 1 1 8 8 LEU HD12 H 1 0.324 0.025 . . . . . . A 43 LEU HD12 . 36111 1 68 . 1 1 8 8 LEU HD13 H 1 0.324 0.025 . . . . . . A 43 LEU HD13 . 36111 1 69 . 1 1 8 8 LEU HD21 H 1 -0.152 0.013 . . . . . . A 43 LEU HD21 . 36111 1 70 . 1 1 8 8 LEU HD22 H 1 -0.152 0.013 . . . . . . A 43 LEU HD22 . 36111 1 71 . 1 1 8 8 LEU HD23 H 1 -0.152 0.013 . . . . . . A 43 LEU HD23 . 36111 1 72 . 1 1 8 8 LEU CA C 13 57.775 0.066 . . . . . . A 43 LEU CA . 36111 1 73 . 1 1 8 8 LEU CB C 13 41.967 0.119 . . . . . . A 43 LEU CB . 36111 1 74 . 1 1 8 8 LEU CG C 13 26.425 0.062 . . . . . . A 43 LEU CG . 36111 1 75 . 1 1 8 8 LEU CD1 C 13 23.032 0.053 . . . . . . A 43 LEU CD1 . 36111 1 76 . 1 1 8 8 LEU CD2 C 13 24.441 0.037 . . . . . . A 43 LEU CD2 . 36111 1 77 . 1 1 8 8 LEU N N 15 121.225 0.042 . . . . . . A 43 LEU N . 36111 1 78 . 1 1 9 9 ARG H H 1 8.086 0.009 . . . . . . A 44 ARG H . 36111 1 79 . 1 1 9 9 ARG HA H 1 3.570 0.050 . . . . . . A 44 ARG HA . 36111 1 80 . 1 1 9 9 ARG HB2 H 1 1.925 0.024 . . . . . . A 44 ARG HB2 . 36111 1 81 . 1 1 9 9 ARG HB3 H 1 1.788 0.011 . . . . . . A 44 ARG HB3 . 36111 1 82 . 1 1 9 9 ARG HG2 H 1 1.522 0.009 . . . . . . A 44 ARG HG2 . 36111 1 83 . 1 1 9 9 ARG HG3 H 1 1.401 0.008 . . . . . . A 44 ARG HG3 . 36111 1 84 . 1 1 9 9 ARG HD2 H 1 3.142 0.015 . . . . . . A 44 ARG HD2 . 36111 1 85 . 1 1 9 9 ARG HD3 H 1 3.142 0.015 . . . . . . A 44 ARG HD3 . 36111 1 86 . 1 1 9 9 ARG CA C 13 60.518 0.081 . . . . . . A 44 ARG CA . 36111 1 87 . 1 1 9 9 ARG CB C 13 29.839 0.218 . . . . . . A 44 ARG CB . 36111 1 88 . 1 1 9 9 ARG CG C 13 27.886 0.074 . . . . . . A 44 ARG CG . 36111 1 89 . 1 1 9 9 ARG CD C 13 43.357 0.065 . . . . . . A 44 ARG CD . 36111 1 90 . 1 1 9 9 ARG N N 15 118.323 0.099 . . . . . . A 44 ARG N . 36111 1 91 . 1 1 10 10 GLU H H 1 8.168 0.002 . . . . . . A 45 GLU H . 36111 1 92 . 1 1 10 10 GLU HA H 1 3.954 0.022 . . . . . . A 45 GLU HA . 36111 1 93 . 1 1 10 10 GLU HB2 H 1 2.062 0.008 . . . . . . A 45 GLU HB2 . 36111 1 94 . 1 1 10 10 GLU HB3 H 1 2.062 0.008 . . . . . . A 45 GLU HB3 . 36111 1 95 . 1 1 10 10 GLU HG2 H 1 2.476 0.017 . . . . . . A 45 GLU HG2 . 36111 1 96 . 1 1 10 10 GLU HG3 H 1 2.211 0.011 . . . . . . A 45 GLU HG3 . 36111 1 97 . 1 1 10 10 GLU CA C 13 59.178 0.049 . . . . . . A 45 GLU CA . 36111 1 98 . 1 1 10 10 GLU CB C 13 29.008 0.140 . . . . . . A 45 GLU CB . 36111 1 99 . 1 1 10 10 GLU CG C 13 36.628 0.072 . . . . . . A 45 GLU CG . 36111 1 100 . 1 1 10 10 GLU N N 15 117.052 0.043 . . . . . . A 45 GLU N . 36111 1 101 . 1 1 11 11 ARG H H 1 7.806 0.005 . . . . . . A 46 ARG H . 36111 1 102 . 1 1 11 11 ARG HA H 1 3.993 0.014 . . . . . . A 46 ARG HA . 36111 1 103 . 1 1 11 11 ARG HB2 H 1 1.806 0.000 . . . . . . A 46 ARG HB2 . 36111 1 104 . 1 1 11 11 ARG HB3 H 1 1.755 0.019 . . . . . . A 46 ARG HB3 . 36111 1 105 . 1 1 11 11 ARG HG2 H 1 1.851 0.010 . . . . . . A 46 ARG HG2 . 36111 1 106 . 1 1 11 11 ARG HG3 H 1 1.585 0.008 . . . . . . A 46 ARG HG3 . 36111 1 107 . 1 1 11 11 ARG HD2 H 1 3.210 0.019 . . . . . . A 46 ARG HD2 . 36111 1 108 . 1 1 11 11 ARG HD3 H 1 3.169 0.003 . . . . . . A 46 ARG HD3 . 36111 1 109 . 1 1 11 11 ARG CA C 13 57.908 0.129 . . . . . . A 46 ARG CA . 36111 1 110 . 1 1 11 11 ARG CB C 13 29.570 0.167 . . . . . . A 46 ARG CB . 36111 1 111 . 1 1 11 11 ARG CG C 13 26.261 0.075 . . . . . . A 46 ARG CG . 36111 1 112 . 1 1 11 11 ARG CD C 13 42.371 0.061 . . . . . . A 46 ARG CD . 36111 1 113 . 1 1 11 11 ARG N N 15 118.916 0.082 . . . . . . A 46 ARG N . 36111 1 114 . 1 1 12 12 ILE H H 1 8.005 0.003 . . . . . . A 47 ILE H . 36111 1 115 . 1 1 12 12 ILE HA H 1 3.392 0.019 . . . . . . A 47 ILE HA . 36111 1 116 . 1 1 12 12 ILE HB H 1 1.788 0.022 . . . . . . A 47 ILE HB . 36111 1 117 . 1 1 12 12 ILE HG12 H 1 1.749 0.005 . . . . . . A 47 ILE HG12 . 36111 1 118 . 1 1 12 12 ILE HG13 H 1 0.786 0.010 . . . . . . A 47 ILE HG13 . 36111 1 119 . 1 1 12 12 ILE HG21 H 1 0.783 0.012 . . . . . . A 47 ILE HG21 . 36111 1 120 . 1 1 12 12 ILE HG22 H 1 0.783 0.012 . . . . . . A 47 ILE HG22 . 36111 1 121 . 1 1 12 12 ILE HG23 H 1 0.783 0.012 . . . . . . A 47 ILE HG23 . 36111 1 122 . 1 1 12 12 ILE HD11 H 1 0.646 0.011 . . . . . . A 47 ILE HD11 . 36111 1 123 . 1 1 12 12 ILE HD12 H 1 0.646 0.011 . . . . . . A 47 ILE HD12 . 36111 1 124 . 1 1 12 12 ILE HD13 H 1 0.646 0.011 . . . . . . A 47 ILE HD13 . 36111 1 125 . 1 1 12 12 ILE CA C 13 65.762 0.080 . . . . . . A 47 ILE CA . 36111 1 126 . 1 1 12 12 ILE CB C 13 37.411 0.294 . . . . . . A 47 ILE CB . 36111 1 127 . 1 1 12 12 ILE CG1 C 13 30.228 0.103 . . . . . . A 47 ILE CG1 . 36111 1 128 . 1 1 12 12 ILE CG2 C 13 18.398 0.064 . . . . . . A 47 ILE CG2 . 36111 1 129 . 1 1 12 12 ILE CD1 C 13 13.772 0.024 . . . . . . A 47 ILE CD1 . 36111 1 130 . 1 1 12 12 ILE N N 15 119.757 0.072 . . . . . . A 47 ILE N . 36111 1 131 . 1 1 13 13 GLU H H 1 8.602 0.007 . . . . . . A 48 GLU H . 36111 1 132 . 1 1 13 13 GLU HA H 1 3.844 0.006 . . . . . . A 48 GLU HA . 36111 1 133 . 1 1 13 13 GLU HB2 H 1 1.975 0.026 . . . . . . A 48 GLU HB2 . 36111 1 134 . 1 1 13 13 GLU HB3 H 1 1.950 0.013 . . . . . . A 48 GLU HB3 . 36111 1 135 . 1 1 13 13 GLU HG2 H 1 2.376 0.016 . . . . . . A 48 GLU HG2 . 36111 1 136 . 1 1 13 13 GLU HG3 H 1 2.057 0.018 . . . . . . A 48 GLU HG3 . 36111 1 137 . 1 1 13 13 GLU CA C 13 59.579 0.105 . . . . . . A 48 GLU CA . 36111 1 138 . 1 1 13 13 GLU CB C 13 29.433 0.169 . . . . . . A 48 GLU CB . 36111 1 139 . 1 1 13 13 GLU CG C 13 37.870 0.036 . . . . . . A 48 GLU CG . 36111 1 140 . 1 1 13 13 GLU N N 15 117.636 0.027 . . . . . . A 48 GLU N . 36111 1 141 . 1 1 14 14 SER H H 1 7.489 0.008 . . . . . . A 49 SER H . 36111 1 142 . 1 1 14 14 SER HA H 1 4.250 0.014 . . . . . . A 49 SER HA . 36111 1 143 . 1 1 14 14 SER HB2 H 1 3.893 0.017 . . . . . . A 49 SER HB2 . 36111 1 144 . 1 1 14 14 SER HB3 H 1 3.893 0.017 . . . . . . A 49 SER HB3 . 36111 1 145 . 1 1 14 14 SER CA C 13 59.963 0.068 . . . . . . A 49 SER CA . 36111 1 146 . 1 1 14 14 SER CB C 13 63.509 0.121 . . . . . . A 49 SER CB . 36111 1 147 . 1 1 14 14 SER N N 15 109.970 0.023 . . . . . . A 49 SER N . 36111 1 148 . 1 1 15 15 ALA H H 1 7.316 0.005 . . . . . . A 50 ALA H . 36111 1 149 . 1 1 15 15 ALA HA H 1 4.332 0.018 . . . . . . A 50 ALA HA . 36111 1 150 . 1 1 15 15 ALA HB1 H 1 1.424 0.017 . . . . . . A 50 ALA HB1 . 36111 1 151 . 1 1 15 15 ALA HB2 H 1 1.424 0.017 . . . . . . A 50 ALA HB2 . 36111 1 152 . 1 1 15 15 ALA HB3 H 1 1.424 0.017 . . . . . . A 50 ALA HB3 . 36111 1 153 . 1 1 15 15 ALA CA C 13 52.926 0.070 . . . . . . A 50 ALA CA . 36111 1 154 . 1 1 15 15 ALA CB C 13 21.759 0.169 . . . . . . A 50 ALA CB . 36111 1 155 . 1 1 15 15 ALA N N 15 122.147 0.022 . . . . . . A 50 ALA N . 36111 1 156 . 1 1 16 16 ILE H H 1 8.001 0.006 . . . . . . A 51 ILE H . 36111 1 157 . 1 1 16 16 ILE HA H 1 3.954 0.010 . . . . . . A 51 ILE HA . 36111 1 158 . 1 1 16 16 ILE HB H 1 1.809 0.011 . . . . . . A 51 ILE HB . 36111 1 159 . 1 1 16 16 ILE HG12 H 1 1.411 0.016 . . . . . . A 51 ILE HG12 . 36111 1 160 . 1 1 16 16 ILE HG13 H 1 1.175 0.016 . . . . . . A 51 ILE HG13 . 36111 1 161 . 1 1 16 16 ILE HG21 H 1 0.639 0.007 . . . . . . A 51 ILE HG21 . 36111 1 162 . 1 1 16 16 ILE HG22 H 1 0.639 0.007 . . . . . . A 51 ILE HG22 . 36111 1 163 . 1 1 16 16 ILE HG23 H 1 0.639 0.007 . . . . . . A 51 ILE HG23 . 36111 1 164 . 1 1 16 16 ILE HD11 H 1 0.321 0.021 . . . . . . A 51 ILE HD11 . 36111 1 165 . 1 1 16 16 ILE HD12 H 1 0.321 0.021 . . . . . . A 51 ILE HD12 . 36111 1 166 . 1 1 16 16 ILE HD13 H 1 0.321 0.021 . . . . . . A 51 ILE HD13 . 36111 1 167 . 1 1 16 16 ILE CA C 13 55.269 0.098 . . . . . . A 51 ILE CA . 36111 1 168 . 1 1 16 16 ILE CB C 13 36.550 0.201 . . . . . . A 51 ILE CB . 36111 1 169 . 1 1 16 16 ILE CG1 C 13 27.293 0.154 . . . . . . A 51 ILE CG1 . 36111 1 170 . 1 1 16 16 ILE CG2 C 13 10.649 0.022 . . . . . . A 51 ILE CG2 . 36111 1 171 . 1 1 16 16 ILE CD1 C 13 16.014 0.017 . . . . . . A 51 ILE CD1 . 36111 1 172 . 1 1 16 16 ILE N N 15 120.884 0.053 . . . . . . A 51 ILE N . 36111 1 173 . 1 1 17 17 PRO HA H 1 4.219 0.015 . . . . . . A 52 PRO HA . 36111 1 174 . 1 1 17 17 PRO HB2 H 1 2.165 0.010 . . . . . . A 52 PRO HB2 . 36111 1 175 . 1 1 17 17 PRO HB3 H 1 1.653 0.013 . . . . . . A 52 PRO HB3 . 36111 1 176 . 1 1 17 17 PRO HG2 H 1 1.657 0.005 . . . . . . A 52 PRO HG2 . 36111 1 177 . 1 1 17 17 PRO HG3 H 1 1.577 0.019 . . . . . . A 52 PRO HG3 . 36111 1 178 . 1 1 17 17 PRO HD2 H 1 3.236 0.006 . . . . . . A 52 PRO HD2 . 36111 1 179 . 1 1 17 17 PRO HD3 H 1 1.925 0.007 . . . . . . A 52 PRO HD3 . 36111 1 180 . 1 1 17 17 PRO CA C 13 62.411 0.108 . . . . . . A 52 PRO CA . 36111 1 181 . 1 1 17 17 PRO CB C 13 32.757 0.130 . . . . . . A 52 PRO CB . 36111 1 182 . 1 1 17 17 PRO CG C 13 27.274 0.147 . . . . . . A 52 PRO CG . 36111 1 183 . 1 1 17 17 PRO CD C 13 49.774 0.054 . . . . . . A 52 PRO CD . 36111 1 184 . 1 1 18 18 GLN H H 1 8.635 0.002 . . . . . . A 53 GLN H . 36111 1 185 . 1 1 18 18 GLN HA H 1 3.833 0.016 . . . . . . A 53 GLN HA . 36111 1 186 . 1 1 18 18 GLN HB2 H 1 2.295 0.015 . . . . . . A 53 GLN HB2 . 36111 1 187 . 1 1 18 18 GLN HB3 H 1 2.034 0.013 . . . . . . A 53 GLN HB3 . 36111 1 188 . 1 1 18 18 GLN HG2 H 1 2.275 0.002 . . . . . . A 53 GLN HG2 . 36111 1 189 . 1 1 18 18 GLN HG3 H 1 2.210 0.004 . . . . . . A 53 GLN HG3 . 36111 1 190 . 1 1 18 18 GLN CA C 13 55.793 0.076 . . . . . . A 53 GLN CA . 36111 1 191 . 1 1 18 18 GLN CB C 13 27.639 0.149 . . . . . . A 53 GLN CB . 36111 1 192 . 1 1 18 18 GLN CG C 13 34.932 0.014 . . . . . . A 53 GLN CG . 36111 1 193 . 1 1 18 18 GLN N N 15 114.379 0.043 . . . . . . A 53 GLN N . 36111 1 194 . 1 1 19 19 VAL H H 1 8.227 0.008 . . . . . . A 54 VAL H . 36111 1 195 . 1 1 19 19 VAL HA H 1 3.700 0.024 . . . . . . A 54 VAL HA . 36111 1 196 . 1 1 19 19 VAL HB H 1 2.038 0.016 . . . . . . A 54 VAL HB . 36111 1 197 . 1 1 19 19 VAL HG11 H 1 0.802 0.011 . . . . . . A 54 VAL HG11 . 36111 1 198 . 1 1 19 19 VAL HG12 H 1 0.802 0.011 . . . . . . A 54 VAL HG12 . 36111 1 199 . 1 1 19 19 VAL HG13 H 1 0.802 0.011 . . . . . . A 54 VAL HG13 . 36111 1 200 . 1 1 19 19 VAL HG21 H 1 0.779 0.018 . . . . . . A 54 VAL HG21 . 36111 1 201 . 1 1 19 19 VAL HG22 H 1 0.779 0.018 . . . . . . A 54 VAL HG22 . 36111 1 202 . 1 1 19 19 VAL HG23 H 1 0.779 0.018 . . . . . . A 54 VAL HG23 . 36111 1 203 . 1 1 19 19 VAL CA C 13 65.287 0.079 . . . . . . A 54 VAL CA . 36111 1 204 . 1 1 19 19 VAL CB C 13 30.800 0.022 . . . . . . A 54 VAL CB . 36111 1 205 . 1 1 19 19 VAL CG1 C 13 23.288 0.224 . . . . . . A 54 VAL CG1 . 36111 1 206 . 1 1 19 19 VAL CG2 C 13 22.468 0.052 . . . . . . A 54 VAL CG2 . 36111 1 207 . 1 1 19 19 VAL N N 15 119.464 0.031 . . . . . . A 54 VAL N . 36111 1 208 . 1 1 20 20 TYR H H 1 9.185 0.007 . . . . . . A 55 TYR H . 36111 1 209 . 1 1 20 20 TYR HA H 1 4.452 0.011 . . . . . . A 55 TYR HA . 36111 1 210 . 1 1 20 20 TYR HB2 H 1 3.322 0.019 . . . . . . A 55 TYR HB2 . 36111 1 211 . 1 1 20 20 TYR HB3 H 1 2.434 0.021 . . . . . . A 55 TYR HB3 . 36111 1 212 . 1 1 20 20 TYR CA C 13 58.478 0.096 . . . . . . A 55 TYR CA . 36111 1 213 . 1 1 20 20 TYR CB C 13 40.666 0.136 . . . . . . A 55 TYR CB . 36111 1 214 . 1 1 20 20 TYR N N 15 131.307 0.053 . . . . . . A 55 TYR N . 36111 1 215 . 1 1 21 21 HIS H H 1 7.516 0.007 . . . . . . A 56 HIS H . 36111 1 216 . 1 1 21 21 HIS HA H 1 4.687 0.021 . . . . . . A 56 HIS HA . 36111 1 217 . 1 1 21 21 HIS HB2 H 1 2.694 0.020 . . . . . . A 56 HIS HB2 . 36111 1 218 . 1 1 21 21 HIS HB3 H 1 2.061 0.018 . . . . . . A 56 HIS HB3 . 36111 1 219 . 1 1 21 21 HIS CA C 13 55.493 0.067 . . . . . . A 56 HIS CA . 36111 1 220 . 1 1 21 21 HIS CB C 13 34.165 0.193 . . . . . . A 56 HIS CB . 36111 1 221 . 1 1 21 21 HIS N N 15 116.862 0.074 . . . . . . A 56 HIS N . 36111 1 222 . 1 1 22 22 ILE H H 1 7.383 0.007 . . . . . . A 57 ILE H . 36111 1 223 . 1 1 22 22 ILE HA H 1 4.950 0.016 . . . . . . A 57 ILE HA . 36111 1 224 . 1 1 22 22 ILE HB H 1 1.502 0.021 . . . . . . A 57 ILE HB . 36111 1 225 . 1 1 22 22 ILE HG12 H 1 1.685 0.019 . . . . . . A 57 ILE HG12 . 36111 1 226 . 1 1 22 22 ILE HG13 H 1 1.685 0.019 . . . . . . A 57 ILE HG13 . 36111 1 227 . 1 1 22 22 ILE HG21 H 1 0.707 0.018 . . . . . . A 57 ILE HG21 . 36111 1 228 . 1 1 22 22 ILE HG22 H 1 0.707 0.018 . . . . . . A 57 ILE HG22 . 36111 1 229 . 1 1 22 22 ILE HG23 H 1 0.707 0.018 . . . . . . A 57 ILE HG23 . 36111 1 230 . 1 1 22 22 ILE HD11 H 1 0.834 0.014 . . . . . . A 57 ILE HD11 . 36111 1 231 . 1 1 22 22 ILE HD12 H 1 0.834 0.014 . . . . . . A 57 ILE HD12 . 36111 1 232 . 1 1 22 22 ILE HD13 H 1 0.834 0.014 . . . . . . A 57 ILE HD13 . 36111 1 233 . 1 1 22 22 ILE CA C 13 58.639 0.082 . . . . . . A 57 ILE CA . 36111 1 234 . 1 1 22 22 ILE CB C 13 41.487 0.192 . . . . . . A 57 ILE CB . 36111 1 235 . 1 1 22 22 ILE CG1 C 13 28.753 0.127 . . . . . . A 57 ILE CG1 . 36111 1 236 . 1 1 22 22 ILE CG2 C 13 16.402 0.053 . . . . . . A 57 ILE CG2 . 36111 1 237 . 1 1 22 22 ILE CD1 C 13 15.973 0.056 . . . . . . A 57 ILE CD1 . 36111 1 238 . 1 1 22 22 ILE N N 15 124.344 0.019 . . . . . . A 57 ILE N . 36111 1 239 . 1 1 23 23 ILE H H 1 8.735 0.006 . . . . . . A 58 ILE H . 36111 1 240 . 1 1 23 23 ILE HA H 1 4.059 0.016 . . . . . . A 58 ILE HA . 36111 1 241 . 1 1 23 23 ILE HB H 1 1.553 0.020 . . . . . . A 58 ILE HB . 36111 1 242 . 1 1 23 23 ILE HG12 H 1 1.121 0.003 . . . . . . A 58 ILE HG12 . 36111 1 243 . 1 1 23 23 ILE HG13 H 1 1.121 0.003 . . . . . . A 58 ILE HG13 . 36111 1 244 . 1 1 23 23 ILE HG21 H 1 0.856 0.006 . . . . . . A 58 ILE HG21 . 36111 1 245 . 1 1 23 23 ILE HG22 H 1 0.856 0.006 . . . . . . A 58 ILE HG22 . 36111 1 246 . 1 1 23 23 ILE HG23 H 1 0.856 0.006 . . . . . . A 58 ILE HG23 . 36111 1 247 . 1 1 23 23 ILE HD11 H 1 0.974 0.008 . . . . . . A 58 ILE HD11 . 36111 1 248 . 1 1 23 23 ILE HD12 H 1 0.974 0.008 . . . . . . A 58 ILE HD12 . 36111 1 249 . 1 1 23 23 ILE HD13 H 1 0.974 0.008 . . . . . . A 58 ILE HD13 . 36111 1 250 . 1 1 23 23 ILE CA C 13 60.500 0.091 . . . . . . A 58 ILE CA . 36111 1 251 . 1 1 23 23 ILE CB C 13 41.087 0.280 . . . . . . A 58 ILE CB . 36111 1 252 . 1 1 23 23 ILE CG1 C 13 26.944 0.060 . . . . . . A 58 ILE CG1 . 36111 1 253 . 1 1 23 23 ILE CG2 C 13 17.564 0.012 . . . . . . A 58 ILE CG2 . 36111 1 254 . 1 1 23 23 ILE CD1 C 13 13.981 0.019 . . . . . . A 58 ILE CD1 . 36111 1 255 . 1 1 23 23 ILE N N 15 125.929 0.046 . . . . . . A 58 ILE N . 36111 1 256 . 1 1 24 24 VAL H H 1 8.681 0.005 . . . . . . A 59 VAL H . 36111 1 257 . 1 1 24 24 VAL HA H 1 4.602 0.020 . . . . . . A 59 VAL HA . 36111 1 258 . 1 1 24 24 VAL HB H 1 2.004 0.015 . . . . . . A 59 VAL HB . 36111 1 259 . 1 1 24 24 VAL HG11 H 1 0.948 0.018 . . . . . . A 59 VAL HG11 . 36111 1 260 . 1 1 24 24 VAL HG12 H 1 0.948 0.018 . . . . . . A 59 VAL HG12 . 36111 1 261 . 1 1 24 24 VAL HG13 H 1 0.948 0.018 . . . . . . A 59 VAL HG13 . 36111 1 262 . 1 1 24 24 VAL HG21 H 1 0.769 0.021 . . . . . . A 59 VAL HG21 . 36111 1 263 . 1 1 24 24 VAL HG22 H 1 0.769 0.021 . . . . . . A 59 VAL HG22 . 36111 1 264 . 1 1 24 24 VAL HG23 H 1 0.769 0.021 . . . . . . A 59 VAL HG23 . 36111 1 265 . 1 1 24 24 VAL CA C 13 61.522 0.113 . . . . . . A 59 VAL CA . 36111 1 266 . 1 1 24 24 VAL CB C 13 33.929 0.409 . . . . . . A 59 VAL CB . 36111 1 267 . 1 1 24 24 VAL CG1 C 13 22.982 0.347 . . . . . . A 59 VAL CG1 . 36111 1 268 . 1 1 24 24 VAL CG2 C 13 20.615 0.037 . . . . . . A 59 VAL CG2 . 36111 1 269 . 1 1 24 24 VAL N N 15 127.342 0.043 . . . . . . A 59 VAL N . 36111 1 270 . 1 1 25 25 THR H H 1 9.045 0.008 . . . . . . A 60 THR H . 36111 1 271 . 1 1 25 25 THR HA H 1 4.684 0.013 . . . . . . A 60 THR HA . 36111 1 272 . 1 1 25 25 THR HB H 1 3.983 0.013 . . . . . . A 60 THR HB . 36111 1 273 . 1 1 25 25 THR HG21 H 1 1.093 0.014 . . . . . . A 60 THR HG21 . 36111 1 274 . 1 1 25 25 THR HG22 H 1 1.093 0.014 . . . . . . A 60 THR HG22 . 36111 1 275 . 1 1 25 25 THR HG23 H 1 1.093 0.014 . . . . . . A 60 THR HG23 . 36111 1 276 . 1 1 25 25 THR CA C 13 61.175 0.051 . . . . . . A 60 THR CA . 36111 1 277 . 1 1 25 25 THR CB C 13 70.730 0.231 . . . . . . A 60 THR CB . 36111 1 278 . 1 1 25 25 THR CG2 C 13 21.894 0.028 . . . . . . A 60 THR CG2 . 36111 1 279 . 1 1 25 25 THR N N 15 123.291 0.099 . . . . . . A 60 THR N . 36111 1 280 . 1 1 26 26 ASP H H 1 9.796 0.041 . . . . . . A 61 ASP H . 36111 1 281 . 1 1 26 26 ASP HA H 1 4.440 0.018 . . . . . . A 61 ASP HA . 36111 1 282 . 1 1 26 26 ASP HB2 H 1 2.972 0.017 . . . . . . A 61 ASP HB2 . 36111 1 283 . 1 1 26 26 ASP HB3 H 1 2.445 0.022 . . . . . . A 61 ASP HB3 . 36111 1 284 . 1 1 26 26 ASP CA C 13 53.181 0.079 . . . . . . A 61 ASP CA . 36111 1 285 . 1 1 26 26 ASP CB C 13 40.227 0.173 . . . . . . A 61 ASP CB . 36111 1 286 . 1 1 26 26 ASP N N 15 127.830 0.038 . . . . . . A 61 ASP N . 36111 1 287 . 1 1 27 27 LEU H H 1 8.444 0.002 . . . . . . A 62 LEU H . 36111 1 288 . 1 1 27 27 LEU HA H 1 4.166 0.011 . . . . . . A 62 LEU HA . 36111 1 289 . 1 1 27 27 LEU HB2 H 1 1.498 0.020 . . . . . . A 62 LEU HB2 . 36111 1 290 . 1 1 27 27 LEU HB3 H 1 1.250 0.027 . . . . . . A 62 LEU HB3 . 36111 1 291 . 1 1 27 27 LEU HG H 1 1.371 0.026 . . . . . . A 62 LEU HG . 36111 1 292 . 1 1 27 27 LEU HD11 H 1 0.708 0.021 . . . . . . A 62 LEU HD11 . 36111 1 293 . 1 1 27 27 LEU HD12 H 1 0.708 0.021 . . . . . . A 62 LEU HD12 . 36111 1 294 . 1 1 27 27 LEU HD13 H 1 0.708 0.021 . . . . . . A 62 LEU HD13 . 36111 1 295 . 1 1 27 27 LEU HD21 H 1 0.708 0.021 . . . . . . A 62 LEU HD21 . 36111 1 296 . 1 1 27 27 LEU HD22 H 1 0.708 0.021 . . . . . . A 62 LEU HD22 . 36111 1 297 . 1 1 27 27 LEU HD23 H 1 0.708 0.021 . . . . . . A 62 LEU HD23 . 36111 1 298 . 1 1 27 27 LEU CA C 13 54.508 0.129 . . . . . . A 62 LEU CA . 36111 1 299 . 1 1 27 27 LEU CB C 13 41.424 0.151 . . . . . . A 62 LEU CB . 36111 1 300 . 1 1 27 27 LEU CD1 C 13 26.069 0.043 . . . . . . A 62 LEU CD1 . 36111 1 301 . 1 1 27 27 LEU CD2 C 13 26.069 0.043 . . . . . . A 62 LEU CD2 . 36111 1 302 . 1 1 27 27 LEU N N 15 129.863 0.037 . . . . . . A 62 LEU N . 36111 1 303 . 1 1 28 28 SER H H 1 9.178 0.016 . . . . . . A 63 SER H . 36111 1 304 . 1 1 28 28 SER HA H 1 4.135 0.005 . . . . . . A 63 SER HA . 36111 1 305 . 1 1 28 28 SER N N 15 116.684 0.047 . . . . . . A 63 SER N . 36111 1 306 . 1 1 31 31 CYS HA H 1 3.784 0.000 . . . . . . A 66 CYS HA . 36111 1 307 . 1 1 31 31 CYS HB2 H 1 2.252 0.020 . . . . . . A 66 CYS HB2 . 36111 1 308 . 1 1 31 31 CYS HB3 H 1 2.044 0.000 . . . . . . A 66 CYS HB3 . 36111 1 309 . 1 1 31 31 CYS CB C 13 29.652 0.000 . . . . . . A 66 CYS CB . 36111 1 310 . 1 1 32 32 GLY H H 1 7.003 0.014 . . . . . . A 67 GLY H . 36111 1 311 . 1 1 32 32 GLY N N 15 112.286 0.000 . . . . . . A 67 GLY N . 36111 1 312 . 1 1 33 33 GLN HA H 1 3.797 0.000 . . . . . . A 68 GLN HA . 36111 1 313 . 1 1 33 33 GLN HB2 H 1 1.990 0.000 . . . . . . A 68 GLN HB2 . 36111 1 314 . 1 1 33 33 GLN HB3 H 1 1.990 0.000 . . . . . . A 68 GLN HB3 . 36111 1 315 . 1 1 33 33 GLN HG2 H 1 2.546 0.002 . . . . . . A 68 GLN HG2 . 36111 1 316 . 1 1 33 33 GLN HG3 H 1 2.546 0.002 . . . . . . A 68 GLN HG3 . 36111 1 317 . 1 1 33 33 GLN CA C 13 55.898 0.376 . . . . . . A 68 GLN CA . 36111 1 318 . 1 1 33 33 GLN CB C 13 30.928 0.408 . . . . . . A 68 GLN CB . 36111 1 319 . 1 1 34 34 SER H H 1 8.015 0.006 . . . . . . A 69 SER H . 36111 1 320 . 1 1 34 34 SER HA H 1 5.446 0.119 . . . . . . A 69 SER HA . 36111 1 321 . 1 1 34 34 SER HB2 H 1 3.538 0.021 . . . . . . A 69 SER HB2 . 36111 1 322 . 1 1 34 34 SER HB3 H 1 3.402 0.005 . . . . . . A 69 SER HB3 . 36111 1 323 . 1 1 34 34 SER CA C 13 55.874 0.035 . . . . . . A 69 SER CA . 36111 1 324 . 1 1 34 34 SER CB C 13 64.492 0.292 . . . . . . A 69 SER CB . 36111 1 325 . 1 1 34 34 SER N N 15 120.136 0.019 . . . . . . A 69 SER N . 36111 1 326 . 1 1 35 35 PHE H H 1 8.238 0.015 . . . . . . A 70 PHE H . 36111 1 327 . 1 1 35 35 PHE HA H 1 5.641 0.019 . . . . . . A 70 PHE HA . 36111 1 328 . 1 1 35 35 PHE HB2 H 1 2.756 0.021 . . . . . . A 70 PHE HB2 . 36111 1 329 . 1 1 35 35 PHE HB3 H 1 2.551 0.017 . . . . . . A 70 PHE HB3 . 36111 1 330 . 1 1 35 35 PHE CA C 13 56.577 0.165 . . . . . . A 70 PHE CA . 36111 1 331 . 1 1 35 35 PHE CB C 13 44.870 0.119 . . . . . . A 70 PHE CB . 36111 1 332 . 1 1 35 35 PHE N N 15 120.336 0.033 . . . . . . A 70 PHE N . 36111 1 333 . 1 1 36 36 ASP H H 1 8.995 0.013 . . . . . . A 71 ASP H . 36111 1 334 . 1 1 36 36 ASP HA H 1 5.339 0.019 . . . . . . A 71 ASP HA . 36111 1 335 . 1 1 36 36 ASP HB2 H 1 2.538 0.024 . . . . . . A 71 ASP HB2 . 36111 1 336 . 1 1 36 36 ASP HB3 H 1 2.420 0.019 . . . . . . A 71 ASP HB3 . 36111 1 337 . 1 1 36 36 ASP CA C 13 52.950 0.126 . . . . . . A 71 ASP CA . 36111 1 338 . 1 1 36 36 ASP CB C 13 45.211 0.135 . . . . . . A 71 ASP CB . 36111 1 339 . 1 1 36 36 ASP N N 15 122.928 0.041 . . . . . . A 71 ASP N . 36111 1 340 . 1 1 37 37 ILE H H 1 8.527 0.005 . . . . . . A 72 ILE H . 36111 1 341 . 1 1 37 37 ILE HA H 1 5.231 0.015 . . . . . . A 72 ILE HA . 36111 1 342 . 1 1 37 37 ILE HB H 1 1.712 0.018 . . . . . . A 72 ILE HB . 36111 1 343 . 1 1 37 37 ILE HG12 H 1 1.489 0.014 . . . . . . A 72 ILE HG12 . 36111 1 344 . 1 1 37 37 ILE HG13 H 1 1.030 0.023 . . . . . . A 72 ILE HG13 . 36111 1 345 . 1 1 37 37 ILE HG21 H 1 0.743 0.013 . . . . . . A 72 ILE HG21 . 36111 1 346 . 1 1 37 37 ILE HG22 H 1 0.743 0.013 . . . . . . A 72 ILE HG22 . 36111 1 347 . 1 1 37 37 ILE HG23 H 1 0.743 0.013 . . . . . . A 72 ILE HG23 . 36111 1 348 . 1 1 37 37 ILE HD11 H 1 0.669 0.016 . . . . . . A 72 ILE HD11 . 36111 1 349 . 1 1 37 37 ILE HD12 H 1 0.669 0.016 . . . . . . A 72 ILE HD12 . 36111 1 350 . 1 1 37 37 ILE HD13 H 1 0.669 0.016 . . . . . . A 72 ILE HD13 . 36111 1 351 . 1 1 37 37 ILE CA C 13 59.503 0.096 . . . . . . A 72 ILE CA . 36111 1 352 . 1 1 37 37 ILE CB C 13 41.474 0.168 . . . . . . A 72 ILE CB . 36111 1 353 . 1 1 37 37 ILE CG1 C 13 27.963 0.059 . . . . . . A 72 ILE CG1 . 36111 1 354 . 1 1 37 37 ILE CG2 C 13 18.159 0.029 . . . . . . A 72 ILE CG2 . 36111 1 355 . 1 1 37 37 ILE CD1 C 13 14.878 0.034 . . . . . . A 72 ILE CD1 . 36111 1 356 . 1 1 37 37 ILE N N 15 124.242 0.030 . . . . . . A 72 ILE N . 36111 1 357 . 1 1 38 38 VAL H H 1 9.034 0.012 . . . . . . A 73 VAL H . 36111 1 358 . 1 1 38 38 VAL HA H 1 4.942 0.019 . . . . . . A 73 VAL HA . 36111 1 359 . 1 1 38 38 VAL HB H 1 1.748 0.012 . . . . . . A 73 VAL HB . 36111 1 360 . 1 1 38 38 VAL HG11 H 1 1.064 0.013 . . . . . . A 73 VAL HG11 . 36111 1 361 . 1 1 38 38 VAL HG12 H 1 1.064 0.013 . . . . . . A 73 VAL HG12 . 36111 1 362 . 1 1 38 38 VAL HG13 H 1 1.064 0.013 . . . . . . A 73 VAL HG13 . 36111 1 363 . 1 1 38 38 VAL HG21 H 1 0.698 0.015 . . . . . . A 73 VAL HG21 . 36111 1 364 . 1 1 38 38 VAL HG22 H 1 0.698 0.015 . . . . . . A 73 VAL HG22 . 36111 1 365 . 1 1 38 38 VAL HG23 H 1 0.698 0.015 . . . . . . A 73 VAL HG23 . 36111 1 366 . 1 1 38 38 VAL CA C 13 61.087 0.087 . . . . . . A 73 VAL CA . 36111 1 367 . 1 1 38 38 VAL CB C 13 34.743 0.391 . . . . . . A 73 VAL CB . 36111 1 368 . 1 1 38 38 VAL CG1 C 13 21.325 0.301 . . . . . . A 73 VAL CG1 . 36111 1 369 . 1 1 38 38 VAL CG2 C 13 21.325 0.301 . . . . . . A 73 VAL CG2 . 36111 1 370 . 1 1 38 38 VAL N N 15 128.783 0.042 . . . . . . A 73 VAL N . 36111 1 371 . 1 1 39 39 VAL H H 1 8.745 0.002 . . . . . . A 74 VAL H . 36111 1 372 . 1 1 39 39 VAL HA H 1 4.550 0.018 . . . . . . A 74 VAL HA . 36111 1 373 . 1 1 39 39 VAL HB H 1 2.154 0.021 . . . . . . A 74 VAL HB . 36111 1 374 . 1 1 39 39 VAL HG11 H 1 1.013 0.009 . . . . . . A 74 VAL HG11 . 36111 1 375 . 1 1 39 39 VAL HG12 H 1 1.013 0.009 . . . . . . A 74 VAL HG12 . 36111 1 376 . 1 1 39 39 VAL HG13 H 1 1.013 0.009 . . . . . . A 74 VAL HG13 . 36111 1 377 . 1 1 39 39 VAL HG21 H 1 0.958 0.014 . . . . . . A 74 VAL HG21 . 36111 1 378 . 1 1 39 39 VAL HG22 H 1 0.958 0.014 . . . . . . A 74 VAL HG22 . 36111 1 379 . 1 1 39 39 VAL HG23 H 1 0.958 0.014 . . . . . . A 74 VAL HG23 . 36111 1 380 . 1 1 39 39 VAL CA C 13 60.978 0.104 . . . . . . A 74 VAL CA . 36111 1 381 . 1 1 39 39 VAL CB C 13 34.503 0.198 . . . . . . A 74 VAL CB . 36111 1 382 . 1 1 39 39 VAL CG1 C 13 21.907 0.031 . . . . . . A 74 VAL CG1 . 36111 1 383 . 1 1 39 39 VAL CG2 C 13 21.907 0.031 . . . . . . A 74 VAL CG2 . 36111 1 384 . 1 1 39 39 VAL N N 15 124.309 0.034 . . . . . . A 74 VAL N . 36111 1 385 . 1 1 40 40 VAL H H 1 8.779 0.008 . . . . . . A 75 VAL H . 36111 1 386 . 1 1 40 40 VAL HA H 1 5.433 0.232 . . . . . . A 75 VAL HA . 36111 1 387 . 1 1 40 40 VAL HB H 1 2.033 0.013 . . . . . . A 75 VAL HB . 36111 1 388 . 1 1 40 40 VAL HG11 H 1 0.831 0.020 . . . . . . A 75 VAL HG11 . 36111 1 389 . 1 1 40 40 VAL HG12 H 1 0.831 0.020 . . . . . . A 75 VAL HG12 . 36111 1 390 . 1 1 40 40 VAL HG13 H 1 0.831 0.020 . . . . . . A 75 VAL HG13 . 36111 1 391 . 1 1 40 40 VAL HG21 H 1 -0.049 0.005 . . . . . . A 75 VAL HG21 . 36111 1 392 . 1 1 40 40 VAL HG22 H 1 -0.049 0.005 . . . . . . A 75 VAL HG22 . 36111 1 393 . 1 1 40 40 VAL HG23 H 1 -0.049 0.005 . . . . . . A 75 VAL HG23 . 36111 1 394 . 1 1 40 40 VAL CA C 13 59.597 0.088 . . . . . . A 75 VAL CA . 36111 1 395 . 1 1 40 40 VAL CB C 13 32.255 0.291 . . . . . . A 75 VAL CB . 36111 1 396 . 1 1 40 40 VAL CG1 C 13 20.741 0.048 . . . . . . A 75 VAL CG1 . 36111 1 397 . 1 1 40 40 VAL CG2 C 13 18.970 0.018 . . . . . . A 75 VAL CG2 . 36111 1 398 . 1 1 40 40 VAL N N 15 127.499 0.053 . . . . . . A 75 VAL N . 36111 1 399 . 1 1 41 41 SER H H 1 9.710 0.007 . . . . . . A 76 SER H . 36111 1 400 . 1 1 41 41 SER HA H 1 5.054 0.188 . . . . . . A 76 SER HA . 36111 1 401 . 1 1 41 41 SER HB2 H 1 3.860 0.025 . . . . . . A 76 SER HB2 . 36111 1 402 . 1 1 41 41 SER HB3 H 1 3.860 0.025 . . . . . . A 76 SER HB3 . 36111 1 403 . 1 1 41 41 SER CA C 13 57.276 0.346 . . . . . . A 76 SER CA . 36111 1 404 . 1 1 41 41 SER CB C 13 63.671 0.094 . . . . . . A 76 SER CB . 36111 1 405 . 1 1 41 41 SER N N 15 119.906 0.066 . . . . . . A 76 SER N . 36111 1 406 . 1 1 42 42 ASP HA H 1 4.875 0.020 . . . . . . A 77 ASP HA . 36111 1 407 . 1 1 42 42 ASP HB2 H 1 2.838 0.025 . . . . . . A 77 ASP HB2 . 36111 1 408 . 1 1 42 42 ASP HB3 H 1 2.759 0.021 . . . . . . A 77 ASP HB3 . 36111 1 409 . 1 1 42 42 ASP CA C 13 57.009 0.092 . . . . . . A 77 ASP CA . 36111 1 410 . 1 1 42 42 ASP CB C 13 38.603 0.259 . . . . . . A 77 ASP CB . 36111 1 411 . 1 1 43 43 PHE H H 1 8.950 0.006 . . . . . . A 78 PHE H . 36111 1 412 . 1 1 43 43 PHE HA H 1 4.253 0.012 . . . . . . A 78 PHE HA . 36111 1 413 . 1 1 43 43 PHE HB2 H 1 3.046 0.015 . . . . . . A 78 PHE HB2 . 36111 1 414 . 1 1 43 43 PHE HB3 H 1 1.963 0.025 . . . . . . A 78 PHE HB3 . 36111 1 415 . 1 1 43 43 PHE CA C 13 60.096 0.093 . . . . . . A 78 PHE CA . 36111 1 416 . 1 1 43 43 PHE CB C 13 39.823 0.178 . . . . . . A 78 PHE CB . 36111 1 417 . 1 1 43 43 PHE N N 15 124.727 0.053 . . . . . . A 78 PHE N . 36111 1 418 . 1 1 44 44 PHE H H 1 7.274 0.006 . . . . . . A 79 PHE H . 36111 1 419 . 1 1 44 44 PHE HA H 1 4.224 0.009 . . . . . . A 79 PHE HA . 36111 1 420 . 1 1 44 44 PHE HB2 H 1 3.161 0.021 . . . . . . A 79 PHE HB2 . 36111 1 421 . 1 1 44 44 PHE HB3 H 1 2.894 0.041 . . . . . . A 79 PHE HB3 . 36111 1 422 . 1 1 44 44 PHE CA C 13 56.457 0.104 . . . . . . A 79 PHE CA . 36111 1 423 . 1 1 44 44 PHE CB C 13 36.713 0.178 . . . . . . A 79 PHE CB . 36111 1 424 . 1 1 44 44 PHE N N 15 112.312 0.032 . . . . . . A 79 PHE N . 36111 1 425 . 1 1 45 45 GLN H H 1 7.589 0.008 . . . . . . A 80 GLN H . 36111 1 426 . 1 1 45 45 GLN HA H 1 3.927 0.011 . . . . . . A 80 GLN HA . 36111 1 427 . 1 1 45 45 GLN HB2 H 1 2.150 0.002 . . . . . . A 80 GLN HB2 . 36111 1 428 . 1 1 45 45 GLN HB3 H 1 2.083 0.001 . . . . . . A 80 GLN HB3 . 36111 1 429 . 1 1 45 45 GLN HG2 H 1 2.440 0.011 . . . . . . A 80 GLN HG2 . 36111 1 430 . 1 1 45 45 GLN HG3 H 1 2.440 0.011 . . . . . . A 80 GLN HG3 . 36111 1 431 . 1 1 45 45 GLN CA C 13 57.786 0.107 . . . . . . A 80 GLN CA . 36111 1 432 . 1 1 45 45 GLN CB C 13 28.182 0.287 . . . . . . A 80 GLN CB . 36111 1 433 . 1 1 45 45 GLN CG C 13 33.573 0.028 . . . . . . A 80 GLN CG . 36111 1 434 . 1 1 45 45 GLN N N 15 120.606 0.033 . . . . . . A 80 GLN N . 36111 1 435 . 1 1 46 46 GLY HA2 H 1 4.301 0.004 . . . . . . A 81 GLY HA2 . 36111 1 436 . 1 1 46 46 GLY HA3 H 1 3.676 0.006 . . . . . . A 81 GLY HA3 . 36111 1 437 . 1 1 46 46 GLY CA C 13 45.405 0.147 . . . . . . A 81 GLY CA . 36111 1 438 . 1 1 47 47 LYS H H 1 7.800 0.003 . . . . . . A 82 LYS H . 36111 1 439 . 1 1 47 47 LYS HA H 1 4.391 0.011 . . . . . . A 82 LYS HA . 36111 1 440 . 1 1 47 47 LYS HB2 H 1 2.008 0.008 . . . . . . A 82 LYS HB2 . 36111 1 441 . 1 1 47 47 LYS HB3 H 1 1.944 0.000 . . . . . . A 82 LYS HB3 . 36111 1 442 . 1 1 47 47 LYS HE2 H 1 2.565 0.000 . . . . . . A 82 LYS HE2 . 36111 1 443 . 1 1 47 47 LYS HE3 H 1 2.536 0.007 . . . . . . A 82 LYS HE3 . 36111 1 444 . 1 1 47 47 LYS CA C 13 55.266 0.301 . . . . . . A 82 LYS CA . 36111 1 445 . 1 1 47 47 LYS CB C 13 34.473 0.055 . . . . . . A 82 LYS CB . 36111 1 446 . 1 1 47 47 LYS N N 15 119.114 0.052 . . . . . . A 82 LYS N . 36111 1 447 . 1 1 48 48 SER H H 1 8.720 0.006 . . . . . . A 83 SER H . 36111 1 448 . 1 1 48 48 SER HA H 1 4.396 0.022 . . . . . . A 83 SER HA . 36111 1 449 . 1 1 48 48 SER HB2 H 1 4.081 0.006 . . . . . . A 83 SER HB2 . 36111 1 450 . 1 1 48 48 SER HB3 H 1 4.081 0.006 . . . . . . A 83 SER HB3 . 36111 1 451 . 1 1 48 48 SER CA C 13 57.103 0.093 . . . . . . A 83 SER CA . 36111 1 452 . 1 1 48 48 SER CB C 13 64.694 0.064 . . . . . . A 83 SER CB . 36111 1 453 . 1 1 48 48 SER N N 15 122.736 0.067 . . . . . . A 83 SER N . 36111 1 454 . 1 1 50 50 LEU H H 1 8.114 0.007 . . . . . . A 85 LEU H . 36111 1 455 . 1 1 50 50 LEU HA H 1 4.166 0.009 . . . . . . A 85 LEU HA . 36111 1 456 . 1 1 50 50 LEU HB2 H 1 1.654 0.005 . . . . . . A 85 LEU HB2 . 36111 1 457 . 1 1 50 50 LEU HB3 H 1 1.558 0.021 . . . . . . A 85 LEU HB3 . 36111 1 458 . 1 1 50 50 LEU HG H 1 1.538 0.020 . . . . . . A 85 LEU HG . 36111 1 459 . 1 1 50 50 LEU HD11 H 1 0.925 0.008 . . . . . . A 85 LEU HD11 . 36111 1 460 . 1 1 50 50 LEU HD12 H 1 0.925 0.008 . . . . . . A 85 LEU HD12 . 36111 1 461 . 1 1 50 50 LEU HD13 H 1 0.925 0.008 . . . . . . A 85 LEU HD13 . 36111 1 462 . 1 1 50 50 LEU HD21 H 1 0.877 0.003 . . . . . . A 85 LEU HD21 . 36111 1 463 . 1 1 50 50 LEU HD22 H 1 0.877 0.003 . . . . . . A 85 LEU HD22 . 36111 1 464 . 1 1 50 50 LEU HD23 H 1 0.877 0.003 . . . . . . A 85 LEU HD23 . 36111 1 465 . 1 1 50 50 LEU CA C 13 57.830 0.037 . . . . . . A 85 LEU CA . 36111 1 466 . 1 1 50 50 LEU CB C 13 41.759 0.380 . . . . . . A 85 LEU CB . 36111 1 467 . 1 1 50 50 LEU CG C 13 26.841 0.000 . . . . . . A 85 LEU CG . 36111 1 468 . 1 1 50 50 LEU CD1 C 13 24.328 0.231 . . . . . . A 85 LEU CD1 . 36111 1 469 . 1 1 50 50 LEU CD2 C 13 24.328 0.231 . . . . . . A 85 LEU CD2 . 36111 1 470 . 1 1 50 50 LEU N N 15 118.391 0.016 . . . . . . A 85 LEU N . 36111 1 471 . 1 1 51 51 MET H H 1 7.660 0.003 . . . . . . A 86 MET H . 36111 1 472 . 1 1 51 51 MET HA H 1 4.197 0.011 . . . . . . A 86 MET HA . 36111 1 473 . 1 1 51 51 MET HB2 H 1 2.255 0.021 . . . . . . A 86 MET HB2 . 36111 1 474 . 1 1 51 51 MET HB3 H 1 2.041 0.008 . . . . . . A 86 MET HB3 . 36111 1 475 . 1 1 51 51 MET HG2 H 1 2.763 0.012 . . . . . . A 86 MET HG2 . 36111 1 476 . 1 1 51 51 MET HG3 H 1 2.560 0.017 . . . . . . A 86 MET HG3 . 36111 1 477 . 1 1 51 51 MET CA C 13 58.136 0.154 . . . . . . A 86 MET CA . 36111 1 478 . 1 1 51 51 MET CB C 13 32.357 0.137 . . . . . . A 86 MET CB . 36111 1 479 . 1 1 51 51 MET CG C 13 33.146 0.030 . . . . . . A 86 MET CG . 36111 1 480 . 1 1 51 51 MET N N 15 118.865 0.045 . . . . . . A 86 MET N . 36111 1 481 . 1 1 52 52 ARG H H 1 8.668 0.026 . . . . . . A 87 ARG H . 36111 1 482 . 1 1 52 52 ARG HA H 1 3.860 0.027 . . . . . . A 87 ARG HA . 36111 1 483 . 1 1 52 52 ARG HB2 H 1 1.736 0.019 . . . . . . A 87 ARG HB2 . 36111 1 484 . 1 1 52 52 ARG HB3 H 1 1.043 0.027 . . . . . . A 87 ARG HB3 . 36111 1 485 . 1 1 52 52 ARG HD2 H 1 2.721 0.013 . . . . . . A 87 ARG HD2 . 36111 1 486 . 1 1 52 52 ARG HD3 H 1 2.253 0.018 . . . . . . A 87 ARG HD3 . 36111 1 487 . 1 1 52 52 ARG CA C 13 59.833 0.114 . . . . . . A 87 ARG CA . 36111 1 488 . 1 1 52 52 ARG CB C 13 30.338 0.463 . . . . . . A 87 ARG CB . 36111 1 489 . 1 1 52 52 ARG CD C 13 44.132 0.091 . . . . . . A 87 ARG CD . 36111 1 490 . 1 1 52 52 ARG N N 15 119.990 0.028 . . . . . . A 87 ARG N . 36111 1 491 . 1 1 53 53 SER H H 1 7.894 0.012 . . . . . . A 88 SER H . 36111 1 492 . 1 1 53 53 SER HA H 1 3.943 0.019 . . . . . . A 88 SER HA . 36111 1 493 . 1 1 53 53 SER HB2 H 1 3.914 0.018 . . . . . . A 88 SER HB2 . 36111 1 494 . 1 1 53 53 SER HB3 H 1 3.914 0.018 . . . . . . A 88 SER HB3 . 36111 1 495 . 1 1 53 53 SER CA C 13 61.472 0.126 . . . . . . A 88 SER CA . 36111 1 496 . 1 1 53 53 SER CB C 13 62.660 0.141 . . . . . . A 88 SER CB . 36111 1 497 . 1 1 53 53 SER N N 15 112.550 0.059 . . . . . . A 88 SER N . 36111 1 498 . 1 1 54 54 ARG H H 1 8.354 0.007 . . . . . . A 89 ARG H . 36111 1 499 . 1 1 54 54 ARG HA H 1 4.021 0.005 . . . . . . A 89 ARG HA . 36111 1 500 . 1 1 54 54 ARG HB2 H 1 1.944 0.015 . . . . . . A 89 ARG HB2 . 36111 1 501 . 1 1 54 54 ARG HB3 H 1 1.900 0.017 . . . . . . A 89 ARG HB3 . 36111 1 502 . 1 1 54 54 ARG HG2 H 1 1.864 0.001 . . . . . . A 89 ARG HG2 . 36111 1 503 . 1 1 54 54 ARG HG3 H 1 1.683 0.009 . . . . . . A 89 ARG HG3 . 36111 1 504 . 1 1 54 54 ARG HD2 H 1 3.151 0.018 . . . . . . A 89 ARG HD2 . 36111 1 505 . 1 1 54 54 ARG HD3 H 1 3.151 0.018 . . . . . . A 89 ARG HD3 . 36111 1 506 . 1 1 54 54 ARG CA C 13 59.538 0.117 . . . . . . A 89 ARG CA . 36111 1 507 . 1 1 54 54 ARG CB C 13 30.063 0.155 . . . . . . A 89 ARG CB . 36111 1 508 . 1 1 54 54 ARG CG C 13 27.668 0.056 . . . . . . A 89 ARG CG . 36111 1 509 . 1 1 54 54 ARG CD C 13 43.657 0.021 . . . . . . A 89 ARG CD . 36111 1 510 . 1 1 54 54 ARG N N 15 121.504 0.031 . . . . . . A 89 ARG N . 36111 1 511 . 1 1 55 55 ALA H H 1 7.530 0.003 . . . . . . A 90 ALA H . 36111 1 512 . 1 1 55 55 ALA HA H 1 4.253 0.028 . . . . . . A 90 ALA HA . 36111 1 513 . 1 1 55 55 ALA HB1 H 1 1.813 0.014 . . . . . . A 90 ALA HB1 . 36111 1 514 . 1 1 55 55 ALA HB2 H 1 1.813 0.014 . . . . . . A 90 ALA HB2 . 36111 1 515 . 1 1 55 55 ALA HB3 H 1 1.813 0.014 . . . . . . A 90 ALA HB3 . 36111 1 516 . 1 1 55 55 ALA CA C 13 54.933 0.071 . . . . . . A 90 ALA CA . 36111 1 517 . 1 1 55 55 ALA CB C 13 17.663 0.151 . . . . . . A 90 ALA CB . 36111 1 518 . 1 1 55 55 ALA N N 15 120.573 0.046 . . . . . . A 90 ALA N . 36111 1 519 . 1 1 56 56 VAL H H 1 7.520 0.007 . . . . . . A 91 VAL H . 36111 1 520 . 1 1 56 56 VAL HA H 1 3.559 0.023 . . . . . . A 91 VAL HA . 36111 1 521 . 1 1 56 56 VAL HB H 1 2.239 0.024 . . . . . . A 91 VAL HB . 36111 1 522 . 1 1 56 56 VAL HG11 H 1 1.129 0.024 . . . . . . A 91 VAL HG11 . 36111 1 523 . 1 1 56 56 VAL HG12 H 1 1.129 0.024 . . . . . . A 91 VAL HG12 . 36111 1 524 . 1 1 56 56 VAL HG13 H 1 1.129 0.024 . . . . . . A 91 VAL HG13 . 36111 1 525 . 1 1 56 56 VAL HG21 H 1 0.983 0.015 . . . . . . A 91 VAL HG21 . 36111 1 526 . 1 1 56 56 VAL HG22 H 1 0.983 0.015 . . . . . . A 91 VAL HG22 . 36111 1 527 . 1 1 56 56 VAL HG23 H 1 0.983 0.015 . . . . . . A 91 VAL HG23 . 36111 1 528 . 1 1 56 56 VAL CA C 13 66.816 0.071 . . . . . . A 91 VAL CA . 36111 1 529 . 1 1 56 56 VAL CB C 13 31.668 0.242 . . . . . . A 91 VAL CB . 36111 1 530 . 1 1 56 56 VAL CG1 C 13 24.108 0.018 . . . . . . A 91 VAL CG1 . 36111 1 531 . 1 1 56 56 VAL CG2 C 13 21.913 0.023 . . . . . . A 91 VAL CG2 . 36111 1 532 . 1 1 56 56 VAL N N 15 118.189 0.044 . . . . . . A 91 VAL N . 36111 1 533 . 1 1 57 57 ASN H H 1 8.736 0.006 . . . . . . A 92 ASN H . 36111 1 534 . 1 1 57 57 ASN HA H 1 4.048 0.013 . . . . . . A 92 ASN HA . 36111 1 535 . 1 1 57 57 ASN HB2 H 1 2.796 0.023 . . . . . . A 92 ASN HB2 . 36111 1 536 . 1 1 57 57 ASN HB3 H 1 2.543 0.017 . . . . . . A 92 ASN HB3 . 36111 1 537 . 1 1 57 57 ASN CA C 13 56.178 0.066 . . . . . . A 92 ASN CA . 36111 1 538 . 1 1 57 57 ASN CB C 13 38.033 0.132 . . . . . . A 92 ASN CB . 36111 1 539 . 1 1 57 57 ASN N N 15 118.405 0.035 . . . . . . A 92 ASN N . 36111 1 540 . 1 1 58 58 LYS H H 1 7.902 0.009 . . . . . . A 93 LYS H . 36111 1 541 . 1 1 58 58 LYS HA H 1 3.940 0.013 . . . . . . A 93 LYS HA . 36111 1 542 . 1 1 58 58 LYS HB2 H 1 1.869 0.025 . . . . . . A 93 LYS HB2 . 36111 1 543 . 1 1 58 58 LYS HB3 H 1 1.869 0.025 . . . . . . A 93 LYS HB3 . 36111 1 544 . 1 1 58 58 LYS HG2 H 1 1.532 0.007 . . . . . . A 93 LYS HG2 . 36111 1 545 . 1 1 58 58 LYS HG3 H 1 1.426 0.010 . . . . . . A 93 LYS HG3 . 36111 1 546 . 1 1 58 58 LYS HD2 H 1 1.694 0.009 . . . . . . A 93 LYS HD2 . 36111 1 547 . 1 1 58 58 LYS HD3 H 1 1.694 0.009 . . . . . . A 93 LYS HD3 . 36111 1 548 . 1 1 58 58 LYS HE2 H 1 2.964 0.010 . . . . . . A 93 LYS HE2 . 36111 1 549 . 1 1 58 58 LYS HE3 H 1 2.964 0.010 . . . . . . A 93 LYS HE3 . 36111 1 550 . 1 1 58 58 LYS CA C 13 59.111 0.105 . . . . . . A 93 LYS CA . 36111 1 551 . 1 1 58 58 LYS CB C 13 32.289 0.123 . . . . . . A 93 LYS CB . 36111 1 552 . 1 1 58 58 LYS CG C 13 25.172 0.035 . . . . . . A 93 LYS CG . 36111 1 553 . 1 1 58 58 LYS CD C 13 29.257 0.065 . . . . . . A 93 LYS CD . 36111 1 554 . 1 1 58 58 LYS CE C 13 41.803 0.027 . . . . . . A 93 LYS CE . 36111 1 555 . 1 1 58 58 LYS N N 15 117.301 0.032 . . . . . . A 93 LYS N . 36111 1 556 . 1 1 59 59 ALA H H 1 7.298 0.006 . . . . . . A 94 ALA H . 36111 1 557 . 1 1 59 59 ALA HA H 1 4.067 0.006 . . . . . . A 94 ALA HA . 36111 1 558 . 1 1 59 59 ALA HB1 H 1 1.415 0.018 . . . . . . A 94 ALA HB1 . 36111 1 559 . 1 1 59 59 ALA HB2 H 1 1.415 0.018 . . . . . . A 94 ALA HB2 . 36111 1 560 . 1 1 59 59 ALA HB3 H 1 1.415 0.018 . . . . . . A 94 ALA HB3 . 36111 1 561 . 1 1 59 59 ALA CA C 13 54.305 0.050 . . . . . . A 94 ALA CA . 36111 1 562 . 1 1 59 59 ALA CB C 13 18.861 0.151 . . . . . . A 94 ALA CB . 36111 1 563 . 1 1 59 59 ALA N N 15 120.356 0.037 . . . . . . A 94 ALA N . 36111 1 564 . 1 1 60 60 VAL H H 1 7.277 0.009 . . . . . . A 95 VAL H . 36111 1 565 . 1 1 60 60 VAL HA H 1 4.391 0.020 . . . . . . A 95 VAL HA . 36111 1 566 . 1 1 60 60 VAL HB H 1 2.145 0.014 . . . . . . A 95 VAL HB . 36111 1 567 . 1 1 60 60 VAL HG11 H 1 0.545 0.015 . . . . . . A 95 VAL HG11 . 36111 1 568 . 1 1 60 60 VAL HG12 H 1 0.545 0.015 . . . . . . A 95 VAL HG12 . 36111 1 569 . 1 1 60 60 VAL HG13 H 1 0.545 0.015 . . . . . . A 95 VAL HG13 . 36111 1 570 . 1 1 60 60 VAL HG21 H 1 0.483 0.019 . . . . . . A 95 VAL HG21 . 36111 1 571 . 1 1 60 60 VAL HG22 H 1 0.483 0.019 . . . . . . A 95 VAL HG22 . 36111 1 572 . 1 1 60 60 VAL HG23 H 1 0.483 0.019 . . . . . . A 95 VAL HG23 . 36111 1 573 . 1 1 60 60 VAL CA C 13 60.368 0.200 . . . . . . A 95 VAL CA . 36111 1 574 . 1 1 60 60 VAL CB C 13 30.947 0.174 . . . . . . A 95 VAL CB . 36111 1 575 . 1 1 60 60 VAL CG1 C 13 22.253 0.041 . . . . . . A 95 VAL CG1 . 36111 1 576 . 1 1 60 60 VAL CG2 C 13 18.879 0.017 . . . . . . A 95 VAL CG2 . 36111 1 577 . 1 1 60 60 VAL N N 15 107.391 0.023 . . . . . . A 95 VAL N . 36111 1 578 . 1 1 61 61 LYS H H 1 6.996 0.031 . . . . . . A 96 LYS H . 36111 1 579 . 1 1 61 61 LYS HA H 1 3.809 0.021 . . . . . . A 96 LYS HA . 36111 1 580 . 1 1 61 61 LYS HB2 H 1 1.926 0.024 . . . . . . A 96 LYS HB2 . 36111 1 581 . 1 1 61 61 LYS HB3 H 1 1.791 0.014 . . . . . . A 96 LYS HB3 . 36111 1 582 . 1 1 61 61 LYS HG2 H 1 1.372 0.017 . . . . . . A 96 LYS HG2 . 36111 1 583 . 1 1 61 61 LYS HG3 H 1 1.372 0.017 . . . . . . A 96 LYS HG3 . 36111 1 584 . 1 1 61 61 LYS HD2 H 1 1.645 0.004 . . . . . . A 96 LYS HD2 . 36111 1 585 . 1 1 61 61 LYS HD3 H 1 1.645 0.004 . . . . . . A 96 LYS HD3 . 36111 1 586 . 1 1 61 61 LYS HE2 H 1 2.948 0.013 . . . . . . A 96 LYS HE2 . 36111 1 587 . 1 1 61 61 LYS HE3 H 1 2.948 0.013 . . . . . . A 96 LYS HE3 . 36111 1 588 . 1 1 61 61 LYS CA C 13 59.702 0.059 . . . . . . A 96 LYS CA . 36111 1 589 . 1 1 61 61 LYS CB C 13 32.574 0.142 . . . . . . A 96 LYS CB . 36111 1 590 . 1 1 61 61 LYS CG C 13 24.269 0.085 . . . . . . A 96 LYS CG . 36111 1 591 . 1 1 61 61 LYS CD C 13 29.477 0.000 . . . . . . A 96 LYS CD . 36111 1 592 . 1 1 61 61 LYS CE C 13 45.279 0.000 . . . . . . A 96 LYS CE . 36111 1 593 . 1 1 61 61 LYS N N 15 120.439 0.031 . . . . . . A 96 LYS N . 36111 1 594 . 1 1 62 62 GLU H H 1 8.316 0.010 . . . . . . A 97 GLU H . 36111 1 595 . 1 1 62 62 GLU HA H 1 3.990 0.019 . . . . . . A 97 GLU HA . 36111 1 596 . 1 1 62 62 GLU HB2 H 1 1.835 0.018 . . . . . . A 97 GLU HB2 . 36111 1 597 . 1 1 62 62 GLU HB3 H 1 1.835 0.018 . . . . . . A 97 GLU HB3 . 36111 1 598 . 1 1 62 62 GLU HG2 H 1 2.221 0.018 . . . . . . A 97 GLU HG2 . 36111 1 599 . 1 1 62 62 GLU HG3 H 1 2.221 0.018 . . . . . . A 97 GLU HG3 . 36111 1 600 . 1 1 62 62 GLU CA C 13 54.957 7.923 . . . . . . A 97 GLU CA . 36111 1 601 . 1 1 62 62 GLU CB C 13 28.692 0.084 . . . . . . A 97 GLU CB . 36111 1 602 . 1 1 62 62 GLU CG C 13 36.626 0.077 . . . . . . A 97 GLU CG . 36111 1 603 . 1 1 62 62 GLU N N 15 117.960 0.051 . . . . . . A 97 GLU N . 36111 1 604 . 1 1 63 63 GLU H H 1 8.557 0.005 . . . . . . A 98 GLU H . 36111 1 605 . 1 1 63 63 GLU HA H 1 3.934 0.018 . . . . . . A 98 GLU HA . 36111 1 606 . 1 1 63 63 GLU HB2 H 1 1.985 0.000 . . . . . . A 98 GLU HB2 . 36111 1 607 . 1 1 63 63 GLU HB3 H 1 1.985 0.000 . . . . . . A 98 GLU HB3 . 36111 1 608 . 1 1 63 63 GLU HG2 H 1 2.148 0.015 . . . . . . A 98 GLU HG2 . 36111 1 609 . 1 1 63 63 GLU HG3 H 1 2.148 0.015 . . . . . . A 98 GLU HG3 . 36111 1 610 . 1 1 63 63 GLU CA C 13 59.626 0.044 . . . . . . A 98 GLU CA . 36111 1 611 . 1 1 63 63 GLU CB C 13 28.532 0.000 . . . . . . A 98 GLU CB . 36111 1 612 . 1 1 63 63 GLU CG C 13 37.515 0.116 . . . . . . A 98 GLU CG . 36111 1 613 . 1 1 63 63 GLU N N 15 120.877 0.034 . . . . . . A 98 GLU N . 36111 1 614 . 1 1 64 64 LEU H H 1 8.008 0.009 . . . . . . A 99 LEU H . 36111 1 615 . 1 1 64 64 LEU HA H 1 3.969 0.006 . . . . . . A 99 LEU HA . 36111 1 616 . 1 1 64 64 LEU HB2 H 1 1.582 0.019 . . . . . . A 99 LEU HB2 . 36111 1 617 . 1 1 64 64 LEU HB3 H 1 1.410 0.011 . . . . . . A 99 LEU HB3 . 36111 1 618 . 1 1 64 64 LEU HG H 1 1.431 0.002 . . . . . . A 99 LEU HG . 36111 1 619 . 1 1 64 64 LEU HD11 H 1 0.473 0.011 . . . . . . A 99 LEU HD11 . 36111 1 620 . 1 1 64 64 LEU HD12 H 1 0.473 0.011 . . . . . . A 99 LEU HD12 . 36111 1 621 . 1 1 64 64 LEU HD13 H 1 0.473 0.011 . . . . . . A 99 LEU HD13 . 36111 1 622 . 1 1 64 64 LEU HD21 H 1 0.272 0.013 . . . . . . A 99 LEU HD21 . 36111 1 623 . 1 1 64 64 LEU HD22 H 1 0.272 0.013 . . . . . . A 99 LEU HD22 . 36111 1 624 . 1 1 64 64 LEU HD23 H 1 0.272 0.013 . . . . . . A 99 LEU HD23 . 36111 1 625 . 1 1 64 64 LEU CA C 13 56.218 0.052 . . . . . . A 99 LEU CA . 36111 1 626 . 1 1 64 64 LEU CB C 13 41.561 0.111 . . . . . . A 99 LEU CB . 36111 1 627 . 1 1 64 64 LEU CG C 13 26.216 0.019 . . . . . . A 99 LEU CG . 36111 1 628 . 1 1 64 64 LEU CD1 C 13 25.313 0.031 . . . . . . A 99 LEU CD1 . 36111 1 629 . 1 1 64 64 LEU CD2 C 13 22.426 0.057 . . . . . . A 99 LEU CD2 . 36111 1 630 . 1 1 64 64 LEU N N 15 117.028 0.069 . . . . . . A 99 LEU N . 36111 1 631 . 1 1 65 65 GLN HA H 1 4.121 0.017 . . . . . . A 100 GLN HA . 36111 1 632 . 1 1 65 65 GLN HB2 H 1 2.399 0.017 . . . . . . A 100 GLN HB2 . 36111 1 633 . 1 1 65 65 GLN HB3 H 1 2.399 0.017 . . . . . . A 100 GLN HB3 . 36111 1 634 . 1 1 65 65 GLN HG2 H 1 2.472 0.000 . . . . . . A 100 GLN HG2 . 36111 1 635 . 1 1 65 65 GLN HG3 H 1 2.401 0.000 . . . . . . A 100 GLN HG3 . 36111 1 636 . 1 1 65 65 GLN CA C 13 57.277 0.090 . . . . . . A 100 GLN CA . 36111 1 637 . 1 1 65 65 GLN CB C 13 28.805 0.091 . . . . . . A 100 GLN CB . 36111 1 638 . 1 1 65 65 GLN CG C 13 34.065 0.038 . . . . . . A 100 GLN CG . 36111 1 639 . 1 1 66 66 GLU H H 1 7.886 0.006 . . . . . . A 101 GLU H . 36111 1 640 . 1 1 66 66 GLU HA H 1 4.460 0.030 . . . . . . A 101 GLU HA . 36111 1 641 . 1 1 66 66 GLU HB2 H 1 2.180 0.004 . . . . . . A 101 GLU HB2 . 36111 1 642 . 1 1 66 66 GLU HB3 H 1 2.180 0.004 . . . . . . A 101 GLU HB3 . 36111 1 643 . 1 1 66 66 GLU HG2 H 1 2.273 0.019 . . . . . . A 101 GLU HG2 . 36111 1 644 . 1 1 66 66 GLU HG3 H 1 2.207 0.013 . . . . . . A 101 GLU HG3 . 36111 1 645 . 1 1 66 66 GLU CA C 13 55.702 0.103 . . . . . . A 101 GLU CA . 36111 1 646 . 1 1 66 66 GLU CB C 13 30.120 0.104 . . . . . . A 101 GLU CB . 36111 1 647 . 1 1 66 66 GLU CG C 13 35.839 0.064 . . . . . . A 101 GLU CG . 36111 1 648 . 1 1 66 66 GLU N N 15 116.295 0.090 . . . . . . A 101 GLU N . 36111 1 649 . 1 1 67 67 ILE H H 1 7.333 0.009 . . . . . . A 102 ILE H . 36111 1 650 . 1 1 67 67 ILE HA H 1 4.252 0.013 . . . . . . A 102 ILE HA . 36111 1 651 . 1 1 67 67 ILE HB H 1 1.820 0.016 . . . . . . A 102 ILE HB . 36111 1 652 . 1 1 67 67 ILE HG12 H 1 1.571 0.008 . . . . . . A 102 ILE HG12 . 36111 1 653 . 1 1 67 67 ILE HG13 H 1 1.121 0.002 . . . . . . A 102 ILE HG13 . 36111 1 654 . 1 1 67 67 ILE HG21 H 1 1.009 0.018 . . . . . . A 102 ILE HG21 . 36111 1 655 . 1 1 67 67 ILE HG22 H 1 1.009 0.018 . . . . . . A 102 ILE HG22 . 36111 1 656 . 1 1 67 67 ILE HG23 H 1 1.009 0.018 . . . . . . A 102 ILE HG23 . 36111 1 657 . 1 1 67 67 ILE HD11 H 1 0.746 0.013 . . . . . . A 102 ILE HD11 . 36111 1 658 . 1 1 67 67 ILE HD12 H 1 0.746 0.013 . . . . . . A 102 ILE HD12 . 36111 1 659 . 1 1 67 67 ILE HD13 H 1 0.746 0.013 . . . . . . A 102 ILE HD13 . 36111 1 660 . 1 1 67 67 ILE CA C 13 61.122 0.034 . . . . . . A 102 ILE CA . 36111 1 661 . 1 1 67 67 ILE CB C 13 39.868 0.033 . . . . . . A 102 ILE CB . 36111 1 662 . 1 1 67 67 ILE CG1 C 13 26.988 0.036 . . . . . . A 102 ILE CG1 . 36111 1 663 . 1 1 67 67 ILE CG2 C 13 18.669 0.030 . . . . . . A 102 ILE CG2 . 36111 1 664 . 1 1 67 67 ILE CD1 C 13 14.244 0.019 . . . . . . A 102 ILE CD1 . 36111 1 665 . 1 1 67 67 ILE N N 15 117.984 0.038 . . . . . . A 102 ILE N . 36111 1 666 . 1 1 68 68 HIS HA H 1 4.655 0.014 . . . . . . A 103 HIS HA . 36111 1 667 . 1 1 68 68 HIS HB2 H 1 3.160 0.020 . . . . . . A 103 HIS HB2 . 36111 1 668 . 1 1 68 68 HIS HB3 H 1 3.160 0.020 . . . . . . A 103 HIS HB3 . 36111 1 669 . 1 1 68 68 HIS CA C 13 57.453 0.057 . . . . . . A 103 HIS CA . 36111 1 670 . 1 1 68 68 HIS CB C 13 31.378 0.233 . . . . . . A 103 HIS CB . 36111 1 671 . 1 1 69 69 ALA H H 1 7.799 0.009 . . . . . . A 104 ALA H . 36111 1 672 . 1 1 69 69 ALA HA H 1 4.639 0.023 . . . . . . A 104 ALA HA . 36111 1 673 . 1 1 69 69 ALA HB1 H 1 1.355 0.017 . . . . . . A 104 ALA HB1 . 36111 1 674 . 1 1 69 69 ALA HB2 H 1 1.355 0.017 . . . . . . A 104 ALA HB2 . 36111 1 675 . 1 1 69 69 ALA HB3 H 1 1.355 0.017 . . . . . . A 104 ALA HB3 . 36111 1 676 . 1 1 69 69 ALA CA C 13 51.812 0.088 . . . . . . A 104 ALA CA . 36111 1 677 . 1 1 69 69 ALA CB C 13 20.597 0.180 . . . . . . A 104 ALA CB . 36111 1 678 . 1 1 69 69 ALA N N 15 121.946 0.063 . . . . . . A 104 ALA N . 36111 1 679 . 1 1 70 70 PHE H H 1 8.452 0.015 . . . . . . A 105 PHE H . 36111 1 680 . 1 1 70 70 PHE HA H 1 4.477 0.028 . . . . . . A 105 PHE HA . 36111 1 681 . 1 1 70 70 PHE HB2 H 1 2.941 0.026 . . . . . . A 105 PHE HB2 . 36111 1 682 . 1 1 70 70 PHE HB3 H 1 2.941 0.026 . . . . . . A 105 PHE HB3 . 36111 1 683 . 1 1 70 70 PHE CA C 13 56.352 0.125 . . . . . . A 105 PHE CA . 36111 1 684 . 1 1 70 70 PHE CB C 13 42.111 0.314 . . . . . . A 105 PHE CB . 36111 1 685 . 1 1 70 70 PHE N N 15 121.892 0.047 . . . . . . A 105 PHE N . 36111 1 686 . 1 1 71 71 SER H H 1 8.003 0.016 . . . . . . A 106 SER H . 36111 1 687 . 1 1 71 71 SER HA H 1 4.583 0.017 . . . . . . A 106 SER HA . 36111 1 688 . 1 1 71 71 SER HB2 H 1 3.798 0.019 . . . . . . A 106 SER HB2 . 36111 1 689 . 1 1 71 71 SER HB3 H 1 3.750 0.001 . . . . . . A 106 SER HB3 . 36111 1 690 . 1 1 71 71 SER CA C 13 56.218 0.184 . . . . . . A 106 SER CA . 36111 1 691 . 1 1 71 71 SER CB C 13 64.832 0.051 . . . . . . A 106 SER CB . 36111 1 692 . 1 1 71 71 SER N N 15 120.215 0.116 . . . . . . A 106 SER N . 36111 1 693 . 1 1 72 72 CYS H H 1 8.541 0.005 . . . . . . A 107 CYS H . 36111 1 694 . 1 1 72 72 CYS HA H 1 5.559 0.020 . . . . . . A 107 CYS HA . 36111 1 695 . 1 1 72 72 CYS HB2 H 1 2.682 0.017 . . . . . . A 107 CYS HB2 . 36111 1 696 . 1 1 72 72 CYS HB3 H 1 2.367 0.022 . . . . . . A 107 CYS HB3 . 36111 1 697 . 1 1 72 72 CYS CA C 13 55.837 0.054 . . . . . . A 107 CYS CA . 36111 1 698 . 1 1 72 72 CYS CB C 13 30.321 0.153 . . . . . . A 107 CYS CB . 36111 1 699 . 1 1 72 72 CYS N N 15 119.707 0.061 . . . . . . A 107 CYS N . 36111 1 700 . 1 1 73 73 LYS H H 1 8.631 0.004 . . . . . . A 108 LYS H . 36111 1 701 . 1 1 73 73 LYS HA H 1 4.369 0.015 . . . . . . A 108 LYS HA . 36111 1 702 . 1 1 73 73 LYS HB2 H 1 1.622 0.028 . . . . . . A 108 LYS HB2 . 36111 1 703 . 1 1 73 73 LYS HB3 H 1 1.622 0.028 . . . . . . A 108 LYS HB3 . 36111 1 704 . 1 1 73 73 LYS HG2 H 1 1.418 0.018 . . . . . . A 108 LYS HG2 . 36111 1 705 . 1 1 73 73 LYS HG3 H 1 1.418 0.018 . . . . . . A 108 LYS HG3 . 36111 1 706 . 1 1 73 73 LYS HD2 H 1 1.816 0.005 . . . . . . A 108 LYS HD2 . 36111 1 707 . 1 1 73 73 LYS HD3 H 1 1.816 0.005 . . . . . . A 108 LYS HD3 . 36111 1 708 . 1 1 73 73 LYS HE2 H 1 2.958 0.022 . . . . . . A 108 LYS HE2 . 36111 1 709 . 1 1 73 73 LYS HE3 H 1 2.958 0.022 . . . . . . A 108 LYS HE3 . 36111 1 710 . 1 1 73 73 LYS CA C 13 55.475 0.050 . . . . . . A 108 LYS CA . 36111 1 711 . 1 1 73 73 LYS CB C 13 35.491 0.141 . . . . . . A 108 LYS CB . 36111 1 712 . 1 1 73 73 LYS CG C 13 25.113 0.038 . . . . . . A 108 LYS CG . 36111 1 713 . 1 1 73 73 LYS CD C 13 29.115 0.041 . . . . . . A 108 LYS CD . 36111 1 714 . 1 1 73 73 LYS CE C 13 41.843 0.000 . . . . . . A 108 LYS CE . 36111 1 715 . 1 1 73 73 LYS N N 15 127.273 0.030 . . . . . . A 108 LYS N . 36111 1 716 . 1 1 74 74 CYS H H 1 7.775 0.015 . . . . . . A 109 CYS H . 36111 1 717 . 1 1 74 74 CYS HA H 1 5.030 0.020 . . . . . . A 109 CYS HA . 36111 1 718 . 1 1 74 74 CYS HB2 H 1 2.038 0.014 . . . . . . A 109 CYS HB2 . 36111 1 719 . 1 1 74 74 CYS HB3 H 1 2.038 0.014 . . . . . . A 109 CYS HB3 . 36111 1 720 . 1 1 74 74 CYS CA C 13 56.267 0.200 . . . . . . A 109 CYS CA . 36111 1 721 . 1 1 74 74 CYS CB C 13 30.712 0.151 . . . . . . A 109 CYS CB . 36111 1 722 . 1 1 74 74 CYS N N 15 119.408 0.073 . . . . . . A 109 CYS N . 36111 1 723 . 1 1 75 75 TYR H H 1 9.059 0.009 . . . . . . A 110 TYR H . 36111 1 724 . 1 1 75 75 TYR HA H 1 5.510 0.016 . . . . . . A 110 TYR HA . 36111 1 725 . 1 1 75 75 TYR HB2 H 1 3.860 0.013 . . . . . . A 110 TYR HB2 . 36111 1 726 . 1 1 75 75 TYR HB3 H 1 2.649 0.023 . . . . . . A 110 TYR HB3 . 36111 1 727 . 1 1 75 75 TYR CA C 13 55.999 0.061 . . . . . . A 110 TYR CA . 36111 1 728 . 1 1 75 75 TYR CB C 13 44.241 0.094 . . . . . . A 110 TYR CB . 36111 1 729 . 1 1 75 75 TYR N N 15 123.124 0.022 . . . . . . A 110 TYR N . 36111 1 730 . 1 1 76 76 THR H H 1 9.116 0.010 . . . . . . A 111 THR H . 36111 1 731 . 1 1 76 76 THR HA H 1 4.957 0.004 . . . . . . A 111 THR HA . 36111 1 732 . 1 1 76 76 THR HB H 1 4.838 0.032 . . . . . . A 111 THR HB . 36111 1 733 . 1 1 76 76 THR HG21 H 1 1.366 0.019 . . . . . . A 111 THR HG21 . 36111 1 734 . 1 1 76 76 THR HG22 H 1 1.366 0.019 . . . . . . A 111 THR HG22 . 36111 1 735 . 1 1 76 76 THR HG23 H 1 1.366 0.019 . . . . . . A 111 THR HG23 . 36111 1 736 . 1 1 76 76 THR CA C 13 60.764 0.120 . . . . . . A 111 THR CA . 36111 1 737 . 1 1 76 76 THR CB C 13 69.516 0.005 . . . . . . A 111 THR CB . 36111 1 738 . 1 1 76 76 THR CG2 C 13 21.907 0.032 . . . . . . A 111 THR CG2 . 36111 1 739 . 1 1 76 76 THR N N 15 112.492 0.066 . . . . . . A 111 THR N . 36111 1 740 . 1 1 77 77 GLU H H 1 8.876 0.011 . . . . . . A 112 GLU H . 36111 1 741 . 1 1 77 77 GLU HA H 1 3.669 0.018 . . . . . . A 112 GLU HA . 36111 1 742 . 1 1 77 77 GLU HB2 H 1 1.785 0.028 . . . . . . A 112 GLU HB2 . 36111 1 743 . 1 1 77 77 GLU HB3 H 1 1.785 0.028 . . . . . . A 112 GLU HB3 . 36111 1 744 . 1 1 77 77 GLU HG2 H 1 2.076 0.027 . . . . . . A 112 GLU HG2 . 36111 1 745 . 1 1 77 77 GLU HG3 H 1 2.076 0.027 . . . . . . A 112 GLU HG3 . 36111 1 746 . 1 1 77 77 GLU CA C 13 61.804 0.068 . . . . . . A 112 GLU CA . 36111 1 747 . 1 1 77 77 GLU CB C 13 28.180 0.176 . . . . . . A 112 GLU CB . 36111 1 748 . 1 1 77 77 GLU CG C 13 37.300 0.219 . . . . . . A 112 GLU CG . 36111 1 749 . 1 1 77 77 GLU N N 15 119.502 0.044 . . . . . . A 112 GLU N . 36111 1 750 . 1 1 78 78 GLU H H 1 9.329 0.002 . . . . . . A 113 GLU H . 36111 1 751 . 1 1 78 78 GLU HA H 1 4.015 0.022 . . . . . . A 113 GLU HA . 36111 1 752 . 1 1 78 78 GLU HB2 H 1 2.116 0.019 . . . . . . A 113 GLU HB2 . 36111 1 753 . 1 1 78 78 GLU HB3 H 1 1.918 0.024 . . . . . . A 113 GLU HB3 . 36111 1 754 . 1 1 78 78 GLU HG2 H 1 2.239 0.009 . . . . . . A 113 GLU HG2 . 36111 1 755 . 1 1 78 78 GLU HG3 H 1 2.239 0.009 . . . . . . A 113 GLU HG3 . 36111 1 756 . 1 1 78 78 GLU CA C 13 59.255 0.082 . . . . . . A 113 GLU CA . 36111 1 757 . 1 1 78 78 GLU CB C 13 29.064 0.135 . . . . . . A 113 GLU CB . 36111 1 758 . 1 1 78 78 GLU CG C 13 36.043 0.000 . . . . . . A 113 GLU CG . 36111 1 759 . 1 1 78 78 GLU N N 15 121.399 0.033 . . . . . . A 113 GLU N . 36111 1 760 . 1 1 79 79 GLU H H 1 7.763 0.010 . . . . . . A 114 GLU H . 36111 1 761 . 1 1 79 79 GLU HA H 1 3.907 0.020 . . . . . . A 114 GLU HA . 36111 1 762 . 1 1 79 79 GLU HB2 H 1 2.608 0.014 . . . . . . A 114 GLU HB2 . 36111 1 763 . 1 1 79 79 GLU HB3 H 1 2.608 0.014 . . . . . . A 114 GLU HB3 . 36111 1 764 . 1 1 79 79 GLU HG2 H 1 2.479 0.030 . . . . . . A 114 GLU HG2 . 36111 1 765 . 1 1 79 79 GLU HG3 H 1 2.479 0.030 . . . . . . A 114 GLU HG3 . 36111 1 766 . 1 1 79 79 GLU CA C 13 58.710 0.098 . . . . . . A 114 GLU CA . 36111 1 767 . 1 1 79 79 GLU CB C 13 30.354 0.099 . . . . . . A 114 GLU CB . 36111 1 768 . 1 1 79 79 GLU N N 15 119.490 0.044 . . . . . . A 114 GLU N . 36111 1 769 . 1 1 80 80 TRP H H 1 8.619 0.008 . . . . . . A 115 TRP H . 36111 1 770 . 1 1 80 80 TRP HA H 1 4.198 0.012 . . . . . . A 115 TRP HA . 36111 1 771 . 1 1 80 80 TRP HB2 H 1 3.280 0.012 . . . . . . A 115 TRP HB2 . 36111 1 772 . 1 1 80 80 TRP HB3 H 1 3.150 0.018 . . . . . . A 115 TRP HB3 . 36111 1 773 . 1 1 80 80 TRP CA C 13 58.554 0.111 . . . . . . A 115 TRP CA . 36111 1 774 . 1 1 80 80 TRP CB C 13 31.403 0.145 . . . . . . A 115 TRP CB . 36111 1 775 . 1 1 80 80 TRP N N 15 119.932 0.027 . . . . . . A 115 TRP N . 36111 1 776 . 1 1 81 81 SER H H 1 8.108 0.007 . . . . . . A 116 SER H . 36111 1 777 . 1 1 81 81 SER HA H 1 3.960 0.000 . . . . . . A 116 SER HA . 36111 1 778 . 1 1 81 81 SER CA C 13 61.088 0.081 . . . . . . A 116 SER CA . 36111 1 779 . 1 1 81 81 SER CB C 13 62.498 0.155 . . . . . . A 116 SER CB . 36111 1 780 . 1 1 81 81 SER N N 15 113.193 0.069 . . . . . . A 116 SER N . 36111 1 781 . 1 1 82 82 LYS H H 1 7.013 0.043 . . . . . . A 117 LYS H . 36111 1 782 . 1 1 82 82 LYS HA H 1 4.100 0.015 . . . . . . A 117 LYS HA . 36111 1 783 . 1 1 82 82 LYS HB2 H 1 1.876 0.023 . . . . . . A 117 LYS HB2 . 36111 1 784 . 1 1 82 82 LYS HB3 H 1 1.756 0.016 . . . . . . A 117 LYS HB3 . 36111 1 785 . 1 1 82 82 LYS HG2 H 1 1.404 0.012 . . . . . . A 117 LYS HG2 . 36111 1 786 . 1 1 82 82 LYS HG3 H 1 1.404 0.012 . . . . . . A 117 LYS HG3 . 36111 1 787 . 1 1 82 82 LYS HD2 H 1 1.594 0.027 . . . . . . A 117 LYS HD2 . 36111 1 788 . 1 1 82 82 LYS HD3 H 1 1.594 0.027 . . . . . . A 117 LYS HD3 . 36111 1 789 . 1 1 82 82 LYS HE2 H 1 2.900 0.014 . . . . . . A 117 LYS HE2 . 36111 1 790 . 1 1 82 82 LYS HE3 H 1 2.900 0.014 . . . . . . A 117 LYS HE3 . 36111 1 791 . 1 1 82 82 LYS CA C 13 57.031 0.090 . . . . . . A 117 LYS CA . 36111 1 792 . 1 1 82 82 LYS CB C 13 32.488 0.160 . . . . . . A 117 LYS CB . 36111 1 793 . 1 1 82 82 LYS CD C 13 28.732 0.046 . . . . . . A 117 LYS CD . 36111 1 794 . 1 1 82 82 LYS CE C 13 42.011 0.064 . . . . . . A 117 LYS CE . 36111 1 795 . 1 1 82 82 LYS N N 15 118.303 0.030 . . . . . . A 117 LYS N . 36111 1 796 . 1 1 83 83 ILE H H 1 7.206 0.002 . . . . . . A 118 ILE H . 36111 1 797 . 1 1 83 83 ILE HA H 1 3.726 0.013 . . . . . . A 118 ILE HA . 36111 1 798 . 1 1 83 83 ILE HB H 1 1.439 0.008 . . . . . . A 118 ILE HB . 36111 1 799 . 1 1 83 83 ILE HG12 H 1 1.093 0.023 . . . . . . A 118 ILE HG12 . 36111 1 800 . 1 1 83 83 ILE HG13 H 1 0.985 0.010 . . . . . . A 118 ILE HG13 . 36111 1 801 . 1 1 83 83 ILE HG21 H 1 0.484 0.004 . . . . . . A 118 ILE HG21 . 36111 1 802 . 1 1 83 83 ILE HG22 H 1 0.484 0.004 . . . . . . A 118 ILE HG22 . 36111 1 803 . 1 1 83 83 ILE HG23 H 1 0.484 0.004 . . . . . . A 118 ILE HG23 . 36111 1 804 . 1 1 83 83 ILE HD11 H 1 0.429 0.024 . . . . . . A 118 ILE HD11 . 36111 1 805 . 1 1 83 83 ILE HD12 H 1 0.429 0.024 . . . . . . A 118 ILE HD12 . 36111 1 806 . 1 1 83 83 ILE HD13 H 1 0.429 0.024 . . . . . . A 118 ILE HD13 . 36111 1 807 . 1 1 83 83 ILE CA C 13 62.168 0.077 . . . . . . A 118 ILE CA . 36111 1 808 . 1 1 83 83 ILE CB C 13 37.726 0.264 . . . . . . A 118 ILE CB . 36111 1 809 . 1 1 83 83 ILE CG1 C 13 27.668 0.028 . . . . . . A 118 ILE CG1 . 36111 1 810 . 1 1 83 83 ILE CG2 C 13 17.188 0.020 . . . . . . A 118 ILE CG2 . 36111 1 811 . 1 1 83 83 ILE CD1 C 13 12.305 0.018 . . . . . . A 118 ILE CD1 . 36111 1 812 . 1 1 83 83 ILE N N 15 120.038 0.045 . . . . . . A 118 ILE N . 36111 1 813 . 1 1 84 84 VAL H H 1 7.614 0.003 . . . . . . A 119 VAL H . 36111 1 814 . 1 1 84 84 VAL HA H 1 3.364 0.017 . . . . . . A 119 VAL HA . 36111 1 815 . 1 1 84 84 VAL HB H 1 1.299 0.011 . . . . . . A 119 VAL HB . 36111 1 816 . 1 1 84 84 VAL HG11 H 1 0.405 0.009 . . . . . . A 119 VAL HG11 . 36111 1 817 . 1 1 84 84 VAL HG12 H 1 0.405 0.009 . . . . . . A 119 VAL HG12 . 36111 1 818 . 1 1 84 84 VAL HG13 H 1 0.405 0.009 . . . . . . A 119 VAL HG13 . 36111 1 819 . 1 1 84 84 VAL HG21 H 1 0.405 0.009 . . . . . . A 119 VAL HG21 . 36111 1 820 . 1 1 84 84 VAL HG22 H 1 0.405 0.009 . . . . . . A 119 VAL HG22 . 36111 1 821 . 1 1 84 84 VAL HG23 H 1 0.405 0.009 . . . . . . A 119 VAL HG23 . 36111 1 822 . 1 1 84 84 VAL CA C 13 63.557 0.109 . . . . . . A 119 VAL CA . 36111 1 823 . 1 1 84 84 VAL CB C 13 31.369 0.183 . . . . . . A 119 VAL CB . 36111 1 824 . 1 1 84 84 VAL CG1 C 13 20.571 0.030 . . . . . . A 119 VAL CG1 . 36111 1 825 . 1 1 84 84 VAL CG2 C 13 20.571 0.030 . . . . . . A 119 VAL CG2 . 36111 1 826 . 1 1 84 84 VAL N N 15 120.497 0.028 . . . . . . A 119 VAL N . 36111 1 827 . 1 1 85 85 VAL H H 1 7.276 0.007 . . . . . . A 120 VAL H . 36111 1 828 . 1 1 85 85 VAL HA H 1 3.872 0.017 . . . . . . A 120 VAL HA . 36111 1 829 . 1 1 85 85 VAL HB H 1 2.007 0.017 . . . . . . A 120 VAL HB . 36111 1 830 . 1 1 85 85 VAL HG11 H 1 0.809 0.020 . . . . . . A 120 VAL HG11 . 36111 1 831 . 1 1 85 85 VAL HG12 H 1 0.809 0.020 . . . . . . A 120 VAL HG12 . 36111 1 832 . 1 1 85 85 VAL HG13 H 1 0.809 0.020 . . . . . . A 120 VAL HG13 . 36111 1 833 . 1 1 85 85 VAL HG21 H 1 0.809 0.020 . . . . . . A 120 VAL HG21 . 36111 1 834 . 1 1 85 85 VAL HG22 H 1 0.809 0.020 . . . . . . A 120 VAL HG22 . 36111 1 835 . 1 1 85 85 VAL HG23 H 1 0.809 0.020 . . . . . . A 120 VAL HG23 . 36111 1 836 . 1 1 85 85 VAL CA C 13 62.772 0.054 . . . . . . A 120 VAL CA . 36111 1 837 . 1 1 85 85 VAL CB C 13 31.721 0.265 . . . . . . A 120 VAL CB . 36111 1 838 . 1 1 85 85 VAL CG1 C 13 20.877 0.031 . . . . . . A 120 VAL CG1 . 36111 1 839 . 1 1 85 85 VAL CG2 C 13 20.877 0.031 . . . . . . A 120 VAL CG2 . 36111 1 840 . 1 1 85 85 VAL N N 15 119.315 0.036 . . . . . . A 120 VAL N . 36111 1 841 . 1 1 86 86 LEU H H 1 7.784 0.003 . . . . . . A 121 LEU H . 36111 1 842 . 1 1 86 86 LEU HA H 1 4.185 0.012 . . . . . . A 121 LEU HA . 36111 1 843 . 1 1 86 86 LEU HB2 H 1 1.574 0.020 . . . . . . A 121 LEU HB2 . 36111 1 844 . 1 1 86 86 LEU HB3 H 1 1.414 0.014 . . . . . . A 121 LEU HB3 . 36111 1 845 . 1 1 86 86 LEU HD11 H 1 0.835 0.004 . . . . . . A 121 LEU HD11 . 36111 1 846 . 1 1 86 86 LEU HD12 H 1 0.835 0.004 . . . . . . A 121 LEU HD12 . 36111 1 847 . 1 1 86 86 LEU HD13 H 1 0.835 0.004 . . . . . . A 121 LEU HD13 . 36111 1 848 . 1 1 86 86 LEU HD21 H 1 0.776 0.004 . . . . . . A 121 LEU HD21 . 36111 1 849 . 1 1 86 86 LEU HD22 H 1 0.776 0.004 . . . . . . A 121 LEU HD22 . 36111 1 850 . 1 1 86 86 LEU HD23 H 1 0.776 0.004 . . . . . . A 121 LEU HD23 . 36111 1 851 . 1 1 86 86 LEU CA C 13 55.244 0.140 . . . . . . A 121 LEU CA . 36111 1 852 . 1 1 86 86 LEU CB C 13 42.100 0.134 . . . . . . A 121 LEU CB . 36111 1 853 . 1 1 86 86 LEU CD1 C 13 25.044 0.001 . . . . . . A 121 LEU CD1 . 36111 1 854 . 1 1 86 86 LEU CD2 C 13 22.736 0.000 . . . . . . A 121 LEU CD2 . 36111 1 855 . 1 1 86 86 LEU N N 15 123.604 0.017 . . . . . . A 121 LEU N . 36111 1 856 . 1 1 87 87 GLU H H 1 8.145 0.006 . . . . . . A 122 GLU H . 36111 1 857 . 1 1 87 87 GLU HA H 1 4.103 0.013 . . . . . . A 122 GLU HA . 36111 1 858 . 1 1 87 87 GLU HB2 H 1 1.830 0.021 . . . . . . A 122 GLU HB2 . 36111 1 859 . 1 1 87 87 GLU HB3 H 1 1.830 0.021 . . . . . . A 122 GLU HB3 . 36111 1 860 . 1 1 87 87 GLU HG2 H 1 2.157 0.005 . . . . . . A 122 GLU HG2 . 36111 1 861 . 1 1 87 87 GLU HG3 H 1 2.057 0.004 . . . . . . A 122 GLU HG3 . 36111 1 862 . 1 1 87 87 GLU CA C 13 56.706 0.108 . . . . . . A 122 GLU CA . 36111 1 863 . 1 1 87 87 GLU CB C 13 29.791 0.123 . . . . . . A 122 GLU CB . 36111 1 864 . 1 1 87 87 GLU CG C 13 36.256 0.000 . . . . . . A 122 GLU CG . 36111 1 865 . 1 1 87 87 GLU N N 15 119.850 0.033 . . . . . . A 122 GLU N . 36111 1 866 . 1 1 88 88 HIS H H 1 8.013 0.010 . . . . . . A 123 HIS H . 36111 1 867 . 1 1 88 88 HIS CA C 13 56.304 0.000 . . . . . . A 123 HIS CA . 36111 1 868 . 1 1 88 88 HIS CB C 13 30.305 0.000 . . . . . . A 123 HIS CB . 36111 1 869 . 1 1 88 88 HIS N N 15 119.176 0.025 . . . . . . A 123 HIS N . 36111 1 stop_ save_