data_11558 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11558 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the peptidyl prolyl cis-trans isomerase domain of C113D mutant human Pin1 without sulfate ion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-24 _Entry.Accession_date 2014-03-24 _Entry.Last_release_date 2014-03-24 _Entry.Original_release_date 2014-03-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.61 _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 Ning Xu . . . . 11558 2 Yu Tamari . . . . 11558 3 Naoya Tochio . . . . 11558 4 Shin-ichi Tate . . . . 11558 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11558 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 325 11558 '15N chemical shifts' 107 11558 '1H chemical shifts' 107 11558 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 . . 2018-12-18 . original BMRB . 11558 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11557 ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the peptidyl prolyl cis-trans isomerase domain of human Pin1 without sulfate ion ; 11558 BMRB 11559 'Solution structure of the peptidyl prolyl cis-trans isomerase domain of human Pin1 with sulfate ion' 11558 BMRB 11560 'Solution structure of the peptidyl prolyl cis-trans isomerase domain of C113D mutant with sulfate ion' 11558 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11558 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/bi5007817 _Citation.PubMed_ID 25100325 _Citation.Full_citation . _Citation.Title ; The C113D mutation in human Pin1 causes allosteric structural changes in the phosphate binding pocket of the PPIase domain through the tug of war in the dual-histidine motif. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 53 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5568 _Citation.Page_last 5578 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ning Xu . . . . 11558 1 2 Naoya Tochio . . . . 11558 1 3 Jong Wang . . . . 11558 1 4 Yu Tamari . . . . 11558 1 5 Jun-ichi Uewaki . . . . 11558 1 6 Naoko Utsunomiya-Tate . . . . 11558 1 7 Kazuhiko Igarashi . . . . 11558 1 8 Takuma Shiraki . . . . 11558 1 9 Naohiro Kobayashi . . . . 11558 1 10 Shin-ichi Tate . . . . 11558 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11558 _Assembly.ID 1 _Assembly.Name 'C113D mutant human Pin1 PPIase domain' _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 PPIase 1 $C113D_mutant_hPin1_PPIase_domain A . yes native no no . . . 11558 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C113D_mutant_hPin1_PPIase_domain _Entity.Sf_category entity _Entity.Sf_framecode C113D_mutant_hPin1_PPIase_domain _Entity.Entry_ID 11558 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C113D_mutant_hPin1_PPIase_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMEPARVRCSHLLVKHSQ SRRPSSWRQEKITRTKEEAL ELINGYIQKIKSGEEDFESL ASQFSDDSSAKARGDLGAFS RGQMQKPFEDASFALRTGEM SGPVFTDSGIHIILRTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 11558 1 2 2 SER . 11558 1 3 3 HIS . 11558 1 4 4 MET . 11558 1 5 5 GLU . 11558 1 6 6 PRO . 11558 1 7 7 ALA . 11558 1 8 8 ARG . 11558 1 9 9 VAL . 11558 1 10 10 ARG . 11558 1 11 11 CYS . 11558 1 12 12 SER . 11558 1 13 13 HIS . 11558 1 14 14 LEU . 11558 1 15 15 LEU . 11558 1 16 16 VAL . 11558 1 17 17 LYS . 11558 1 18 18 HIS . 11558 1 19 19 SER . 11558 1 20 20 GLN . 11558 1 21 21 SER . 11558 1 22 22 ARG . 11558 1 23 23 ARG . 11558 1 24 24 PRO . 11558 1 25 25 SER . 11558 1 26 26 SER . 11558 1 27 27 TRP . 11558 1 28 28 ARG . 11558 1 29 29 GLN . 11558 1 30 30 GLU . 11558 1 31 31 LYS . 11558 1 32 32 ILE . 11558 1 33 33 THR . 11558 1 34 34 ARG . 11558 1 35 35 THR . 11558 1 36 36 LYS . 11558 1 37 37 GLU . 11558 1 38 38 GLU . 11558 1 39 39 ALA . 11558 1 40 40 LEU . 11558 1 41 41 GLU . 11558 1 42 42 LEU . 11558 1 43 43 ILE . 11558 1 44 44 ASN . 11558 1 45 45 GLY . 11558 1 46 46 TYR . 11558 1 47 47 ILE . 11558 1 48 48 GLN . 11558 1 49 49 LYS . 11558 1 50 50 ILE . 11558 1 51 51 LYS . 11558 1 52 52 SER . 11558 1 53 53 GLY . 11558 1 54 54 GLU . 11558 1 55 55 GLU . 11558 1 56 56 ASP . 11558 1 57 57 PHE . 11558 1 58 58 GLU . 11558 1 59 59 SER . 11558 1 60 60 LEU . 11558 1 61 61 ALA . 11558 1 62 62 SER . 11558 1 63 63 GLN . 11558 1 64 64 PHE . 11558 1 65 65 SER . 11558 1 66 66 ASP . 11558 1 67 67 ASP . 11558 1 68 68 SER . 11558 1 69 69 SER . 11558 1 70 70 ALA . 11558 1 71 71 LYS . 11558 1 72 72 ALA . 11558 1 73 73 ARG . 11558 1 74 74 GLY . 11558 1 75 75 ASP . 11558 1 76 76 LEU . 11558 1 77 77 GLY . 11558 1 78 78 ALA . 11558 1 79 79 PHE . 11558 1 80 80 SER . 11558 1 81 81 ARG . 11558 1 82 82 GLY . 11558 1 83 83 GLN . 11558 1 84 84 MET . 11558 1 85 85 GLN . 11558 1 86 86 LYS . 11558 1 87 87 PRO . 11558 1 88 88 PHE . 11558 1 89 89 GLU . 11558 1 90 90 ASP . 11558 1 91 91 ALA . 11558 1 92 92 SER . 11558 1 93 93 PHE . 11558 1 94 94 ALA . 11558 1 95 95 LEU . 11558 1 96 96 ARG . 11558 1 97 97 THR . 11558 1 98 98 GLY . 11558 1 99 99 GLU . 11558 1 100 100 MET . 11558 1 101 101 SER . 11558 1 102 102 GLY . 11558 1 103 103 PRO . 11558 1 104 104 VAL . 11558 1 105 105 PHE . 11558 1 106 106 THR . 11558 1 107 107 ASP . 11558 1 108 108 SER . 11558 1 109 109 GLY . 11558 1 110 110 ILE . 11558 1 111 111 HIS . 11558 1 112 112 ILE . 11558 1 113 113 ILE . 11558 1 114 114 LEU . 11558 1 115 115 ARG . 11558 1 116 116 THR . 11558 1 117 117 GLU . 11558 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 11558 1 . SER 2 2 11558 1 . HIS 3 3 11558 1 . MET 4 4 11558 1 . GLU 5 5 11558 1 . PRO 6 6 11558 1 . ALA 7 7 11558 1 . ARG 8 8 11558 1 . VAL 9 9 11558 1 . ARG 10 10 11558 1 . CYS 11 11 11558 1 . SER 12 12 11558 1 . HIS 13 13 11558 1 . LEU 14 14 11558 1 . LEU 15 15 11558 1 . VAL 16 16 11558 1 . LYS 17 17 11558 1 . HIS 18 18 11558 1 . SER 19 19 11558 1 . GLN 20 20 11558 1 . SER 21 21 11558 1 . ARG 22 22 11558 1 . ARG 23 23 11558 1 . PRO 24 24 11558 1 . SER 25 25 11558 1 . SER 26 26 11558 1 . TRP 27 27 11558 1 . ARG 28 28 11558 1 . GLN 29 29 11558 1 . GLU 30 30 11558 1 . LYS 31 31 11558 1 . ILE 32 32 11558 1 . THR 33 33 11558 1 . ARG 34 34 11558 1 . THR 35 35 11558 1 . LYS 36 36 11558 1 . GLU 37 37 11558 1 . GLU 38 38 11558 1 . ALA 39 39 11558 1 . LEU 40 40 11558 1 . GLU 41 41 11558 1 . LEU 42 42 11558 1 . ILE 43 43 11558 1 . ASN 44 44 11558 1 . GLY 45 45 11558 1 . TYR 46 46 11558 1 . ILE 47 47 11558 1 . GLN 48 48 11558 1 . LYS 49 49 11558 1 . ILE 50 50 11558 1 . LYS 51 51 11558 1 . SER 52 52 11558 1 . GLY 53 53 11558 1 . GLU 54 54 11558 1 . GLU 55 55 11558 1 . ASP 56 56 11558 1 . PHE 57 57 11558 1 . GLU 58 58 11558 1 . SER 59 59 11558 1 . LEU 60 60 11558 1 . ALA 61 61 11558 1 . SER 62 62 11558 1 . GLN 63 63 11558 1 . PHE 64 64 11558 1 . SER 65 65 11558 1 . ASP 66 66 11558 1 . ASP 67 67 11558 1 . SER 68 68 11558 1 . SER 69 69 11558 1 . ALA 70 70 11558 1 . LYS 71 71 11558 1 . ALA 72 72 11558 1 . ARG 73 73 11558 1 . GLY 74 74 11558 1 . ASP 75 75 11558 1 . LEU 76 76 11558 1 . GLY 77 77 11558 1 . ALA 78 78 11558 1 . PHE 79 79 11558 1 . SER 80 80 11558 1 . ARG 81 81 11558 1 . GLY 82 82 11558 1 . GLN 83 83 11558 1 . MET 84 84 11558 1 . GLN 85 85 11558 1 . LYS 86 86 11558 1 . PRO 87 87 11558 1 . PHE 88 88 11558 1 . GLU 89 89 11558 1 . ASP 90 90 11558 1 . ALA 91 91 11558 1 . SER 92 92 11558 1 . PHE 93 93 11558 1 . ALA 94 94 11558 1 . LEU 95 95 11558 1 . ARG 96 96 11558 1 . THR 97 97 11558 1 . GLY 98 98 11558 1 . GLU 99 99 11558 1 . MET 100 100 11558 1 . SER 101 101 11558 1 . GLY 102 102 11558 1 . PRO 103 103 11558 1 . VAL 104 104 11558 1 . PHE 105 105 11558 1 . THR 106 106 11558 1 . ASP 107 107 11558 1 . SER 108 108 11558 1 . GLY 109 109 11558 1 . ILE 110 110 11558 1 . HIS 111 111 11558 1 . ILE 112 112 11558 1 . ILE 113 113 11558 1 . LEU 114 114 11558 1 . ARG 115 115 11558 1 . THR 116 116 11558 1 . GLU 117 117 11558 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 11558 _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 $C113D_mutant_hPin1_PPIase_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 11558 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 11558 _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 $C113D_mutant_hPin1_PPIase_domain . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . pET28a . . . 11558 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11558 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94.12% H2O/5.88% 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 'C113D mutant hPin1 PPIase domain' '[U-13C; U-15N]' . . 1 $C113D_mutant_hPin1_PPIase_domain . protein 0.2 . . mM . . . . 11558 1 2 TRIS 'natural abundance' . . . . . buffer 50 . . mM . . . . 11558 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11558 1 4 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 11558 1 5 H2O 'natural abundance' . . . . . solvent 94.12 . . % . . . . 11558 1 6 D2O 'natural abundance' . . . . . solvent 5.88 . . % . . . . 11558 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11558 _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' 0 . M 11558 1 pH 6.8 . pH 11558 1 pressure 1 . atm 11558 1 temperature 299 . K 11558 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11558 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11558 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11558 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11558 _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' . . 11558 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11558 2 stop_ save_ save_Magro _Software.Sf_category software _Software.Sf_framecode Magro _Software.Entry_ID 11558 _Software.ID 3 _Software.Type . _Software.Name Magro _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kobayashi . . 11558 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11558 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11558 _Software.ID 4 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 11558 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11558 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11558 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 11558 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 11558 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 11558 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11558 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11558 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11558 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11558 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11558 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11558 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11558 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11558 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11558 _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 water protons . . . . ppm 4.844 internal indirect 0.251449530 . . . . . 11558 1 H 1 water protons . . . . ppm 4.844 internal direct 1.0 . . . . . 11558 1 N 15 water protons . . . . ppm 4.844 internal indirect 0.101329118 . . . . . 11558 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11558 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11558 1 2 '3D HNCO' 1 $sample_1 isotropic 11558 1 3 '3D HN(CA)CO' 1 $sample_1 isotropic 11558 1 4 '3D HNCA' 1 $sample_1 isotropic 11558 1 5 '3D HN(CO)CA' 1 $sample_1 isotropic 11558 1 6 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11558 1 7 '3D HNCACB' 1 $sample_1 isotropic 11558 1 8 '3D C(CO)NH' 1 $sample_1 isotropic 11558 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 4 4 MET H H 1 8.296 0.030 . 1 . . . . . 4 MET H . 11558 1 2 . 1 1 4 4 MET C C 13 175.435 0.300 . 1 . . . . . 4 MET C . 11558 1 3 . 1 1 4 4 MET CA C 13 55.022 0.300 . 1 . . . . . 4 MET CA . 11558 1 4 . 1 1 4 4 MET CB C 13 32.967 0.300 . 1 . . . . . 4 MET CB . 11558 1 5 . 1 1 4 4 MET N N 15 122.313 0.300 . 1 . . . . . 4 MET N . 11558 1 6 . 1 1 5 5 GLU H H 1 8.365 0.030 . 1 . . . . . 5 GLU H . 11558 1 7 . 1 1 5 5 GLU C C 13 174.026 0.300 . 1 . . . . . 5 GLU C . 11558 1 8 . 1 1 5 5 GLU CA C 13 54.354 0.300 . 1 . . . . . 5 GLU CA . 11558 1 9 . 1 1 5 5 GLU CB C 13 30.116 0.300 . 1 . . . . . 5 GLU CB . 11558 1 10 . 1 1 5 5 GLU N N 15 124.232 0.300 . 1 . . . . . 5 GLU N . 11558 1 11 . 1 1 6 6 PRO C C 13 176.165 0.300 . 1 . . . . . 6 PRO C . 11558 1 12 . 1 1 6 6 PRO CA C 13 62.486 0.300 . 1 . . . . . 6 PRO CA . 11558 1 13 . 1 1 6 6 PRO CB C 13 32.212 0.300 . 1 . . . . . 6 PRO CB . 11558 1 14 . 1 1 7 7 ALA H H 1 8.581 0.030 . 1 . . . . . 7 ALA H . 11558 1 15 . 1 1 7 7 ALA C C 13 178.084 0.300 . 1 . . . . . 7 ALA C . 11558 1 16 . 1 1 7 7 ALA CA C 13 53.681 0.300 . 1 . . . . . 7 ALA CA . 11558 1 17 . 1 1 7 7 ALA CB C 13 19.381 0.300 . 1 . . . . . 7 ALA CB . 11558 1 18 . 1 1 7 7 ALA N N 15 122.607 0.300 . 1 . . . . . 7 ALA N . 11558 1 19 . 1 1 8 8 ARG H H 1 7.719 0.030 . 1 . . . . . 8 ARG H . 11558 1 20 . 1 1 8 8 ARG C C 13 174.518 0.300 . 1 . . . . . 8 ARG C . 11558 1 21 . 1 1 8 8 ARG CA C 13 54.309 0.300 . 1 . . . . . 8 ARG CA . 11558 1 22 . 1 1 8 8 ARG CB C 13 34.309 0.300 . 1 . . . . . 8 ARG CB . 11558 1 23 . 1 1 8 8 ARG N N 15 115.526 0.300 . 1 . . . . . 8 ARG N . 11558 1 24 . 1 1 9 9 VAL H H 1 7.861 0.030 . 1 . . . . . 9 VAL H . 11558 1 25 . 1 1 9 9 VAL C C 13 172.103 0.300 . 1 . . . . . 9 VAL C . 11558 1 26 . 1 1 9 9 VAL CA C 13 58.712 0.300 . 1 . . . . . 9 VAL CA . 11558 1 27 . 1 1 9 9 VAL CB C 13 35.063 0.300 . 1 . . . . . 9 VAL CB . 11558 1 28 . 1 1 9 9 VAL N N 15 113.848 0.300 . 1 . . . . . 9 VAL N . 11558 1 29 . 1 1 10 10 ARG H H 1 8.213 0.030 . 1 . . . . . 10 ARG H . 11558 1 30 . 1 1 10 10 ARG C C 13 175.850 0.300 . 1 . . . . . 10 ARG C . 11558 1 31 . 1 1 10 10 ARG CA C 13 54.771 0.300 . 1 . . . . . 10 ARG CA . 11558 1 32 . 1 1 10 10 ARG CB C 13 34.560 0.300 . 1 . . . . . 10 ARG CB . 11558 1 33 . 1 1 10 10 ARG N N 15 120.810 0.300 . 1 . . . . . 10 ARG N . 11558 1 34 . 1 1 11 11 CYS H H 1 7.159 0.030 . 1 . . . . . 11 CYS H . 11558 1 35 . 1 1 11 11 CYS C C 13 173.154 0.300 . 1 . . . . . 11 CYS C . 11558 1 36 . 1 1 11 11 CYS CA C 13 55.617 0.300 . 1 . . . . . 11 CYS CA . 11558 1 37 . 1 1 11 11 CYS CB C 13 33.722 0.300 . 1 . . . . . 11 CYS CB . 11558 1 38 . 1 1 11 11 CYS N N 15 117.508 0.300 . 1 . . . . . 11 CYS N . 11558 1 39 . 1 1 12 12 SER H H 1 9.368 0.030 . 1 . . . . . 12 SER H . 11558 1 40 . 1 1 12 12 SER C C 13 173.196 0.300 . 1 . . . . . 12 SER C . 11558 1 41 . 1 1 12 12 SER CA C 13 55.945 0.300 . 1 . . . . . 12 SER CA . 11558 1 42 . 1 1 12 12 SER CB C 13 65.840 0.300 . 1 . . . . . 12 SER CB . 11558 1 43 . 1 1 12 12 SER N N 15 116.398 0.300 . 1 . . . . . 12 SER N . 11558 1 44 . 1 1 13 13 HIS H H 1 9.759 0.030 . 1 . . . . . 13 HIS H . 11558 1 45 . 1 1 13 13 HIS C C 13 171.826 0.300 . 1 . . . . . 13 HIS C . 11558 1 46 . 1 1 13 13 HIS CA C 13 54.267 0.300 . 1 . . . . . 13 HIS CA . 11558 1 47 . 1 1 13 13 HIS CB C 13 37.076 0.300 . 1 . . . . . 13 HIS CB . 11558 1 48 . 1 1 13 13 HIS N N 15 119.542 0.300 . 1 . . . . . 13 HIS N . 11558 1 49 . 1 1 14 14 LEU H H 1 8.907 0.030 . 1 . . . . . 14 LEU H . 11558 1 50 . 1 1 14 14 LEU C C 13 173.526 0.300 . 1 . . . . . 14 LEU C . 11558 1 51 . 1 1 14 14 LEU CA C 13 55.602 0.300 . 1 . . . . . 14 LEU CA . 11558 1 52 . 1 1 14 14 LEU CB C 13 45.504 0.300 . 1 . . . . . 14 LEU CB . 11558 1 53 . 1 1 14 14 LEU N N 15 125.211 0.300 . 1 . . . . . 14 LEU N . 11558 1 54 . 1 1 15 15 LEU H H 1 8.078 0.030 . 1 . . . . . 15 LEU H . 11558 1 55 . 1 1 15 15 LEU C C 13 173.822 0.300 . 1 . . . . . 15 LEU C . 11558 1 56 . 1 1 15 15 LEU CA C 13 52.576 0.300 . 1 . . . . . 15 LEU CA . 11558 1 57 . 1 1 15 15 LEU CB C 13 45.294 0.300 . 1 . . . . . 15 LEU CB . 11558 1 58 . 1 1 15 15 LEU N N 15 126.870 0.300 . 1 . . . . . 15 LEU N . 11558 1 59 . 1 1 16 16 VAL H H 1 9.523 0.030 . 1 . . . . . 16 VAL H . 11558 1 60 . 1 1 16 16 VAL C C 13 176.281 0.300 . 1 . . . . . 16 VAL C . 11558 1 61 . 1 1 16 16 VAL CA C 13 61.479 0.300 . 1 . . . . . 16 VAL CA . 11558 1 62 . 1 1 16 16 VAL CB C 13 33.135 0.300 . 1 . . . . . 16 VAL CB . 11558 1 63 . 1 1 16 16 VAL N N 15 128.420 0.300 . 1 . . . . . 16 VAL N . 11558 1 64 . 1 1 17 17 LYS H H 1 9.102 0.030 . 1 . . . . . 17 LYS H . 11558 1 65 . 1 1 17 17 LYS C C 13 174.240 0.300 . 1 . . . . . 17 LYS C . 11558 1 66 . 1 1 17 17 LYS CA C 13 56.768 0.300 . 1 . . . . . 17 LYS CA . 11558 1 67 . 1 1 17 17 LYS CB C 13 36.321 0.300 . 1 . . . . . 17 LYS CB . 11558 1 68 . 1 1 17 17 LYS N N 15 125.320 0.300 . 1 . . . . . 17 LYS N . 11558 1 69 . 1 1 18 18 HIS H H 1 8.254 0.030 . 1 . . . . . 18 HIS H . 11558 1 70 . 1 1 18 18 HIS C C 13 176.541 0.300 . 1 . . . . . 18 HIS C . 11558 1 71 . 1 1 18 18 HIS CA C 13 54.567 0.300 . 1 . . . . . 18 HIS CA . 11558 1 72 . 1 1 18 18 HIS CB C 13 33.805 0.300 . 1 . . . . . 18 HIS CB . 11558 1 73 . 1 1 18 18 HIS N N 15 113.941 0.300 . 1 . . . . . 18 HIS N . 11558 1 74 . 1 1 19 19 SER H H 1 9.480 0.030 . 1 . . . . . 19 SER H . 11558 1 75 . 1 1 19 19 SER C C 13 175.533 0.300 . 1 . . . . . 19 SER C . 11558 1 76 . 1 1 19 19 SER CA C 13 60.641 0.300 . 1 . . . . . 19 SER CA . 11558 1 77 . 1 1 19 19 SER CB C 13 62.970 0.300 . 1 . . . . . 19 SER CB . 11558 1 78 . 1 1 19 19 SER N N 15 113.804 0.300 . 1 . . . . . 19 SER N . 11558 1 79 . 1 1 20 20 GLN H H 1 9.147 0.030 . 1 . . . . . 20 GLN H . 11558 1 80 . 1 1 20 20 GLN C C 13 176.416 0.300 . 1 . . . . . 20 GLN C . 11558 1 81 . 1 1 20 20 GLN CA C 13 55.045 0.300 . 1 . . . . . 20 GLN CA . 11558 1 82 . 1 1 20 20 GLN CB C 13 29.445 0.300 . 1 . . . . . 20 GLN CB . 11558 1 83 . 1 1 20 20 GLN N N 15 120.282 0.300 . 1 . . . . . 20 GLN N . 11558 1 84 . 1 1 21 21 SER H H 1 7.846 0.030 . 1 . . . . . 21 SER H . 11558 1 85 . 1 1 21 21 SER C C 13 173.020 0.300 . 1 . . . . . 21 SER C . 11558 1 86 . 1 1 21 21 SER CA C 13 61.109 0.300 . 1 . . . . . 21 SER CA . 11558 1 87 . 1 1 21 21 SER CB C 13 63.576 0.300 . 1 . . . . . 21 SER CB . 11558 1 88 . 1 1 21 21 SER N N 15 121.185 0.300 . 1 . . . . . 21 SER N . 11558 1 89 . 1 1 22 22 ARG H H 1 8.099 0.030 . 1 . . . . . 22 ARG H . 11558 1 90 . 1 1 22 22 ARG C C 13 176.884 0.300 . 1 . . . . . 22 ARG C . 11558 1 91 . 1 1 22 22 ARG CA C 13 59.027 0.300 . 1 . . . . . 22 ARG CA . 11558 1 92 . 1 1 22 22 ARG CB C 13 29.529 0.300 . 1 . . . . . 22 ARG CB . 11558 1 93 . 1 1 22 22 ARG N N 15 123.023 0.300 . 1 . . . . . 22 ARG N . 11558 1 94 . 1 1 23 23 ARG H H 1 8.368 0.030 . 1 . . . . . 23 ARG H . 11558 1 95 . 1 1 23 23 ARG C C 13 174.317 0.300 . 1 . . . . . 23 ARG C . 11558 1 96 . 1 1 23 23 ARG CA C 13 52.677 0.300 . 1 . . . . . 23 ARG CA . 11558 1 97 . 1 1 23 23 ARG CB C 13 31.122 0.300 . 1 . . . . . 23 ARG CB . 11558 1 98 . 1 1 23 23 ARG N N 15 116.797 0.300 . 1 . . . . . 23 ARG N . 11558 1 99 . 1 1 24 24 PRO C C 13 173.817 0.300 . 1 . . . . . 24 PRO C . 11558 1 100 . 1 1 24 24 PRO CA C 13 63.408 0.300 . 1 . . . . . 24 PRO CA . 11558 1 101 . 1 1 24 24 PRO CB C 13 27.516 0.300 . 1 . . . . . 24 PRO CB . 11558 1 102 . 1 1 25 25 SER H H 1 9.000 0.030 . 1 . . . . . 25 SER H . 11558 1 103 . 1 1 25 25 SER C C 13 172.529 0.300 . 1 . . . . . 25 SER C . 11558 1 104 . 1 1 25 25 SER CA C 13 57.810 0.300 . 1 . . . . . 25 SER CA . 11558 1 105 . 1 1 25 25 SER CB C 13 65.588 0.300 . 1 . . . . . 25 SER CB . 11558 1 106 . 1 1 25 25 SER N N 15 120.601 0.300 . 1 . . . . . 25 SER N . 11558 1 107 . 1 1 26 26 SER H H 1 8.987 0.030 . 1 . . . . . 26 SER H . 11558 1 108 . 1 1 26 26 SER C C 13 174.362 0.300 . 1 . . . . . 26 SER C . 11558 1 109 . 1 1 26 26 SER CA C 13 57.035 0.300 . 1 . . . . . 26 SER CA . 11558 1 110 . 1 1 26 26 SER CB C 13 68.524 0.300 . 1 . . . . . 26 SER CB . 11558 1 111 . 1 1 26 26 SER N N 15 119.124 0.300 . 1 . . . . . 26 SER N . 11558 1 112 . 1 1 27 27 TRP H H 1 8.508 0.030 . 1 . . . . . 27 TRP H . 11558 1 113 . 1 1 27 27 TRP C C 13 176.258 0.300 . 1 . . . . . 27 TRP C . 11558 1 114 . 1 1 27 27 TRP CA C 13 58.035 0.300 . 1 . . . . . 27 TRP CA . 11558 1 115 . 1 1 27 27 TRP CB C 13 27.348 0.300 . 1 . . . . . 27 TRP CB . 11558 1 116 . 1 1 27 27 TRP N N 15 118.948 0.300 . 1 . . . . . 27 TRP N . 11558 1 117 . 1 1 28 28 ARG H H 1 7.023 0.030 . 1 . . . . . 28 ARG H . 11558 1 118 . 1 1 28 28 ARG C C 13 176.417 0.300 . 1 . . . . . 28 ARG C . 11558 1 119 . 1 1 28 28 ARG CA C 13 57.030 0.300 . 1 . . . . . 28 ARG CA . 11558 1 120 . 1 1 28 28 ARG CB C 13 29.948 0.300 . 1 . . . . . 28 ARG CB . 11558 1 121 . 1 1 28 28 ARG N N 15 117.840 0.300 . 1 . . . . . 28 ARG N . 11558 1 122 . 1 1 29 29 GLN H H 1 6.907 0.030 . 1 . . . . . 29 GLN H . 11558 1 123 . 1 1 29 29 GLN N N 15 118.288 0.300 . 1 . . . . . 29 GLN N . 11558 1 124 . 1 1 30 30 GLU C C 13 176.529 0.300 . 1 . . . . . 30 GLU C . 11558 1 125 . 1 1 31 31 LYS H H 1 8.020 0.030 . 1 . . . . . 31 LYS H . 11558 1 126 . 1 1 31 31 LYS C C 13 174.529 0.300 . 1 . . . . . 31 LYS C . 11558 1 127 . 1 1 31 31 LYS CA C 13 55.106 0.300 . 1 . . . . . 31 LYS CA . 11558 1 128 . 1 1 31 31 LYS CB C 13 34.057 0.300 . 1 . . . . . 31 LYS CB . 11558 1 129 . 1 1 31 31 LYS N N 15 117.905 0.300 . 1 . . . . . 31 LYS N . 11558 1 130 . 1 1 32 32 ILE H H 1 7.844 0.030 . 1 . . . . . 32 ILE H . 11558 1 131 . 1 1 32 32 ILE C C 13 175.612 0.300 . 1 . . . . . 32 ILE C . 11558 1 132 . 1 1 32 32 ILE CA C 13 60.651 0.300 . 1 . . . . . 32 ILE CA . 11558 1 133 . 1 1 32 32 ILE CB C 13 37.411 0.300 . 1 . . . . . 32 ILE CB . 11558 1 134 . 1 1 32 32 ILE N N 15 125.998 0.300 . 1 . . . . . 32 ILE N . 11558 1 135 . 1 1 33 33 THR H H 1 8.191 0.030 . 1 . . . . . 33 THR H . 11558 1 136 . 1 1 33 33 THR C C 13 175.260 0.300 . 1 . . . . . 33 THR C . 11558 1 137 . 1 1 33 33 THR CA C 13 60.547 0.300 . 1 . . . . . 33 THR CA . 11558 1 138 . 1 1 33 33 THR CB C 13 69.614 0.300 . 1 . . . . . 33 THR CB . 11558 1 139 . 1 1 33 33 THR N N 15 116.550 0.300 . 1 . . . . . 33 THR N . 11558 1 140 . 1 1 34 34 ARG H H 1 7.554 0.030 . 1 . . . . . 34 ARG H . 11558 1 141 . 1 1 34 34 ARG C C 13 174.569 0.300 . 1 . . . . . 34 ARG C . 11558 1 142 . 1 1 34 34 ARG CA C 13 55.639 0.300 . 1 . . . . . 34 ARG CA . 11558 1 143 . 1 1 34 34 ARG CB C 13 31.206 0.300 . 1 . . . . . 34 ARG CB . 11558 1 144 . 1 1 34 34 ARG N N 15 123.774 0.300 . 1 . . . . . 34 ARG N . 11558 1 145 . 1 1 35 35 THR H H 1 9.001 0.030 . 1 . . . . . 35 THR H . 11558 1 146 . 1 1 35 35 THR C C 13 176.487 0.300 . 1 . . . . . 35 THR C . 11558 1 147 . 1 1 35 35 THR CA C 13 60.808 0.300 . 1 . . . . . 35 THR CA . 11558 1 148 . 1 1 35 35 THR CB C 13 71.459 0.300 . 1 . . . . . 35 THR CB . 11558 1 149 . 1 1 35 35 THR N N 15 113.587 0.300 . 1 . . . . . 35 THR N . 11558 1 150 . 1 1 36 36 LYS H H 1 8.784 0.030 . 1 . . . . . 36 LYS H . 11558 1 151 . 1 1 36 36 LYS C C 13 177.755 0.300 . 1 . . . . . 36 LYS C . 11558 1 152 . 1 1 36 36 LYS CA C 13 60.305 0.300 . 1 . . . . . 36 LYS CA . 11558 1 153 . 1 1 36 36 LYS CB C 13 31.960 0.300 . 1 . . . . . 36 LYS CB . 11558 1 154 . 1 1 36 36 LYS N N 15 122.225 0.300 . 1 . . . . . 36 LYS N . 11558 1 155 . 1 1 37 37 GLU H H 1 8.555 0.030 . 1 . . . . . 37 GLU H . 11558 1 156 . 1 1 37 37 GLU C C 13 179.840 0.300 . 1 . . . . . 37 GLU C . 11558 1 157 . 1 1 37 37 GLU CA C 13 60.725 0.300 . 1 . . . . . 37 GLU CA . 11558 1 158 . 1 1 37 37 GLU CB C 13 28.690 0.300 . 1 . . . . . 37 GLU CB . 11558 1 159 . 1 1 37 37 GLU N N 15 118.415 0.300 . 1 . . . . . 37 GLU N . 11558 1 160 . 1 1 38 38 GLU H H 1 7.930 0.030 . 1 . . . . . 38 GLU H . 11558 1 161 . 1 1 38 38 GLU C C 13 179.886 0.300 . 1 . . . . . 38 GLU C . 11558 1 162 . 1 1 38 38 GLU CA C 13 58.823 0.300 . 1 . . . . . 38 GLU CA . 11558 1 163 . 1 1 38 38 GLU CB C 13 30.200 0.300 . 1 . . . . . 38 GLU CB . 11558 1 164 . 1 1 38 38 GLU N N 15 121.687 0.300 . 1 . . . . . 38 GLU N . 11558 1 165 . 1 1 39 39 ALA H H 1 8.635 0.030 . 1 . . . . . 39 ALA H . 11558 1 166 . 1 1 39 39 ALA C C 13 177.889 0.300 . 1 . . . . . 39 ALA C . 11558 1 167 . 1 1 39 39 ALA CA C 13 54.888 0.300 . 1 . . . . . 39 ALA CA . 11558 1 168 . 1 1 39 39 ALA CB C 13 19.004 0.300 . 1 . . . . . 39 ALA CB . 11558 1 169 . 1 1 39 39 ALA N N 15 121.979 0.300 . 1 . . . . . 39 ALA N . 11558 1 170 . 1 1 40 40 LEU H H 1 8.180 0.030 . 1 . . . . . 40 LEU H . 11558 1 171 . 1 1 40 40 LEU C C 13 177.770 0.300 . 1 . . . . . 40 LEU C . 11558 1 172 . 1 1 40 40 LEU CA C 13 57.338 0.300 . 1 . . . . . 40 LEU CA . 11558 1 173 . 1 1 40 40 LEU CB C 13 41.437 0.300 . 1 . . . . . 40 LEU CB . 11558 1 174 . 1 1 40 40 LEU N N 15 120.160 0.300 . 1 . . . . . 40 LEU N . 11558 1 175 . 1 1 41 41 GLU H H 1 7.684 0.030 . 1 . . . . . 41 GLU H . 11558 1 176 . 1 1 41 41 GLU C C 13 180.317 0.300 . 1 . . . . . 41 GLU C . 11558 1 177 . 1 1 41 41 GLU CA C 13 59.383 0.300 . 1 . . . . . 41 GLU CA . 11558 1 178 . 1 1 41 41 GLU CB C 13 29.445 0.300 . 1 . . . . . 41 GLU CB . 11558 1 179 . 1 1 41 41 GLU N N 15 119.316 0.300 . 1 . . . . . 41 GLU N . 11558 1 180 . 1 1 42 42 LEU H H 1 7.739 0.030 . 1 . . . . . 42 LEU H . 11558 1 181 . 1 1 42 42 LEU C C 13 178.634 0.300 . 1 . . . . . 42 LEU C . 11558 1 182 . 1 1 42 42 LEU CA C 13 57.460 0.300 . 1 . . . . . 42 LEU CA . 11558 1 183 . 1 1 42 42 LEU CB C 13 41.772 0.300 . 1 . . . . . 42 LEU CB . 11558 1 184 . 1 1 42 42 LEU N N 15 121.150 0.300 . 1 . . . . . 42 LEU N . 11558 1 185 . 1 1 43 43 ILE H H 1 8.057 0.030 . 1 . . . . . 43 ILE H . 11558 1 186 . 1 1 43 43 ILE C C 13 177.448 0.300 . 1 . . . . . 43 ILE C . 11558 1 187 . 1 1 43 43 ILE CA C 13 62.368 0.300 . 1 . . . . . 43 ILE CA . 11558 1 188 . 1 1 43 43 ILE CB C 13 35.315 0.300 . 1 . . . . . 43 ILE CB . 11558 1 189 . 1 1 43 43 ILE N N 15 120.208 0.300 . 1 . . . . . 43 ILE N . 11558 1 190 . 1 1 44 44 ASN H H 1 8.720 0.030 . 1 . . . . . 44 ASN H . 11558 1 191 . 1 1 44 44 ASN C C 13 179.137 0.300 . 1 . . . . . 44 ASN C . 11558 1 192 . 1 1 44 44 ASN CA C 13 55.817 0.300 . 1 . . . . . 44 ASN CA . 11558 1 193 . 1 1 44 44 ASN CB C 13 37.621 0.300 . 1 . . . . . 44 ASN CB . 11558 1 194 . 1 1 44 44 ASN N N 15 118.966 0.300 . 1 . . . . . 44 ASN N . 11558 1 195 . 1 1 45 45 GLY H H 1 7.951 0.030 . 1 . . . . . 45 GLY H . 11558 1 196 . 1 1 45 45 GLY C C 13 176.755 0.300 . 1 . . . . . 45 GLY C . 11558 1 197 . 1 1 45 45 GLY CA C 13 46.888 0.300 . 1 . . . . . 45 GLY CA . 11558 1 198 . 1 1 45 45 GLY N N 15 110.189 0.300 . 1 . . . . . 45 GLY N . 11558 1 199 . 1 1 46 46 TYR H H 1 8.090 0.030 . 1 . . . . . 46 TYR H . 11558 1 200 . 1 1 46 46 TYR C C 13 178.151 0.300 . 1 . . . . . 46 TYR C . 11558 1 201 . 1 1 46 46 TYR CA C 13 58.628 0.300 . 1 . . . . . 46 TYR CA . 11558 1 202 . 1 1 46 46 TYR CB C 13 35.986 0.300 . 1 . . . . . 46 TYR CB . 11558 1 203 . 1 1 46 46 TYR N N 15 123.021 0.300 . 1 . . . . . 46 TYR N . 11558 1 204 . 1 1 47 47 ILE H H 1 8.637 0.030 . 1 . . . . . 47 ILE H . 11558 1 205 . 1 1 47 47 ILE C C 13 177.918 0.300 . 1 . . . . . 47 ILE C . 11558 1 206 . 1 1 47 47 ILE CA C 13 67.014 0.300 . 1 . . . . . 47 ILE CA . 11558 1 207 . 1 1 47 47 ILE CB C 13 38.334 0.300 . 1 . . . . . 47 ILE CB . 11558 1 208 . 1 1 47 47 ILE N N 15 118.884 0.300 . 1 . . . . . 47 ILE N . 11558 1 209 . 1 1 48 48 GLN H H 1 7.778 0.030 . 1 . . . . . 48 GLN H . 11558 1 210 . 1 1 48 48 GLN C C 13 179.260 0.300 . 1 . . . . . 48 GLN C . 11558 1 211 . 1 1 48 48 GLN CA C 13 58.964 0.300 . 1 . . . . . 48 GLN CA . 11558 1 212 . 1 1 48 48 GLN CB C 13 28.187 0.300 . 1 . . . . . 48 GLN CB . 11558 1 213 . 1 1 48 48 GLN N N 15 117.508 0.300 . 1 . . . . . 48 GLN N . 11558 1 214 . 1 1 49 49 LYS H H 1 8.056 0.030 . 1 . . . . . 49 LYS H . 11558 1 215 . 1 1 49 49 LYS C C 13 178.365 0.300 . 1 . . . . . 49 LYS C . 11558 1 216 . 1 1 49 49 LYS CA C 13 59.551 0.300 . 1 . . . . . 49 LYS CA . 11558 1 217 . 1 1 49 49 LYS CB C 13 33.470 0.300 . 1 . . . . . 49 LYS CB . 11558 1 218 . 1 1 49 49 LYS N N 15 120.243 0.300 . 1 . . . . . 49 LYS N . 11558 1 219 . 1 1 50 50 ILE H H 1 8.155 0.030 . 1 . . . . . 50 ILE H . 11558 1 220 . 1 1 50 50 ILE C C 13 181.287 0.300 . 1 . . . . . 50 ILE C . 11558 1 221 . 1 1 50 50 ILE CA C 13 63.692 0.300 . 1 . . . . . 50 ILE CA . 11558 1 222 . 1 1 50 50 ILE CB C 13 39.005 0.300 . 1 . . . . . 50 ILE CB . 11558 1 223 . 1 1 50 50 ILE N N 15 119.975 0.300 . 1 . . . . . 50 ILE N . 11558 1 224 . 1 1 51 51 LYS H H 1 9.022 0.030 . 1 . . . . . 51 LYS H . 11558 1 225 . 1 1 51 51 LYS C C 13 178.990 0.300 . 1 . . . . . 51 LYS C . 11558 1 226 . 1 1 51 51 LYS CA C 13 59.586 0.300 . 1 . . . . . 51 LYS CA . 11558 1 227 . 1 1 51 51 LYS CB C 13 32.464 0.300 . 1 . . . . . 51 LYS CB . 11558 1 228 . 1 1 51 51 LYS N N 15 120.975 0.300 . 1 . . . . . 51 LYS N . 11558 1 229 . 1 1 52 52 SER H H 1 8.145 0.030 . 1 . . . . . 52 SER H . 11558 1 230 . 1 1 52 52 SER C C 13 175.637 0.300 . 1 . . . . . 52 SER C . 11558 1 231 . 1 1 52 52 SER CA C 13 59.221 0.300 . 1 . . . . . 52 SER CA . 11558 1 232 . 1 1 52 52 SER CB C 13 63.911 0.300 . 1 . . . . . 52 SER CB . 11558 1 233 . 1 1 52 52 SER N N 15 111.610 0.300 . 1 . . . . . 52 SER N . 11558 1 234 . 1 1 53 53 GLY H H 1 7.823 0.030 . 1 . . . . . 53 GLY H . 11558 1 235 . 1 1 53 53 GLY C C 13 174.456 0.300 . 1 . . . . . 53 GLY C . 11558 1 236 . 1 1 53 53 GLY CA C 13 45.378 0.300 . 1 . . . . . 53 GLY CA . 11558 1 237 . 1 1 53 53 GLY N N 15 110.356 0.300 . 1 . . . . . 53 GLY N . 11558 1 238 . 1 1 54 54 GLU H H 1 8.258 0.030 . 1 . . . . . 54 GLU H . 11558 1 239 . 1 1 54 54 GLU C C 13 176.734 0.300 . 1 . . . . . 54 GLU C . 11558 1 240 . 1 1 54 54 GLU CA C 13 58.751 0.300 . 1 . . . . . 54 GLU CA . 11558 1 241 . 1 1 54 54 GLU CB C 13 31.038 0.300 . 1 . . . . . 54 GLU CB . 11558 1 242 . 1 1 54 54 GLU N N 15 121.686 0.300 . 1 . . . . . 54 GLU N . 11558 1 243 . 1 1 55 55 GLU H H 1 7.378 0.030 . 1 . . . . . 55 GLU H . 11558 1 244 . 1 1 55 55 GLU C C 13 174.230 0.300 . 1 . . . . . 55 GLU C . 11558 1 245 . 1 1 55 55 GLU CA C 13 54.183 0.300 . 1 . . . . . 55 GLU CA . 11558 1 246 . 1 1 55 55 GLU CB C 13 34.393 0.300 . 1 . . . . . 55 GLU CB . 11558 1 247 . 1 1 55 55 GLU N N 15 114.372 0.300 . 1 . . . . . 55 GLU N . 11558 1 248 . 1 1 56 56 ASP H H 1 8.344 0.030 . 1 . . . . . 56 ASP H . 11558 1 249 . 1 1 56 56 ASP C C 13 175.578 0.300 . 1 . . . . . 56 ASP C . 11558 1 250 . 1 1 56 56 ASP CA C 13 52.353 0.300 . 1 . . . . . 56 ASP CA . 11558 1 251 . 1 1 56 56 ASP CB C 13 43.156 0.300 . 1 . . . . . 56 ASP CB . 11558 1 252 . 1 1 56 56 ASP N N 15 118.588 0.300 . 1 . . . . . 56 ASP N . 11558 1 253 . 1 1 57 57 PHE H H 1 9.079 0.030 . 1 . . . . . 57 PHE H . 11558 1 254 . 1 1 57 57 PHE C C 13 176.666 0.300 . 1 . . . . . 57 PHE C . 11558 1 255 . 1 1 57 57 PHE CA C 13 62.486 0.300 . 1 . . . . . 57 PHE CA . 11558 1 256 . 1 1 57 57 PHE CB C 13 40.347 0.300 . 1 . . . . . 57 PHE CB . 11558 1 257 . 1 1 57 57 PHE N N 15 122.230 0.300 . 1 . . . . . 57 PHE N . 11558 1 258 . 1 1 58 58 GLU H H 1 8.968 0.030 . 1 . . . . . 58 GLU H . 11558 1 259 . 1 1 58 58 GLU C C 13 179.194 0.300 . 1 . . . . . 58 GLU C . 11558 1 260 . 1 1 58 58 GLU CA C 13 60.389 0.300 . 1 . . . . . 58 GLU CA . 11558 1 261 . 1 1 58 58 GLU CB C 13 29.780 0.300 . 1 . . . . . 58 GLU CB . 11558 1 262 . 1 1 58 58 GLU N N 15 116.640 0.300 . 1 . . . . . 58 GLU N . 11558 1 263 . 1 1 59 59 SER H H 1 8.084 0.030 . 1 . . . . . 59 SER H . 11558 1 264 . 1 1 59 59 SER C C 13 178.084 0.300 . 1 . . . . . 59 SER C . 11558 1 265 . 1 1 59 59 SER CA C 13 61.340 0.300 . 1 . . . . . 59 SER CA . 11558 1 266 . 1 1 59 59 SER CB C 13 62.653 0.300 . 1 . . . . . 59 SER CB . 11558 1 267 . 1 1 59 59 SER N N 15 115.968 0.300 . 1 . . . . . 59 SER N . 11558 1 268 . 1 1 60 60 LEU H H 1 7.699 0.030 . 1 . . . . . 60 LEU H . 11558 1 269 . 1 1 60 60 LEU C C 13 178.835 0.300 . 1 . . . . . 60 LEU C . 11558 1 270 . 1 1 60 60 LEU CA C 13 57.312 0.300 . 1 . . . . . 60 LEU CA . 11558 1 271 . 1 1 60 60 LEU CB C 13 41.688 0.300 . 1 . . . . . 60 LEU CB . 11558 1 272 . 1 1 60 60 LEU N N 15 120.766 0.300 . 1 . . . . . 60 LEU N . 11558 1 273 . 1 1 61 61 ALA H H 1 8.802 0.030 . 1 . . . . . 61 ALA H . 11558 1 274 . 1 1 61 61 ALA C C 13 178.988 0.300 . 1 . . . . . 61 ALA C . 11558 1 275 . 1 1 61 61 ALA CA C 13 55.441 0.300 . 1 . . . . . 61 ALA CA . 11558 1 276 . 1 1 61 61 ALA CB C 13 17.285 0.300 . 1 . . . . . 61 ALA CB . 11558 1 277 . 1 1 61 61 ALA N N 15 122.554 0.300 . 1 . . . . . 61 ALA N . 11558 1 278 . 1 1 62 62 SER H H 1 7.707 0.030 . 1 . . . . . 62 SER H . 11558 1 279 . 1 1 62 62 SER C C 13 174.913 0.300 . 1 . . . . . 62 SER C . 11558 1 280 . 1 1 62 62 SER CA C 13 60.641 0.300 . 1 . . . . . 62 SER CA . 11558 1 281 . 1 1 62 62 SER CB C 13 63.408 0.300 . 1 . . . . . 62 SER CB . 11558 1 282 . 1 1 62 62 SER N N 15 108.802 0.300 . 1 . . . . . 62 SER N . 11558 1 283 . 1 1 63 63 GLN H H 1 6.882 0.030 . 1 . . . . . 63 GLN H . 11558 1 284 . 1 1 63 63 GLN C C 13 177.724 0.300 . 1 . . . . . 63 GLN C . 11558 1 285 . 1 1 63 63 GLN CA C 13 57.454 0.300 . 1 . . . . . 63 GLN CA . 11558 1 286 . 1 1 63 63 GLN CB C 13 31.374 0.300 . 1 . . . . . 63 GLN CB . 11558 1 287 . 1 1 63 63 GLN N N 15 115.196 0.300 . 1 . . . . . 63 GLN N . 11558 1 288 . 1 1 64 64 PHE H H 1 8.176 0.030 . 1 . . . . . 64 PHE H . 11558 1 289 . 1 1 64 64 PHE C C 13 175.204 0.300 . 1 . . . . . 64 PHE C . 11558 1 290 . 1 1 64 64 PHE CA C 13 57.303 0.300 . 1 . . . . . 64 PHE CA . 11558 1 291 . 1 1 64 64 PHE CB C 13 41.269 0.300 . 1 . . . . . 64 PHE CB . 11558 1 292 . 1 1 64 64 PHE N N 15 112.524 0.300 . 1 . . . . . 64 PHE N . 11558 1 293 . 1 1 65 65 SER H H 1 7.863 0.030 . 1 . . . . . 65 SER H . 11558 1 294 . 1 1 65 65 SER C C 13 176.122 0.300 . 1 . . . . . 65 SER C . 11558 1 295 . 1 1 65 65 SER CA C 13 57.035 0.300 . 1 . . . . . 65 SER CA . 11558 1 296 . 1 1 65 65 SER CB C 13 65.588 0.300 . 1 . . . . . 65 SER CB . 11558 1 297 . 1 1 65 65 SER N N 15 111.272 0.300 . 1 . . . . . 65 SER N . 11558 1 298 . 1 1 66 66 ASP H H 1 9.950 0.030 . 1 . . . . . 66 ASP H . 11558 1 299 . 1 1 66 66 ASP C C 13 175.600 0.300 . 1 . . . . . 66 ASP C . 11558 1 300 . 1 1 66 66 ASP CA C 13 55.858 0.300 . 1 . . . . . 66 ASP CA . 11558 1 301 . 1 1 66 66 ASP CB C 13 43.617 0.300 . 1 . . . . . 66 ASP CB . 11558 1 302 . 1 1 66 66 ASP N N 15 125.465 0.300 . 1 . . . . . 66 ASP N . 11558 1 303 . 1 1 67 67 ASP H H 1 8.232 0.030 . 1 . . . . . 67 ASP H . 11558 1 304 . 1 1 67 67 ASP C C 13 176.912 0.300 . 1 . . . . . 67 ASP C . 11558 1 305 . 1 1 67 67 ASP CA C 13 54.354 0.300 . 1 . . . . . 67 ASP CA . 11558 1 306 . 1 1 67 67 ASP CB C 13 45.127 0.300 . 1 . . . . . 67 ASP CB . 11558 1 307 . 1 1 67 67 ASP N N 15 118.464 0.300 . 1 . . . . . 67 ASP N . 11558 1 308 . 1 1 69 69 SER C C 13 176.652 0.300 . 1 . . . . . 69 SER C . 11558 1 309 . 1 1 69 69 SER CA C 13 60.305 0.300 . 1 . . . . . 69 SER CA . 11558 1 310 . 1 1 69 69 SER CB C 13 63.492 0.300 . 1 . . . . . 69 SER CB . 11558 1 311 . 1 1 70 70 ALA H H 1 8.255 0.030 . 1 . . . . . 70 ALA H . 11558 1 312 . 1 1 70 70 ALA C C 13 179.862 0.300 . 1 . . . . . 70 ALA C . 11558 1 313 . 1 1 70 70 ALA CA C 13 56.553 0.300 . 1 . . . . . 70 ALA CA . 11558 1 314 . 1 1 70 70 ALA CB C 13 20.220 0.300 . 1 . . . . . 70 ALA CB . 11558 1 315 . 1 1 70 70 ALA N N 15 131.471 0.300 . 1 . . . . . 70 ALA N . 11558 1 316 . 1 1 71 71 LYS H H 1 7.101 0.030 . 1 . . . . . 71 LYS H . 11558 1 317 . 1 1 71 71 LYS C C 13 176.565 0.300 . 1 . . . . . 71 LYS C . 11558 1 318 . 1 1 71 71 LYS CA C 13 57.370 0.300 . 1 . . . . . 71 LYS CA . 11558 1 319 . 1 1 71 71 LYS CB C 13 31.709 0.300 . 1 . . . . . 71 LYS CB . 11558 1 320 . 1 1 71 71 LYS N N 15 113.844 0.300 . 1 . . . . . 71 LYS N . 11558 1 321 . 1 1 72 72 ALA H H 1 7.598 0.030 . 1 . . . . . 72 ALA H . 11558 1 322 . 1 1 72 72 ALA C C 13 177.346 0.300 . 1 . . . . . 72 ALA C . 11558 1 323 . 1 1 72 72 ALA CA C 13 50.710 0.300 . 1 . . . . . 72 ALA CA . 11558 1 324 . 1 1 72 72 ALA CB C 13 18.794 0.300 . 1 . . . . . 72 ALA CB . 11558 1 325 . 1 1 72 72 ALA N N 15 123.907 0.300 . 1 . . . . . 72 ALA N . 11558 1 326 . 1 1 73 73 ARG H H 1 8.106 0.030 . 1 . . . . . 73 ARG H . 11558 1 327 . 1 1 73 73 ARG C C 13 174.943 0.300 . 1 . . . . . 73 ARG C . 11558 1 328 . 1 1 73 73 ARG CA C 13 57.530 0.300 . 1 . . . . . 73 ARG CA . 11558 1 329 . 1 1 73 73 ARG CB C 13 26.845 0.300 . 1 . . . . . 73 ARG CB . 11558 1 330 . 1 1 73 73 ARG N N 15 115.478 0.300 . 1 . . . . . 73 ARG N . 11558 1 331 . 1 1 74 74 GLY H H 1 8.299 0.030 . 1 . . . . . 74 GLY H . 11558 1 332 . 1 1 74 74 GLY C C 13 174.116 0.300 . 1 . . . . . 74 GLY C . 11558 1 333 . 1 1 74 74 GLY CA C 13 45.043 0.300 . 1 . . . . . 74 GLY CA . 11558 1 334 . 1 1 74 74 GLY N N 15 103.082 0.300 . 1 . . . . . 74 GLY N . 11558 1 335 . 1 1 75 75 ASP H H 1 7.225 0.030 . 1 . . . . . 75 ASP H . 11558 1 336 . 1 1 75 75 ASP C C 13 175.488 0.300 . 1 . . . . . 75 ASP C . 11558 1 337 . 1 1 75 75 ASP CA C 13 55.853 0.300 . 1 . . . . . 75 ASP CA . 11558 1 338 . 1 1 75 75 ASP CB C 13 42.191 0.300 . 1 . . . . . 75 ASP CB . 11558 1 339 . 1 1 75 75 ASP N N 15 119.278 0.300 . 1 . . . . . 75 ASP N . 11558 1 340 . 1 1 76 76 LEU H H 1 8.786 0.030 . 1 . . . . . 76 LEU H . 11558 1 341 . 1 1 76 76 LEU C C 13 178.902 0.300 . 1 . . . . . 76 LEU C . 11558 1 342 . 1 1 76 76 LEU CA C 13 54.305 0.300 . 1 . . . . . 76 LEU CA . 11558 1 343 . 1 1 76 76 LEU CB C 13 44.288 0.300 . 1 . . . . . 76 LEU CB . 11558 1 344 . 1 1 76 76 LEU N N 15 125.337 0.300 . 1 . . . . . 76 LEU N . 11558 1 345 . 1 1 77 77 GLY H H 1 8.325 0.030 . 1 . . . . . 77 GLY H . 11558 1 346 . 1 1 77 77 GLY C C 13 171.067 0.300 . 1 . . . . . 77 GLY C . 11558 1 347 . 1 1 77 77 GLY CA C 13 44.749 0.300 . 1 . . . . . 77 GLY CA . 11558 1 348 . 1 1 77 77 GLY N N 15 108.964 0.300 . 1 . . . . . 77 GLY N . 11558 1 349 . 1 1 78 78 ALA H H 1 8.117 0.030 . 1 . . . . . 78 ALA H . 11558 1 350 . 1 1 78 78 ALA C C 13 179.024 0.300 . 1 . . . . . 78 ALA C . 11558 1 351 . 1 1 78 78 ALA CA C 13 50.494 0.300 . 1 . . . . . 78 ALA CA . 11558 1 352 . 1 1 78 78 ALA CB C 13 20.472 0.300 . 1 . . . . . 78 ALA CB . 11558 1 353 . 1 1 78 78 ALA N N 15 119.297 0.300 . 1 . . . . . 78 ALA N . 11558 1 354 . 1 1 79 79 PHE H H 1 8.960 0.030 . 1 . . . . . 79 PHE H . 11558 1 355 . 1 1 79 79 PHE C C 13 172.801 0.300 . 1 . . . . . 79 PHE C . 11558 1 356 . 1 1 79 79 PHE CA C 13 55.945 0.300 . 1 . . . . . 79 PHE CA . 11558 1 357 . 1 1 79 79 PHE CB C 13 41.017 0.300 . 1 . . . . . 79 PHE CB . 11558 1 358 . 1 1 79 79 PHE N N 15 117.995 0.300 . 1 . . . . . 79 PHE N . 11558 1 359 . 1 1 80 80 SER H H 1 8.463 0.030 . 1 . . . . . 80 SER H . 11558 1 360 . 1 1 80 80 SER C C 13 175.136 0.300 . 1 . . . . . 80 SER C . 11558 1 361 . 1 1 80 80 SER CA C 13 56.615 0.300 . 1 . . . . . 80 SER CA . 11558 1 362 . 1 1 80 80 SER CB C 13 66.175 0.300 . 1 . . . . . 80 SER CB . 11558 1 363 . 1 1 80 80 SER N N 15 113.892 0.300 . 1 . . . . . 80 SER N . 11558 1 364 . 1 1 81 81 ARG H H 1 8.884 0.030 . 1 . . . . . 81 ARG H . 11558 1 365 . 1 1 81 81 ARG C C 13 177.845 0.300 . 1 . . . . . 81 ARG C . 11558 1 366 . 1 1 81 81 ARG CA C 13 58.544 0.300 . 1 . . . . . 81 ARG CA . 11558 1 367 . 1 1 81 81 ARG CB C 13 30.116 0.300 . 1 . . . . . 81 ARG CB . 11558 1 368 . 1 1 81 81 ARG N N 15 121.360 0.300 . 1 . . . . . 81 ARG N . 11558 1 369 . 1 1 82 82 GLY H H 1 10.340 0.030 . 1 . . . . . 82 GLY H . 11558 1 370 . 1 1 82 82 GLY C C 13 174.569 0.300 . 1 . . . . . 82 GLY C . 11558 1 371 . 1 1 82 82 GLY CA C 13 45.294 0.300 . 1 . . . . . 82 GLY CA . 11558 1 372 . 1 1 82 82 GLY N N 15 112.752 0.300 . 1 . . . . . 82 GLY N . 11558 1 373 . 1 1 83 83 GLN H H 1 7.889 0.030 . 1 . . . . . 83 GLN H . 11558 1 374 . 1 1 83 83 GLN C C 13 176.202 0.300 . 1 . . . . . 83 GLN C . 11558 1 375 . 1 1 83 83 GLN CA C 13 57.622 0.300 . 1 . . . . . 83 GLN CA . 11558 1 376 . 1 1 83 83 GLN CB C 13 31.877 0.300 . 1 . . . . . 83 GLN CB . 11558 1 377 . 1 1 83 83 GLN N N 15 119.032 0.300 . 1 . . . . . 83 GLN N . 11558 1 378 . 1 1 84 84 MET H H 1 9.106 0.030 . 1 . . . . . 84 MET H . 11558 1 379 . 1 1 84 84 MET C C 13 175.544 0.300 . 1 . . . . . 84 MET C . 11558 1 380 . 1 1 84 84 MET CA C 13 52.422 0.300 . 1 . . . . . 84 MET CA . 11558 1 381 . 1 1 84 84 MET CB C 13 33.470 0.300 . 1 . . . . . 84 MET CB . 11558 1 382 . 1 1 84 84 MET N N 15 118.344 0.300 . 1 . . . . . 84 MET N . 11558 1 383 . 1 1 85 85 GLN H H 1 8.422 0.030 . 1 . . . . . 85 GLN H . 11558 1 384 . 1 1 85 85 GLN C C 13 178.627 0.300 . 1 . . . . . 85 GLN C . 11558 1 385 . 1 1 85 85 GLN CA C 13 56.938 0.300 . 1 . . . . . 85 GLN CA . 11558 1 386 . 1 1 85 85 GLN CB C 13 29.780 0.300 . 1 . . . . . 85 GLN CB . 11558 1 387 . 1 1 85 85 GLN N N 15 118.443 0.300 . 1 . . . . . 85 GLN N . 11558 1 388 . 1 1 86 86 LYS H H 1 9.170 0.030 . 1 . . . . . 86 LYS H . 11558 1 389 . 1 1 86 86 LYS C C 13 174.049 0.300 . 1 . . . . . 86 LYS C . 11558 1 390 . 1 1 86 86 LYS CA C 13 60.885 0.300 . 1 . . . . . 86 LYS CA . 11558 1 391 . 1 1 86 86 LYS CB C 13 29.948 0.300 . 1 . . . . . 86 LYS CB . 11558 1 392 . 1 1 86 86 LYS N N 15 126.179 0.300 . 1 . . . . . 86 LYS N . 11558 1 393 . 1 1 87 87 PRO C C 13 180.115 0.300 . 1 . . . . . 87 PRO C . 11558 1 394 . 1 1 87 87 PRO CA C 13 65.672 0.300 . 1 . . . . . 87 PRO CA . 11558 1 395 . 1 1 87 87 PRO CB C 13 31.290 0.300 . 1 . . . . . 87 PRO CB . 11558 1 396 . 1 1 88 88 PHE H H 1 6.998 0.030 . 1 . . . . . 88 PHE H . 11558 1 397 . 1 1 88 88 PHE C C 13 178.242 0.300 . 1 . . . . . 88 PHE C . 11558 1 398 . 1 1 88 88 PHE CA C 13 60.557 0.300 . 1 . . . . . 88 PHE CA . 11558 1 399 . 1 1 88 88 PHE CB C 13 40.514 0.300 . 1 . . . . . 88 PHE CB . 11558 1 400 . 1 1 88 88 PHE N N 15 116.404 0.300 . 1 . . . . . 88 PHE N . 11558 1 401 . 1 1 89 89 GLU H H 1 8.718 0.030 . 1 . . . . . 89 GLU H . 11558 1 402 . 1 1 89 89 GLU C C 13 177.528 0.300 . 1 . . . . . 89 GLU C . 11558 1 403 . 1 1 89 89 GLU CA C 13 60.225 0.300 . 1 . . . . . 89 GLU CA . 11558 1 404 . 1 1 89 89 GLU CB C 13 30.703 0.300 . 1 . . . . . 89 GLU CB . 11558 1 405 . 1 1 89 89 GLU N N 15 122.947 0.300 . 1 . . . . . 89 GLU N . 11558 1 406 . 1 1 90 90 ASP H H 1 9.191 0.030 . 1 . . . . . 90 ASP H . 11558 1 407 . 1 1 90 90 ASP C C 13 179.308 0.300 . 1 . . . . . 90 ASP C . 11558 1 408 . 1 1 90 90 ASP CA C 13 57.202 0.300 . 1 . . . . . 90 ASP CA . 11558 1 409 . 1 1 90 90 ASP CB C 13 39.676 0.300 . 1 . . . . . 90 ASP CB . 11558 1 410 . 1 1 90 90 ASP N N 15 118.963 0.300 . 1 . . . . . 90 ASP N . 11558 1 411 . 1 1 91 91 ALA H H 1 7.109 0.030 . 1 . . . . . 91 ALA H . 11558 1 412 . 1 1 91 91 ALA C C 13 179.603 0.300 . 1 . . . . . 91 ALA C . 11558 1 413 . 1 1 91 91 ALA CA C 13 54.365 0.300 . 1 . . . . . 91 ALA CA . 11558 1 414 . 1 1 91 91 ALA CB C 13 20.304 0.300 . 1 . . . . . 91 ALA CB . 11558 1 415 . 1 1 91 91 ALA N N 15 119.016 0.300 . 1 . . . . . 91 ALA N . 11558 1 416 . 1 1 92 92 SER H H 1 7.900 0.030 . 1 . . . . . 92 SER H . 11558 1 417 . 1 1 92 92 SER C C 13 174.897 0.300 . 1 . . . . . 92 SER C . 11558 1 418 . 1 1 92 92 SER CA C 13 63.157 0.300 . 1 . . . . . 92 SER CA . 11558 1 419 . 1 1 92 92 SER CB C 13 63.324 0.300 . 1 . . . . . 92 SER CB . 11558 1 420 . 1 1 92 92 SER N N 15 113.853 0.300 . 1 . . . . . 92 SER N . 11558 1 421 . 1 1 93 93 PHE H H 1 8.265 0.030 . 1 . . . . . 93 PHE H . 11558 1 422 . 1 1 93 93 PHE C C 13 175.883 0.300 . 1 . . . . . 93 PHE C . 11558 1 423 . 1 1 93 93 PHE CA C 13 61.060 0.300 . 1 . . . . . 93 PHE CA . 11558 1 424 . 1 1 93 93 PHE CB C 13 38.921 0.300 . 1 . . . . . 93 PHE CB . 11558 1 425 . 1 1 93 93 PHE N N 15 115.149 0.300 . 1 . . . . . 93 PHE N . 11558 1 426 . 1 1 94 94 ALA H H 1 6.978 0.030 . 1 . . . . . 94 ALA H . 11558 1 427 . 1 1 94 94 ALA C C 13 177.963 0.300 . 1 . . . . . 94 ALA C . 11558 1 428 . 1 1 94 94 ALA CA C 13 51.941 0.300 . 1 . . . . . 94 ALA CA . 11558 1 429 . 1 1 94 94 ALA CB C 13 19.927 0.300 . 1 . . . . . 94 ALA CB . 11558 1 430 . 1 1 94 94 ALA N N 15 119.032 0.300 . 1 . . . . . 94 ALA N . 11558 1 431 . 1 1 95 95 LEU H H 1 6.924 0.030 . 1 . . . . . 95 LEU H . 11558 1 432 . 1 1 95 95 LEU C C 13 177.873 0.300 . 1 . . . . . 95 LEU C . 11558 1 433 . 1 1 95 95 LEU CA C 13 54.514 0.300 . 1 . . . . . 95 LEU CA . 11558 1 434 . 1 1 95 95 LEU CB C 13 43.030 0.300 . 1 . . . . . 95 LEU CB . 11558 1 435 . 1 1 95 95 LEU N N 15 119.985 0.300 . 1 . . . . . 95 LEU N . 11558 1 436 . 1 1 96 96 ARG H H 1 8.864 0.030 . 1 . . . . . 96 ARG H . 11558 1 437 . 1 1 96 96 ARG C C 13 177.029 0.300 . 1 . . . . . 96 ARG C . 11558 1 438 . 1 1 96 96 ARG CA C 13 55.022 0.300 . 1 . . . . . 96 ARG CA . 11558 1 439 . 1 1 96 96 ARG CB C 13 30.996 0.300 . 1 . . . . . 96 ARG CB . 11558 1 440 . 1 1 96 96 ARG N N 15 122.096 0.300 . 1 . . . . . 96 ARG N . 11558 1 441 . 1 1 97 97 THR H H 1 8.473 0.030 . 1 . . . . . 97 THR H . 11558 1 442 . 1 1 97 97 THR C C 13 175.748 0.300 . 1 . . . . . 97 THR C . 11558 1 443 . 1 1 97 97 THR CA C 13 65.337 0.300 . 1 . . . . . 97 THR CA . 11558 1 444 . 1 1 97 97 THR CB C 13 67.433 0.300 . 1 . . . . . 97 THR CB . 11558 1 445 . 1 1 97 97 THR N N 15 117.016 0.300 . 1 . . . . . 97 THR N . 11558 1 446 . 1 1 98 98 GLY H H 1 8.934 0.030 . 1 . . . . . 98 GLY H . 11558 1 447 . 1 1 98 98 GLY C C 13 173.164 0.300 . 1 . . . . . 98 GLY C . 11558 1 448 . 1 1 98 98 GLY CA C 13 45.043 0.300 . 1 . . . . . 98 GLY CA . 11558 1 449 . 1 1 98 98 GLY N N 15 115.727 0.300 . 1 . . . . . 98 GLY N . 11558 1 450 . 1 1 99 99 GLU H H 1 8.166 0.030 . 1 . . . . . 99 GLU H . 11558 1 451 . 1 1 99 99 GLU C C 13 173.028 0.300 . 1 . . . . . 99 GLU C . 11558 1 452 . 1 1 99 99 GLU CA C 13 55.475 0.300 . 1 . . . . . 99 GLU CA . 11558 1 453 . 1 1 99 99 GLU CB C 13 32.464 0.300 . 1 . . . . . 99 GLU CB . 11558 1 454 . 1 1 99 99 GLU N N 15 122.127 0.300 . 1 . . . . . 99 GLU N . 11558 1 455 . 1 1 100 100 MET H H 1 8.235 0.030 . 1 . . . . . 100 MET H . 11558 1 456 . 1 1 100 100 MET C C 13 176.440 0.300 . 1 . . . . . 100 MET C . 11558 1 457 . 1 1 100 100 MET CA C 13 52.842 0.300 . 1 . . . . . 100 MET CA . 11558 1 458 . 1 1 100 100 MET CB C 13 37.495 0.300 . 1 . . . . . 100 MET CB . 11558 1 459 . 1 1 100 100 MET N N 15 123.061 0.300 . 1 . . . . . 100 MET N . 11558 1 460 . 1 1 101 101 SER H H 1 9.705 0.030 . 1 . . . . . 101 SER H . 11558 1 461 . 1 1 101 101 SER C C 13 174.764 0.300 . 1 . . . . . 101 SER C . 11558 1 462 . 1 1 101 101 SER CA C 13 59.047 0.300 . 1 . . . . . 101 SER CA . 11558 1 463 . 1 1 101 101 SER CB C 13 65.085 0.300 . 1 . . . . . 101 SER CB . 11558 1 464 . 1 1 101 101 SER N N 15 123.529 0.300 . 1 . . . . . 101 SER N . 11558 1 465 . 1 1 102 102 GLY H H 1 7.779 0.030 . 1 . . . . . 102 GLY H . 11558 1 466 . 1 1 102 102 GLY CA C 13 44.707 0.300 . 1 . . . . . 102 GLY CA . 11558 1 467 . 1 1 102 102 GLY N N 15 103.293 0.300 . 1 . . . . . 102 GLY N . 11558 1 468 . 1 1 103 103 PRO C C 13 177.058 0.300 . 1 . . . . . 103 PRO C . 11558 1 469 . 1 1 103 103 PRO CA C 13 63.658 0.300 . 1 . . . . . 103 PRO CA . 11558 1 470 . 1 1 103 103 PRO CB C 13 31.625 0.300 . 1 . . . . . 103 PRO CB . 11558 1 471 . 1 1 104 104 VAL H H 1 9.212 0.030 . 1 . . . . . 104 VAL H . 11558 1 472 . 1 1 104 104 VAL C C 13 174.909 0.300 . 1 . . . . . 104 VAL C . 11558 1 473 . 1 1 104 104 VAL CA C 13 61.144 0.300 . 1 . . . . . 104 VAL CA . 11558 1 474 . 1 1 104 104 VAL CB C 13 35.315 0.300 . 1 . . . . . 104 VAL CB . 11558 1 475 . 1 1 104 104 VAL N N 15 127.259 0.300 . 1 . . . . . 104 VAL N . 11558 1 476 . 1 1 105 105 PHE H H 1 9.097 0.030 . 1 . . . . . 105 PHE H . 11558 1 477 . 1 1 105 105 PHE C C 13 176.009 0.300 . 1 . . . . . 105 PHE C . 11558 1 478 . 1 1 105 105 PHE CA C 13 57.743 0.300 . 1 . . . . . 105 PHE CA . 11558 1 479 . 1 1 105 105 PHE CB C 13 39.760 0.300 . 1 . . . . . 105 PHE CB . 11558 1 480 . 1 1 105 105 PHE N N 15 127.861 0.300 . 1 . . . . . 105 PHE N . 11558 1 481 . 1 1 106 106 THR H H 1 9.104 0.030 . 1 . . . . . 106 THR H . 11558 1 482 . 1 1 106 106 THR C C 13 175.659 0.300 . 1 . . . . . 106 THR C . 11558 1 483 . 1 1 106 106 THR CA C 13 60.473 0.300 . 1 . . . . . 106 THR CA . 11558 1 484 . 1 1 106 106 THR CB C 13 72.088 0.300 . 1 . . . . . 106 THR CB . 11558 1 485 . 1 1 106 106 THR N N 15 112.854 0.300 . 1 . . . . . 106 THR N . 11558 1 486 . 1 1 107 107 ASP H H 1 9.091 0.030 . 1 . . . . . 107 ASP H . 11558 1 487 . 1 1 107 107 ASP C C 13 178.207 0.300 . 1 . . . . . 107 ASP C . 11558 1 488 . 1 1 107 107 ASP CA C 13 56.028 0.300 . 1 . . . . . 107 ASP CA . 11558 1 489 . 1 1 107 107 ASP CB C 13 40.263 0.300 . 1 . . . . . 107 ASP CB . 11558 1 490 . 1 1 107 107 ASP N N 15 118.211 0.300 . 1 . . . . . 107 ASP N . 11558 1 491 . 1 1 108 108 SER H H 1 8.912 0.030 . 1 . . . . . 108 SER H . 11558 1 492 . 1 1 108 108 SER C C 13 175.058 0.300 . 1 . . . . . 108 SER C . 11558 1 493 . 1 1 108 108 SER CA C 13 60.054 0.300 . 1 . . . . . 108 SER CA . 11558 1 494 . 1 1 108 108 SER CB C 13 63.576 0.300 . 1 . . . . . 108 SER CB . 11558 1 495 . 1 1 108 108 SER N N 15 114.220 0.300 . 1 . . . . . 108 SER N . 11558 1 496 . 1 1 109 109 GLY H H 1 7.707 0.030 . 1 . . . . . 109 GLY H . 11558 1 497 . 1 1 109 109 GLY C C 13 169.286 0.300 . 1 . . . . . 109 GLY C . 11558 1 498 . 1 1 109 109 GLY CA C 13 45.378 0.300 . 1 . . . . . 109 GLY CA . 11558 1 499 . 1 1 109 109 GLY N N 15 109.967 0.300 . 1 . . . . . 109 GLY N . 11558 1 500 . 1 1 110 110 ILE H H 1 8.296 0.030 . 1 . . . . . 110 ILE H . 11558 1 501 . 1 1 110 110 ILE C C 13 173.889 0.300 . 1 . . . . . 110 ILE C . 11558 1 502 . 1 1 110 110 ILE CA C 13 59.790 0.300 . 1 . . . . . 110 ILE CA . 11558 1 503 . 1 1 110 110 ILE CB C 13 39.424 0.300 . 1 . . . . . 110 ILE CB . 11558 1 504 . 1 1 110 110 ILE N N 15 123.041 0.300 . 1 . . . . . 110 ILE N . 11558 1 505 . 1 1 111 111 HIS H H 1 9.949 0.030 . 1 . . . . . 111 HIS H . 11558 1 506 . 1 1 111 111 HIS C C 13 176.973 0.300 . 1 . . . . . 111 HIS C . 11558 1 507 . 1 1 111 111 HIS CA C 13 53.594 0.300 . 1 . . . . . 111 HIS CA . 11558 1 508 . 1 1 111 111 HIS CB C 13 32.296 0.300 . 1 . . . . . 111 HIS CB . 11558 1 509 . 1 1 111 111 HIS N N 15 124.434 0.300 . 1 . . . . . 111 HIS N . 11558 1 510 . 1 1 112 112 ILE H H 1 8.507 0.030 . 1 . . . . . 112 ILE H . 11558 1 511 . 1 1 112 112 ILE C C 13 175.458 0.300 . 1 . . . . . 112 ILE C . 11558 1 512 . 1 1 112 112 ILE CA C 13 62.160 0.300 . 1 . . . . . 112 ILE CA . 11558 1 513 . 1 1 112 112 ILE CB C 13 41.688 0.300 . 1 . . . . . 112 ILE CB . 11558 1 514 . 1 1 112 112 ILE N N 15 115.427 0.300 . 1 . . . . . 112 ILE N . 11558 1 515 . 1 1 113 113 ILE H H 1 8.790 0.030 . 1 . . . . . 113 ILE H . 11558 1 516 . 1 1 113 113 ILE C C 13 172.691 0.300 . 1 . . . . . 113 ILE C . 11558 1 517 . 1 1 113 113 ILE CA C 13 60.824 0.300 . 1 . . . . . 113 ILE CA . 11558 1 518 . 1 1 113 113 ILE CB C 13 41.688 0.300 . 1 . . . . . 113 ILE CB . 11558 1 519 . 1 1 113 113 ILE N N 15 125.431 0.300 . 1 . . . . . 113 ILE N . 11558 1 520 . 1 1 114 114 LEU H H 1 8.791 0.030 . 1 . . . . . 114 LEU H . 11558 1 521 . 1 1 114 114 LEU C C 13 175.488 0.300 . 1 . . . . . 114 LEU C . 11558 1 522 . 1 1 114 114 LEU CA C 13 52.926 0.300 . 1 . . . . . 114 LEU CA . 11558 1 523 . 1 1 114 114 LEU CB C 13 45.546 0.300 . 1 . . . . . 114 LEU CB . 11558 1 524 . 1 1 114 114 LEU N N 15 128.664 0.300 . 1 . . . . . 114 LEU N . 11558 1 525 . 1 1 115 115 ARG H H 1 8.106 0.030 . 1 . . . . . 115 ARG H . 11558 1 526 . 1 1 115 115 ARG C C 13 176.168 0.300 . 1 . . . . . 115 ARG C . 11558 1 527 . 1 1 115 115 ARG CA C 13 56.196 0.300 . 1 . . . . . 115 ARG CA . 11558 1 528 . 1 1 115 115 ARG CB C 13 29.948 0.300 . 1 . . . . . 115 ARG CB . 11558 1 529 . 1 1 115 115 ARG N N 15 127.356 0.300 . 1 . . . . . 115 ARG N . 11558 1 530 . 1 1 116 116 THR H H 1 9.069 0.030 . 1 . . . . . 116 THR H . 11558 1 531 . 1 1 116 116 THR C C 13 175.420 0.300 . 1 . . . . . 116 THR C . 11558 1 532 . 1 1 116 116 THR CA C 13 61.797 0.300 . 1 . . . . . 116 THR CA . 11558 1 533 . 1 1 116 116 THR CB C 13 69.111 0.300 . 1 . . . . . 116 THR CB . 11558 1 534 . 1 1 116 116 THR N N 15 120.975 0.300 . 1 . . . . . 116 THR N . 11558 1 535 . 1 1 117 117 GLU H H 1 7.974 0.030 . 1 . . . . . 117 GLU H . 11558 1 536 . 1 1 117 117 GLU C C 13 181.429 0.300 . 1 . . . . . 117 GLU C . 11558 1 537 . 1 1 117 117 GLU CA C 13 58.041 0.300 . 1 . . . . . 117 GLU CA . 11558 1 538 . 1 1 117 117 GLU CB C 13 33.638 0.300 . 1 . . . . . 117 GLU CB . 11558 1 539 . 1 1 117 117 GLU N N 15 126.294 0.300 . 1 . . . . . 117 GLU N . 11558 1 stop_ save_