data_51108 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51108 _Entry.Title ; 1H,15N and 13C backbone chemical shift assignment of Spy1-124 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-28 _Entry.Accession_date 2021-09-28 _Entry.Last_release_date 2021-09-28 _Entry.Original_release_date 2021-09-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Wei He . . . . 51108 2 Xinming Li . . . . 51108 3 Hongjuan Xue . . . . 51108 4 Yuanyuan Yang . . . . 51108 5 Jun Mencius . . . . 51108 6 Ling Bai . . . . 51108 7 Jiayin Zhang . . . . 51108 8 Bin Wu . . . . 51108 9 Yi Xue . . . . 51108 10 Shu Quan . . . . 51108 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51108 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 323 51108 '15N chemical shifts' 103 51108 '1H chemical shifts' 103 51108 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-05-26 2021-09-28 update BMRB 'update entry citation' 51108 1 . . 2022-04-08 2021-09-28 original author 'original release' 51108 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51107 '1H,15N and 13C backbone chemical shift assignment of Spy29-124' 51108 BMRB 51109 '1H,15N and 13C backbone chemical shift assignment of Spy29-124 in complex with Im7A3' 51108 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51108 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35595811 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insights into the client protein release mechanism of the ATP-independent chaperone Spy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2818 _Citation.Page_last 2818 _Citation.Year 2022 _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 Wei He W. . . . 51108 1 2 Xinming Li X. . . . 51108 1 3 Hongjuan Xue H. . . . 51108 1 4 Yuanyuan Yang Y. . . . 51108 1 5 Jun Mencius J. . . . 51108 1 6 Ling Bai L. . . . 51108 1 7 Jiayin Zhang J. . . . 51108 1 8 Jianhe Xu J. . . . 51108 1 9 Bin Wu B. . . . 51108 1 10 Yi Xue Y. . . . 51108 1 11 Shu Quan S. . . . 51108 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'the ATP-independent chaperone Spy' 51108 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51108 _Assembly.ID 1 _Assembly.Name spy1-124 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 spy1-124 1 $entity_1 . . yes native no no . . . 51108 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51108 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADTTTAAPADAKPMMHHKGK FGPHQDMMFKDLNLTDAQKQ QIREIMKGQRDQMKRPPLEE RRAMHDIIASDTFDKVKAEA QIAKMEEQRKANMLAHMETQ NKIYNILTPEQKKQFNANFE KRLT ; _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 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 51108 1 2 . ASP . 51108 1 3 . THR . 51108 1 4 . THR . 51108 1 5 . THR . 51108 1 6 . ALA . 51108 1 7 . ALA . 51108 1 8 . PRO . 51108 1 9 . ALA . 51108 1 10 . ASP . 51108 1 11 . ALA . 51108 1 12 . LYS . 51108 1 13 . PRO . 51108 1 14 . MET . 51108 1 15 . MET . 51108 1 16 . HIS . 51108 1 17 . HIS . 51108 1 18 . LYS . 51108 1 19 . GLY . 51108 1 20 . LYS . 51108 1 21 . PHE . 51108 1 22 . GLY . 51108 1 23 . PRO . 51108 1 24 . HIS . 51108 1 25 . GLN . 51108 1 26 . ASP . 51108 1 27 . MET . 51108 1 28 . MET . 51108 1 29 . PHE . 51108 1 30 . LYS . 51108 1 31 . ASP . 51108 1 32 . LEU . 51108 1 33 . ASN . 51108 1 34 . LEU . 51108 1 35 . THR . 51108 1 36 . ASP . 51108 1 37 . ALA . 51108 1 38 . GLN . 51108 1 39 . LYS . 51108 1 40 . GLN . 51108 1 41 . GLN . 51108 1 42 . ILE . 51108 1 43 . ARG . 51108 1 44 . GLU . 51108 1 45 . ILE . 51108 1 46 . MET . 51108 1 47 . LYS . 51108 1 48 . GLY . 51108 1 49 . GLN . 51108 1 50 . ARG . 51108 1 51 . ASP . 51108 1 52 . GLN . 51108 1 53 . MET . 51108 1 54 . LYS . 51108 1 55 . ARG . 51108 1 56 . PRO . 51108 1 57 . PRO . 51108 1 58 . LEU . 51108 1 59 . GLU . 51108 1 60 . GLU . 51108 1 61 . ARG . 51108 1 62 . ARG . 51108 1 63 . ALA . 51108 1 64 . MET . 51108 1 65 . HIS . 51108 1 66 . ASP . 51108 1 67 . ILE . 51108 1 68 . ILE . 51108 1 69 . ALA . 51108 1 70 . SER . 51108 1 71 . ASP . 51108 1 72 . THR . 51108 1 73 . PHE . 51108 1 74 . ASP . 51108 1 75 . LYS . 51108 1 76 . VAL . 51108 1 77 . LYS . 51108 1 78 . ALA . 51108 1 79 . GLU . 51108 1 80 . ALA . 51108 1 81 . GLN . 51108 1 82 . ILE . 51108 1 83 . ALA . 51108 1 84 . LYS . 51108 1 85 . MET . 51108 1 86 . GLU . 51108 1 87 . GLU . 51108 1 88 . GLN . 51108 1 89 . ARG . 51108 1 90 . LYS . 51108 1 91 . ALA . 51108 1 92 . ASN . 51108 1 93 . MET . 51108 1 94 . LEU . 51108 1 95 . ALA . 51108 1 96 . HIS . 51108 1 97 . MET . 51108 1 98 . GLU . 51108 1 99 . THR . 51108 1 100 . GLN . 51108 1 101 . ASN . 51108 1 102 . LYS . 51108 1 103 . ILE . 51108 1 104 . TYR . 51108 1 105 . ASN . 51108 1 106 . ILE . 51108 1 107 . LEU . 51108 1 108 . THR . 51108 1 109 . PRO . 51108 1 110 . GLU . 51108 1 111 . GLN . 51108 1 112 . LYS . 51108 1 113 . LYS . 51108 1 114 . GLN . 51108 1 115 . PHE . 51108 1 116 . ASN . 51108 1 117 . ALA . 51108 1 118 . ASN . 51108 1 119 . PHE . 51108 1 120 . GLU . 51108 1 121 . LYS . 51108 1 122 . ARG . 51108 1 123 . LEU . 51108 1 124 . THR . 51108 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 . ALA 1 1 51108 1 . ASP 2 2 51108 1 . THR 3 3 51108 1 . THR 4 4 51108 1 . THR 5 5 51108 1 . ALA 6 6 51108 1 . ALA 7 7 51108 1 . PRO 8 8 51108 1 . ALA 9 9 51108 1 . ASP 10 10 51108 1 . ALA 11 11 51108 1 . LYS 12 12 51108 1 . PRO 13 13 51108 1 . MET 14 14 51108 1 . MET 15 15 51108 1 . HIS 16 16 51108 1 . HIS 17 17 51108 1 . LYS 18 18 51108 1 . GLY 19 19 51108 1 . LYS 20 20 51108 1 . PHE 21 21 51108 1 . GLY 22 22 51108 1 . PRO 23 23 51108 1 . HIS 24 24 51108 1 . GLN 25 25 51108 1 . ASP 26 26 51108 1 . MET 27 27 51108 1 . MET 28 28 51108 1 . PHE 29 29 51108 1 . LYS 30 30 51108 1 . ASP 31 31 51108 1 . LEU 32 32 51108 1 . ASN 33 33 51108 1 . LEU 34 34 51108 1 . THR 35 35 51108 1 . ASP 36 36 51108 1 . ALA 37 37 51108 1 . GLN 38 38 51108 1 . LYS 39 39 51108 1 . GLN 40 40 51108 1 . GLN 41 41 51108 1 . ILE 42 42 51108 1 . ARG 43 43 51108 1 . GLU 44 44 51108 1 . ILE 45 45 51108 1 . MET 46 46 51108 1 . LYS 47 47 51108 1 . GLY 48 48 51108 1 . GLN 49 49 51108 1 . ARG 50 50 51108 1 . ASP 51 51 51108 1 . GLN 52 52 51108 1 . MET 53 53 51108 1 . LYS 54 54 51108 1 . ARG 55 55 51108 1 . PRO 56 56 51108 1 . PRO 57 57 51108 1 . LEU 58 58 51108 1 . GLU 59 59 51108 1 . GLU 60 60 51108 1 . ARG 61 61 51108 1 . ARG 62 62 51108 1 . ALA 63 63 51108 1 . MET 64 64 51108 1 . HIS 65 65 51108 1 . ASP 66 66 51108 1 . ILE 67 67 51108 1 . ILE 68 68 51108 1 . ALA 69 69 51108 1 . SER 70 70 51108 1 . ASP 71 71 51108 1 . THR 72 72 51108 1 . PHE 73 73 51108 1 . ASP 74 74 51108 1 . LYS 75 75 51108 1 . VAL 76 76 51108 1 . LYS 77 77 51108 1 . ALA 78 78 51108 1 . GLU 79 79 51108 1 . ALA 80 80 51108 1 . GLN 81 81 51108 1 . ILE 82 82 51108 1 . ALA 83 83 51108 1 . LYS 84 84 51108 1 . MET 85 85 51108 1 . GLU 86 86 51108 1 . GLU 87 87 51108 1 . GLN 88 88 51108 1 . ARG 89 89 51108 1 . LYS 90 90 51108 1 . ALA 91 91 51108 1 . ASN 92 92 51108 1 . MET 93 93 51108 1 . LEU 94 94 51108 1 . ALA 95 95 51108 1 . HIS 96 96 51108 1 . MET 97 97 51108 1 . GLU 98 98 51108 1 . THR 99 99 51108 1 . GLN 100 100 51108 1 . ASN 101 101 51108 1 . LYS 102 102 51108 1 . ILE 103 103 51108 1 . TYR 104 104 51108 1 . ASN 105 105 51108 1 . ILE 106 106 51108 1 . LEU 107 107 51108 1 . THR 108 108 51108 1 . PRO 109 109 51108 1 . GLU 110 110 51108 1 . GLN 111 111 51108 1 . LYS 112 112 51108 1 . LYS 113 113 51108 1 . GLN 114 114 51108 1 . PHE 115 115 51108 1 . ASN 116 116 51108 1 . ALA 117 117 51108 1 . ASN 118 118 51108 1 . PHE 119 119 51108 1 . GLU 120 120 51108 1 . LYS 121 121 51108 1 . ARG 122 122 51108 1 . LEU 123 123 51108 1 . THR 124 124 51108 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51108 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51108 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51108 _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 BL21(DE3)' . . . . . . . . plasmid . . pET28b(+)-HisSUMO-spy1-124 . . . 51108 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51108 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details '2H/15N/13C-labeled Spy1-124' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 spy1-124 '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.4 . . mM . . . . 51108 1 2 HEPES 'natural abundance' . . . . . . 40 . . mM . . . . 51108 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51108 1 4 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 51108 1 5 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 51108 1 6 NaN3 'natural abundance' . . . . . . 0.03 . . % . . . . 51108 1 7 'inhibitor cocktail' 'natural abundance' . . . . . . 100 . . x . . . . 51108 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 51108 _Sample_condition_list.ID 1 _Sample_condition_list.Name 2H/15N/13C-labeled _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 51108 1 pH 7.5 . pH 51108 1 pressure 1 . atm 51108 1 temperature 298 . K 51108 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51108 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 9.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51108 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51108 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51108 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51108 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing' . 51108 3 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 51108 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'spectrometer 1' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51108 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'spectrometer 2' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51108 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51108 1 2 '3D trHNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51108 1 3 '3D trHNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51108 1 4 '3D trHNCOCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51108 1 5 '3D trHNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51108 1 6 '3D trHN(CA)CB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51108 1 7 '3D 1H-15N NOESY' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51108 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 51108 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51108 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51108 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51108 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 51108 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_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 1H-15N TROSY' . . . 51108 1 2 '3D trHNCO' . . . 51108 1 3 '3D trHNCACO' . . . 51108 1 4 '3D trHNCOCA' . . . 51108 1 5 '3D trHNCA' . . . 51108 1 6 '3D trHN(CA)CB' . . . 51108 1 7 '3D 1H-15N NOESY' . . . 51108 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51108 1 2 $software_2 . . 51108 1 3 $software_3 . . 51108 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA C C 13 177.413 0.000 . . . . . . . 1 A C . 51108 1 2 . 1 . 1 1 1 ALA CA C 13 52.151 0.000 . . . . . . . 1 A CA . 51108 1 3 . 1 . 1 1 1 ALA CB C 13 16.768 0.000 . . . . . . . 1 A CB . 51108 1 4 . 1 . 1 2 2 ASP H H 1 8.173 0.000 . . . . . . . 2 D H . 51108 1 5 . 1 . 1 2 2 ASP C C 13 176.647 0.000 . . . . . . . 2 D C . 51108 1 6 . 1 . 1 2 2 ASP CA C 13 53.996 0.000 . . . . . . . 2 D CA . 51108 1 7 . 1 . 1 2 2 ASP CB C 13 40.872 0.000 . . . . . . . 2 D CB . 51108 1 8 . 1 . 1 2 2 ASP N N 15 119.912 0.000 . . . . . . . 2 D N . 51108 1 9 . 1 . 1 3 3 THR H H 1 8.040 0.000 . . . . . . . 3 T H . 51108 1 10 . 1 . 1 3 3 THR C C 13 175.080 0.000 . . . . . . . 3 T C . 51108 1 11 . 1 . 1 3 3 THR CA C 13 61.482 0.000 . . . . . . . 3 T CA . 51108 1 12 . 1 . 1 3 3 THR CB C 13 68.945 0.000 . . . . . . . 3 T CB . 51108 1 13 . 1 . 1 3 3 THR N N 15 114.773 0.000 . . . . . . . 3 T N . 51108 1 14 . 1 . 1 4 4 THR H H 1 8.168 0.000 . . . . . . . 4 T H . 51108 1 15 . 1 . 1 4 4 THR C C 13 174.844 0.000 . . . . . . . 4 T C . 51108 1 16 . 1 . 1 4 4 THR CA C 13 61.944 0.000 . . . . . . . 4 T CA . 51108 1 17 . 1 . 1 4 4 THR CB C 13 68.850 0.000 . . . . . . . 4 T CB . 51108 1 18 . 1 . 1 4 4 THR N N 15 116.871 0.000 . . . . . . . 4 T N . 51108 1 19 . 1 . 1 5 5 THR H H 1 8.011 0.000 . . . . . . . 5 T H . 51108 1 20 . 1 . 1 5 5 THR C C 13 174.005 0.000 . . . . . . . 5 T C . 51108 1 21 . 1 . 1 5 5 THR CA C 13 61.312 0.000 . . . . . . . 5 T CA . 51108 1 22 . 1 . 1 5 5 THR CB C 13 69.233 0.000 . . . . . . . 5 T CB . 51108 1 23 . 1 . 1 5 5 THR N N 15 117.140 0.000 . . . . . . . 5 T N . 51108 1 24 . 1 . 1 6 6 ALA H H 1 8.122 0.000 . . . . . . . 6 A H . 51108 1 25 . 1 . 1 6 6 ALA C C 13 176.898 0.000 . . . . . . . 6 A C . 51108 1 26 . 1 . 1 6 6 ALA CA C 13 51.743 0.000 . . . . . . . 6 A CA . 51108 1 27 . 1 . 1 6 6 ALA CB C 13 18.584 0.000 . . . . . . . 6 A CB . 51108 1 28 . 1 . 1 6 6 ALA N N 15 127.356 0.000 . . . . . . . 6 A N . 51108 1 29 . 1 . 1 7 7 ALA H H 1 8.177 0.000 . . . . . . . 7 A H . 51108 1 30 . 1 . 1 7 7 ALA CA C 13 49.864 0.000 . . . . . . . 7 A CA . 51108 1 31 . 1 . 1 7 7 ALA CB C 13 17.327 0.000 . . . . . . . 7 A CB . 51108 1 32 . 1 . 1 7 7 ALA N N 15 125.604 0.000 . . . . . . . 7 A N . 51108 1 33 . 1 . 1 8 8 PRO C C 13 177.082 0.000 . . . . . . . 8 P C . 51108 1 34 . 1 . 1 8 8 PRO CA C 13 62.769 0.000 . . . . . . . 8 P CA . 51108 1 35 . 1 . 1 8 8 PRO CB C 13 31.298 0.000 . . . . . . . 8 P CB . 51108 1 36 . 1 . 1 9 9 ALA H H 1 8.312 0.000 . . . . . . . 9 A H . 51108 1 37 . 1 . 1 9 9 ALA C C 13 177.648 0.000 . . . . . . . 9 A C . 51108 1 38 . 1 . 1 9 9 ALA CA C 13 52.336 0.000 . . . . . . . 9 A CA . 51108 1 39 . 1 . 1 9 9 ALA CB C 13 18.464 0.000 . . . . . . . 9 A CB . 51108 1 40 . 1 . 1 9 9 ALA N N 15 124.345 0.000 . . . . . . . 9 A N . 51108 1 41 . 1 . 1 10 10 ASP H H 1 8.092 0.000 . . . . . . . 10 D H . 51108 1 42 . 1 . 1 10 10 ASP C C 13 175.830 0.000 . . . . . . . 10 D C . 51108 1 43 . 1 . 1 10 10 ASP CA C 13 53.725 0.000 . . . . . . . 10 D CA . 51108 1 44 . 1 . 1 10 10 ASP CB C 13 40.602 0.000 . . . . . . . 10 D CB . 51108 1 45 . 1 . 1 10 10 ASP N N 15 119.195 0.000 . . . . . . . 10 D N . 51108 1 46 . 1 . 1 11 11 ALA H H 1 7.926 0.000 . . . . . . . 11 A H . 51108 1 47 . 1 . 1 11 11 ALA C C 13 177.376 0.000 . . . . . . . 11 A C . 51108 1 48 . 1 . 1 11 11 ALA CA C 13 51.895 0.000 . . . . . . . 11 A CA . 51108 1 49 . 1 . 1 11 11 ALA CB C 13 18.614 0.000 . . . . . . . 11 A CB . 51108 1 50 . 1 . 1 11 11 ALA N N 15 124.450 0.000 . . . . . . . 11 A N . 51108 1 51 . 1 . 1 12 12 LYS H H 1 8.114 0.000 . . . . . . . 12 K H . 51108 1 52 . 1 . 1 12 12 LYS CA C 13 53.870 0.000 . . . . . . . 12 K CA . 51108 1 53 . 1 . 1 12 12 LYS CB C 13 31.538 0.000 . . . . . . . 12 K CB . 51108 1 54 . 1 . 1 12 12 LYS N N 15 122.218 0.000 . . . . . . . 12 K N . 51108 1 55 . 1 . 1 13 13 PRO C C 13 176.949 0.000 . . . . . . . 13 P C . 51108 1 56 . 1 . 1 13 13 PRO CA C 13 62.803 0.000 . . . . . . . 13 P CA . 51108 1 57 . 1 . 1 13 13 PRO CB C 13 31.358 0.000 . . . . . . . 13 P CB . 51108 1 58 . 1 . 1 14 14 MET H H 1 8.324 0.000 . . . . . . . 14 M H . 51108 1 59 . 1 . 1 14 14 MET CA C 13 55.087 0.000 . . . . . . . 14 M CA . 51108 1 60 . 1 . 1 14 14 MET CB C 13 32.196 0.000 . . . . . . . 14 M CB . 51108 1 61 . 1 . 1 14 14 MET N N 15 120.765 0.000 . . . . . . . 14 M N . 51108 1 62 . 1 . 1 21 21 PHE C C 13 175.801 0.000 . . . . . . . 21 F C . 51108 1 63 . 1 . 1 21 21 PHE CA C 13 56.892 0.000 . . . . . . . 21 F CA . 51108 1 64 . 1 . 1 21 21 PHE CB C 13 39.017 0.000 . . . . . . . 21 F CB . 51108 1 65 . 1 . 1 22 22 GLY H H 1 8.031 0.000 . . . . . . . 22 G H . 51108 1 66 . 1 . 1 22 22 GLY CA C 13 44.363 0.000 . . . . . . . 22 G CA . 51108 1 67 . 1 . 1 22 22 GLY N N 15 110.474 0.000 . . . . . . . 22 G N . 51108 1 68 . 1 . 1 26 26 ASP C C 13 176.081 0.000 . . . . . . . 26 D C . 51108 1 69 . 1 . 1 26 26 ASP CA C 13 55.672 0.000 . . . . . . . 26 D CA . 51108 1 70 . 1 . 1 27 27 MET H H 1 8.375 0.000 . . . . . . . 27 M H . 51108 1 71 . 1 . 1 27 27 MET C C 13 177.376 0.000 . . . . . . . 27 M C . 51108 1 72 . 1 . 1 27 27 MET CA C 13 56.265 0.000 . . . . . . . 27 M CA . 51108 1 73 . 1 . 1 27 27 MET CB C 13 29.606 0.000 . . . . . . . 27 M CB . 51108 1 74 . 1 . 1 27 27 MET N N 15 122.398 0.000 . . . . . . . 27 M N . 51108 1 75 . 1 . 1 28 28 MET H H 1 8.294 0.000 . . . . . . . 28 M H . 51108 1 76 . 1 . 1 28 28 MET C C 13 176.780 0.000 . . . . . . . 28 M C . 51108 1 77 . 1 . 1 28 28 MET CA C 13 56.723 0.000 . . . . . . . 28 M CA . 51108 1 78 . 1 . 1 28 28 MET CB C 13 31.000 0.000 . . . . . . . 28 M CB . 51108 1 79 . 1 . 1 28 28 MET N N 15 119.447 0.000 . . . . . . . 28 M N . 51108 1 80 . 1 . 1 29 29 PHE H H 1 7.869 0.000 . . . . . . . 29 F H . 51108 1 81 . 1 . 1 29 29 PHE C C 13 176.272 0.000 . . . . . . . 29 F C . 51108 1 82 . 1 . 1 29 29 PHE CA C 13 56.756 0.000 . . . . . . . 29 F CA . 51108 1 83 . 1 . 1 29 29 PHE CB C 13 37.970 0.000 . . . . . . . 29 F CB . 51108 1 84 . 1 . 1 29 29 PHE N N 15 116.526 0.000 . . . . . . . 29 F N . 51108 1 85 . 1 . 1 30 30 LYS H H 1 7.422 0.000 . . . . . . . 30 K H . 51108 1 86 . 1 . 1 30 30 LYS C C 13 176.750 0.000 . . . . . . . 30 K C . 51108 1 87 . 1 . 1 30 30 LYS CA C 13 57.840 0.000 . . . . . . . 30 K CA . 51108 1 88 . 1 . 1 30 30 LYS CB C 13 31.897 0.000 . . . . . . . 30 K CB . 51108 1 89 . 1 . 1 30 30 LYS N N 15 121.469 0.000 . . . . . . . 30 K N . 51108 1 90 . 1 . 1 31 31 ASP H H 1 8.553 0.000 . . . . . . . 31 D H . 51108 1 91 . 1 . 1 31 31 ASP C C 13 175.941 0.000 . . . . . . . 31 D C . 51108 1 92 . 1 . 1 31 31 ASP CA C 13 55.334 0.000 . . . . . . . 31 D CA . 51108 1 93 . 1 . 1 31 31 ASP CB C 13 39.346 0.000 . . . . . . . 31 D CB . 51108 1 94 . 1 . 1 31 31 ASP N N 15 117.859 0.000 . . . . . . . 31 D N . 51108 1 95 . 1 . 1 32 32 LEU H H 1 7.530 0.000 . . . . . . . 32 L H . 51108 1 96 . 1 . 1 32 32 LEU C C 13 176.706 0.000 . . . . . . . 32 L C . 51108 1 97 . 1 . 1 32 32 LEU CA C 13 54.775 0.000 . . . . . . . 32 L CA . 51108 1 98 . 1 . 1 32 32 LEU CB C 13 41.530 0.000 . . . . . . . 32 L CB . 51108 1 99 . 1 . 1 32 32 LEU N N 15 117.754 0.000 . . . . . . . 32 L N . 51108 1 100 . 1 . 1 33 33 ASN H H 1 8.567 0.000 . . . . . . . 33 N H . 51108 1 101 . 1 . 1 33 33 ASN C C 13 174.793 0.000 . . . . . . . 33 N C . 51108 1 102 . 1 . 1 33 33 ASN CA C 13 53.064 0.000 . . . . . . . 33 N CA . 51108 1 103 . 1 . 1 33 33 ASN CB C 13 36.324 0.000 . . . . . . . 33 N CB . 51108 1 104 . 1 . 1 33 33 ASN N N 15 119.073 0.000 . . . . . . . 33 N N . 51108 1 105 . 1 . 1 34 34 LEU H H 1 8.004 0.000 . . . . . . . 34 L H . 51108 1 106 . 1 . 1 34 34 LEU C C 13 178.804 0.000 . . . . . . . 34 L C . 51108 1 107 . 1 . 1 34 34 LEU CA C 13 54.368 0.000 . . . . . . . 34 L CA . 51108 1 108 . 1 . 1 34 34 LEU CB C 13 42.218 0.000 . . . . . . . 34 L CB . 51108 1 109 . 1 . 1 34 34 LEU N N 15 119.956 0.000 . . . . . . . 34 L N . 51108 1 110 . 1 . 1 35 35 THR H H 1 9.176 0.000 . . . . . . . 35 T H . 51108 1 111 . 1 . 1 35 35 THR C C 13 175.691 0.000 . . . . . . . 35 T C . 51108 1 112 . 1 . 1 35 35 THR CA C 13 60.095 0.000 . . . . . . . 35 T CA . 51108 1 113 . 1 . 1 35 35 THR CB C 13 70.430 0.000 . . . . . . . 35 T CB . 51108 1 114 . 1 . 1 35 35 THR N N 15 114.981 0.000 . . . . . . . 35 T N . 51108 1 115 . 1 . 1 36 36 ASP H H 1 8.967 0.000 . . . . . . . 36 D H . 51108 1 116 . 1 . 1 36 36 ASP C C 13 179.062 0.000 . . . . . . . 36 D C . 51108 1 117 . 1 . 1 36 36 ASP CA C 13 58.010 0.000 . . . . . . . 36 D CA . 51108 1 118 . 1 . 1 36 36 ASP N N 15 122.128 0.000 . . . . . . . 36 D N . 51108 1 119 . 1 . 1 37 37 ALA H H 1 8.350 0.000 . . . . . . . 37 A H . 51108 1 120 . 1 . 1 37 37 ALA C C 13 181.123 0.000 . . . . . . . 37 A C . 51108 1 121 . 1 . 1 37 37 ALA CA C 13 54.724 0.000 . . . . . . . 37 A CA . 51108 1 122 . 1 . 1 37 37 ALA CB C 13 17.357 0.000 . . . . . . . 37 A CB . 51108 1 123 . 1 . 1 37 37 ALA N N 15 122.773 0.000 . . . . . . . 37 A N . 51108 1 124 . 1 . 1 38 38 GLN H H 1 7.843 0.000 . . . . . . . 38 Q H . 51108 1 125 . 1 . 1 38 38 GLN C C 13 178.708 0.000 . . . . . . . 38 Q C . 51108 1 126 . 1 . 1 38 38 GLN CA C 13 58.721 0.000 . . . . . . . 38 Q CA . 51108 1 127 . 1 . 1 38 38 GLN CB C 13 29.623 0.000 . . . . . . . 38 Q CB . 51108 1 128 . 1 . 1 38 38 GLN N N 15 119.282 0.000 . . . . . . . 38 Q N . 51108 1 129 . 1 . 1 39 39 LYS H H 1 8.438 0.000 . . . . . . . 39 K H . 51108 1 130 . 1 . 1 39 39 LYS C C 13 179.452 0.000 . . . . . . . 39 K C . 51108 1 131 . 1 . 1 39 39 LYS CA C 13 60.364 0.000 . . . . . . . 39 K CA . 51108 1 132 . 1 . 1 39 39 LYS CB C 13 31.298 0.000 . . . . . . . 39 K CB . 51108 1 133 . 1 . 1 39 39 LYS N N 15 118.998 0.000 . . . . . . . 39 K N . 51108 1 134 . 1 . 1 40 40 GLN H H 1 7.863 0.000 . . . . . . . 40 Q H . 51108 1 135 . 1 . 1 40 40 GLN C C 13 178.230 0.000 . . . . . . . 40 Q C . 51108 1 136 . 1 . 1 40 40 GLN CA C 13 58.382 0.000 . . . . . . . 40 Q CA . 51108 1 137 . 1 . 1 40 40 GLN CB C 13 26.811 0.000 . . . . . . . 40 Q CB . 51108 1 138 . 1 . 1 40 40 GLN N N 15 119.732 0.000 . . . . . . . 40 Q N . 51108 1 139 . 1 . 1 41 41 GLN H H 1 7.855 0.000 . . . . . . . 41 Q H . 51108 1 140 . 1 . 1 41 41 GLN C C 13 179.437 0.000 . . . . . . . 41 Q C . 51108 1 141 . 1 . 1 41 41 GLN CA C 13 58.806 0.000 . . . . . . . 41 Q CA . 51108 1 142 . 1 . 1 41 41 GLN CB C 13 28.396 0.000 . . . . . . . 41 Q CB . 51108 1 143 . 1 . 1 41 41 GLN N N 15 120.196 0.000 . . . . . . . 41 Q N . 51108 1 144 . 1 . 1 42 42 ILE H H 1 8.374 0.000 . . . . . . . 42 I H . 51108 1 145 . 1 . 1 42 42 ILE C C 13 177.332 0.000 . . . . . . . 42 I C . 51108 1 146 . 1 . 1 42 42 ILE CA C 13 65.920 0.000 . . . . . . . 42 I CA . 51108 1 147 . 1 . 1 42 42 ILE CB C 13 36.773 0.000 . . . . . . . 42 I CB . 51108 1 148 . 1 . 1 42 42 ILE N N 15 120.675 0.000 . . . . . . . 42 I N . 51108 1 149 . 1 . 1 43 43 ARG H H 1 7.806 0.000 . . . . . . . 43 R H . 51108 1 150 . 1 . 1 43 43 ARG C C 13 179.466 0.000 . . . . . . . 43 R C . 51108 1 151 . 1 . 1 43 43 ARG CA C 13 59.619 0.000 . . . . . . . 43 R CA . 51108 1 152 . 1 . 1 43 43 ARG CB C 13 28.733 0.000 . . . . . . . 43 R CB . 51108 1 153 . 1 . 1 43 43 ARG N N 15 120.076 0.000 . . . . . . . 43 R N . 51108 1 154 . 1 . 1 44 44 GLU H H 1 7.700 0.000 . . . . . . . 44 E H . 51108 1 155 . 1 . 1 44 44 GLU C C 13 179.805 0.000 . . . . . . . 44 E C . 51108 1 156 . 1 . 1 44 44 GLU CA C 13 58.721 0.000 . . . . . . . 44 E CA . 51108 1 157 . 1 . 1 44 44 GLU CB C 13 28.516 0.000 . . . . . . . 44 E CB . 51108 1 158 . 1 . 1 44 44 GLU N N 15 119.162 0.000 . . . . . . . 44 E N . 51108 1 159 . 1 . 1 45 45 ILE H H 1 8.153 0.000 . . . . . . . 45 I H . 51108 1 160 . 1 . 1 45 45 ILE C C 13 179.187 0.000 . . . . . . . 45 I C . 51108 1 161 . 1 . 1 45 45 ILE CA C 13 64.615 0.000 . . . . . . . 45 I CA . 51108 1 162 . 1 . 1 45 45 ILE CB C 13 37.611 0.000 . . . . . . . 45 I CB . 51108 1 163 . 1 . 1 45 45 ILE N N 15 123.102 0.000 . . . . . . . 45 I N . 51108 1 164 . 1 . 1 46 46 MET H H 1 8.345 0.000 . . . . . . . 46 M H . 51108 1 165 . 1 . 1 46 46 MET C C 13 178.642 0.000 . . . . . . . 46 M C . 51108 1 166 . 1 . 1 46 46 MET CA C 13 56.960 0.000 . . . . . . . 46 M CA . 51108 1 167 . 1 . 1 46 46 MET CB C 13 30.610 0.000 . . . . . . . 46 M CB . 51108 1 168 . 1 . 1 46 46 MET N N 15 118.024 0.000 . . . . . . . 46 M N . 51108 1 169 . 1 . 1 47 47 LYS H H 1 7.764 0.000 . . . . . . . 47 K H . 51108 1 170 . 1 . 1 47 47 LYS C C 13 178.142 0.000 . . . . . . . 47 K C . 51108 1 171 . 1 . 1 47 47 LYS CA C 13 58.738 0.000 . . . . . . . 47 K CA . 51108 1 172 . 1 . 1 47 47 LYS CB C 13 31.508 0.000 . . . . . . . 47 K CB . 51108 1 173 . 1 . 1 47 47 LYS N N 15 121.619 0.000 . . . . . . . 47 K N . 51108 1 174 . 1 . 1 48 48 GLY H H 1 7.858 0.000 . . . . . . . 48 G H . 51108 1 175 . 1 . 1 48 48 GLY C C 13 175.153 0.000 . . . . . . . 48 G C . 51108 1 176 . 1 . 1 48 48 GLY CA C 13 45.662 0.000 . . . . . . . 48 G CA . 51108 1 177 . 1 . 1 48 48 GLY N N 15 106.879 0.000 . . . . . . . 48 G N . 51108 1 178 . 1 . 1 49 49 GLN H H 1 7.530 0.000 . . . . . . . 49 Q H . 51108 1 179 . 1 . 1 49 49 GLN C C 13 177.118 0.000 . . . . . . . 49 Q C . 51108 1 180 . 1 . 1 49 49 GLN CA C 13 56.265 0.000 . . . . . . . 49 Q CA . 51108 1 181 . 1 . 1 49 49 GLN CB C 13 28.277 0.000 . . . . . . . 49 Q CB . 51108 1 182 . 1 . 1 49 49 GLN N N 15 120.421 0.000 . . . . . . . 49 Q N . 51108 1 183 . 1 . 1 50 50 ARG H H 1 8.052 0.000 . . . . . . . 50 R H . 51108 1 184 . 1 . 1 50 50 ARG C C 13 177.391 0.000 . . . . . . . 50 R C . 51108 1 185 . 1 . 1 50 50 ARG CA C 13 57.366 0.000 . . . . . . . 50 R CA . 51108 1 186 . 1 . 1 50 50 ARG CB C 13 29.443 0.000 . . . . . . . 50 R CB . 51108 1 187 . 1 . 1 50 50 ARG N N 15 121.964 0.000 . . . . . . . 50 R N . 51108 1 188 . 1 . 1 51 51 ASP H H 1 8.250 0.000 . . . . . . . 51 D H . 51108 1 189 . 1 . 1 51 51 ASP C C 13 176.876 0.000 . . . . . . . 51 D C . 51108 1 190 . 1 . 1 51 51 ASP CA C 13 54.995 0.000 . . . . . . . 51 D CA . 51108 1 191 . 1 . 1 51 51 ASP CB C 13 40.333 0.000 . . . . . . . 51 D CB . 51108 1 192 . 1 . 1 51 51 ASP N N 15 120.373 0.000 . . . . . . . 51 D N . 51108 1 193 . 1 . 1 52 52 GLN H H 1 7.906 0.000 . . . . . . . 52 Q H . 51108 1 194 . 1 . 1 52 52 GLN C C 13 176.191 0.000 . . . . . . . 52 Q C . 51108 1 195 . 1 . 1 52 52 GLN CA C 13 55.500 0.000 . . . . . . . 52 Q CA . 51108 1 196 . 1 . 1 52 52 GLN CB C 13 28.820 0.000 . . . . . . . 52 Q CB . 51108 1 197 . 1 . 1 52 52 GLN N N 15 119.207 0.000 . . . . . . . 52 Q N . 51108 1 198 . 1 . 1 53 53 MET H H 1 7.861 0.000 . . . . . . . 53 M H . 51108 1 199 . 1 . 1 53 53 MET C C 13 176.022 0.000 . . . . . . . 53 M C . 51108 1 200 . 1 . 1 53 53 MET CA C 13 55.435 0.000 . . . . . . . 53 M CA . 51108 1 201 . 1 . 1 53 53 MET CB C 13 31.897 0.000 . . . . . . . 53 M CB . 51108 1 202 . 1 . 1 53 53 MET N N 15 120.750 0.000 . . . . . . . 53 M N . 51108 1 203 . 1 . 1 54 54 LYS H H 1 8.295 0.000 . . . . . . . 54 K H . 51108 1 204 . 1 . 1 54 54 LYS C C 13 176.368 0.000 . . . . . . . 54 K C . 51108 1 205 . 1 . 1 54 54 LYS CA C 13 55.452 0.000 . . . . . . . 54 K CA . 51108 1 206 . 1 . 1 54 54 LYS CB C 13 32.375 0.000 . . . . . . . 54 K CB . 51108 1 207 . 1 . 1 54 54 LYS N N 15 123.641 0.000 . . . . . . . 54 K N . 51108 1 208 . 1 . 1 55 55 ARG H H 1 8.251 0.000 . . . . . . . 55 R H . 51108 1 209 . 1 . 1 55 55 ARG CA C 13 53.362 0.000 . . . . . . . 55 R CA . 51108 1 210 . 1 . 1 55 55 ARG CB C 13 29.234 0.000 . . . . . . . 55 R CB . 51108 1 211 . 1 . 1 55 55 ARG N N 15 123.641 0.000 . . . . . . . 55 R N . 51108 1 212 . 1 . 1 57 57 PRO C C 13 177.663 0.000 . . . . . . . 57 P C . 51108 1 213 . 1 . 1 57 57 PRO CA C 13 62.498 0.000 . . . . . . . 57 P CA . 51108 1 214 . 1 . 1 57 57 PRO CB C 13 31.837 0.000 . . . . . . . 57 P CB . 51108 1 215 . 1 . 1 58 58 LEU H H 1 8.546 0.000 . . . . . . . 58 L H . 51108 1 216 . 1 . 1 58 58 LEU C C 13 178.480 0.000 . . . . . . . 58 L C . 51108 1 217 . 1 . 1 58 58 LEU CA C 13 57.519 0.000 . . . . . . . 58 L CA . 51108 1 218 . 1 . 1 58 58 LEU CB C 13 40.902 0.000 . . . . . . . 58 L CB . 51108 1 219 . 1 . 1 58 58 LEU N N 15 124.031 0.000 . . . . . . . 58 L N . 51108 1 220 . 1 . 1 59 59 GLU H H 1 8.920 0.000 . . . . . . . 59 E H . 51108 1 221 . 1 . 1 59 59 GLU CA C 13 58.770 0.000 . . . . . . . 59 E CA . 51108 1 222 . 1 . 1 59 59 GLU CB C 13 28.337 0.000 . . . . . . . 59 E CB . 51108 1 223 . 1 . 1 59 59 GLU N N 15 118.488 0.000 . . . . . . . 59 E N . 51108 1 224 . 1 . 1 60 60 GLU C C 13 178.384 0.000 . . . . . . . 60 E C . 51108 1 225 . 1 . 1 60 60 GLU CA C 13 58.880 0.000 . . . . . . . 60 E CA . 51108 1 226 . 1 . 1 60 60 GLU CB C 13 28.990 0.000 . . . . . . . 60 E CB . 51108 1 227 . 1 . 1 61 61 ARG H H 1 7.923 0.000 . . . . . . . 61 R H . 51108 1 228 . 1 . 1 61 61 ARG C C 13 179.687 0.000 . . . . . . . 61 R C . 51108 1 229 . 1 . 1 61 61 ARG CA C 13 59.162 0.000 . . . . . . . 61 R CA . 51108 1 230 . 1 . 1 61 61 ARG CB C 13 29.204 0.000 . . . . . . . 61 R CB . 51108 1 231 . 1 . 1 61 61 ARG N N 15 119.956 0.000 . . . . . . . 61 R N . 51108 1 232 . 1 . 1 62 62 ARG H H 1 8.486 0.000 . . . . . . . 62 R H . 51108 1 233 . 1 . 1 62 62 ARG C C 13 177.222 0.000 . . . . . . . 62 R C . 51108 1 234 . 1 . 1 62 62 ARG CA C 13 58.755 0.000 . . . . . . . 62 R CA . 51108 1 235 . 1 . 1 62 62 ARG CB C 13 29.025 0.000 . . . . . . . 62 R CB . 51108 1 236 . 1 . 1 62 62 ARG N N 15 120.346 0.000 . . . . . . . 62 R N . 51108 1 237 . 1 . 1 63 63 ALA H H 1 7.722 0.000 . . . . . . . 63 A H . 51108 1 238 . 1 . 1 63 63 ALA C C 13 180.659 0.000 . . . . . . . 63 A C . 51108 1 239 . 1 . 1 63 63 ALA CA C 13 54.673 0.000 . . . . . . . 63 A CA . 51108 1 240 . 1 . 1 63 63 ALA CB C 13 17.327 0.000 . . . . . . . 63 A CB . 51108 1 241 . 1 . 1 63 63 ALA N N 15 122.054 0.000 . . . . . . . 63 A N . 51108 1 242 . 1 . 1 64 64 MET H H 1 7.818 0.000 . . . . . . . 64 M H . 51108 1 243 . 1 . 1 64 64 MET C C 13 177.788 0.000 . . . . . . . 64 M C . 51108 1 244 . 1 . 1 64 64 MET CA C 13 57.976 0.000 . . . . . . . 64 M CA . 51108 1 245 . 1 . 1 64 64 MET CB C 13 31.897 0.000 . . . . . . . 64 M CB . 51108 1 246 . 1 . 1 64 64 MET N N 15 115.507 0.000 . . . . . . . 64 M N . 51108 1 247 . 1 . 1 65 65 HIS H H 1 7.747 0.000 . . . . . . . 65 H H . 51108 1 248 . 1 . 1 65 65 HIS C C 13 176.073 0.000 . . . . . . . 65 H C . 51108 1 249 . 1 . 1 65 65 HIS CA C 13 59.856 0.000 . . . . . . . 65 H CA . 51108 1 250 . 1 . 1 65 65 HIS CB C 13 30.221 0.000 . . . . . . . 65 H CB . 51108 1 251 . 1 . 1 65 65 HIS N N 15 120.451 0.000 . . . . . . . 65 H N . 51108 1 252 . 1 . 1 66 66 ASP H H 1 8.074 0.000 . . . . . . . 66 D H . 51108 1 253 . 1 . 1 66 66 ASP C C 13 177.891 0.000 . . . . . . . 66 D C . 51108 1 254 . 1 . 1 66 66 ASP CA C 13 56.316 0.000 . . . . . . . 66 D CA . 51108 1 255 . 1 . 1 66 66 ASP CB C 13 40.154 0.000 . . . . . . . 66 D CB . 51108 1 256 . 1 . 1 66 66 ASP N N 15 116.751 0.000 . . . . . . . 66 D N . 51108 1 257 . 1 . 1 67 67 ILE H H 1 7.046 0.000 . . . . . . . 67 I H . 51108 1 258 . 1 . 1 67 67 ILE C C 13 177.332 0.000 . . . . . . . 67 I C . 51108 1 259 . 1 . 1 67 67 ILE CA C 13 62.617 0.000 . . . . . . . 67 I CA . 51108 1 260 . 1 . 1 67 67 ILE CB C 13 37.641 0.000 . . . . . . . 67 I CB . 51108 1 261 . 1 . 1 67 67 ILE N N 15 117.949 0.000 . . . . . . . 67 I N . 51108 1 262 . 1 . 1 68 68 ILE H H 1 7.403 0.000 . . . . . . . 68 I H . 51108 1 263 . 1 . 1 68 68 ILE C C 13 175.904 0.000 . . . . . . . 68 I C . 51108 1 264 . 1 . 1 68 68 ILE CA C 13 65.005 0.000 . . . . . . . 68 I CA . 51108 1 265 . 1 . 1 68 68 ILE CB C 13 37.701 0.000 . . . . . . . 68 I CB . 51108 1 266 . 1 . 1 68 68 ILE N N 15 119.207 0.000 . . . . . . . 68 I N . 51108 1 267 . 1 . 1 69 69 ALA H H 1 8.152 0.000 . . . . . . . 69 A H . 51108 1 268 . 1 . 1 69 69 ALA C C 13 175.845 0.000 . . . . . . . 69 A C . 51108 1 269 . 1 . 1 69 69 ALA CA C 13 48.999 0.000 . . . . . . . 69 A CA . 51108 1 270 . 1 . 1 69 69 ALA CB C 13 15.801 0.000 . . . . . . . 69 A CB . 51108 1 271 . 1 . 1 69 69 ALA N N 15 123.821 0.000 . . . . . . . 69 A N . 51108 1 272 . 1 . 1 70 70 SER H H 1 7.031 0.000 . . . . . . . 70 S H . 51108 1 273 . 1 . 1 70 70 SER C C 13 174.609 0.000 . . . . . . . 70 S C . 51108 1 274 . 1 . 1 70 70 SER CA C 13 55.893 0.000 . . . . . . . 70 S CA . 51108 1 275 . 1 . 1 70 70 SER CB C 13 65.314 0.000 . . . . . . . 70 S CB . 51108 1 276 . 1 . 1 70 70 SER N N 15 114.848 0.000 . . . . . . . 70 S N . 51108 1 277 . 1 . 1 71 71 ASP H H 1 8.838 0.000 . . . . . . . 71 D H . 51108 1 278 . 1 . 1 71 71 ASP C C 13 176.117 0.000 . . . . . . . 71 D C . 51108 1 279 . 1 . 1 71 71 ASP CA C 13 56.282 0.000 . . . . . . . 71 D CA . 51108 1 280 . 1 . 1 71 71 ASP CB C 13 39.795 0.000 . . . . . . . 71 D CB . 51108 1 281 . 1 . 1 71 71 ASP N N 15 127.117 0.000 . . . . . . . 71 D N . 51108 1 282 . 1 . 1 72 72 THR H H 1 7.598 0.000 . . . . . . . 72 T H . 51108 1 283 . 1 . 1 72 72 THR C C 13 173.284 0.000 . . . . . . . 72 T C . 51108 1 284 . 1 . 1 72 72 THR CA C 13 59.664 0.000 . . . . . . . 72 T CA . 51108 1 285 . 1 . 1 72 72 THR CB C 13 70.729 0.000 . . . . . . . 72 T CB . 51108 1 286 . 1 . 1 72 72 THR N N 15 110.909 0.000 . . . . . . . 72 T N . 51108 1 287 . 1 . 1 73 73 PHE H H 1 8.847 0.000 . . . . . . . 73 F H . 51108 1 288 . 1 . 1 73 73 PHE C C 13 173.858 0.000 . . . . . . . 73 F C . 51108 1 289 . 1 . 1 73 73 PHE CA C 13 57.298 0.000 . . . . . . . 73 F CA . 51108 1 290 . 1 . 1 73 73 PHE CB C 13 38.359 0.000 . . . . . . . 73 F CB . 51108 1 291 . 1 . 1 73 73 PHE N N 15 126.128 0.000 . . . . . . . 73 F N . 51108 1 292 . 1 . 1 74 74 ASP H H 1 8.140 0.000 . . . . . . . 74 D H . 51108 1 293 . 1 . 1 74 74 ASP C C 13 174.344 0.000 . . . . . . . 74 D C . 51108 1 294 . 1 . 1 74 74 ASP CA C 13 51.438 0.000 . . . . . . . 74 D CA . 51108 1 295 . 1 . 1 74 74 ASP CB C 13 39.944 0.000 . . . . . . . 74 D CB . 51108 1 296 . 1 . 1 74 74 ASP N N 15 130.742 0.000 . . . . . . . 74 D N . 51108 1 297 . 1 . 1 75 75 LYS H H 1 7.941 0.000 . . . . . . . 75 K H . 51108 1 298 . 1 . 1 75 75 LYS C C 13 177.656 0.000 . . . . . . . 75 K C . 51108 1 299 . 1 . 1 75 75 LYS CA C 13 59.077 0.000 . . . . . . . 75 K CA . 51108 1 300 . 1 . 1 75 75 LYS CB C 13 32.196 0.000 . . . . . . . 75 K CB . 51108 1 301 . 1 . 1 75 75 LYS N N 15 125.709 0.000 . . . . . . . 75 K N . 51108 1 302 . 1 . 1 76 76 VAL H H 1 7.602 0.000 . . . . . . . 76 V H . 51108 1 303 . 1 . 1 76 76 VAL C C 13 179.606 0.000 . . . . . . . 76 V C . 51108 1 304 . 1 . 1 76 76 VAL CA C 13 65.547 0.000 . . . . . . . 76 V CA . 51108 1 305 . 1 . 1 76 76 VAL CB C 13 30.461 0.000 . . . . . . . 76 V CB . 51108 1 306 . 1 . 1 76 76 VAL N N 15 119.777 0.000 . . . . . . . 76 V N . 51108 1 307 . 1 . 1 77 77 LYS H H 1 7.469 0.000 . . . . . . . 77 K H . 51108 1 308 . 1 . 1 77 77 LYS C C 13 179.805 0.000 . . . . . . . 77 K C . 51108 1 309 . 1 . 1 77 77 LYS CA C 13 58.670 0.000 . . . . . . . 77 K CA . 51108 1 310 . 1 . 1 77 77 LYS CB C 13 31.927 0.000 . . . . . . . 77 K CB . 51108 1 311 . 1 . 1 77 77 LYS N N 15 122.458 0.000 . . . . . . . 77 K N . 51108 1 312 . 1 . 1 78 78 ALA H H 1 8.142 0.000 . . . . . . . 78 A H . 51108 1 313 . 1 . 1 78 78 ALA C C 13 179.017 0.000 . . . . . . . 78 A C . 51108 1 314 . 1 . 1 78 78 ALA CA C 13 55.300 0.000 . . . . . . . 78 A CA . 51108 1 315 . 1 . 1 78 78 ALA CB C 13 18.374 0.000 . . . . . . . 78 A CB . 51108 1 316 . 1 . 1 78 78 ALA N N 15 122.218 0.000 . . . . . . . 78 A N . 51108 1 317 . 1 . 1 79 79 GLU H H 1 8.570 0.000 . . . . . . . 79 E H . 51108 1 318 . 1 . 1 79 79 GLU C C 13 179.378 0.000 . . . . . . . 79 E C . 51108 1 319 . 1 . 1 79 79 GLU CA C 13 60.008 0.000 . . . . . . . 79 E CA . 51108 1 320 . 1 . 1 79 79 GLU CB C 13 28.905 0.000 . . . . . . . 79 E CB . 51108 1 321 . 1 . 1 79 79 GLU N N 15 117.590 0.000 . . . . . . . 79 E N . 51108 1 322 . 1 . 1 80 80 ALA H H 1 7.746 0.000 . . . . . . . 80 A H . 51108 1 323 . 1 . 1 80 80 ALA C C 13 180.512 0.000 . . . . . . . 80 A C . 51108 1 324 . 1 . 1 80 80 ALA CA C 13 54.453 0.000 . . . . . . . 80 A CA . 51108 1 325 . 1 . 1 80 80 ALA CB C 13 17.207 0.000 . . . . . . . 80 A CB . 51108 1 326 . 1 . 1 80 80 ALA N N 15 122.504 0.000 . . . . . . . 80 A N . 51108 1 327 . 1 . 1 81 81 GLN H H 1 7.926 0.000 . . . . . . . 81 Q H . 51108 1 328 . 1 . 1 81 81 GLN C C 13 178.620 0.000 . . . . . . . 81 Q C . 51108 1 329 . 1 . 1 81 81 GLN CA C 13 57.536 0.000 . . . . . . . 81 Q CA . 51108 1 330 . 1 . 1 81 81 GLN CB C 13 26.960 0.000 . . . . . . . 81 Q CB . 51108 1 331 . 1 . 1 81 81 GLN N N 15 120.166 0.000 . . . . . . . 81 Q N . 51108 1 332 . 1 . 1 82 82 ILE H H 1 8.353 0.000 . . . . . . . 82 I H . 51108 1 333 . 1 . 1 82 82 ILE C C 13 178.311 0.000 . . . . . . . 82 I C . 51108 1 334 . 1 . 1 82 82 ILE CA C 13 64.702 0.000 . . . . . . . 82 I CA . 51108 1 335 . 1 . 1 82 82 ILE CB C 13 37.551 0.000 . . . . . . . 82 I CB . 51108 1 336 . 1 . 1 82 82 ILE N N 15 121.125 0.000 . . . . . . . 82 I N . 51108 1 337 . 1 . 1 83 83 ALA H H 1 8.008 0.000 . . . . . . . 83 A H . 51108 1 338 . 1 . 1 83 83 ALA C C 13 180.306 0.000 . . . . . . . 83 A C . 51108 1 339 . 1 . 1 83 83 ALA CA C 13 54.504 0.000 . . . . . . . 83 A CA . 51108 1 340 . 1 . 1 83 83 ALA CB C 13 17.417 0.000 . . . . . . . 83 A CB . 51108 1 341 . 1 . 1 83 83 ALA N N 15 122.263 0.000 . . . . . . . 83 A N . 51108 1 342 . 1 . 1 84 84 LYS H H 1 7.446 0.000 . . . . . . . 84 K H . 51108 1 343 . 1 . 1 84 84 LYS CA C 13 58.770 0.000 . . . . . . . 84 K CA . 51108 1 344 . 1 . 1 84 84 LYS CB C 13 31.478 0.000 . . . . . . . 84 K CB . 51108 1 345 . 1 . 1 84 84 LYS N N 15 119.222 0.000 . . . . . . . 84 K N . 51108 1 346 . 1 . 1 87 87 GLU C C 13 179.577 0.000 . . . . . . . 87 E C . 51108 1 347 . 1 . 1 87 87 GLU CA C 13 59.416 0.000 . . . . . . . 87 E CA . 51108 1 348 . 1 . 1 87 87 GLU CB C 13 28.247 0.000 . . . . . . . 87 E CB . 51108 1 349 . 1 . 1 88 88 GLN H H 1 7.827 0.000 . . . . . . . 88 Q H . 51108 1 350 . 1 . 1 88 88 GLN C C 13 178.046 0.000 . . . . . . . 88 Q C . 51108 1 351 . 1 . 1 88 88 GLN CA C 13 58.281 0.000 . . . . . . . 88 Q CA . 51108 1 352 . 1 . 1 88 88 GLN CB C 13 27.798 0.000 . . . . . . . 88 Q CB . 51108 1 353 . 1 . 1 88 88 GLN N N 15 120.031 0.000 . . . . . . . 88 Q N . 51108 1 354 . 1 . 1 89 89 ARG H H 1 8.167 0.000 . . . . . . . 89 R H . 51108 1 355 . 1 . 1 89 89 ARG C C 13 179.643 0.000 . . . . . . . 89 R C . 51108 1 356 . 1 . 1 89 89 ARG CA C 13 59.382 0.000 . . . . . . . 89 R CA . 51108 1 357 . 1 . 1 89 89 ARG CB C 13 29.414 0.000 . . . . . . . 89 R CB . 51108 1 358 . 1 . 1 89 89 ARG N N 15 120.930 0.000 . . . . . . . 89 R N . 51108 1 359 . 1 . 1 90 90 LYS H H 1 8.401 0.000 . . . . . . . 90 K H . 51108 1 360 . 1 . 1 90 90 LYS C C 13 178.502 0.000 . . . . . . . 90 K C . 51108 1 361 . 1 . 1 90 90 LYS CA C 13 60.093 0.000 . . . . . . . 90 K CA . 51108 1 362 . 1 . 1 90 90 LYS CB C 13 31.089 0.000 . . . . . . . 90 K CB . 51108 1 363 . 1 . 1 90 90 LYS N N 15 120.166 0.000 . . . . . . . 90 K N . 51108 1 364 . 1 . 1 91 91 ALA H H 1 7.715 0.000 . . . . . . . 91 A H . 51108 1 365 . 1 . 1 91 91 ALA C C 13 181.218 0.000 . . . . . . . 91 A C . 51108 1 366 . 1 . 1 91 91 ALA CA C 13 54.707 0.000 . . . . . . . 91 A CA . 51108 1 367 . 1 . 1 91 91 ALA CB C 13 17.327 0.000 . . . . . . . 91 A CB . 51108 1 368 . 1 . 1 91 91 ALA N N 15 121.937 0.000 . . . . . . . 91 A N . 51108 1 369 . 1 . 1 92 92 ASN H H 1 8.380 0.000 . . . . . . . 92 N H . 51108 1 370 . 1 . 1 92 92 ASN C C 13 178.340 0.000 . . . . . . . 92 N C . 51108 1 371 . 1 . 1 92 92 ASN CA C 13 55.452 0.000 . . . . . . . 92 N CA . 51108 1 372 . 1 . 1 92 92 ASN CB C 13 37.581 0.000 . . . . . . . 92 N CB . 51108 1 373 . 1 . 1 92 92 ASN N N 15 118.953 0.000 . . . . . . . 92 N N . 51108 1 374 . 1 . 1 93 93 MET H H 1 8.495 0.000 . . . . . . . 93 M H . 51108 1 375 . 1 . 1 93 93 MET C C 13 178.407 0.000 . . . . . . . 93 M C . 51108 1 376 . 1 . 1 93 93 MET CA C 13 58.128 0.000 . . . . . . . 93 M CA . 51108 1 377 . 1 . 1 93 93 MET CB C 13 31.986 0.000 . . . . . . . 93 M CB . 51108 1 378 . 1 . 1 93 93 MET N N 15 121.724 0.000 . . . . . . . 93 M N . 51108 1 379 . 1 . 1 94 94 LEU H H 1 8.314 0.000 . . . . . . . 94 L H . 51108 1 380 . 1 . 1 94 94 LEU C C 13 178.797 0.000 . . . . . . . 94 L C . 51108 1 381 . 1 . 1 94 94 LEU CA C 13 58.095 0.000 . . . . . . . 94 L CA . 51108 1 382 . 1 . 1 94 94 LEU CB C 13 40.483 0.000 . . . . . . . 94 L CB . 51108 1 383 . 1 . 1 94 94 LEU N N 15 122.773 0.000 . . . . . . . 94 L N . 51108 1 384 . 1 . 1 95 95 ALA H H 1 7.785 0.000 . . . . . . . 95 A H . 51108 1 385 . 1 . 1 95 95 ALA C C 13 180.710 0.000 . . . . . . . 95 A C . 51108 1 386 . 1 . 1 95 95 ALA CA C 13 54.521 0.000 . . . . . . . 95 A CA . 51108 1 387 . 1 . 1 95 95 ALA CB C 13 17.716 0.000 . . . . . . . 95 A CB . 51108 1 388 . 1 . 1 95 95 ALA N N 15 121.155 0.000 . . . . . . . 95 A N . 51108 1 389 . 1 . 1 96 96 HIS H H 1 8.165 0.000 . . . . . . . 96 H H . 51108 1 390 . 1 . 1 96 96 HIS C C 13 177.788 0.000 . . . . . . . 96 H C . 51108 1 391 . 1 . 1 96 96 HIS CA C 13 59.619 0.000 . . . . . . . 96 H CA . 51108 1 392 . 1 . 1 96 96 HIS CB C 13 30.311 0.000 . . . . . . . 96 H CB . 51108 1 393 . 1 . 1 96 96 HIS N N 15 120.511 0.000 . . . . . . . 96 H N . 51108 1 394 . 1 . 1 97 97 MET H H 1 8.422 0.000 . . . . . . . 97 M H . 51108 1 395 . 1 . 1 97 97 MET C C 13 177.361 0.000 . . . . . . . 97 M C . 51108 1 396 . 1 . 1 97 97 MET CA C 13 59.636 0.000 . . . . . . . 97 M CA . 51108 1 397 . 1 . 1 97 97 MET CB C 13 32.914 0.000 . . . . . . . 97 M CB . 51108 1 398 . 1 . 1 97 97 MET N N 15 118.683 0.000 . . . . . . . 97 M N . 51108 1 399 . 1 . 1 98 98 GLU H H 1 8.256 0.000 . . . . . . . 98 E H . 51108 1 400 . 1 . 1 98 98 GLU C C 13 179.150 0.000 . . . . . . . 98 E C . 51108 1 401 . 1 . 1 98 98 GLU CA C 13 59.128 0.000 . . . . . . . 98 E CA . 51108 1 402 . 1 . 1 98 98 GLU CB C 13 28.696 0.000 . . . . . . . 98 E CB . 51108 1 403 . 1 . 1 98 98 GLU N N 15 120.133 0.000 . . . . . . . 98 E N . 51108 1 404 . 1 . 1 99 99 THR H H 1 8.058 0.000 . . . . . . . 99 T H . 51108 1 405 . 1 . 1 99 99 THR C C 13 175.955 0.000 . . . . . . . 99 T C . 51108 1 406 . 1 . 1 99 99 THR CA C 13 66.839 0.005 . . . . . . . 99 T CA . 51108 1 407 . 1 . 1 99 99 THR CB C 13 67.917 0.000 . . . . . . . 99 T CB . 51108 1 408 . 1 . 1 99 99 THR N N 15 117.485 0.000 . . . . . . . 99 T N . 51108 1 409 . 1 . 1 100 100 GLN H H 1 8.088 0.000 . . . . . . . 100 Q H . 51108 1 410 . 1 . 1 100 100 GLN C C 13 178.039 0.000 . . . . . . . 100 Q C . 51108 1 411 . 1 . 1 100 100 GLN CA C 13 58.382 0.000 . . . . . . . 100 Q CA . 51108 1 412 . 1 . 1 100 100 GLN CB C 13 28.217 0.000 . . . . . . . 100 Q CB . 51108 1 413 . 1 . 1 100 100 GLN N N 15 119.088 0.000 . . . . . . . 100 Q N . 51108 1 414 . 1 . 1 101 101 ASN H H 1 8.100 0.000 . . . . . . . 101 N H . 51108 1 415 . 1 . 1 101 101 ASN C C 13 177.442 0.000 . . . . . . . 101 N C . 51108 1 416 . 1 . 1 101 101 ASN CA C 13 56.706 0.000 . . . . . . . 101 N CA . 51108 1 417 . 1 . 1 101 101 ASN CB C 13 40.692 0.000 . . . . . . . 101 N CB . 51108 1 418 . 1 . 1 101 101 ASN N N 15 119.312 0.000 . . . . . . . 101 N N . 51108 1 419 . 1 . 1 102 102 LYS H H 1 8.153 0.000 . . . . . . . 102 K H . 51108 1 420 . 1 . 1 102 102 LYS C C 13 179.702 0.000 . . . . . . . 102 K C . 51108 1 421 . 1 . 1 102 102 LYS CA C 13 59.771 0.000 . . . . . . . 102 K CA . 51108 1 422 . 1 . 1 102 102 LYS CB C 13 31.956 0.000 . . . . . . . 102 K CB . 51108 1 423 . 1 . 1 102 102 LYS N N 15 122.218 0.000 . . . . . . . 102 K N . 51108 1 424 . 1 . 1 103 103 ILE H H 1 7.723 0.000 . . . . . . . 103 I H . 51108 1 425 . 1 . 1 103 103 ILE C C 13 177.317 0.000 . . . . . . . 103 I C . 51108 1 426 . 1 . 1 103 103 ILE CA C 13 65.005 0.000 . . . . . . . 103 I CA . 51108 1 427 . 1 . 1 103 103 ILE CB C 13 36.623 0.000 . . . . . . . 103 I CB . 51108 1 428 . 1 . 1 103 103 ILE N N 15 119.597 0.000 . . . . . . . 103 I N . 51108 1 429 . 1 . 1 104 104 TYR H H 1 8.195 0.000 . . . . . . . 104 Y H . 51108 1 430 . 1 . 1 104 104 TYR C C 13 175.985 0.000 . . . . . . . 104 Y C . 51108 1 431 . 1 . 1 104 104 TYR CA C 13 60.754 0.000 . . . . . . . 104 Y CA . 51108 1 432 . 1 . 1 104 104 TYR CB C 13 37.581 0.000 . . . . . . . 104 Y CB . 51108 1 433 . 1 . 1 104 104 TYR N N 15 120.975 0.000 . . . . . . . 104 Y N . 51108 1 434 . 1 . 1 105 105 ASN H H 1 7.246 0.000 . . . . . . . 105 N H . 51108 1 435 . 1 . 1 105 105 ASN C C 13 176.618 0.000 . . . . . . . 105 N C . 51108 1 436 . 1 . 1 105 105 ASN CA C 13 55.401 0.000 . . . . . . . 105 N CA . 51108 1 437 . 1 . 1 105 105 ASN CB C 13 39.825 0.000 . . . . . . . 105 N CB . 51108 1 438 . 1 . 1 105 105 ASN N N 15 110.115 0.000 . . . . . . . 105 N N . 51108 1 439 . 1 . 1 106 106 ILE H H 1 7.735 0.000 . . . . . . . 106 I H . 51108 1 440 . 1 . 1 106 106 ILE C C 13 176.743 0.000 . . . . . . . 106 I C . 51108 1 441 . 1 . 1 106 106 ILE CA C 13 60.805 0.000 . . . . . . . 106 I CA . 51108 1 442 . 1 . 1 106 106 ILE CB C 13 36.953 0.000 . . . . . . . 106 I CB . 51108 1 443 . 1 . 1 106 106 ILE N N 15 117.964 0.000 . . . . . . . 106 I N . 51108 1 444 . 1 . 1 107 107 LEU H H 1 7.025 0.000 . . . . . . . 107 L H . 51108 1 445 . 1 . 1 107 107 LEU C C 13 177.472 0.000 . . . . . . . 107 L C . 51108 1 446 . 1 . 1 107 107 LEU CA C 13 53.775 0.000 . . . . . . . 107 L CA . 51108 1 447 . 1 . 1 107 107 LEU CB C 13 39.825 0.000 . . . . . . . 107 L CB . 51108 1 448 . 1 . 1 107 107 LEU N N 15 122.563 0.000 . . . . . . . 107 L N . 51108 1 449 . 1 . 1 108 108 THR H H 1 8.965 0.000 . . . . . . . 108 T H . 51108 1 450 . 1 . 1 108 108 THR CA C 13 59.987 0.000 . . . . . . . 108 T CA . 51108 1 451 . 1 . 1 108 108 THR CB C 13 67.558 0.000 . . . . . . . 108 T CB . 51108 1 452 . 1 . 1 108 108 THR N N 15 113.318 0.000 . . . . . . . 108 T N . 51108 1 453 . 1 . 1 109 109 PRO C C 13 179.724 0.000 . . . . . . . 109 P C . 51108 1 454 . 1 . 1 109 109 PRO CA C 13 66.174 0.000 . . . . . . . 109 P CA . 51108 1 455 . 1 . 1 109 109 PRO CB C 13 30.700 0.000 . . . . . . . 109 P CB . 51108 1 456 . 1 . 1 110 110 GLU H H 1 8.552 0.000 . . . . . . . 110 E H . 51108 1 457 . 1 . 1 110 110 GLU C C 13 179.695 0.000 . . . . . . . 110 E C . 51108 1 458 . 1 . 1 110 110 GLU CA C 13 59.500 0.000 . . . . . . . 110 E CA . 51108 1 459 . 1 . 1 110 110 GLU CB C 13 28.576 0.000 . . . . . . . 110 E CB . 51108 1 460 . 1 . 1 110 110 GLU N N 15 117.590 0.000 . . . . . . . 110 E N . 51108 1 461 . 1 . 1 111 111 GLN H H 1 7.623 0.000 . . . . . . . 111 Q H . 51108 1 462 . 1 . 1 111 111 GLN C C 13 179.047 0.000 . . . . . . . 111 Q C . 51108 1 463 . 1 . 1 111 111 GLN CA C 13 57.874 0.000 . . . . . . . 111 Q CA . 51108 1 464 . 1 . 1 111 111 GLN CB C 13 29.443 0.000 . . . . . . . 111 Q CB . 51108 1 465 . 1 . 1 111 111 GLN N N 15 121.080 0.000 . . . . . . . 111 Q N . 51108 1 466 . 1 . 1 112 112 LYS H H 1 8.881 0.000 . . . . . . . 112 K H . 51108 1 467 . 1 . 1 112 112 LYS C C 13 179.047 0.000 . . . . . . . 112 K C . 51108 1 468 . 1 . 1 112 112 LYS CA C 13 60.534 0.000 . . . . . . . 112 K CA . 51108 1 469 . 1 . 1 112 112 LYS CB C 13 31.986 0.000 . . . . . . . 112 K CB . 51108 1 470 . 1 . 1 112 112 LYS N N 15 121.320 0.000 . . . . . . . 112 K N . 51108 1 471 . 1 . 1 113 113 LYS H H 1 7.589 0.000 . . . . . . . 113 K H . 51108 1 472 . 1 . 1 113 113 LYS C C 13 179.982 0.000 . . . . . . . 113 K C . 51108 1 473 . 1 . 1 113 113 LYS CA C 13 59.365 0.000 . . . . . . . 113 K CA . 51108 1 474 . 1 . 1 113 113 LYS CB C 13 31.388 0.000 . . . . . . . 113 K CB . 51108 1 475 . 1 . 1 113 113 LYS N N 15 118.833 0.000 . . . . . . . 113 K N . 51108 1 476 . 1 . 1 114 114 GLN H H 1 7.588 0.000 . . . . . . . 114 Q H . 51108 1 477 . 1 . 1 114 114 GLN C C 13 177.560 0.000 . . . . . . . 114 Q C . 51108 1 478 . 1 . 1 114 114 GLN CA C 13 57.908 0.000 . . . . . . . 114 Q CA . 51108 1 479 . 1 . 1 114 114 GLN CB C 13 27.798 0.000 . . . . . . . 114 Q CB . 51108 1 480 . 1 . 1 114 114 GLN N N 15 121.080 0.000 . . . . . . . 114 Q N . 51108 1 481 . 1 . 1 115 115 PHE H H 1 9.042 0.000 . . . . . . . 115 F H . 51108 1 482 . 1 . 1 115 115 PHE C C 13 178.348 0.000 . . . . . . . 115 F C . 51108 1 483 . 1 . 1 115 115 PHE CA C 13 61.262 0.000 . . . . . . . 115 F CA . 51108 1 484 . 1 . 1 115 115 PHE CB C 13 39.107 0.000 . . . . . . . 115 F CB . 51108 1 485 . 1 . 1 115 115 PHE N N 15 122.997 0.000 . . . . . . . 115 F N . 51108 1 486 . 1 . 1 116 116 ASN H H 1 8.577 0.000 . . . . . . . 116 N H . 51108 1 487 . 1 . 1 116 116 ASN C C 13 177.575 0.000 . . . . . . . 116 N C . 51108 1 488 . 1 . 1 116 116 ASN CA C 13 56.570 0.000 . . . . . . . 116 N CA . 51108 1 489 . 1 . 1 116 116 ASN CB C 13 38.119 0.000 . . . . . . . 116 N CB . 51108 1 490 . 1 . 1 116 116 ASN N N 15 118.159 0.000 . . . . . . . 116 N N . 51108 1 491 . 1 . 1 117 117 ALA H H 1 8.204 0.000 . . . . . . . 117 A H . 51108 1 492 . 1 . 1 117 117 ALA C C 13 180.313 0.000 . . . . . . . 117 A C . 51108 1 493 . 1 . 1 117 117 ALA CA C 13 54.588 0.000 . . . . . . . 117 A CA . 51108 1 494 . 1 . 1 117 117 ALA CB C 13 17.327 0.000 . . . . . . . 117 A CB . 51108 1 495 . 1 . 1 117 117 ALA N N 15 124.525 0.000 . . . . . . . 117 A N . 51108 1 496 . 1 . 1 118 118 ASN H H 1 8.414 0.000 . . . . . . . 118 N H . 51108 1 497 . 1 . 1 118 118 ASN C C 13 177.229 0.000 . . . . . . . 118 N C . 51108 1 498 . 1 . 1 118 118 ASN CA C 13 54.538 0.000 . . . . . . . 118 N CA . 51108 1 499 . 1 . 1 118 118 ASN CB C 13 37.132 0.000 . . . . . . . 118 N CB . 51108 1 500 . 1 . 1 118 118 ASN N N 15 118.144 0.000 . . . . . . . 118 N N . 51108 1 501 . 1 . 1 119 119 PHE H H 1 7.499 0.000 . . . . . . . 119 F H . 51108 1 502 . 1 . 1 119 119 PHE C C 13 176.868 0.000 . . . . . . . 119 F C . 51108 1 503 . 1 . 1 119 119 PHE CA C 13 60.686 0.000 . . . . . . . 119 F CA . 51108 1 504 . 1 . 1 119 119 PHE CB C 13 38.119 0.000 . . . . . . . 119 F CB . 51108 1 505 . 1 . 1 119 119 PHE N N 15 121.305 0.000 . . . . . . . 119 F N . 51108 1 506 . 1 . 1 120 120 GLU H H 1 7.689 0.000 . . . . . . . 120 E H . 51108 1 507 . 1 . 1 120 120 GLU C C 13 178.348 0.000 . . . . . . . 120 E C . 51108 1 508 . 1 . 1 120 120 GLU CA C 13 57.756 0.000 . . . . . . . 120 E CA . 51108 1 509 . 1 . 1 120 120 GLU CB C 13 28.725 0.000 . . . . . . . 120 E CB . 51108 1 510 . 1 . 1 120 120 GLU N N 15 117.754 0.000 . . . . . . . 120 E N . 51108 1 511 . 1 . 1 121 121 LYS H H 1 7.529 0.000 . . . . . . . 121 K H . 51108 1 512 . 1 . 1 121 121 LYS C C 13 177.295 0.000 . . . . . . . 121 K C . 51108 1 513 . 1 . 1 121 121 LYS CA C 13 57.061 0.000 . . . . . . . 121 K CA . 51108 1 514 . 1 . 1 121 121 LYS CB C 13 31.747 0.000 . . . . . . . 121 K CB . 51108 1 515 . 1 . 1 121 121 LYS N N 15 118.069 0.000 . . . . . . . 121 K N . 51108 1 516 . 1 . 1 122 122 ARG H H 1 7.404 0.000 . . . . . . . 122 R H . 51108 1 517 . 1 . 1 122 122 ARG C C 13 176.243 0.000 . . . . . . . 122 R C . 51108 1 518 . 1 . 1 122 122 ARG CA C 13 55.893 0.000 . . . . . . . 122 R CA . 51108 1 519 . 1 . 1 122 122 ARG CB C 13 29.414 0.000 . . . . . . . 122 R CB . 51108 1 520 . 1 . 1 122 122 ARG N N 15 118.758 0.000 . . . . . . . 122 R N . 51108 1 521 . 1 . 1 123 123 LEU H H 1 7.538 0.000 . . . . . . . 123 L H . 51108 1 522 . 1 . 1 123 123 LEU C C 13 176.353 0.000 . . . . . . . 123 L C . 51108 1 523 . 1 . 1 123 123 LEU CA C 13 54.944 0.000 . . . . . . . 123 L CA . 51108 1 524 . 1 . 1 123 123 LEU CB C 13 40.842 0.000 . . . . . . . 123 L CB . 51108 1 525 . 1 . 1 123 123 LEU N N 15 122.383 0.000 . . . . . . . 123 L N . 51108 1 526 . 1 . 1 124 124 THR H H 1 7.289 0.000 . . . . . . . 124 T H . 51108 1 527 . 1 . 1 124 124 THR CA C 13 62.545 0.000 . . . . . . . 124 T CA . 51108 1 528 . 1 . 1 124 124 THR CB C 13 70.370 0.000 . . . . . . . 124 T CB . 51108 1 529 . 1 . 1 124 124 THR N N 15 118.998 0.000 . . . . . . . 124 T N . 51108 1 stop_ save_