data_25140 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25140 _Entry.Title ; Backbone chemical shift assingment of apo EL_LovR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-11 _Entry.Accession_date 2014-08-11 _Entry.Last_release_date 2016-06-30 _Entry.Original_release_date 2016-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Victor Ocasio . J. . . 25140 2 Fernando Correa . . . . 25140 3 Kevin Gardner . H. . . 25140 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25140 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 25140 '15N chemical shifts' 68 25140 '1H chemical shifts' 372 25140 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 . . 2016-06-30 . original BMRB . 25140 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 24141 'El_LovR (Mg complex)' 25140 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25140 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25629646 _Citation.Full_citation . _Citation.Title ; Ligand-induced folding of a two-component signaling receiver domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 6 _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 1353 _Citation.Page_last 1363 _Citation.Year 2015 _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 Victor Ocasio . J. . . 25140 1 2 Fernando Correa . . . . 25140 1 3 Kevin Gardner . H. . . 25140 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25140 _Assembly.ID 1 _Assembly.Name 'apo EL_LovR' _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 EL_LovR 1 $entity A . yes native no no . . . 25140 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25140 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EL_LovR _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 ; GAMGMPKVLVLEDEPLIAMN LQYAFEDEGAEVVVAATCEQ ALKSLADNPIDVAVLDVNLG PKSHCGPVADALKQRAIPFI LHTGDLDRHGELLRKIDAPV MAKPADTSDVAKRALEMCGG DKEPA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 125 _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 . GLY . 25140 1 2 . ALA . 25140 1 3 . MET . 25140 1 4 . GLY . 25140 1 5 . MET . 25140 1 6 . PRO . 25140 1 7 . LYS . 25140 1 8 . VAL . 25140 1 9 . LEU . 25140 1 10 . VAL . 25140 1 11 . LEU . 25140 1 12 . GLU . 25140 1 13 . ASP . 25140 1 14 . GLU . 25140 1 15 . PRO . 25140 1 16 . LEU . 25140 1 17 . ILE . 25140 1 18 . ALA . 25140 1 19 . MET . 25140 1 20 . ASN . 25140 1 21 . LEU . 25140 1 22 . GLN . 25140 1 23 . TYR . 25140 1 24 . ALA . 25140 1 25 . PHE . 25140 1 26 . GLU . 25140 1 27 . ASP . 25140 1 28 . GLU . 25140 1 29 . GLY . 25140 1 30 . ALA . 25140 1 31 . GLU . 25140 1 32 . VAL . 25140 1 33 . VAL . 25140 1 34 . VAL . 25140 1 35 . ALA . 25140 1 36 . ALA . 25140 1 37 . THR . 25140 1 38 . CYS . 25140 1 39 . GLU . 25140 1 40 . GLN . 25140 1 41 . ALA . 25140 1 42 . LEU . 25140 1 43 . LYS . 25140 1 44 . SER . 25140 1 45 . LEU . 25140 1 46 . ALA . 25140 1 47 . ASP . 25140 1 48 . ASN . 25140 1 49 . PRO . 25140 1 50 . ILE . 25140 1 51 . ASP . 25140 1 52 . VAL . 25140 1 53 . ALA . 25140 1 54 . VAL . 25140 1 55 . LEU . 25140 1 56 . ASP . 25140 1 57 . VAL . 25140 1 58 . ASN . 25140 1 59 . LEU . 25140 1 60 . GLY . 25140 1 61 . PRO . 25140 1 62 . LYS . 25140 1 63 . SER . 25140 1 64 . HIS . 25140 1 65 . CYS . 25140 1 66 . GLY . 25140 1 67 . PRO . 25140 1 68 . VAL . 25140 1 69 . ALA . 25140 1 70 . ASP . 25140 1 71 . ALA . 25140 1 72 . LEU . 25140 1 73 . LYS . 25140 1 74 . GLN . 25140 1 75 . ARG . 25140 1 76 . ALA . 25140 1 77 . ILE . 25140 1 78 . PRO . 25140 1 79 . PHE . 25140 1 80 . ILE . 25140 1 81 . LEU . 25140 1 82 . HIS . 25140 1 83 . THR . 25140 1 84 . GLY . 25140 1 85 . ASP . 25140 1 86 . LEU . 25140 1 87 . ASP . 25140 1 88 . ARG . 25140 1 89 . HIS . 25140 1 90 . GLY . 25140 1 91 . GLU . 25140 1 92 . LEU . 25140 1 93 . LEU . 25140 1 94 . ARG . 25140 1 95 . LYS . 25140 1 96 . ILE . 25140 1 97 . ASP . 25140 1 98 . ALA . 25140 1 99 . PRO . 25140 1 100 . VAL . 25140 1 101 . MET . 25140 1 102 . ALA . 25140 1 103 . LYS . 25140 1 104 . PRO . 25140 1 105 . ALA . 25140 1 106 . ASP . 25140 1 107 . THR . 25140 1 108 . SER . 25140 1 109 . ASP . 25140 1 110 . VAL . 25140 1 111 . ALA . 25140 1 112 . LYS . 25140 1 113 . ARG . 25140 1 114 . ALA . 25140 1 115 . LEU . 25140 1 116 . GLU . 25140 1 117 . MET . 25140 1 118 . CYS . 25140 1 119 . GLY . 25140 1 120 . GLY . 25140 1 121 . ASP . 25140 1 122 . LYS . 25140 1 123 . GLU . 25140 1 124 . PRO . 25140 1 125 . ALA . 25140 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 25140 1 . ALA 2 2 25140 1 . MET 3 3 25140 1 . GLY 4 4 25140 1 . MET 5 5 25140 1 . PRO 6 6 25140 1 . LYS 7 7 25140 1 . VAL 8 8 25140 1 . LEU 9 9 25140 1 . VAL 10 10 25140 1 . LEU 11 11 25140 1 . GLU 12 12 25140 1 . ASP 13 13 25140 1 . GLU 14 14 25140 1 . PRO 15 15 25140 1 . LEU 16 16 25140 1 . ILE 17 17 25140 1 . ALA 18 18 25140 1 . MET 19 19 25140 1 . ASN 20 20 25140 1 . LEU 21 21 25140 1 . GLN 22 22 25140 1 . TYR 23 23 25140 1 . ALA 24 24 25140 1 . PHE 25 25 25140 1 . GLU 26 26 25140 1 . ASP 27 27 25140 1 . GLU 28 28 25140 1 . GLY 29 29 25140 1 . ALA 30 30 25140 1 . GLU 31 31 25140 1 . VAL 32 32 25140 1 . VAL 33 33 25140 1 . VAL 34 34 25140 1 . ALA 35 35 25140 1 . ALA 36 36 25140 1 . THR 37 37 25140 1 . CYS 38 38 25140 1 . GLU 39 39 25140 1 . GLN 40 40 25140 1 . ALA 41 41 25140 1 . LEU 42 42 25140 1 . LYS 43 43 25140 1 . SER 44 44 25140 1 . LEU 45 45 25140 1 . ALA 46 46 25140 1 . ASP 47 47 25140 1 . ASN 48 48 25140 1 . PRO 49 49 25140 1 . ILE 50 50 25140 1 . ASP 51 51 25140 1 . VAL 52 52 25140 1 . ALA 53 53 25140 1 . VAL 54 54 25140 1 . LEU 55 55 25140 1 . ASP 56 56 25140 1 . VAL 57 57 25140 1 . ASN 58 58 25140 1 . LEU 59 59 25140 1 . GLY 60 60 25140 1 . PRO 61 61 25140 1 . LYS 62 62 25140 1 . SER 63 63 25140 1 . HIS 64 64 25140 1 . CYS 65 65 25140 1 . GLY 66 66 25140 1 . PRO 67 67 25140 1 . VAL 68 68 25140 1 . ALA 69 69 25140 1 . ASP 70 70 25140 1 . ALA 71 71 25140 1 . LEU 72 72 25140 1 . LYS 73 73 25140 1 . GLN 74 74 25140 1 . ARG 75 75 25140 1 . ALA 76 76 25140 1 . ILE 77 77 25140 1 . PRO 78 78 25140 1 . PHE 79 79 25140 1 . ILE 80 80 25140 1 . LEU 81 81 25140 1 . HIS 82 82 25140 1 . THR 83 83 25140 1 . GLY 84 84 25140 1 . ASP 85 85 25140 1 . LEU 86 86 25140 1 . ASP 87 87 25140 1 . ARG 88 88 25140 1 . HIS 89 89 25140 1 . GLY 90 90 25140 1 . GLU 91 91 25140 1 . LEU 92 92 25140 1 . LEU 93 93 25140 1 . ARG 94 94 25140 1 . LYS 95 95 25140 1 . ILE 96 96 25140 1 . ASP 97 97 25140 1 . ALA 98 98 25140 1 . PRO 99 99 25140 1 . VAL 100 100 25140 1 . MET 101 101 25140 1 . ALA 102 102 25140 1 . LYS 103 103 25140 1 . PRO 104 104 25140 1 . ALA 105 105 25140 1 . ASP 106 106 25140 1 . THR 107 107 25140 1 . SER 108 108 25140 1 . ASP 109 109 25140 1 . VAL 110 110 25140 1 . ALA 111 111 25140 1 . LYS 112 112 25140 1 . ARG 113 113 25140 1 . ALA 114 114 25140 1 . LEU 115 115 25140 1 . GLU 116 116 25140 1 . MET 117 117 25140 1 . CYS 118 118 25140 1 . GLY 119 119 25140 1 . GLY 120 120 25140 1 . ASP 121 121 25140 1 . LYS 122 122 25140 1 . GLU 123 123 25140 1 . PRO 124 124 25140 1 . ALA 125 125 25140 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 25140 _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 . 39960 organism . 'Erythrobacter litoralis' a-proteobacteria . . Bacteria . Erythrobacter litoralis HTCC2594 . . . . . . . . . . . . 25140 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 25140 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pHis-parallel . . . 25140 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25140 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EL_LovR '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 700 . . uM . . . . 25140 1 2 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25140 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 25140 1 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25140 1 5 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 25140 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25140 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25140 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 25140 _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' 0.025 . M 25140 1 pH 7.5 . pH 25140 1 pressure 1 . atm 25140 1 temperature 298 . K 25140 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25140 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25140 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25140 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25140 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25140 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25140 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25140 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25140 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25140 3 'data analysis' 25140 3 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 25140 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25140 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25140 _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 Varian INOVA . 800 . . . 25140 1 2 spectrometer_2 Varian INOVA . 600 . . . 25140 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 25140 _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 . . . . . . . . . . . . . . . . 25140 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25140 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 25140 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25140 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25140 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25140 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 25140 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 25140 _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 3 '3D HNCACB' . . . 25140 1 4 '3D CBCA(CO)NH' . . . 25140 1 5 '3D HNCO' . . . 25140 1 6 '3D HCCH-TOCSY' . . . 25140 1 7 '3D C(CO)NH' . . . 25140 1 8 '3D H(CCO)NH' . . . 25140 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA CA C 13 52.7929 0.3 . 1 . 8722 . . 2 ALA CA . 25140 1 2 . 1 1 2 2 ALA HA H 1 4.3690 0.03 . 1 . . . . 2 ALA HA . 25140 1 3 . 1 1 2 2 ALA CB C 13 19.4771 0.3 . 1 . 8773 . . 2 ALA CB . 25140 1 4 . 1 1 2 2 ALA HB1 H 1 1.4180 0.03 . 1 . . . . 2 ALA HB1 . 25140 1 5 . 1 1 2 2 ALA HB2 H 1 1.4180 0.03 . 1 . . . . 2 ALA HB1 . 25140 1 6 . 1 1 2 2 ALA HB3 H 1 1.4180 0.03 . 1 . . . . 2 ALA HB1 . 25140 1 7 . 1 1 3 3 MET N N 15 119.3190 0.5 . 1 . 9317 . . 3 MET N . 25140 1 8 . 1 1 3 3 MET H H 1 8.5748 0.03 . 1 . 9315 . . 3 MET H . 25140 1 9 . 1 1 3 3 MET CA C 13 55.6174 0.3 . 1 . 7957 . . 3 MET CA . 25140 1 10 . 1 1 3 3 MET HA H 1 4.4780 0.03 . 1 . . . . 3 MET HA . 25140 1 11 . 1 1 3 3 MET CB C 13 32.8303 0.3 . 1 . 8038 . . 3 MET CB . 25140 1 12 . 1 1 3 3 MET HB3 H 1 1.9840 0.03 . 2 . 62051 . . 3 MET HB3 . 25140 1 13 . 1 1 3 3 MET HG2 H 1 2.5890 0.03 . 2 . . . . 3 MET HG2 . 25140 1 14 . 1 1 3 3 MET HG3 H 1 2.5890 0.03 . 2 . . . . 3 MET HG3 . 25140 1 15 . 1 1 4 4 GLY N N 15 110.2006 0.5 . 1 . 9464 . . 4 GLY N . 25140 1 16 . 1 1 4 4 GLY H H 1 8.4207 0.03 . 1 . 9462 . . 4 GLY H . 25140 1 17 . 1 1 4 4 GLY CA C 13 45.2309 0.3 . 1 . 7807 . . 4 GLY CA . 25140 1 18 . 1 1 4 4 GLY HA2 H 1 3.9690 0.03 . 2 . . . . 4 GLY HA2 . 25140 1 19 . 1 1 4 4 GLY HA3 H 1 3.9690 0.03 . 2 . . . . 4 GLY HA3 . 25140 1 20 . 1 1 5 5 MET N N 15 121.5208 0.5 . 1 . 9191 . . 5 MET N . 25140 1 21 . 1 1 5 5 MET H H 1 8.2180 0.03 . 1 . 9189 . . 5 MET H . 25140 1 22 . 1 1 5 5 MET CA C 13 56.3000 0.3 . 1 . 7726 . . 5 MET CA . 25140 1 23 . 1 1 5 5 MET HA H 1 4.5300 0.03 . 1 . 65162 . . 5 MET HA . 25140 1 24 . 1 1 5 5 MET CB C 13 33.1529 0.3 . 1 . 7642 . . 5 MET CB . 25140 1 25 . 1 1 5 5 MET HB3 H 1 2.0410 0.03 . 2 . 62048 . . 5 MET HB3 . 25140 1 26 . 1 1 7 7 LYS CB C 13 32.0700 0.3 . 1 . 9754 . . 7 LYS CB . 25140 1 27 . 1 1 12 12 GLU HA H 1 4.0720 0.03 . 1 . . . . 12 GLU HA . 25140 1 28 . 1 1 12 12 GLU HB2 H 1 2.1480 0.03 . 2 . . . . 12 GLU HB2 . 25140 1 29 . 1 1 12 12 GLU HB3 H 1 2.1480 0.03 . 2 . . . . 12 GLU HB3 . 25140 1 30 . 1 1 22 22 GLN CA C 13 55.9779 0.3 . 1 . 8572 . . 22 GLN CA . 25140 1 31 . 1 1 22 22 GLN HA H 1 4.2280 0.03 . 1 . . . . 22 GLN HA . 25140 1 32 . 1 1 22 22 GLN CB C 13 29.4153 0.3 . 1 . 8677 . . 22 GLN CB . 25140 1 33 . 1 1 22 22 GLN HB3 H 1 1.9900 0.03 . 2 . 61784 . . 22 GLN HB3 . 25140 1 34 . 1 1 22 22 GLN CG C 13 33.7120 0.3 . 1 . . . . 22 GLN CG . 25140 1 35 . 1 1 22 22 GLN HG2 H 1 2.1940 0.03 . 2 . . . . 22 GLN HG2 . 25140 1 36 . 1 1 22 22 GLN HG3 H 1 2.1940 0.03 . 2 . . . . 22 GLN HG3 . 25140 1 37 . 1 1 23 23 TYR N N 15 120.7574 0.5 . 1 . 9275 . . 23 TYR N . 25140 1 38 . 1 1 23 23 TYR H H 1 8.0327 0.03 . 1 . 9273 . . 23 TYR H . 25140 1 39 . 1 1 23 23 TYR CA C 13 57.6015 0.3 . 1 . 7705 . . 23 TYR CA . 25140 1 40 . 1 1 23 23 TYR HA H 1 4.6010 0.03 . 1 . . . . 23 TYR HA . 25140 1 41 . 1 1 23 23 TYR CB C 13 38.9998 0.3 . 1 . 7855 . . 23 TYR CB . 25140 1 42 . 1 1 23 23 TYR HB2 H 1 2.9660 0.03 . 2 . . . . 23 TYR HB2 . 25140 1 43 . 1 1 23 23 TYR HB3 H 1 2.9660 0.03 . 2 . . . . 23 TYR HB3 . 25140 1 44 . 1 1 24 24 ALA N N 15 125.3726 0.5 . 1 . 9071 . . 24 ALA N . 25140 1 45 . 1 1 24 24 ALA H H 1 8.0643 0.03 . 1 . 9069 . . 24 ALA H . 25140 1 46 . 1 1 24 24 ALA CA C 13 52.1541 0.3 . 1 . 8002 . . 24 ALA CA . 25140 1 47 . 1 1 24 24 ALA HA H 1 4.2700 0.03 . 1 . . . . 24 ALA HA . 25140 1 48 . 1 1 24 24 ALA CB C 13 19.3874 0.3 . 1 . 8062 . . 24 ALA CB . 25140 1 49 . 1 1 24 24 ALA HB1 H 1 1.3930 0.03 . 1 . . . . 24 ALA HB1 . 25140 1 50 . 1 1 24 24 ALA HB2 H 1 1.3930 0.03 . 1 . . . . 24 ALA HB1 . 25140 1 51 . 1 1 24 24 ALA HB3 H 1 1.3930 0.03 . 1 . . . . 24 ALA HB1 . 25140 1 52 . 1 1 25 25 PHE N N 15 119.4358 0.5 . 1 . 9350 . . 25 PHE N . 25140 1 53 . 1 1 25 25 PHE H H 1 8.0287 0.03 . 1 . 9348 . . 25 PHE H . 25140 1 54 . 1 1 25 25 PHE CA C 13 57.6618 0.3 . 1 . 10062 . . 25 PHE CA . 25140 1 55 . 1 1 25 25 PHE HA H 1 4.4030 0.03 . 1 . . . . 25 PHE HA . 25140 1 56 . 1 1 25 25 PHE CB C 13 39.6520 0.3 . 1 . 8461 . . 25 PHE CB . 25140 1 57 . 1 1 25 25 PHE HB2 H 1 3.0080 0.03 . 2 . . . . 25 PHE HB2 . 25140 1 58 . 1 1 25 25 PHE HB3 H 1 3.0080 0.03 . 2 . . . . 25 PHE HB3 . 25140 1 59 . 1 1 26 26 GLU N N 15 122.1023 0.5 . 1 . 9167 . . 26 GLU N . 25140 1 60 . 1 1 26 26 GLU H H 1 8.3708 0.03 . 1 . 9165 . . 26 GLU H . 25140 1 61 . 1 1 26 26 GLU CA C 13 56.5519 0.3 . 1 . 7543 . . 26 GLU CA . 25140 1 62 . 1 1 26 26 GLU HA H 1 4.6130 0.03 . 1 . . . . 26 GLU HA . 25140 1 63 . 1 1 26 26 GLU CB C 13 30.5335 0.3 . 1 . 7651 . . 26 GLU CB . 25140 1 64 . 1 1 26 26 GLU HB2 H 1 2.1940 0.03 . 2 . . . . 26 GLU HB2 . 25140 1 65 . 1 1 26 26 GLU HB3 H 1 2.1940 0.03 . 2 . . . . 26 GLU HB3 . 25140 1 66 . 1 1 26 26 GLU CG C 13 36.2930 0.3 . 1 . . . . 26 GLU CG . 25140 1 67 . 1 1 26 26 GLU HG2 H 1 2.1940 0.03 . 2 . . . . 26 GLU HG2 . 25140 1 68 . 1 1 26 26 GLU HG3 H 1 2.1940 0.03 . 2 . . . . 26 GLU HG3 . 25140 1 69 . 1 1 27 27 ASP N N 15 121.4104 0.5 . 1 . 7610 . . 27 ASP N . 25140 1 70 . 1 1 27 27 ASP H H 1 8.2627 0.03 . 1 . 7608 . . 27 ASP H . 25140 1 71 . 1 1 27 27 ASP CA C 13 54.3349 0.3 . 1 . 7540 . . 27 ASP CA . 25140 1 72 . 1 1 27 27 ASP HA H 1 4.5770 0.03 . 1 . . . . 27 ASP HA . 25140 1 73 . 1 1 27 27 ASP CB C 13 41.4351 0.3 . 1 . 8458 . . 27 ASP CB . 25140 1 74 . 1 1 27 27 ASP HB2 H 1 2.7160 0.03 . 2 . . . . 27 ASP HB2 . 25140 1 75 . 1 1 27 27 ASP HB3 H 1 2.7160 0.03 . 2 . . . . 27 ASP HB3 . 25140 1 76 . 1 1 28 28 GLU N N 15 122.1321 0.5 . 1 . 9152 . . 28 GLU N . 25140 1 77 . 1 1 28 28 GLU H H 1 8.4552 0.03 . 1 . 9150 . . 28 GLU H . 25140 1 78 . 1 1 28 28 GLU CA C 13 57.1910 0.3 . 1 . 7525 . . 28 GLU CA . 25140 1 79 . 1 1 28 28 GLU HA H 1 4.2290 0.03 . 1 . . . . 28 GLU HA . 25140 1 80 . 1 1 28 28 GLU CB C 13 30.1234 0.3 . 1 . 7657 . . 28 GLU CB . 25140 1 81 . 1 1 28 28 GLU HB3 H 1 2.2670 0.03 . 2 . . . . 28 GLU HB3 . 25140 1 82 . 1 1 28 28 GLU CG C 13 36.3770 0.3 . 1 . . . . 28 GLU CG . 25140 1 83 . 1 1 28 28 GLU HG2 H 1 2.2670 0.03 . 2 . . . . 28 GLU HG2 . 25140 1 84 . 1 1 28 28 GLU HG3 H 1 2.2670 0.03 . 2 . . . . 28 GLU HG3 . 25140 1 85 . 1 1 29 29 GLY N N 15 109.8120 0.5 . 1 . 8138 . . 29 GLY N . 25140 1 86 . 1 1 29 29 GLY H H 1 8.5000 0.03 . 1 . 8136 . . 29 GLY H . 25140 1 87 . 1 1 29 29 GLY CA C 13 45.4117 0.3 . 1 . 8356 . . 29 GLY CA . 25140 1 88 . 1 1 29 29 GLY HA2 H 1 3.9240 0.03 . 2 . . . . 29 GLY HA2 . 25140 1 89 . 1 1 29 29 GLY HA3 H 1 3.9240 0.03 . 2 . . . . 29 GLY HA3 . 25140 1 90 . 1 1 30 30 ALA N N 15 123.3765 0.5 . 1 . 9122 . . 30 ALA N . 25140 1 91 . 1 1 30 30 ALA H H 1 7.9728 0.03 . 1 . 9120 . . 30 ALA H . 25140 1 92 . 1 1 30 30 ALA CA C 13 52.5198 0.3 . 1 . 7441 . . 30 ALA CA . 25140 1 93 . 1 1 30 30 ALA HA H 1 4.2920 0.03 . 1 . . . . 30 ALA HA . 25140 1 94 . 1 1 30 30 ALA CB C 13 19.5307 0.3 . 1 . 7501 . . 30 ALA CB . 25140 1 95 . 1 1 30 30 ALA HB1 H 1 1.3750 0.03 . 1 . . . . 30 ALA HB1 . 25140 1 96 . 1 1 30 30 ALA HB2 H 1 1.3750 0.03 . 1 . . . . 30 ALA HB1 . 25140 1 97 . 1 1 30 30 ALA HB3 H 1 1.3750 0.03 . 1 . . . . 30 ALA HB1 . 25140 1 98 . 1 1 31 31 GLU N N 15 120.2265 0.5 . 1 . 9218 . . 31 GLU N . 25140 1 99 . 1 1 31 31 GLU H H 1 8.4045 0.03 . 1 . 9216 . . 31 GLU H . 25140 1 100 . 1 1 31 31 GLU CA C 13 57.5000 0.3 . 1 . 10396 . . 31 GLU CA . 25140 1 101 . 1 1 31 31 GLU HA H 1 4.3220 0.03 . 1 . . . . 31 GLU HA . 25140 1 102 . 1 1 31 31 GLU CB C 13 30.2821 0.3 . 1 . 10397 . . 31 GLU CB . 25140 1 103 . 1 1 33 33 VAL CA C 13 56.3152 0.3 . 1 . 8434 . . 33 VAL CA . 25140 1 104 . 1 1 33 33 VAL HA H 1 4.2840 0.03 . 1 . . . . 33 VAL HA . 25140 1 105 . 1 1 33 33 VAL CB C 13 33.1658 0.3 . 1 . 7474 . . 33 VAL CB . 25140 1 106 . 1 1 33 33 VAL HB H 1 1.7010 0.03 . 1 . . . . 33 VAL HB . 25140 1 107 . 1 1 34 34 VAL N N 15 122.0749 0.5 . 1 . 8486 . . 34 VAL N . 25140 1 108 . 1 1 34 34 VAL H H 1 8.1276 0.03 . 1 . 8484 . . 34 VAL H . 25140 1 109 . 1 1 34 34 VAL CA C 13 62.2098 0.3 . 1 . 10354 . . 34 VAL CA . 25140 1 110 . 1 1 34 34 VAL HA H 1 4.0790 0.03 . 1 . . . . 34 VAL HA . 25140 1 111 . 1 1 34 34 VAL CB C 13 32.8850 0.3 . 1 . 10355 . . 34 VAL CB . 25140 1 112 . 1 1 34 34 VAL HB H 1 2.0320 0.03 . 1 . . . . 34 VAL HB . 25140 1 113 . 1 1 34 34 VAL CG2 C 13 21.0500 0.3 . 2 . . . . 34 VAL CG2 . 25140 1 114 . 1 1 34 34 VAL HG21 H 1 0.9210 0.03 . 2 . . . . 34 VAL HG21 . 25140 1 115 . 1 1 34 34 VAL HG22 H 1 0.9210 0.03 . 2 . . . . 34 VAL HG21 . 25140 1 116 . 1 1 34 34 VAL HG23 H 1 0.9210 0.03 . 2 . . . . 34 VAL HG21 . 25140 1 117 . 1 1 34 34 VAL CG1 C 13 21.0500 0.3 . 2 . . . . 34 VAL CG1 . 25140 1 118 . 1 1 34 34 VAL HG11 H 1 0.9210 0.03 . 2 . . . . 34 VAL HG11 . 25140 1 119 . 1 1 34 34 VAL HG12 H 1 0.9210 0.03 . 2 . . . . 34 VAL HG11 . 25140 1 120 . 1 1 34 34 VAL HG13 H 1 0.9210 0.03 . 2 . . . . 34 VAL HG11 . 25140 1 121 . 1 1 35 35 ALA N N 15 128.4055 0.5 . 1 . 9005 . . 35 ALA N . 25140 1 122 . 1 1 35 35 ALA H H 1 8.3793 0.03 . 1 . 9003 . . 35 ALA H . 25140 1 123 . 1 1 35 35 ALA CA C 13 52.4570 0.3 . 1 . 7210 . . 35 ALA CA . 25140 1 124 . 1 1 35 35 ALA HA H 1 4.3070 0.03 . 1 . . . . 35 ALA HA . 25140 1 125 . 1 1 35 35 ALA CB C 13 19.3197 0.3 . 1 . 7222 . . 35 ALA CB . 25140 1 126 . 1 1 35 35 ALA HB1 H 1 1.3790 0.03 . 1 . . . . 35 ALA HB1 . 25140 1 127 . 1 1 35 35 ALA HB2 H 1 1.3790 0.03 . 1 . . . . 35 ALA HB1 . 25140 1 128 . 1 1 35 35 ALA HB3 H 1 1.3790 0.03 . 1 . . . . 35 ALA HB1 . 25140 1 129 . 1 1 36 36 ALA N N 15 123.6839 0.5 . 1 . 9074 . . 36 ALA N . 25140 1 130 . 1 1 36 36 ALA H H 1 8.3234 0.03 . 1 . 9072 . . 36 ALA H . 25140 1 131 . 1 1 36 36 ALA CA C 13 52.5965 0.3 . 1 . 8878 . . 36 ALA CA . 25140 1 132 . 1 1 36 36 ALA HA H 1 4.3690 0.03 . 1 . . . . 36 ALA HA . 25140 1 133 . 1 1 36 36 ALA CB C 13 19.3318 0.3 . 1 . 7489 . . 36 ALA CB . 25140 1 134 . 1 1 36 36 ALA HB1 H 1 1.4140 0.03 . 1 . . . . 36 ALA HB1 . 25140 1 135 . 1 1 36 36 ALA HB2 H 1 1.4140 0.03 . 1 . . . . 36 ALA HB1 . 25140 1 136 . 1 1 36 36 ALA HB3 H 1 1.4140 0.03 . 1 . . . . 36 ALA HB1 . 25140 1 137 . 1 1 37 37 THR N N 15 112.9731 0.5 . 1 . 8891 . . 37 THR N . 25140 1 138 . 1 1 37 37 THR H H 1 8.1317 0.03 . 1 . 8889 . . 37 THR H . 25140 1 139 . 1 1 37 37 THR CA C 13 61.9150 0.3 . 1 . 8107 . . 37 THR CA . 25140 1 140 . 1 1 37 37 THR HA H 1 4.2510 0.03 . 1 . . . . 37 THR HA . 25140 1 141 . 1 1 37 37 THR CB C 13 69.9380 0.3 . 1 . 8101 . . 37 THR CB . 25140 1 142 . 1 1 37 37 THR HB H 1 4.2270 0.03 . 1 . . . . 37 THR HB . 25140 1 143 . 1 1 37 37 THR HG21 H 1 1.2230 0.03 . 1 . . . . 37 THR HG21 . 25140 1 144 . 1 1 37 37 THR HG22 H 1 1.2230 0.03 . 1 . . . . 37 THR HG21 . 25140 1 145 . 1 1 37 37 THR HG23 H 1 1.2230 0.03 . 1 . . . . 37 THR HG21 . 25140 1 146 . 1 1 38 38 CYS N N 15 121.0834 0.5 . 1 . 7931 . . 38 CYS N . 25140 1 147 . 1 1 38 38 CYS H H 1 8.3557 0.03 . 1 . 7929 . . 38 CYS H . 25140 1 148 . 1 1 38 38 CYS CA C 13 58.7440 0.3 . 1 . 7690 . . 38 CYS CA . 25140 1 149 . 1 1 38 38 CYS HA H 1 4.5500 0.03 . 1 . . . . 38 CYS HA . 25140 1 150 . 1 1 38 38 CYS CB C 13 28.1043 0.3 . 1 . 7930 . . 38 CYS CB . 25140 1 151 . 1 1 38 38 CYS HB2 H 1 2.9830 0.03 . 2 . . . . 38 CYS HB2 . 25140 1 152 . 1 1 38 38 CYS HB3 H 1 2.9830 0.03 . 2 . . . . 38 CYS HB3 . 25140 1 153 . 1 1 39 39 GLU N N 15 123.4100 0.5 . 1 . 8957 . . 39 GLU N . 25140 1 154 . 1 1 39 39 GLU H H 1 8.5500 0.03 . 1 . 8955 . . 39 GLU H . 25140 1 155 . 1 1 39 39 GLU CA C 13 57.4805 0.3 . 1 . 10127 . . 39 GLU CA . 25140 1 156 . 1 1 39 39 GLU HA H 1 4.2270 0.03 . 1 . . . . 39 GLU HA . 25140 1 157 . 1 1 39 39 GLU CB C 13 28.0200 0.3 . 1 . 10128 . . 39 GLU CB . 25140 1 158 . 1 1 39 39 GLU HB3 H 1 1.9900 0.03 . 2 . 61784 . . 39 GLU HB3 . 25140 1 159 . 1 1 39 39 GLU CG C 13 36.3290 0.3 . 1 . . . . 39 GLU CG . 25140 1 160 . 1 1 39 39 GLU HG2 H 1 2.2740 0.03 . 2 . . . . 39 GLU HG2 . 25140 1 161 . 1 1 39 39 GLU HG3 H 1 2.2740 0.03 . 2 . . . . 39 GLU HG3 . 25140 1 162 . 1 1 40 40 GLN N N 15 120.9470 0.5 . 1 . 9239 . . 40 GLN N . 25140 1 163 . 1 1 40 40 GLN H H 1 8.3644 0.03 . 1 . 9237 . . 40 GLN H . 25140 1 164 . 1 1 40 40 GLN CA C 13 56.4923 0.3 . 1 . 8269 . . 40 GLN CA . 25140 1 165 . 1 1 40 40 GLN HA H 1 4.2380 0.03 . 1 . . . . 40 GLN HA . 25140 1 166 . 1 1 40 40 GLN CB C 13 29.2906 0.3 . 1 . 7903 . . 40 GLN CB . 25140 1 167 . 1 1 40 40 GLN HB2 H 1 1.9900 0.03 . 2 . 61784 . . 40 GLN HB3 . 25140 1 168 . 1 1 40 40 GLN HB3 H 1 1.9900 0.03 . 2 . 61784 . . 40 GLN HB3 . 25140 1 169 . 1 1 40 40 GLN CG C 13 33.8450 0.3 . 1 . . . . 40 GLN CG . 25140 1 170 . 1 1 40 40 GLN HG2 H 1 2.3830 0.03 . 2 . . . . 40 GLN HG2 . 25140 1 171 . 1 1 40 40 GLN HG3 H 1 2.3830 0.03 . 2 . . . . 40 GLN HG3 . 25140 1 172 . 1 1 41 41 ALA N N 15 124.5875 0.5 . 1 . 8270 . . 41 ALA N . 25140 1 173 . 1 1 41 41 ALA H H 1 8.2241 0.03 . 1 . 8268 . . 41 ALA H . 25140 1 174 . 1 1 41 41 ALA CA C 13 52.9614 0.3 . 1 . 8596 . . 41 ALA CA . 25140 1 175 . 1 1 41 41 ALA HA H 1 4.2700 0.03 . 1 . . . . 41 ALA HA . 25140 1 176 . 1 1 41 41 ALA CB C 13 19.0632 0.3 . 1 . 7363 . . 41 ALA CB . 25140 1 177 . 1 1 41 41 ALA HB1 H 1 1.4000 0.03 . 1 . . . . 41 ALA HB1 . 25140 1 178 . 1 1 41 41 ALA HB2 H 1 1.4000 0.03 . 1 . . . . 41 ALA HB1 . 25140 1 179 . 1 1 41 41 ALA HB3 H 1 1.4000 0.03 . 1 . . . . 41 ALA HB1 . 25140 1 180 . 1 1 42 42 LEU N N 15 120.6572 0.5 . 1 . 8597 . . 42 LEU N . 25140 1 181 . 1 1 42 42 LEU H H 1 8.0750 0.03 . 1 . 8595 . . 42 LEU H . 25140 1 182 . 1 1 42 42 LEU CA C 13 55.5908 0.3 . 1 . 7774 . . 42 LEU CA . 25140 1 183 . 1 1 42 42 LEU HA H 1 4.2620 0.03 . 1 . . . . 42 LEU HA . 25140 1 184 . 1 1 42 42 LEU CB C 13 42.2260 0.3 . 1 . 10068 . . 42 LEU CB . 25140 1 185 . 1 1 42 42 LEU HB2 H 1 1.6210 0.03 . 2 . . . . 42 LEU HB2 . 25140 1 186 . 1 1 42 42 LEU HB3 H 1 1.6210 0.03 . 2 . . . . 42 LEU HB3 . 25140 1 187 . 1 1 42 42 LEU HG H 1 1.6700 0.03 . 1 . . . . 42 LEU HG . 25140 1 188 . 1 1 42 42 LEU CD1 C 13 23.4970 0.3 . 2 . . . . 42 LEU CD1 . 25140 1 189 . 1 1 42 42 LEU HD11 H 1 0.9030 0.03 . 2 . . . . 42 LEU HD11 . 25140 1 190 . 1 1 42 42 LEU HD12 H 1 0.9030 0.03 . 2 . . . . 42 LEU HD11 . 25140 1 191 . 1 1 42 42 LEU HD13 H 1 0.9030 0.03 . 2 . . . . 42 LEU HD11 . 25140 1 192 . 1 1 42 42 LEU CD2 C 13 23.4970 0.3 . 2 . . . . 42 LEU CD2 . 25140 1 193 . 1 1 42 42 LEU HD21 H 1 0.9030 0.03 . 2 . . . . 42 LEU HD21 . 25140 1 194 . 1 1 42 42 LEU HD22 H 1 0.9030 0.03 . 2 . . . . 42 LEU HD21 . 25140 1 195 . 1 1 42 42 LEU HD23 H 1 0.9030 0.03 . 2 . . . . 42 LEU HD21 . 25140 1 196 . 1 1 43 43 LYS N N 15 121.8109 0.5 . 1 . 8444 . . 43 LYS N . 25140 1 197 . 1 1 43 43 LYS H H 1 8.1612 0.03 . 1 . 8442 . . 43 LYS H . 25140 1 198 . 1 1 43 43 LYS CA C 13 56.5986 0.3 . 1 . 7570 . . 43 LYS CA . 25140 1 199 . 1 1 43 43 LYS HA H 1 4.3040 0.03 . 1 . . . . 43 LYS HA . 25140 1 200 . 1 1 43 43 LYS CB C 13 33.0237 0.3 . 1 . 9605 . . 43 LYS CB . 25140 1 201 . 1 1 43 43 LYS HB2 H 1 1.8090 0.03 . 2 . . . . 43 LYS HB2 . 25140 1 202 . 1 1 43 43 LYS HB3 H 1 1.8090 0.03 . 2 . . . . 43 LYS HB3 . 25140 1 203 . 1 1 43 43 LYS HG2 H 1 1.4410 0.03 . 2 . . . . 43 LYS HG2 . 25140 1 204 . 1 1 43 43 LYS HG3 H 1 1.4410 0.03 . 2 . . . . 43 LYS HG3 . 25140 1 205 . 1 1 43 43 LYS CD C 13 28.9690 0.3 . 1 . . . . 43 LYS CD . 25140 1 206 . 1 1 43 43 LYS HD2 H 1 1.6740 0.03 . 2 . . . . 43 LYS HD2 . 25140 1 207 . 1 1 43 43 LYS HD3 H 1 1.6740 0.03 . 2 . . . . 43 LYS HD3 . 25140 1 208 . 1 1 44 44 SER N N 15 116.4743 0.5 . 1 . 8819 . . 44 SER N . 25140 1 209 . 1 1 44 44 SER H H 1 8.2514 0.03 . 1 . 8817 . . 44 SER H . 25140 1 210 . 1 1 44 44 SER CA C 13 59.0439 0.3 . 1 . 8410 . . 44 SER CA . 25140 1 211 . 1 1 44 44 SER HA H 1 4.4200 0.03 . 1 . . . . 44 SER HA . 25140 1 212 . 1 1 44 44 SER CB C 13 63.8387 0.3 . 1 . 10364 . . 44 SER CB . 25140 1 213 . 1 1 44 44 SER HB2 H 1 3.9210 0.03 . 2 . . . . 44 SER HB2 . 25140 1 214 . 1 1 44 44 SER HB3 H 1 3.9210 0.03 . 2 . . . . 44 SER HB3 . 25140 1 215 . 1 1 45 45 LEU N N 15 122.5283 0.5 . 1 . 7595 . . 45 LEU N . 25140 1 216 . 1 1 45 45 LEU H H 1 8.3854 0.03 . 1 . 7593 . . 45 LEU H . 25140 1 217 . 1 1 45 45 LEU CA C 13 55.0219 0.3 . 1 . 7531 . . 45 LEU CA . 25140 1 218 . 1 1 45 45 LEU HA H 1 4.4850 0.03 . 1 . . . . 45 LEU HA . 25140 1 219 . 1 1 45 45 LEU HB2 H 1 4.4850 0.03 . 1 . . . . 45 LEU HA . 25140 1 220 . 1 1 45 45 LEU HB3 H 1 4.4850 0.03 . 1 . . . . 45 LEU HA . 25140 1 221 . 1 1 45 45 LEU CB C 13 41.0984 0.3 . 1 . 8359 . . 45 LEU CB . 25140 1 222 . 1 1 46 46 ALA N N 15 123.7209 0.5 . 1 . 8345 . . 46 ALA N . 25140 1 223 . 1 1 46 46 ALA H H 1 8.1798 0.03 . 1 . 8343 . . 46 ALA H . 25140 1 224 . 1 1 46 46 ALA CA C 13 53.5832 0.3 . 1 . 8710 . . 46 ALA CA . 25140 1 225 . 1 1 46 46 ALA HA H 1 4.2090 0.03 . 1 . . . . 46 ALA HA . 25140 1 226 . 1 1 46 46 ALA CB C 13 19.0060 0.3 . 1 . 7495 . . 46 ALA CB . 25140 1 227 . 1 1 46 46 ALA HB1 H 1 1.4030 0.03 . 1 . . . . 46 ALA HB1 . 25140 1 228 . 1 1 46 46 ALA HB2 H 1 1.4030 0.03 . 1 . . . . 46 ALA HB1 . 25140 1 229 . 1 1 46 46 ALA HB3 H 1 1.4030 0.03 . 1 . . . . 46 ALA HB1 . 25140 1 230 . 1 1 47 47 ASP N N 15 118.9669 0.5 . 1 . 9314 . . 47 ASP N . 25140 1 231 . 1 1 47 47 ASP H H 1 8.0433 0.03 . 1 . 9312 . . 47 ASP H . 25140 1 232 . 1 1 47 47 ASP CA C 13 53.8000 0.3 . 1 . 9691 . . 47 ASP CA . 25140 1 233 . 1 1 47 47 ASP HA H 1 4.5900 0.03 . 1 . . . . 47 ASP HA . 25140 1 234 . 1 1 47 47 ASP CB C 13 39.7013 0.3 . 1 . 9694 . . 47 ASP CB . 25140 1 235 . 1 1 47 47 ASP HB3 H 1 2.8360 0.03 . 2 . 62003 . . 47 ASP HB3 . 25140 1 236 . 1 1 48 48 ASN N N 15 123.2226 0.5 . 1 . 7400 . . 48 ASN N . 25140 1 237 . 1 1 48 48 ASN H H 1 7.9487 0.03 . 1 . 7398 . . 48 ASN H . 25140 1 238 . 1 1 48 48 ASN CB C 13 39.1787 0.3 . 1 . 10026 . . 48 ASN CB . 25140 1 239 . 1 1 49 49 PRO CA C 13 63.3297 0.3 . 1 . 8524 . . 49 PRO CA . 25140 1 240 . 1 1 49 49 PRO HA H 1 4.4500 0.03 . 1 . . . . 49 PRO HA . 25140 1 241 . 1 1 49 49 PRO CB C 13 32.0997 0.3 . 1 . 8662 . . 49 PRO CB . 25140 1 242 . 1 1 49 49 PRO HB2 H 1 2.0180 0.03 . 2 . . . . 49 PRO HB2 . 25140 1 243 . 1 1 49 49 PRO HB3 H 1 2.0180 0.03 . 2 . . . . 49 PRO HB3 . 25140 1 244 . 1 1 49 49 PRO CG C 13 27.2180 0.3 . 1 . . . . 49 PRO CG . 25140 1 245 . 1 1 49 49 PRO HG2 H 1 2.0180 0.03 . 2 . . . . 49 PRO HG2 . 25140 1 246 . 1 1 49 49 PRO HG3 H 1 2.0180 0.03 . 2 . . . . 49 PRO HG3 . 25140 1 247 . 1 1 49 49 PRO HD2 H 1 3.7270 0.03 . 2 . . . . 49 PRO HD2 . 25140 1 248 . 1 1 49 49 PRO HD3 H 1 3.7270 0.03 . 2 . . . . 49 PRO HD3 . 25140 1 249 . 1 1 50 50 ILE N N 15 120.0861 0.5 . 1 . 8663 . . 50 ILE N . 25140 1 250 . 1 1 50 50 ILE H H 1 8.1205 0.03 . 1 . 8661 . . 50 ILE H . 25140 1 251 . 1 1 50 50 ILE CA C 13 61.2356 0.3 . 1 . 7945 . . 50 ILE CA . 25140 1 252 . 1 1 50 50 ILE HA H 1 4.1290 0.03 . 1 . . . . 50 ILE HA . 25140 1 253 . 1 1 50 50 ILE CB C 13 38.9731 0.3 . 1 . 10244 . . 50 ILE CB . 25140 1 254 . 1 1 50 50 ILE HB H 1 1.8290 0.03 . 1 . . . . 50 ILE HB . 25140 1 255 . 1 1 50 50 ILE CG1 C 13 27.3060 0.3 . 1 . . . . 50 ILE CG1 . 25140 1 256 . 1 1 50 50 ILE HG12 H 1 1.1920 0.03 . 2 . . . . 50 ILE HG12 . 25140 1 257 . 1 1 50 50 ILE HG13 H 1 1.1920 0.03 . 2 . . . . 50 ILE HG13 . 25140 1 258 . 1 1 50 50 ILE HD11 H 1 1.1920 0.03 . 1 . . . . 50 ILE HD11 . 25140 1 259 . 1 1 50 50 ILE HD12 H 1 1.1920 0.03 . 1 . . . . 50 ILE HD11 . 25140 1 260 . 1 1 50 50 ILE HD13 H 1 1.1920 0.03 . 1 . . . . 50 ILE HD11 . 25140 1 261 . 1 1 50 50 ILE CG2 C 13 17.6430 0.3 . 1 . . . . 50 ILE CG2 . 25140 1 262 . 1 1 50 50 ILE HG21 H 1 0.8740 0.03 . 1 . . . . 50 ILE HG21 . 25140 1 263 . 1 1 50 50 ILE HG22 H 1 0.8740 0.03 . 1 . . . . 50 ILE HG21 . 25140 1 264 . 1 1 50 50 ILE HG23 H 1 0.8740 0.03 . 1 . . . . 50 ILE HG21 . 25140 1 265 . 1 1 51 51 ASP N N 15 123.9149 0.5 . 1 . 8315 . . 51 ASP N . 25140 1 266 . 1 1 51 51 ASP H H 1 8.2591 0.03 . 1 . 8313 . . 51 ASP H . 25140 1 267 . 1 1 51 51 ASP CA C 13 54.2338 0.3 . 1 . 9895 . . 51 ASP CA . 25140 1 268 . 1 1 51 51 ASP HA H 1 4.6200 0.03 . 1 . . . . 51 ASP HA . 25140 1 269 . 1 1 51 51 ASP CB C 13 41.2442 0.3 . 1 . 7867 . . 51 ASP CB . 25140 1 270 . 1 1 51 51 ASP HB2 H 1 2.7020 0.03 . 2 . . . . 51 ASP HB2 . 25140 1 271 . 1 1 51 51 ASP HB3 H 1 2.7020 0.03 . 2 . . . . 51 ASP HB3 . 25140 1 272 . 1 1 52 52 VAL N N 15 120.0934 0.5 . 1 . 7889 . . 52 VAL N . 25140 1 273 . 1 1 52 52 VAL H H 1 7.9642 0.03 . 1 . 7887 . . 52 VAL H . 25140 1 274 . 1 1 52 52 VAL CA C 13 62.3634 0.3 . 1 . 8212 . . 52 VAL CA . 25140 1 275 . 1 1 52 52 VAL HA H 1 4.0710 0.03 . 1 . . . . 52 VAL HA . 25140 1 276 . 1 1 52 52 VAL CB C 13 32.7073 0.3 . 1 . 7270 . . 52 VAL CB . 25140 1 277 . 1 1 52 52 VAL HB H 1 2.1080 0.03 . 1 . . . . 52 VAL HB . 25140 1 278 . 1 1 52 52 VAL CG2 C 13 21.0830 0.3 . 2 . . . . 52 VAL CG2 . 25140 1 279 . 1 1 52 52 VAL HG21 H 1 0.9310 0.03 . 2 . . . . 52 VAL HG21 . 25140 1 280 . 1 1 52 52 VAL HG22 H 1 0.9310 0.03 . 2 . . . . 52 VAL HG21 . 25140 1 281 . 1 1 52 52 VAL HG23 H 1 0.9310 0.03 . 2 . . . . 52 VAL HG21 . 25140 1 282 . 1 1 52 52 VAL CG1 C 13 21.2720 0.3 . 2 . . . . 52 VAL CG1 . 25140 1 283 . 1 1 52 52 VAL HG11 H 1 0.9310 0.03 . 2 . . . . 52 VAL HG11 . 25140 1 284 . 1 1 52 52 VAL HG12 H 1 0.9310 0.03 . 2 . . . . 52 VAL HG11 . 25140 1 285 . 1 1 52 52 VAL HG13 H 1 0.9310 0.03 . 2 . . . . 52 VAL HG11 . 25140 1 286 . 1 1 53 53 ALA N N 15 126.9520 0.5 . 1 . 9023 . . 53 ALA N . 25140 1 287 . 1 1 53 53 ALA H H 1 8.3026 0.03 . 1 . 9021 . . 53 ALA H . 25140 1 288 . 1 1 53 53 ALA CA C 13 52.7181 0.3 . 1 . 8734 . . 53 ALA CA . 25140 1 289 . 1 1 53 53 ALA HA H 1 4.3180 0.03 . 1 . . . . 53 ALA HA . 25140 1 290 . 1 1 53 53 ALA CB C 13 19.2370 0.3 . 1 . 8068 . . 53 ALA CB . 25140 1 291 . 1 1 53 53 ALA HB1 H 1 1.3720 0.03 . 1 . . . . 53 ALA HB1 . 25140 1 292 . 1 1 53 53 ALA HB2 H 1 1.3720 0.03 . 1 . . . . 53 ALA HB1 . 25140 1 293 . 1 1 53 53 ALA HB3 H 1 1.3720 0.03 . 1 . . . . 53 ALA HB1 . 25140 1 294 . 1 1 54 54 VAL N N 15 118.9026 0.5 . 1 . 8789 . . 54 VAL N . 25140 1 295 . 1 1 54 54 VAL H H 1 7.9727 0.03 . 1 . 8787 . . 54 VAL H . 25140 1 296 . 1 1 54 54 VAL CA C 13 62.3124 0.3 . 1 . 10088 . . 54 VAL CA . 25140 1 297 . 1 1 54 54 VAL HA H 1 3.9910 0.03 . 1 . . . . 54 VAL HA . 25140 1 298 . 1 1 54 54 VAL CB C 13 32.5124 0.3 . 1 . 8296 . . 54 VAL CB . 25140 1 299 . 1 1 54 54 VAL HB H 1 2.0850 0.03 . 1 . . . . 54 VAL HB . 25140 1 300 . 1 1 54 54 VAL CG2 C 13 21.0650 0.3 . 2 . . . . 54 VAL CG2 . 25140 1 301 . 1 1 54 54 VAL HG21 H 1 0.9380 0.03 . 2 . . . . 54 VAL HG21 . 25140 1 302 . 1 1 54 54 VAL HG22 H 1 0.9380 0.03 . 2 . . . . 54 VAL HG21 . 25140 1 303 . 1 1 54 54 VAL HG23 H 1 0.9380 0.03 . 2 . . . . 54 VAL HG21 . 25140 1 304 . 1 1 54 54 VAL CG1 C 13 21.0650 0.3 . 2 . . . . 54 VAL CG1 . 25140 1 305 . 1 1 54 54 VAL HG11 H 1 0.9380 0.03 . 2 . . . . 54 VAL HG11 . 25140 1 306 . 1 1 54 54 VAL HG12 H 1 0.9380 0.03 . 2 . . . . 54 VAL HG11 . 25140 1 307 . 1 1 54 54 VAL HG13 H 1 0.9380 0.03 . 2 . . . . 54 VAL HG11 . 25140 1 308 . 1 1 55 55 LEU N N 15 125.4415 0.5 . 1 . 8261 . . 55 LEU N . 25140 1 309 . 1 1 55 55 LEU H H 1 8.1499 0.03 . 1 . 8259 . . 55 LEU H . 25140 1 310 . 1 1 55 55 LEU CA C 13 55.0824 0.3 . 1 . 10183 . . 55 LEU CA . 25140 1 311 . 1 1 55 55 LEU HA H 1 4.3450 0.03 . 1 . . . . 55 LEU HA . 25140 1 312 . 1 1 55 55 LEU CB C 13 42.6084 0.3 . 1 . 10184 . . 55 LEU CB . 25140 1 313 . 1 1 55 55 LEU HB2 H 1 1.5800 0.03 . 2 . . . . 55 LEU HB2 . 25140 1 314 . 1 1 55 55 LEU HB3 H 1 1.5800 0.03 . 2 . . . . 55 LEU HB3 . 25140 1 315 . 1 1 55 55 LEU HG H 1 1.5800 0.03 . 1 . . . . 55 LEU HG . 25140 1 316 . 1 1 55 55 LEU CD1 C 13 24.7780 0.3 . 2 . . . . 55 LEU CD1 . 25140 1 317 . 1 1 55 55 LEU HD11 H 1 0.8720 0.03 . 2 . . . . 55 LEU HD11 . 25140 1 318 . 1 1 55 55 LEU HD12 H 1 0.8720 0.03 . 2 . . . . 55 LEU HD11 . 25140 1 319 . 1 1 55 55 LEU HD13 H 1 0.8720 0.03 . 2 . . . . 55 LEU HD11 . 25140 1 320 . 1 1 55 55 LEU CD2 C 13 23.5730 0.3 . 2 . . . . 55 LEU CD2 . 25140 1 321 . 1 1 55 55 LEU HD21 H 1 0.8720 0.03 . 2 . . . . 55 LEU HD21 . 25140 1 322 . 1 1 55 55 LEU HD22 H 1 0.8720 0.03 . 2 . . . . 55 LEU HD21 . 25140 1 323 . 1 1 55 55 LEU HD23 H 1 0.8720 0.03 . 2 . . . . 55 LEU HD21 . 25140 1 324 . 1 1 56 56 ASP N N 15 121.7858 0.5 . 1 . 8423 . . 56 ASP N . 25140 1 325 . 1 1 56 56 ASP H H 1 8.2511 0.03 . 1 . 8421 . . 56 ASP H . 25140 1 326 . 1 1 56 56 ASP CB C 13 42.5700 0.3 . 1 . 7585 . . 56 ASP CB . 25140 1 327 . 1 1 57 57 VAL N N 15 122.7139 0.5 . 1 . 9149 . . 57 VAL N . 25140 1 328 . 1 1 57 57 VAL H H 1 8.1734 0.03 . 1 . 9147 . . 57 VAL H . 25140 1 329 . 1 1 57 57 VAL CA C 13 55.1636 0.3 . 1 . 10519 . . 57 VAL CA . 25140 1 330 . 1 1 57 57 VAL HA H 1 4.6200 0.03 . 1 . . . . 57 VAL HA . 25140 1 331 . 1 1 57 57 VAL CB C 13 42.6000 0.3 . 1 . . . . 57 VAL CB . 25140 1 332 . 1 1 58 58 ASN N N 15 116.8175 0.5 . 1 . 8093 . . 58 ASN N . 25140 1 333 . 1 1 58 58 ASN H H 1 7.7154 0.03 . 1 . 8091 . . 58 ASN H . 25140 1 334 . 1 1 58 58 ASN CB C 13 42.5044 0.3 . 1 . 10385 . . 58 ASN CB . 25140 1 335 . 1 1 59 59 LEU N N 15 120.3566 0.5 . 1 . 9215 . . 59 LEU N . 25140 1 336 . 1 1 59 59 LEU H H 1 8.3273 0.03 . 1 . 9213 . . 59 LEU H . 25140 1 337 . 1 1 59 59 LEU CB C 13 42.4563 0.3 . 1 . 7834 . . 59 LEU CB . 25140 1 338 . 1 1 60 60 GLY N N 15 109.0856 0.5 . 1 . 9485 . . 60 GLY N . 25140 1 339 . 1 1 60 60 GLY H H 1 8.1428 0.03 . 1 . 9483 . . 60 GLY H . 25140 1 340 . 1 1 60 60 GLY CA C 13 44.8140 0.3 . 1 . 8155 . . 60 GLY CA . 25140 1 341 . 1 1 70 70 ASP CA C 13 56.7962 0.3 . 1 . 10457 . . 70 ASP CA . 25140 1 342 . 1 1 70 70 ASP HA H 1 4.5100 0.03 . 1 . . . . 70 ASP HA . 25140 1 343 . 1 1 70 70 ASP CB C 13 42.3384 0.3 . 1 . 8755 . . 70 ASP CB . 25140 1 344 . 1 1 70 70 ASP HB3 H 1 2.6670 0.03 . 2 . 61997 . . 70 ASP HB3 . 25140 1 345 . 1 1 71 71 ALA N N 15 119.9751 0.5 . 1 . 7988 . . 71 ALA N . 25140 1 346 . 1 1 71 71 ALA H H 1 7.4055 0.03 . 1 . 7986 . . 71 ALA H . 25140 1 347 . 1 1 71 71 ALA CA C 13 54.1819 0.3 . 1 . 10403 . . 71 ALA CA . 25140 1 348 . 1 1 71 71 ALA HA H 1 4.1210 0.03 . 1 . . . . 71 ALA HA . 25140 1 349 . 1 1 71 71 ALA CB C 13 18.2950 0.3 . 1 . 10404 . . 71 ALA CB . 25140 1 350 . 1 1 71 71 ALA HB1 H 1 1.4850 0.03 . 1 . . . . 71 ALA HB1 . 25140 1 351 . 1 1 71 71 ALA HB2 H 1 1.4850 0.03 . 1 . . . . 71 ALA HB1 . 25140 1 352 . 1 1 71 71 ALA HB3 H 1 1.4850 0.03 . 1 . . . . 71 ALA HB1 . 25140 1 353 . 1 1 72 72 LEU N N 15 115.3018 0.5 . 1 . 8852 . . 72 LEU N . 25140 1 354 . 1 1 72 72 LEU H H 1 7.6273 0.03 . 1 . 8850 . . 72 LEU H . 25140 1 355 . 1 1 72 72 LEU CA C 13 55.1299 0.3 . 1 . 10420 . . 72 LEU CA . 25140 1 356 . 1 1 72 72 LEU HA H 1 4.3700 0.03 . 1 . . . . 72 LEU HA . 25140 1 357 . 1 1 72 72 LEU CB C 13 42.4152 0.3 . 1 . 10290 . . 72 LEU CB . 25140 1 358 . 1 1 72 72 LEU HB2 H 1 1.6030 0.03 . 2 . . . . 72 LEU HB2 . 25140 1 359 . 1 1 72 72 LEU HB3 H 1 1.6030 0.03 . 2 . . . . 72 LEU HB3 . 25140 1 360 . 1 1 72 72 LEU CG C 13 27.1150 0.3 . 1 . . . . 72 LEU CG . 25140 1 361 . 1 1 72 72 LEU HG H 1 1.6030 0.03 . 1 . . . . 72 LEU HG . 25140 1 362 . 1 1 72 72 LEU CD1 C 13 24.9090 0.3 . 2 . . . . 72 LEU CD1 . 25140 1 363 . 1 1 72 72 LEU HD11 H 1 0.8940 0.03 . 2 . . . . 72 LEU HD11 . 25140 1 364 . 1 1 72 72 LEU HD12 H 1 0.8940 0.03 . 2 . . . . 72 LEU HD11 . 25140 1 365 . 1 1 72 72 LEU HD13 H 1 0.8940 0.03 . 2 . . . . 72 LEU HD11 . 25140 1 366 . 1 1 72 72 LEU CD2 C 13 23.5520 0.3 . 2 . . . . 72 LEU CD2 . 25140 1 367 . 1 1 73 73 LYS N N 15 121.3922 0.5 . 1 . 9224 . . 73 LYS N . 25140 1 368 . 1 1 73 73 LYS H H 1 8.4296 0.03 . 1 . 9222 . . 73 LYS H . 25140 1 369 . 1 1 73 73 LYS CA C 13 56.7136 0.3 . 1 . 7963 . . 73 LYS CA . 25140 1 370 . 1 1 73 73 LYS CD C 13 29.9890 0.3 . 1 . . . . 73 LYS CD . 25140 1 371 . 1 1 73 73 LYS HE3 H 1 3.1460 0.03 . 2 . . . . 73 LYS HE3 . 25140 1 372 . 1 1 75 75 ARG N N 15 129.8353 0.5 . 1 . 8999 . . 75 ARG N . 25140 1 373 . 1 1 75 75 ARG H H 1 7.9031 0.03 . 1 . 8997 . . 75 ARG H . 25140 1 374 . 1 1 75 75 ARG CA C 13 56.3000 0.3 . 1 . 7246 . . 75 ARG CA . 25140 1 375 . 1 1 75 75 ARG HA H 1 4.3320 0.03 . 1 . . . . 75 ARG HA . 25140 1 376 . 1 1 75 75 ARG CB C 13 30.2726 0.3 . 1 . 9506 . . 75 ARG CB . 25140 1 377 . 1 1 75 75 ARG HB3 H 1 1.8330 0.03 . 2 . 61802 . . 75 ARG HB3 . 25140 1 378 . 1 1 82 82 HIS N N 15 121.3526 0.5 . 1 . 8636 . . 82 HIS N . 25140 1 379 . 1 1 82 82 HIS H H 1 8.0752 0.03 . 1 . 8634 . . 82 HIS H . 25140 1 380 . 1 1 82 82 HIS CA C 13 56.0420 0.3 . 1 . 7759 . . 82 HIS CA . 25140 1 381 . 1 1 82 82 HIS HA H 1 4.5900 0.03 . 1 . . . . 82 HIS HA . 25140 1 382 . 1 1 82 82 HIS CB C 13 30.7497 0.3 . 1 . 7915 . . 82 HIS CB . 25140 1 383 . 1 1 82 82 HIS HB2 H 1 3.1150 0.03 . 2 . . . . 82 HIS HB2 . 25140 1 384 . 1 1 82 82 HIS HB3 H 1 3.1360 0.03 . 2 . 61739 . . 82 HIS HB3 . 25140 1 385 . 1 1 83 83 THR N N 15 115.1871 0.5 . 1 . 8861 . . 83 THR N . 25140 1 386 . 1 1 83 83 THR H H 1 8.1251 0.03 . 1 . 8859 . . 83 THR H . 25140 1 387 . 1 1 83 83 THR CA C 13 62.1517 0.3 . 1 . 9880 . . 83 THR CA . 25140 1 388 . 1 1 83 83 THR HA H 1 4.2420 0.03 . 1 . . . . 83 THR HA . 25140 1 389 . 1 1 83 83 THR CB C 13 69.6779 0.3 . 1 . 9883 . . 83 THR CB . 25140 1 390 . 1 1 83 83 THR HB H 1 4.2420 0.03 . 1 . . . . 83 THR HB . 25140 1 391 . 1 1 83 83 THR HG21 H 1 1.1570 0.03 . 1 . . . . 83 THR HG21 . 25140 1 392 . 1 1 83 83 THR HG22 H 1 1.1570 0.03 . 1 . . . . 83 THR HG21 . 25140 1 393 . 1 1 83 83 THR HG23 H 1 1.1570 0.03 . 1 . . . . 83 THR HG21 . 25140 1 394 . 1 1 84 84 GLY N N 15 110.9498 0.5 . 1 . 8927 . . 84 GLY N . 25140 1 395 . 1 1 84 84 GLY H H 1 8.4084 0.03 . 1 . 8925 . . 84 GLY H . 25140 1 396 . 1 1 84 84 GLY CA C 13 45.4275 0.3 . 1 . 7816 . . 84 GLY CA . 25140 1 397 . 1 1 84 84 GLY HA2 H 1 3.9690 0.03 . 2 . . . . 84 GLY HA2 . 25140 1 398 . 1 1 84 84 GLY HA3 H 1 3.9690 0.03 . 2 . . . . 84 GLY HA3 . 25140 1 399 . 1 1 85 85 ASP N N 15 120.3473 0.5 . 1 . 7847 . . 85 ASP N . 25140 1 400 . 1 1 85 85 ASP H H 1 8.2219 0.03 . 1 . 7845 . . 85 ASP H . 25140 1 401 . 1 1 85 85 ASP CA C 13 54.3761 0.3 . 1 . 10451 . . 85 ASP CA . 25140 1 402 . 1 1 85 85 ASP HA H 1 4.5890 0.03 . 1 . . . . 85 ASP HA . 25140 1 403 . 1 1 85 85 ASP CB C 13 41.3124 0.3 . 1 . 7846 . . 85 ASP CB . 25140 1 404 . 1 1 85 85 ASP HB3 H 1 2.6670 0.03 . 2 . 61997 . . 85 ASP HB3 . 25140 1 405 . 1 1 86 86 LEU N N 15 113.8839 0.5 . 1 . 9434 . . 86 LEU N . 25140 1 406 . 1 1 86 86 LEU H H 1 8.0854 0.03 . 1 . 9432 . . 86 LEU H . 25140 1 407 . 1 1 86 86 LEU CA C 13 56.3000 0.3 . 1 . 9898 . . 86 LEU CA . 25140 1 408 . 1 1 86 86 LEU HA H 1 4.3580 0.03 . 1 . 65420 . . 86 LEU HA . 25140 1 409 . 1 1 86 86 LEU CB C 13 41.2765 0.3 . 1 . 7621 . . 86 LEU CB . 25140 1 410 . 1 1 87 87 ASP N N 15 119.4379 0.5 . 1 . 8747 . . 87 ASP N . 25140 1 411 . 1 1 87 87 ASP H H 1 8.1983 0.03 . 1 . 8745 . . 87 ASP H . 25140 1 412 . 1 1 87 87 ASP CA C 13 51.4216 0.3 . 1 . 7999 . . 87 ASP CA . 25140 1 413 . 1 1 87 87 ASP CB C 13 39.1732 0.3 . 1 . 8017 . . 87 ASP CB . 25140 1 414 . 1 1 88 88 ARG CA C 13 58.3063 0.3 . 1 . 8080 . . 88 ARG CA . 25140 1 415 . 1 1 88 88 ARG HA H 1 4.5520 0.03 . 1 . . . . 88 ARG HA . 25140 1 416 . 1 1 88 88 ARG CB C 13 28.4381 0.3 . 1 . 8953 . . 88 ARG CB . 25140 1 417 . 1 1 89 89 HIS N N 15 111.3334 0.5 . 1 . 9479 . . 89 HIS N . 25140 1 418 . 1 1 89 89 HIS H H 1 8.2963 0.03 . 1 . 9477 . . 89 HIS H . 25140 1 419 . 1 1 89 89 HIS CB C 13 28.4723 0.3 . 1 . 9982 . . 89 HIS CB . 25140 1 420 . 1 1 90 90 GLY N N 15 109.7459 0.5 . 1 . 8987 . . 90 GLY N . 25140 1 421 . 1 1 90 90 GLY H H 1 8.0727 0.03 . 1 . 8985 . . 90 GLY H . 25140 1 422 . 1 1 90 90 GLY CA C 13 45.8287 0.3 . 1 . 8605 . . 90 GLY CA . 25140 1 423 . 1 1 90 90 GLY HA2 H 1 3.9090 0.03 . 2 . . . . 90 GLY HA2 . 25140 1 424 . 1 1 90 90 GLY HA3 H 1 3.9090 0.03 . 2 . . . . 90 GLY HA3 . 25140 1 425 . 1 1 91 91 GLU N N 15 120.8743 0.5 . 1 . 9287 . . 91 GLU N . 25140 1 426 . 1 1 91 91 GLU H H 1 8.3259 0.03 . 1 . 9285 . . 91 GLU H . 25140 1 427 . 1 1 91 91 GLU CA C 13 56.9691 0.3 . 1 . 7528 . . 91 GLU CA . 25140 1 428 . 1 1 91 91 GLU HA H 1 4.2330 0.03 . 1 . . . . 91 GLU HA . 25140 1 429 . 1 1 91 91 GLU CB C 13 30.2526 0.3 . 1 . 7900 . . 91 GLU CB . 25140 1 430 . 1 1 91 91 GLU HB3 H 1 1.9900 0.03 . 2 . 61784 . . 91 GLU HB3 . 25140 1 431 . 1 1 91 91 GLU CG C 13 36.2510 0.3 . 1 . . . . 91 GLU CG . 25140 1 432 . 1 1 91 91 GLU HG2 H 1 2.2570 0.03 . 2 . . . . 91 GLU HG2 . 25140 1 433 . 1 1 91 91 GLU HG3 H 1 2.2570 0.03 . 2 . . . . 91 GLU HG3 . 25140 1 434 . 1 1 92 92 LEU N N 15 122.0733 0.5 . 1 . 7655 . . 92 LEU N . 25140 1 435 . 1 1 92 92 LEU H H 1 8.2072 0.03 . 1 . 7653 . . 92 LEU H . 25140 1 436 . 1 1 92 92 LEU CA C 13 55.7483 0.3 . 1 . 7537 . . 92 LEU CA . 25140 1 437 . 1 1 92 92 LEU HA H 1 4.2840 0.03 . 1 . . . . 92 LEU HA . 25140 1 438 . 1 1 92 92 LEU CB C 13 42.1488 0.3 . 1 . 7597 . . 92 LEU CB . 25140 1 439 . 1 1 92 92 LEU HB2 H 1 1.6200 0.03 . 2 . . . . 92 LEU HB2 . 25140 1 440 . 1 1 92 92 LEU HB3 H 1 1.6200 0.03 . 2 . . . . 92 LEU HB3 . 25140 1 441 . 1 1 92 92 LEU HG H 1 1.6200 0.03 . 1 . . . . 92 LEU HG . 25140 1 442 . 1 1 92 92 LEU CD1 C 13 24.8240 0.3 . 2 . . . . 92 LEU CD1 . 25140 1 443 . 1 1 92 92 LEU HD11 H 1 0.8840 0.03 . 2 . . . . 92 LEU HD11 . 25140 1 444 . 1 1 92 92 LEU HD12 H 1 0.8840 0.03 . 2 . . . . 92 LEU HD11 . 25140 1 445 . 1 1 92 92 LEU HD13 H 1 0.8840 0.03 . 2 . . . . 92 LEU HD11 . 25140 1 446 . 1 1 92 92 LEU CD2 C 13 23.6760 0.3 . 2 . . . . 92 LEU CD2 . 25140 1 447 . 1 1 92 92 LEU HD21 H 1 0.8840 0.03 . 2 . . . . 92 LEU HD21 . 25140 1 448 . 1 1 92 92 LEU HD22 H 1 0.8840 0.03 . 2 . . . . 92 LEU HD21 . 25140 1 449 . 1 1 92 92 LEU HD23 H 1 0.8840 0.03 . 2 . . . . 92 LEU HD21 . 25140 1 450 . 1 1 93 93 LEU N N 15 122.0029 0.5 . 1 . 8465 . . 93 LEU N . 25140 1 451 . 1 1 93 93 LEU H H 1 8.0430 0.03 . 1 . 8463 . . 93 LEU H . 25140 1 452 . 1 1 93 93 LEU CA C 13 55.3927 0.3 . 1 . 7564 . . 93 LEU CA . 25140 1 453 . 1 1 93 93 LEU HA H 1 4.4370 0.03 . 1 . . . . 93 LEU HA . 25140 1 454 . 1 1 93 93 LEU CB C 13 42.2940 0.3 . 1 . . . . 93 LEU CB . 25140 1 455 . 1 1 93 93 LEU HB2 H 1 1.6380 0.03 . 2 . . . . 93 LEU HB2 . 25140 1 456 . 1 1 93 93 LEU HB3 H 1 1.6380 0.03 . 2 . . . . 93 LEU HB3 . 25140 1 457 . 1 1 93 93 LEU CG C 13 27.1210 0.3 . 1 . . . . 93 LEU CG . 25140 1 458 . 1 1 93 93 LEU HG H 1 1.5060 0.03 . 1 . . . . 93 LEU HG . 25140 1 459 . 1 1 93 93 LEU CD1 C 13 24.8910 0.3 . 2 . . . . 93 LEU CD1 . 25140 1 460 . 1 1 93 93 LEU HD11 H 1 0.9020 0.03 . 2 . . . . 93 LEU HD11 . 25140 1 461 . 1 1 93 93 LEU HD12 H 1 0.9020 0.03 . 2 . . . . 93 LEU HD11 . 25140 1 462 . 1 1 93 93 LEU HD13 H 1 0.9020 0.03 . 2 . . . . 93 LEU HD11 . 25140 1 463 . 1 1 93 93 LEU CD2 C 13 23.4960 0.3 . 2 . . . . 93 LEU CD2 . 25140 1 464 . 1 1 94 94 ARG N N 15 120.1695 0.5 . 1 . 9233 . . 94 ARG N . 25140 1 465 . 1 1 94 94 ARG H H 1 8.1873 0.03 . 1 . 9231 . . 94 ARG H . 25140 1 466 . 1 1 94 94 ARG CA C 13 56.5646 0.3 . 1 . 10488 . . 94 ARG CA . 25140 1 467 . 1 1 94 94 ARG HA H 1 4.3320 0.03 . 1 . . . . 94 ARG HA . 25140 1 468 . 1 1 94 94 ARG CB C 13 30.2566 0.3 . 1 . 10489 . . 94 ARG CB . 25140 1 469 . 1 1 94 94 ARG HB3 H 1 1.7470 0.03 . 2 . 61805 . . 94 ARG HB3 . 25140 1 470 . 1 1 95 95 LYS HA H 1 4.2560 0.03 . 1 . . . . 95 LYS HA . 25140 1 471 . 1 1 95 95 LYS HB2 H 1 1.8020 0.03 . 2 . . . . 95 LYS HB2 . 25140 1 472 . 1 1 95 95 LYS HB3 H 1 1.8020 0.03 . 2 . . . . 95 LYS HB3 . 25140 1 473 . 1 1 95 95 LYS HD2 H 1 1.6800 0.03 . 2 . . . . 95 LYS HD2 . 25140 1 474 . 1 1 95 95 LYS HD3 H 1 1.6800 0.03 . 2 . . . . 95 LYS HD3 . 25140 1 475 . 1 1 96 96 ILE HA H 1 4.1680 0.03 . 1 . . . . 96 ILE HA . 25140 1 476 . 1 1 96 96 ILE HB H 1 1.8550 0.03 . 1 . . . . 96 ILE HB . 25140 1 477 . 1 1 97 97 ASP HA H 1 4.6010 0.03 . 1 . . . . 97 ASP HA . 25140 1 478 . 1 1 97 97 ASP HB2 H 1 2.6560 0.03 . 2 . . . . 97 ASP HB2 . 25140 1 479 . 1 1 97 97 ASP HB3 H 1 2.6560 0.03 . 2 . . . . 97 ASP HB3 . 25140 1 480 . 1 1 99 99 PRO CA C 13 62.4934 0.3 . 1 . 10039 . . 99 PRO CA . 25140 1 481 . 1 1 99 99 PRO HA H 1 4.3890 0.03 . 1 . . . . 99 PRO HA . 25140 1 482 . 1 1 99 99 PRO CB C 13 32.7339 0.3 . 1 . 10040 . . 99 PRO CB . 25140 1 483 . 1 1 99 99 PRO HG2 H 1 2.0140 0.03 . 2 . . . . 99 PRO HG2 . 25140 1 484 . 1 1 99 99 PRO HG3 H 1 2.0140 0.03 . 2 . . . . 99 PRO HG3 . 25140 1 485 . 1 1 100 100 VAL N N 15 125.6010 0.5 . 1 . 8246 . . 100 VAL N . 25140 1 486 . 1 1 100 100 VAL H H 1 8.2580 0.03 . 1 . 8244 . . 100 VAL H . 25140 1 487 . 1 1 100 100 VAL CA C 13 62.3957 0.3 . 1 . 7285 . . 100 VAL CA . 25140 1 488 . 1 1 100 100 VAL HA H 1 4.0360 0.03 . 1 . . . . 100 VAL HA . 25140 1 489 . 1 1 100 100 VAL CB C 13 32.7541 0.3 . 1 . 7351 . . 100 VAL CB . 25140 1 490 . 1 1 100 100 VAL HB H 1 2.0220 0.03 . 1 . . . . 100 VAL HB . 25140 1 491 . 1 1 100 100 VAL CG2 C 13 21.0640 0.3 . 2 . . . . 100 VAL CG2 . 25140 1 492 . 1 1 100 100 VAL HG21 H 1 0.9400 0.03 . 2 . . . . 100 VAL HG21 . 25140 1 493 . 1 1 100 100 VAL HG22 H 1 0.9400 0.03 . 2 . . . . 100 VAL HG21 . 25140 1 494 . 1 1 100 100 VAL HG23 H 1 0.9400 0.03 . 2 . . . . 100 VAL HG21 . 25140 1 495 . 1 1 100 100 VAL CG1 C 13 21.0640 0.3 . 2 . . . . 100 VAL CG1 . 25140 1 496 . 1 1 100 100 VAL HG11 H 1 0.9400 0.03 . 2 . . . . 100 VAL HG11 . 25140 1 497 . 1 1 100 100 VAL HG12 H 1 0.9400 0.03 . 2 . . . . 100 VAL HG11 . 25140 1 498 . 1 1 100 100 VAL HG13 H 1 0.9400 0.03 . 2 . . . . 100 VAL HG11 . 25140 1 499 . 1 1 101 101 MET N N 15 124.7599 0.5 . 1 . 8294 . . 101 MET N . 25140 1 500 . 1 1 101 101 MET H H 1 8.4144 0.03 . 1 . 8292 . . 101 MET H . 25140 1 501 . 1 1 101 101 MET CA C 13 55.0486 0.3 . 1 . 7246 . . 101 MET CA . 25140 1 502 . 1 1 101 101 MET HA H 1 4.4870 0.03 . 1 . . . . 101 MET HA . 25140 1 503 . 1 1 101 101 MET CB C 13 33.0975 0.3 . 1 . 10016 . . 101 MET CB . 25140 1 504 . 1 1 101 101 MET HB3 H 1 2.1280 0.03 . 2 . 61787 . . 101 MET HB3 . 25140 1 505 . 1 1 101 101 MET CG C 13 31.9280 0.3 . 1 . . . . 101 MET CG . 25140 1 506 . 1 1 101 101 MET HG2 H 1 2.5580 0.03 . 2 . . . . 101 MET HG2 . 25140 1 507 . 1 1 101 101 MET HG3 H 1 2.5580 0.03 . 2 . . . . 101 MET HG3 . 25140 1 508 . 1 1 102 102 ALA N N 15 126.0951 0.5 . 1 . 7247 . . 102 ALA N . 25140 1 509 . 1 1 102 102 ALA H H 1 8.3034 0.03 . 1 . 7245 . . 102 ALA H . 25140 1 510 . 1 1 102 102 ALA CA C 13 52.2413 0.3 . 1 . 10017 . . 102 ALA CA . 25140 1 511 . 1 1 102 102 ALA HA H 1 4.3060 0.03 . 1 . . . . 102 ALA HA . 25140 1 512 . 1 1 102 102 ALA CB C 13 19.3690 0.3 . 1 . 8503 . . 102 ALA CB . 25140 1 513 . 1 1 102 102 ALA HB1 H 1 1.3510 0.03 . 1 . . . . 102 ALA HB1 . 25140 1 514 . 1 1 102 102 ALA HB2 H 1 1.3510 0.03 . 1 . . . . 102 ALA HB1 . 25140 1 515 . 1 1 102 102 ALA HB3 H 1 1.3510 0.03 . 1 . . . . 102 ALA HB1 . 25140 1 516 . 1 1 103 103 LYS N N 15 122.2971 0.5 . 1 . 9134 . . 103 LYS N . 25140 1 517 . 1 1 103 103 LYS H H 1 8.3143 0.03 . 1 . 9132 . . 103 LYS H . 25140 1 518 . 1 1 103 103 LYS CA C 13 54.1218 0.3 . 1 . 7534 . . 103 LYS CA . 25140 1 519 . 1 1 103 103 LYS HA H 1 4.2970 0.03 . 1 . . . . 103 LYS HA . 25140 1 520 . 1 1 103 103 LYS CB C 13 32.6709 0.3 . 1 . 10227 . . 103 LYS CB . 25140 1 521 . 1 1 103 103 LYS HB3 H 1 1.8680 0.03 . 2 . 62084 . . 103 LYS HB3 . 25140 1 522 . 1 1 106 106 ASP CA C 13 54.2836 0.3 . 1 . 10261 . . 106 ASP CA . 25140 1 523 . 1 1 106 106 ASP HA H 1 4.6590 0.03 . 1 . . . . 106 ASP HA . 25140 1 524 . 1 1 106 106 ASP CB C 13 41.3716 0.3 . 1 . 8881 . . 106 ASP CB . 25140 1 525 . 1 1 106 106 ASP HB2 H 1 2.7260 0.03 . 2 . . . . 106 ASP HB2 . 25140 1 526 . 1 1 106 106 ASP HB3 H 1 2.7260 0.03 . 2 . . . . 106 ASP HB3 . 25140 1 527 . 1 1 107 107 THR N N 15 114.2543 0.5 . 1 . 8114 . . 107 THR N . 25140 1 528 . 1 1 107 107 THR H H 1 8.1554 0.03 . 1 . 8112 . . 107 THR H . 25140 1 529 . 1 1 107 107 THR CA C 13 61.8622 0.3 . 1 . 10101 . . 107 THR CA . 25140 1 530 . 1 1 107 107 THR HA H 1 4.3590 0.03 . 1 . . . . 107 THR HA . 25140 1 531 . 1 1 107 107 THR CB C 13 69.4442 0.3 . 1 . 10100 . . 107 THR CB . 25140 1 532 . 1 1 107 107 THR HB H 1 4.3590 0.03 . 1 . . . . 107 THR HB . 25140 1 533 . 1 1 107 107 THR HG21 H 1 1.2070 0.03 . 1 . . . . 107 THR HG21 . 25140 1 534 . 1 1 107 107 THR HG22 H 1 1.2070 0.03 . 1 . . . . 107 THR HG21 . 25140 1 535 . 1 1 107 107 THR HG23 H 1 1.2070 0.03 . 1 . . . . 107 THR HG21 . 25140 1 536 . 1 1 108 108 SER N N 15 118.2133 0.5 . 1 . 8798 . . 108 SER N . 25140 1 537 . 1 1 108 108 SER H H 1 8.4007 0.03 . 1 . 8796 . . 108 SER H . 25140 1 538 . 1 1 108 108 SER CA C 13 62.0233 0.3 . 1 . 10400 . . 108 SER CA . 25140 1 539 . 1 1 108 108 SER HA H 1 4.1180 0.03 . 1 . . . . 108 SER HA . 25140 1 540 . 1 1 108 108 SER HB3 H 1 4.1180 0.03 . 2 . . . . 108 SER HB3 . 25140 1 541 . 1 1 109 109 ASP N N 15 126.8748 0.5 . 1 . 9026 . . 109 ASP N . 25140 1 542 . 1 1 109 109 ASP H H 1 8.4053 0.03 . 1 . 9024 . . 109 ASP H . 25140 1 543 . 1 1 109 109 ASP CA C 13 55.1337 0.3 . 1 . 10477 . . 109 ASP CA . 25140 1 544 . 1 1 109 109 ASP HA H 1 4.5100 0.03 . 1 . . . . 109 ASP HA . 25140 1 545 . 1 1 109 109 ASP CB C 13 42.4535 0.3 . 1 . 10478 . . 109 ASP CB . 25140 1 546 . 1 1 112 112 LYS CA C 13 57.2468 0.3 . 1 . 8533 . . 112 LYS CA . 25140 1 547 . 1 1 112 112 LYS HA H 1 4.1980 0.03 . 1 . . . . 112 LYS HA . 25140 1 548 . 1 1 112 112 LYS CB C 13 32.7803 0.3 . 1 . 10075 . . 112 LYS CB . 25140 1 549 . 1 1 112 112 LYS HB2 H 1 1.8340 0.03 . 2 . . . . 112 LYS HB2 . 25140 1 550 . 1 1 112 112 LYS HB3 H 1 1.8340 0.03 . 2 . . . . 112 LYS HB3 . 25140 1 551 . 1 1 112 112 LYS CG C 13 24.8740 0.3 . 1 . . . . 112 LYS CG . 25140 1 552 . 1 1 112 112 LYS HG2 H 1 1.4970 0.03 . 2 . . . . 112 LYS HG2 . 25140 1 553 . 1 1 112 112 LYS HG3 H 1 1.4970 0.03 . 2 . . . . 112 LYS HG3 . 25140 1 554 . 1 1 112 112 LYS CD C 13 29.1240 0.3 . 1 . . . . 112 LYS CD . 25140 1 555 . 1 1 112 112 LYS HD2 H 1 1.6900 0.03 . 2 . . . . 112 LYS HD2 . 25140 1 556 . 1 1 112 112 LYS HD3 H 1 1.6900 0.03 . 2 . . . . 112 LYS HD3 . 25140 1 557 . 1 1 112 112 LYS HE2 H 1 2.9930 0.03 . 2 . . . . 112 LYS HE2 . 25140 1 558 . 1 1 112 112 LYS HE3 H 1 2.9930 0.03 . 2 . . . . 112 LYS HE3 . 25140 1 559 . 1 1 113 113 ARG N N 15 121.0254 0.5 . 1 . 7919 . . 113 ARG N . 25140 1 560 . 1 1 113 113 ARG H H 1 8.1123 0.03 . 1 . 7917 . . 113 ARG H . 25140 1 561 . 1 1 113 113 ARG CA C 13 56.9123 0.3 . 1 . 10112 . . 113 ARG CA . 25140 1 562 . 1 1 113 113 ARG HA H 1 4.2370 0.03 . 1 . . . . 113 ARG HA . 25140 1 563 . 1 1 113 113 ARG CB C 13 30.6493 0.3 . 1 . 10071 . . 113 ARG CB . 25140 1 564 . 1 1 113 113 ARG HB2 H 1 1.8310 0.03 . 2 . . . . 113 ARG HB2 . 25140 1 565 . 1 1 113 113 ARG HB3 H 1 1.8310 0.03 . 2 . . . . 113 ARG HB3 . 25140 1 566 . 1 1 113 113 ARG CG C 13 27.1850 0.3 . 1 . . . . 113 ARG CG . 25140 1 567 . 1 1 113 113 ARG HD2 H 1 3.2000 0.03 . 2 . . . . 113 ARG HD2 . 25140 1 568 . 1 1 113 113 ARG HD3 H 1 3.2000 0.03 . 2 . . . . 113 ARG HD3 . 25140 1 569 . 1 1 114 114 ALA N N 15 123.8891 0.5 . 1 . 9086 . . 114 ALA N . 25140 1 570 . 1 1 114 114 ALA H H 1 8.1287 0.03 . 1 . 9084 . . 114 ALA H . 25140 1 571 . 1 1 114 114 ALA CA C 13 53.3064 0.3 . 1 . 10046 . . 114 ALA CA . 25140 1 572 . 1 1 114 114 ALA HA H 1 4.2400 0.03 . 1 . . . . 114 ALA HA . 25140 1 573 . 1 1 114 114 ALA CB C 13 18.8489 0.3 . 1 . 10047 . . 114 ALA CB . 25140 1 574 . 1 1 114 114 ALA HB1 H 1 1.4200 0.03 . 1 . . . . 114 ALA HB1 . 25140 1 575 . 1 1 114 114 ALA HB2 H 1 1.4200 0.03 . 1 . . . . 114 ALA HB1 . 25140 1 576 . 1 1 114 114 ALA HB3 H 1 1.4200 0.03 . 1 . . . . 114 ALA HB1 . 25140 1 577 . 1 1 115 115 LEU N N 15 120.2365 0.5 . 1 . 9194 . . 115 LEU N . 25140 1 578 . 1 1 115 115 LEU H H 1 8.0032 0.03 . 1 . 9192 . . 115 LEU H . 25140 1 579 . 1 1 115 115 LEU CA C 13 55.8328 0.3 . 1 . 10069 . . 115 LEU CA . 25140 1 580 . 1 1 115 115 LEU HA H 1 4.2720 0.03 . 1 . . . . 115 LEU HA . 25140 1 581 . 1 1 115 115 LEU CB C 13 42.2940 0.3 . 1 . . . . 115 LEU CB . 25140 1 582 . 1 1 115 115 LEU HB2 H 1 1.6380 0.03 . 2 . . . . 115 LEU HB2 . 25140 1 583 . 1 1 115 115 LEU HB3 H 1 1.6380 0.03 . 2 . . . . 115 LEU HB3 . 25140 1 584 . 1 1 115 115 LEU CG C 13 27.1210 0.3 . 1 . . . . 115 LEU CG . 25140 1 585 . 1 1 115 115 LEU HG H 1 1.5060 0.03 . 1 . . . . 115 LEU HG . 25140 1 586 . 1 1 115 115 LEU CD1 C 13 24.8910 0.3 . 2 . . . . 115 LEU CD1 . 25140 1 587 . 1 1 115 115 LEU HD11 H 1 0.9020 0.03 . 2 . . . . 115 LEU HD11 . 25140 1 588 . 1 1 115 115 LEU HD12 H 1 0.9020 0.03 . 2 . . . . 115 LEU HD11 . 25140 1 589 . 1 1 115 115 LEU HD13 H 1 0.9020 0.03 . 2 . . . . 115 LEU HD11 . 25140 1 590 . 1 1 115 115 LEU CD2 C 13 23.4960 0.3 . 2 . . . . 115 LEU CD2 . 25140 1 591 . 1 1 116 116 GLU N N 15 120.4167 0.5 . 1 . 9197 . . 116 GLU N . 25140 1 592 . 1 1 116 116 GLU H H 1 8.2074 0.03 . 1 . 9195 . . 116 GLU H . 25140 1 593 . 1 1 116 116 GLU CA C 13 57.0464 0.3 . 1 . 7699 . . 116 GLU CA . 25140 1 594 . 1 1 116 116 GLU HA H 1 4.2290 0.03 . 1 . . . . 116 GLU HA . 25140 1 595 . 1 1 116 116 GLU CB C 13 30.1115 0.3 . 1 . 8053 . . 116 GLU CB . 25140 1 596 . 1 1 116 116 GLU HB3 H 1 1.9900 0.03 . 2 . 61784 . . 116 GLU HB3 . 25140 1 597 . 1 1 116 116 GLU CG C 13 36.3730 0.3 . 1 . . . . 116 GLU CG . 25140 1 598 . 1 1 116 116 GLU HG2 H 1 2.3100 0.03 . 2 . . . . 116 GLU HG2 . 25140 1 599 . 1 1 116 116 GLU HG3 H 1 2.3100 0.03 . 2 . . . . 116 GLU HG3 . 25140 1 600 . 1 1 117 117 MET N N 15 120.1246 0.5 . 1 . 7757 . . 117 MET N . 25140 1 601 . 1 1 117 117 MET H H 1 8.2359 0.03 . 1 . 7755 . . 117 MET H . 25140 1 602 . 1 1 117 117 MET CA C 13 55.8083 0.3 . 1 . 7756 . . 117 MET CA . 25140 1 603 . 1 1 117 117 MET HA H 1 4.3710 0.03 . 1 . . . . 117 MET HA . 25140 1 604 . 1 1 117 117 MET CB C 13 33.2670 0.3 . 1 . . . . 117 MET CB . 25140 1 605 . 1 1 117 117 MET HB2 H 1 1.9900 0.03 . 2 . 61784 . . 117 MET HB3 . 25140 1 606 . 1 1 117 117 MET HB3 H 1 1.9900 0.03 . 2 . 61784 . . 117 MET HB3 . 25140 1 607 . 1 1 117 117 MET CG C 13 32.5000 0.3 . 1 . . . . 117 MET CG . 25140 1 608 . 1 1 117 117 MET HG2 H 1 2.3780 0.03 . 2 . 61772 . . 117 MET HG3 . 25140 1 609 . 1 1 117 117 MET HG3 H 1 2.3780 0.03 . 2 . 61772 . . 117 MET HG3 . 25140 1 610 . 1 1 117 117 MET HE1 H 1 1.8270 0.03 . 1 . . . . 117 MET HE1 . 25140 1 611 . 1 1 117 117 MET HE2 H 1 1.8270 0.03 . 1 . . . . 117 MET HE1 . 25140 1 612 . 1 1 117 117 MET HE3 H 1 1.8270 0.03 . 1 . . . . 117 MET HE1 . 25140 1 613 . 1 1 118 118 CYS N N 15 123.5352 0.5 . 1 . 7415 . . 118 CYS N . 25140 1 614 . 1 1 118 118 CYS H H 1 8.4421 0.03 . 1 . 7413 . . 118 CYS H . 25140 1 615 . 1 1 118 118 CYS CB C 13 29.8232 0.3 . 1 . 10048 . . 118 CYS CB . 25140 1 616 . 1 1 119 119 GLY CA C 13 45.5543 0.3 . 1 . 10241 . . 119 GLY CA . 25140 1 617 . 1 1 120 120 GLY CA C 13 45.2808 0.3 . 1 . 7819 . . 120 GLY CA . 25140 1 618 . 1 1 121 121 ASP CA C 13 54.3819 0.3 . 1 . 7750 . . 121 ASP CA . 25140 1 619 . 1 1 121 121 ASP HA H 1 4.4880 0.03 . 1 . . . . 121 ASP HA . 25140 1 620 . 1 1 121 121 ASP CB C 13 41.1559 0.3 . 1 . 7843 . . 121 ASP CB . 25140 1 621 . 1 1 121 121 ASP HB3 H 1 2.6210 0.03 . 2 . 61766 . . 121 ASP HB3 . 25140 1 622 . 1 1 122 122 LYS CA C 13 55.8741 0.3 . 1 . 10052 . . 122 LYS CA . 25140 1 623 . 1 1 122 122 LYS HA H 1 4.4920 0.03 . 1 . 61949 . . 122 LYS HA . 25140 1 624 . 1 1 122 122 LYS CB C 13 33.3483 0.3 . 1 . 10211 . . 122 LYS CB . 25140 1 625 . 1 1 122 122 LYS HB3 H 1 1.9840 0.03 . 2 . 62051 . . 122 LYS HB3 . 25140 1 626 . 1 1 123 123 GLU N N 15 123.5971 0.5 . 1 . 9095 . . 123 GLU N . 25140 1 stop_ save_