data_53610 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53610 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments of KABLE1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-10 _Entry.Accession_date 2026-03-10 _Entry.Last_release_date 2026-03-10 _Entry.Original_release_date 2026-03-10 _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 Sagar Bhattacharya . . . 0000-0002-8020-9255 53610 2 Alexander Volkov . . . 0000-0002-0103-059X 53610 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53610 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 370 53610 '15N chemical shifts' 120 53610 '1H chemical shifts' 120 53610 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 . . 2026-06-05 . original BMRB . 53610 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53613 '1H, 13C, and 15N chemical shift assignments of KABLE1 bound to 6-NBT' 53610 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53610 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42082787 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Emergence of specific binding and catalysis from a designed generalist binding protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem.' _Citation.Journal_name_full 'Nature chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1755-4349 _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 . _Citation.Page_last . _Citation.Year 2026 _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 Yuda Chen Y. . . . 53610 1 2 Sagar Bhattacharya S. . . . 53610 1 3 Lena Bergmann L. . . . 53610 1 4 Galen Correy G. J. . . 53610 1 5 Sophia Tan S. K. . . 53610 1 6 Kaipeng Hou K. . . . 53610 1 7 Justin Biel J. T. . . 53610 1 8 Lei Lu L. . . . 53610 1 9 Ian Bakanas I. . . . 53610 1 10 Jason Gestwicki J. E. . . 53610 1 11 Alexander Volkov A. N. . . 53610 1 12 Ivan Korendovych I. V. . . 53610 1 13 Nicholas Polizzi N. F. . . 53610 1 14 James Fraser J. S. . . 53610 1 15 William DeGrado W. F. . . 53610 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53610 _Assembly.ID 1 _Assembly.Name KABLE1 _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 KABLE1 1 $entity_1 . . yes native no no . . . 53610 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53610 _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 ; SLKEKFEEYEKIGKRILELL QEARDAFEAGDLARVDELLR ELKELFKKDLKLAEEMKKEA EEAGNKEAVELLEEQLERLK KIQAMFEEAVEAFRAGDRER FGELLEKIIEEGKALLPLVE KIKEAI ; _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 126 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . SER . 53610 1 2 . LEU . 53610 1 3 . LYS . 53610 1 4 . GLU . 53610 1 5 . LYS . 53610 1 6 . PHE . 53610 1 7 . GLU . 53610 1 8 . GLU . 53610 1 9 . TYR . 53610 1 10 . GLU . 53610 1 11 . LYS . 53610 1 12 . ILE . 53610 1 13 . GLY . 53610 1 14 . LYS . 53610 1 15 . ARG . 53610 1 16 . ILE . 53610 1 17 . LEU . 53610 1 18 . GLU . 53610 1 19 . LEU . 53610 1 20 . LEU . 53610 1 21 . GLN . 53610 1 22 . GLU . 53610 1 23 . ALA . 53610 1 24 . ARG . 53610 1 25 . ASP . 53610 1 26 . ALA . 53610 1 27 . PHE . 53610 1 28 . GLU . 53610 1 29 . ALA . 53610 1 30 . GLY . 53610 1 31 . ASP . 53610 1 32 . LEU . 53610 1 33 . ALA . 53610 1 34 . ARG . 53610 1 35 . VAL . 53610 1 36 . ASP . 53610 1 37 . GLU . 53610 1 38 . LEU . 53610 1 39 . LEU . 53610 1 40 . ARG . 53610 1 41 . GLU . 53610 1 42 . LEU . 53610 1 43 . LYS . 53610 1 44 . GLU . 53610 1 45 . LEU . 53610 1 46 . PHE . 53610 1 47 . LYS . 53610 1 48 . LYS . 53610 1 49 . ASP . 53610 1 50 . LEU . 53610 1 51 . LYS . 53610 1 52 . LEU . 53610 1 53 . ALA . 53610 1 54 . GLU . 53610 1 55 . GLU . 53610 1 56 . MET . 53610 1 57 . LYS . 53610 1 58 . LYS . 53610 1 59 . GLU . 53610 1 60 . ALA . 53610 1 61 . GLU . 53610 1 62 . GLU . 53610 1 63 . ALA . 53610 1 64 . GLY . 53610 1 65 . ASN . 53610 1 66 . LYS . 53610 1 67 . GLU . 53610 1 68 . ALA . 53610 1 69 . VAL . 53610 1 70 . GLU . 53610 1 71 . LEU . 53610 1 72 . LEU . 53610 1 73 . GLU . 53610 1 74 . GLU . 53610 1 75 . GLN . 53610 1 76 . LEU . 53610 1 77 . GLU . 53610 1 78 . ARG . 53610 1 79 . LEU . 53610 1 80 . LYS . 53610 1 81 . LYS . 53610 1 82 . ILE . 53610 1 83 . GLN . 53610 1 84 . ALA . 53610 1 85 . MET . 53610 1 86 . PHE . 53610 1 87 . GLU . 53610 1 88 . GLU . 53610 1 89 . ALA . 53610 1 90 . VAL . 53610 1 91 . GLU . 53610 1 92 . ALA . 53610 1 93 . PHE . 53610 1 94 . ARG . 53610 1 95 . ALA . 53610 1 96 . GLY . 53610 1 97 . ASP . 53610 1 98 . ARG . 53610 1 99 . GLU . 53610 1 100 . ARG . 53610 1 101 . PHE . 53610 1 102 . GLY . 53610 1 103 . GLU . 53610 1 104 . LEU . 53610 1 105 . LEU . 53610 1 106 . GLU . 53610 1 107 . LYS . 53610 1 108 . ILE . 53610 1 109 . ILE . 53610 1 110 . GLU . 53610 1 111 . GLU . 53610 1 112 . GLY . 53610 1 113 . LYS . 53610 1 114 . ALA . 53610 1 115 . LEU . 53610 1 116 . LEU . 53610 1 117 . PRO . 53610 1 118 . LEU . 53610 1 119 . VAL . 53610 1 120 . GLU . 53610 1 121 . LYS . 53610 1 122 . ILE . 53610 1 123 . LYS . 53610 1 124 . GLU . 53610 1 125 . ALA . 53610 1 126 . ILE . 53610 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 . SER 1 1 53610 1 . LEU 2 2 53610 1 . LYS 3 3 53610 1 . GLU 4 4 53610 1 . LYS 5 5 53610 1 . PHE 6 6 53610 1 . GLU 7 7 53610 1 . GLU 8 8 53610 1 . TYR 9 9 53610 1 . GLU 10 10 53610 1 . LYS 11 11 53610 1 . ILE 12 12 53610 1 . GLY 13 13 53610 1 . LYS 14 14 53610 1 . ARG 15 15 53610 1 . ILE 16 16 53610 1 . LEU 17 17 53610 1 . GLU 18 18 53610 1 . LEU 19 19 53610 1 . LEU 20 20 53610 1 . GLN 21 21 53610 1 . GLU 22 22 53610 1 . ALA 23 23 53610 1 . ARG 24 24 53610 1 . ASP 25 25 53610 1 . ALA 26 26 53610 1 . PHE 27 27 53610 1 . GLU 28 28 53610 1 . ALA 29 29 53610 1 . GLY 30 30 53610 1 . ASP 31 31 53610 1 . LEU 32 32 53610 1 . ALA 33 33 53610 1 . ARG 34 34 53610 1 . VAL 35 35 53610 1 . ASP 36 36 53610 1 . GLU 37 37 53610 1 . LEU 38 38 53610 1 . LEU 39 39 53610 1 . ARG 40 40 53610 1 . GLU 41 41 53610 1 . LEU 42 42 53610 1 . LYS 43 43 53610 1 . GLU 44 44 53610 1 . LEU 45 45 53610 1 . PHE 46 46 53610 1 . LYS 47 47 53610 1 . LYS 48 48 53610 1 . ASP 49 49 53610 1 . LEU 50 50 53610 1 . LYS 51 51 53610 1 . LEU 52 52 53610 1 . ALA 53 53 53610 1 . GLU 54 54 53610 1 . GLU 55 55 53610 1 . MET 56 56 53610 1 . LYS 57 57 53610 1 . LYS 58 58 53610 1 . GLU 59 59 53610 1 . ALA 60 60 53610 1 . GLU 61 61 53610 1 . GLU 62 62 53610 1 . ALA 63 63 53610 1 . GLY 64 64 53610 1 . ASN 65 65 53610 1 . LYS 66 66 53610 1 . GLU 67 67 53610 1 . ALA 68 68 53610 1 . VAL 69 69 53610 1 . GLU 70 70 53610 1 . LEU 71 71 53610 1 . LEU 72 72 53610 1 . GLU 73 73 53610 1 . GLU 74 74 53610 1 . GLN 75 75 53610 1 . LEU 76 76 53610 1 . GLU 77 77 53610 1 . ARG 78 78 53610 1 . LEU 79 79 53610 1 . LYS 80 80 53610 1 . LYS 81 81 53610 1 . ILE 82 82 53610 1 . GLN 83 83 53610 1 . ALA 84 84 53610 1 . MET 85 85 53610 1 . PHE 86 86 53610 1 . GLU 87 87 53610 1 . GLU 88 88 53610 1 . ALA 89 89 53610 1 . VAL 90 90 53610 1 . GLU 91 91 53610 1 . ALA 92 92 53610 1 . PHE 93 93 53610 1 . ARG 94 94 53610 1 . ALA 95 95 53610 1 . GLY 96 96 53610 1 . ASP 97 97 53610 1 . ARG 98 98 53610 1 . GLU 99 99 53610 1 . ARG 100 100 53610 1 . PHE 101 101 53610 1 . GLY 102 102 53610 1 . GLU 103 103 53610 1 . LEU 104 104 53610 1 . LEU 105 105 53610 1 . GLU 106 106 53610 1 . LYS 107 107 53610 1 . ILE 108 108 53610 1 . ILE 109 109 53610 1 . GLU 110 110 53610 1 . GLU 111 111 53610 1 . GLY 112 112 53610 1 . LYS 113 113 53610 1 . ALA 114 114 53610 1 . LEU 115 115 53610 1 . LEU 116 116 53610 1 . PRO 117 117 53610 1 . LEU 118 118 53610 1 . VAL 119 119 53610 1 . GLU 120 120 53610 1 . LYS 121 121 53610 1 . ILE 122 122 53610 1 . LYS 123 123 53610 1 . GLU 124 124 53610 1 . ALA 125 125 53610 1 . ILE 126 126 53610 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 53610 _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 . . organism . 'engineered protein' . . . . . engineered protein . . . . . . . . . . . . . 53610 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 53610 _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' . . . Escherichia coli . . . plasmid . . pET11a . . . 53610 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53610 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 KABLE1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.4 . . mM . . . . 53610 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 53610 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53610 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 53610 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 53610 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 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' 118 . mM 53610 1 pH 6.9 . pH 53610 1 pressure 1 . atm 53610 1 temperature 298 . K 53610 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53610 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53610 1 processing . 53610 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53610 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53610 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53610 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53610 3 'data analysis' . 53610 3 'peak picking' . 53610 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 53610 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'spectrometer 1' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 53610 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53610 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53610 1 3 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53610 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53610 1 5 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53610 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 53610 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'shifts 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 . . . . . 53610 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53610 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53610 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 53610 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name kable1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53610 1 2 '3D HNCACB' . . . 53610 1 3 '3D HN(CO)CACB' . . . 53610 1 4 '3D HNCO' . . . 53610 1 5 '3D HN(CA)CO' . . . 53610 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 . . 53610 1 2 $software_2 . . 53610 1 3 $software_3 . . 53610 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 SER C C 13 175.3358 0.4 . 1 . . . . . 1 SER C . 53610 1 2 . 1 . 1 1 1 SER CA C 13 58.2425 0.4 . 1 . . . . . 1 SER CA . 53610 1 3 . 1 . 1 1 1 SER CB C 13 64.57266 0.4 . 1 . . . . . 1 SER CB . 53610 1 4 . 1 . 1 2 2 LEU H H 1 8.56055 0.04 . 1 . . . . . 2 LEU H . 53610 1 5 . 1 . 1 2 2 LEU C C 13 178.08488 0.4 . 1 . . . . . 2 LEU C . 53610 1 6 . 1 . 1 2 2 LEU CA C 13 58.7068 0.4 . 1 . . . . . 2 LEU CA . 53610 1 7 . 1 . 1 2 2 LEU CB C 13 41.84369 0.4 . 1 . . . . . 2 LEU CB . 53610 1 8 . 1 . 1 2 2 LEU N N 15 123.57411 0.2 . 1 . . . . . 2 LEU N . 53610 1 9 . 1 . 1 3 3 LYS H H 1 8.12921 0.04 . 1 . . . . . 3 LYS H . 53610 1 10 . 1 . 1 3 3 LYS C C 13 178.71063 0.4 . 1 . . . . . 3 LYS C . 53610 1 11 . 1 . 1 3 3 LYS CA C 13 60.13219 0.4 . 1 . . . . . 3 LYS CA . 53610 1 12 . 1 . 1 3 3 LYS CB C 13 32.41017 0.4 . 1 . . . . . 3 LYS CB . 53610 1 13 . 1 . 1 3 3 LYS N N 15 117.87906 0.2 . 1 . . . . . 3 LYS N . 53610 1 14 . 1 . 1 4 4 GLU H H 1 7.88216 0.04 . 1 . . . . . 4 GLU H . 53610 1 15 . 1 . 1 4 4 GLU C C 13 180.3538 0.4 . 1 . . . . . 4 GLU C . 53610 1 16 . 1 . 1 4 4 GLU CA C 13 59.53103 0.4 . 1 . . . . . 4 GLU CA . 53610 1 17 . 1 . 1 4 4 GLU CB C 13 29.69471 0.4 . 1 . . . . . 4 GLU CB . 53610 1 18 . 1 . 1 4 4 GLU N N 15 119.23643 0.2 . 1 . . . . . 4 GLU N . 53610 1 19 . 1 . 1 5 5 LYS H H 1 8.21066 0.04 . 1 . . . . . 5 LYS H . 53610 1 20 . 1 . 1 5 5 LYS C C 13 178.08334 0.4 . 1 . . . . . 5 LYS C . 53610 1 21 . 1 . 1 5 5 LYS CA C 13 60.00728 0.4 . 1 . . . . . 5 LYS CA . 53610 1 22 . 1 . 1 5 5 LYS CB C 13 33.17641 0.4 . 1 . . . . . 5 LYS CB . 53610 1 23 . 1 . 1 5 5 LYS N N 15 120.86764 0.2 . 1 . . . . . 5 LYS N . 53610 1 24 . 1 . 1 6 6 PHE H H 1 8.69652 0.04 . 1 . . . . . 6 PHE H . 53610 1 25 . 1 . 1 6 6 PHE C C 13 176.45009 0.4 . 1 . . . . . 6 PHE C . 53610 1 26 . 1 . 1 6 6 PHE CA C 13 62.43035 0.4 . 1 . . . . . 6 PHE CA . 53610 1 27 . 1 . 1 6 6 PHE CB C 13 38.90993 0.4 . 1 . . . . . 6 PHE CB . 53610 1 28 . 1 . 1 6 6 PHE N N 15 120.06313 0.2 . 1 . . . . . 6 PHE N . 53610 1 29 . 1 . 1 7 7 GLU H H 1 8.06521 0.04 . 1 . . . . . 7 GLU H . 53610 1 30 . 1 . 1 7 7 GLU C C 13 179.5002 0.4 . 1 . . . . . 7 GLU C . 53610 1 31 . 1 . 1 7 7 GLU CA C 13 59.6943 0.4 . 1 . . . . . 7 GLU CA . 53610 1 32 . 1 . 1 7 7 GLU CB C 13 29.29986 0.4 . 1 . . . . . 7 GLU CB . 53610 1 33 . 1 . 1 7 7 GLU N N 15 118.44723 0.2 . 1 . . . . . 7 GLU N . 53610 1 34 . 1 . 1 8 8 GLU H H 1 7.30003 0.04 . 1 . . . . . 8 GLU H . 53610 1 35 . 1 . 1 8 8 GLU C C 13 177.47391 0.4 . 1 . . . . . 8 GLU C . 53610 1 36 . 1 . 1 8 8 GLU CA C 13 59.22746 0.4 . 1 . . . . . 8 GLU CA . 53610 1 37 . 1 . 1 8 8 GLU CB C 13 29.44796 0.4 . 1 . . . . . 8 GLU CB . 53610 1 38 . 1 . 1 8 8 GLU N N 15 119.79357 0.2 . 1 . . . . . 8 GLU N . 53610 1 39 . 1 . 1 9 9 TYR H H 1 8.57034 0.04 . 1 . . . . . 9 TYR H . 53610 1 40 . 1 . 1 9 9 TYR C C 13 178.72827 0.4 . 1 . . . . . 9 TYR C . 53610 1 41 . 1 . 1 9 9 TYR CA C 13 60.64097 0.4 . 1 . . . . . 9 TYR CA . 53610 1 42 . 1 . 1 9 9 TYR CB C 13 39.4398 0.4 . 1 . . . . . 9 TYR CB . 53610 1 43 . 1 . 1 9 9 TYR N N 15 122.07369 0.2 . 1 . . . . . 9 TYR N . 53610 1 44 . 1 . 1 10 10 GLU H H 1 8.8587 0.04 . 1 . . . . . 10 GLU H . 53610 1 45 . 1 . 1 10 10 GLU C C 13 178.14754 0.4 . 1 . . . . . 10 GLU C . 53610 1 46 . 1 . 1 10 10 GLU CA C 13 59.41165 0.4 . 1 . . . . . 10 GLU CA . 53610 1 47 . 1 . 1 10 10 GLU CB C 13 29.19978 0.4 . 1 . . . . . 10 GLU CB . 53610 1 48 . 1 . 1 10 10 GLU N N 15 121.88257 0.2 . 1 . . . . . 10 GLU N . 53610 1 49 . 1 . 1 11 11 LYS H H 1 7.28604 0.04 . 1 . . . . . 11 LYS H . 53610 1 50 . 1 . 1 11 11 LYS C C 13 179.9772 0.4 . 1 . . . . . 11 LYS C . 53610 1 51 . 1 . 1 11 11 LYS CA C 13 59.92356 0.4 . 1 . . . . . 11 LYS CA . 53610 1 52 . 1 . 1 11 11 LYS CB C 13 32.57542 0.4 . 1 . . . . . 11 LYS CB . 53610 1 53 . 1 . 1 11 11 LYS N N 15 118.92619 0.2 . 1 . . . . . 11 LYS N . 53610 1 54 . 1 . 1 12 12 ILE H H 1 8.24295 0.04 . 1 . . . . . 12 ILE H . 53610 1 55 . 1 . 1 12 12 ILE C C 13 177.60799 0.4 . 1 . . . . . 12 ILE C . 53610 1 56 . 1 . 1 12 12 ILE CA C 13 65.1508 0.4 . 1 . . . . . 12 ILE CA . 53610 1 57 . 1 . 1 12 12 ILE CB C 13 37.08207 0.4 . 1 . . . . . 12 ILE CB . 53610 1 58 . 1 . 1 12 12 ILE N N 15 121.41935 0.2 . 1 . . . . . 12 ILE N . 53610 1 59 . 1 . 1 13 13 GLY H H 1 7.80188 0.04 . 1 . . . . . 13 GLY H . 53610 1 60 . 1 . 1 13 13 GLY C C 13 176.04477 0.4 . 1 . . . . . 13 GLY C . 53610 1 61 . 1 . 1 13 13 GLY CA C 13 47.73006 0.4 . 1 . . . . . 13 GLY CA . 53610 1 62 . 1 . 1 13 13 GLY N N 15 107.54777 0.2 . 1 . . . . . 13 GLY N . 53610 1 63 . 1 . 1 14 14 LYS H H 1 7.57774 0.04 . 1 . . . . . 14 LYS H . 53610 1 64 . 1 . 1 14 14 LYS C C 13 179.00985 0.4 . 1 . . . . . 14 LYS C . 53610 1 65 . 1 . 1 14 14 LYS CA C 13 59.80609 0.4 . 1 . . . . . 14 LYS CA . 53610 1 66 . 1 . 1 14 14 LYS CB C 13 32.62173 0.4 . 1 . . . . . 14 LYS CB . 53610 1 67 . 1 . 1 14 14 LYS N N 15 119.39219 0.2 . 1 . . . . . 14 LYS N . 53610 1 68 . 1 . 1 15 15 ARG C C 13 177.89049 0.4 . 1 . . . . . 15 ARG C . 53610 1 69 . 1 . 1 15 15 ARG CA C 13 58.1295 0.4 . 1 . . . . . 15 ARG CA . 53610 1 70 . 1 . 1 15 15 ARG CB C 13 29.3891 0.4 . 1 . . . . . 15 ARG CB . 53610 1 71 . 1 . 1 16 16 ILE H H 1 8.57249 0.04 . 1 . . . . . 16 ILE H . 53610 1 72 . 1 . 1 16 16 ILE C C 13 177.34384 0.4 . 1 . . . . . 16 ILE C . 53610 1 73 . 1 . 1 16 16 ILE CA C 13 65.84235 0.4 . 1 . . . . . 16 ILE CA . 53610 1 74 . 1 . 1 16 16 ILE CB C 13 37.64911 0.4 . 1 . . . . . 16 ILE CB . 53610 1 75 . 1 . 1 16 16 ILE N N 15 119.69238 0.2 . 1 . . . . . 16 ILE N . 53610 1 76 . 1 . 1 17 17 LEU H H 1 7.16529 0.04 . 1 . . . . . 17 LEU H . 53610 1 77 . 1 . 1 17 17 LEU C C 13 179.5039 0.4 . 1 . . . . . 17 LEU C . 53610 1 78 . 1 . 1 17 17 LEU CA C 13 58.00066 0.4 . 1 . . . . . 17 LEU CA . 53610 1 79 . 1 . 1 17 17 LEU CB C 13 41.28767 0.4 . 1 . . . . . 17 LEU CB . 53610 1 80 . 1 . 1 17 17 LEU N N 15 118.08997 0.2 . 1 . . . . . 17 LEU N . 53610 1 81 . 1 . 1 18 18 GLU H H 1 7.85903 0.04 . 1 . . . . . 18 GLU H . 53610 1 82 . 1 . 1 18 18 GLU C C 13 179.95763 0.4 . 1 . . . . . 18 GLU C . 53610 1 83 . 1 . 1 18 18 GLU CA C 13 59.62879 0.4 . 1 . . . . . 18 GLU CA . 53610 1 84 . 1 . 1 18 18 GLU CB C 13 29.83772 0.4 . 1 . . . . . 18 GLU CB . 53610 1 85 . 1 . 1 18 18 GLU N N 15 119.79201 0.2 . 1 . . . . . 18 GLU N . 53610 1 86 . 1 . 1 19 19 LEU H H 1 8.68296 0.04 . 1 . . . . . 19 LEU H . 53610 1 87 . 1 . 1 19 19 LEU C C 13 179.75106 0.4 . 1 . . . . . 19 LEU C . 53610 1 88 . 1 . 1 19 19 LEU CA C 13 57.83051 0.4 . 1 . . . . . 19 LEU CA . 53610 1 89 . 1 . 1 19 19 LEU CB C 13 41.45583 0.4 . 1 . . . . . 19 LEU CB . 53610 1 90 . 1 . 1 19 19 LEU N N 15 120.14348 0.2 . 1 . . . . . 19 LEU N . 53610 1 91 . 1 . 1 20 20 LEU H H 1 8.64524 0.04 . 1 . . . . . 20 LEU H . 53610 1 92 . 1 . 1 20 20 LEU C C 13 178.8601 0.4 . 1 . . . . . 20 LEU C . 53610 1 93 . 1 . 1 20 20 LEU CA C 13 58.30328 0.4 . 1 . . . . . 20 LEU CA . 53610 1 94 . 1 . 1 20 20 LEU CB C 13 42.83189 0.4 . 1 . . . . . 20 LEU CB . 53610 1 95 . 1 . 1 20 20 LEU N N 15 120.75046 0.2 . 1 . . . . . 20 LEU N . 53610 1 96 . 1 . 1 21 21 GLN H H 1 7.62341 0.04 . 1 . . . . . 21 GLN H . 53610 1 97 . 1 . 1 21 21 GLN C C 13 178.09211 0.4 . 1 . . . . . 21 GLN C . 53610 1 98 . 1 . 1 21 21 GLN CA C 13 59.25359 0.4 . 1 . . . . . 21 GLN CA . 53610 1 99 . 1 . 1 21 21 GLN CB C 13 28.5451 0.4 . 1 . . . . . 21 GLN CB . 53610 1 100 . 1 . 1 21 21 GLN N N 15 116.98914 0.2 . 1 . . . . . 21 GLN N . 53610 1 101 . 1 . 1 22 22 GLU H H 1 8.20588 0.04 . 1 . . . . . 22 GLU H . 53610 1 102 . 1 . 1 22 22 GLU C C 13 179.37351 0.4 . 1 . . . . . 22 GLU C . 53610 1 103 . 1 . 1 22 22 GLU CA C 13 59.77894 0.4 . 1 . . . . . 22 GLU CA . 53610 1 104 . 1 . 1 22 22 GLU CB C 13 29.21773 0.4 . 1 . . . . . 22 GLU CB . 53610 1 105 . 1 . 1 22 22 GLU N N 15 120.88367 0.2 . 1 . . . . . 22 GLU N . 53610 1 106 . 1 . 1 23 23 ALA H H 1 8.87658 0.04 . 1 . . . . . 23 ALA H . 53610 1 107 . 1 . 1 23 23 ALA C C 13 178.53957 0.4 . 1 . . . . . 23 ALA C . 53610 1 108 . 1 . 1 23 23 ALA CA C 13 55.42087 0.4 . 1 . . . . . 23 ALA CA . 53610 1 109 . 1 . 1 23 23 ALA CB C 13 16.28331 0.4 . 1 . . . . . 23 ALA CB . 53610 1 110 . 1 . 1 23 23 ALA N N 15 123.09845 0.2 . 1 . . . . . 23 ALA N . 53610 1 111 . 1 . 1 24 24 ARG H H 1 8.06106 0.04 . 1 . . . . . 24 ARG H . 53610 1 112 . 1 . 1 24 24 ARG C C 13 178.18396 0.4 . 1 . . . . . 24 ARG C . 53610 1 113 . 1 . 1 24 24 ARG CA C 13 60.16745 0.4 . 1 . . . . . 24 ARG CA . 53610 1 114 . 1 . 1 24 24 ARG CB C 13 29.32484 0.4 . 1 . . . . . 24 ARG CB . 53610 1 115 . 1 . 1 24 24 ARG N N 15 120.01612 0.2 . 1 . . . . . 24 ARG N . 53610 1 116 . 1 . 1 25 25 ASP H H 1 8.21467 0.04 . 1 . . . . . 25 ASP H . 53610 1 117 . 1 . 1 25 25 ASP C C 13 179.36577 0.4 . 1 . . . . . 25 ASP C . 53610 1 118 . 1 . 1 25 25 ASP CA C 13 57.64172 0.4 . 1 . . . . . 25 ASP CA . 53610 1 119 . 1 . 1 25 25 ASP CB C 13 39.91827 0.4 . 1 . . . . . 25 ASP CB . 53610 1 120 . 1 . 1 25 25 ASP N N 15 120.57518 0.2 . 1 . . . . . 25 ASP N . 53610 1 121 . 1 . 1 26 26 ALA H H 1 8.68276 0.04 . 1 . . . . . 26 ALA H . 53610 1 122 . 1 . 1 26 26 ALA C C 13 178.86303 0.4 . 1 . . . . . 26 ALA C . 53610 1 123 . 1 . 1 26 26 ALA CA C 13 55.02561 0.4 . 1 . . . . . 26 ALA CA . 53610 1 124 . 1 . 1 26 26 ALA CB C 13 17.41239 0.4 . 1 . . . . . 26 ALA CB . 53610 1 125 . 1 . 1 26 26 ALA N N 15 123.8988 0.2 . 1 . . . . . 26 ALA N . 53610 1 126 . 1 . 1 27 27 PHE H H 1 8.72664 0.04 . 1 . . . . . 27 PHE H . 53610 1 127 . 1 . 1 27 27 PHE C C 13 179.28091 0.4 . 1 . . . . . 27 PHE C . 53610 1 128 . 1 . 1 27 27 PHE CA C 13 61.64813 0.4 . 1 . . . . . 27 PHE CA . 53610 1 129 . 1 . 1 27 27 PHE CB C 13 39.16061 0.4 . 1 . . . . . 27 PHE CB . 53610 1 130 . 1 . 1 27 27 PHE N N 15 120.24032 0.2 . 1 . . . . . 27 PHE N . 53610 1 131 . 1 . 1 28 28 GLU H H 1 8.58406 0.04 . 1 . . . . . 28 GLU H . 53610 1 132 . 1 . 1 28 28 GLU C C 13 178.08497 0.4 . 1 . . . . . 28 GLU C . 53610 1 133 . 1 . 1 28 28 GLU CA C 13 59.2277 0.4 . 1 . . . . . 28 GLU CA . 53610 1 134 . 1 . 1 28 28 GLU CB C 13 29.12274 0.4 . 1 . . . . . 28 GLU CB . 53610 1 135 . 1 . 1 28 28 GLU N N 15 121.38544 0.2 . 1 . . . . . 28 GLU N . 53610 1 136 . 1 . 1 29 29 ALA H H 1 7.57323 0.04 . 1 . . . . . 29 ALA H . 53610 1 137 . 1 . 1 29 29 ALA C C 13 177.99021 0.4 . 1 . . . . . 29 ALA C . 53610 1 138 . 1 . 1 29 29 ALA CA C 13 52.41238 0.4 . 1 . . . . . 29 ALA CA . 53610 1 139 . 1 . 1 29 29 ALA CB C 13 18.89352 0.4 . 1 . . . . . 29 ALA CB . 53610 1 140 . 1 . 1 29 29 ALA N N 15 118.67997 0.2 . 1 . . . . . 29 ALA N . 53610 1 141 . 1 . 1 30 30 GLY H H 1 7.74415 0.04 . 1 . . . . . 30 GLY H . 53610 1 142 . 1 . 1 30 30 GLY C C 13 174.23593 0.4 . 1 . . . . . 30 GLY C . 53610 1 143 . 1 . 1 30 30 GLY CA C 13 45.30528 0.4 . 1 . . . . . 30 GLY CA . 53610 1 144 . 1 . 1 30 30 GLY N N 15 107.14911 0.2 . 1 . . . . . 30 GLY N . 53610 1 145 . 1 . 1 31 31 ASP H H 1 8.41364 0.04 . 1 . . . . . 31 ASP H . 53610 1 146 . 1 . 1 31 31 ASP C C 13 175.99964 0.4 . 1 . . . . . 31 ASP C . 53610 1 147 . 1 . 1 31 31 ASP CA C 13 51.69607 0.4 . 1 . . . . . 31 ASP CA . 53610 1 148 . 1 . 1 31 31 ASP CB C 13 38.72971 0.4 . 1 . . . . . 31 ASP CB . 53610 1 149 . 1 . 1 31 31 ASP N N 15 122.32753 0.2 . 1 . . . . . 31 ASP N . 53610 1 150 . 1 . 1 32 32 LEU H H 1 7.78965 0.04 . 1 . . . . . 32 LEU H . 53610 1 151 . 1 . 1 32 32 LEU C C 13 179.50287 0.4 . 1 . . . . . 32 LEU C . 53610 1 152 . 1 . 1 32 32 LEU CA C 13 58.01336 0.4 . 1 . . . . . 32 LEU CA . 53610 1 153 . 1 . 1 32 32 LEU CB C 13 40.09832 0.4 . 1 . . . . . 32 LEU CB . 53610 1 154 . 1 . 1 32 32 LEU N N 15 121.52992 0.2 . 1 . . . . . 32 LEU N . 53610 1 155 . 1 . 1 33 33 ALA H H 1 8.51708 0.04 . 1 . . . . . 33 ALA H . 53610 1 156 . 1 . 1 33 33 ALA C C 13 180.43911 0.4 . 1 . . . . . 33 ALA C . 53610 1 157 . 1 . 1 33 33 ALA CA C 13 55.16402 0.4 . 1 . . . . . 33 ALA CA . 53610 1 158 . 1 . 1 33 33 ALA CB C 13 17.9016 0.4 . 1 . . . . . 33 ALA CB . 53610 1 159 . 1 . 1 33 33 ALA N N 15 123.16277 0.2 . 1 . . . . . 33 ALA N . 53610 1 160 . 1 . 1 34 34 ARG H H 1 7.37009 0.04 . 1 . . . . . 34 ARG H . 53610 1 161 . 1 . 1 34 34 ARG C C 13 178.41489 0.4 . 1 . . . . . 34 ARG C . 53610 1 162 . 1 . 1 34 34 ARG CA C 13 57.44882 0.4 . 1 . . . . . 34 ARG CA . 53610 1 163 . 1 . 1 34 34 ARG CB C 13 30.03354 0.4 . 1 . . . . . 34 ARG CB . 53610 1 164 . 1 . 1 34 34 ARG N N 15 119.63178 0.2 . 1 . . . . . 34 ARG N . 53610 1 165 . 1 . 1 35 35 VAL H H 1 7.69837 0.04 . 1 . . . . . 35 VAL H . 53610 1 166 . 1 . 1 35 35 VAL C C 13 176.73249 0.4 . 1 . . . . . 35 VAL C . 53610 1 167 . 1 . 1 35 35 VAL CA C 13 67.87839 0.4 . 1 . . . . . 35 VAL CA . 53610 1 168 . 1 . 1 35 35 VAL CB C 13 30.81666 0.4 . 1 . . . . . 35 VAL CB . 53610 1 169 . 1 . 1 35 35 VAL N N 15 117.60539 0.2 . 1 . . . . . 35 VAL N . 53610 1 170 . 1 . 1 36 36 ASP H H 1 7.87198 0.04 . 1 . . . . . 36 ASP H . 53610 1 171 . 1 . 1 36 36 ASP C C 13 178.10848 0.4 . 1 . . . . . 36 ASP C . 53610 1 172 . 1 . 1 36 36 ASP CA C 13 58.12606 0.4 . 1 . . . . . 36 ASP CA . 53610 1 173 . 1 . 1 36 36 ASP CB C 13 42.41305 0.4 . 1 . . . . . 36 ASP CB . 53610 1 174 . 1 . 1 36 36 ASP N N 15 117.68949 0.2 . 1 . . . . . 36 ASP N . 53610 1 175 . 1 . 1 37 37 GLU H H 1 7.46681 0.04 . 1 . . . . . 37 GLU H . 53610 1 176 . 1 . 1 37 37 GLU C C 13 179.9278 0.4 . 1 . . . . . 37 GLU C . 53610 1 177 . 1 . 1 37 37 GLU CA C 13 59.63478 0.4 . 1 . . . . . 37 GLU CA . 53610 1 178 . 1 . 1 37 37 GLU CB C 13 30.04424 0.4 . 1 . . . . . 37 GLU CB . 53610 1 179 . 1 . 1 37 37 GLU N N 15 117.01892 0.2 . 1 . . . . . 37 GLU N . 53610 1 180 . 1 . 1 38 38 LEU H H 1 8.27623 0.04 . 1 . . . . . 38 LEU H . 53610 1 181 . 1 . 1 38 38 LEU C C 13 179.44468 0.4 . 1 . . . . . 38 LEU C . 53610 1 182 . 1 . 1 38 38 LEU CA C 13 57.96694 0.4 . 1 . . . . . 38 LEU CA . 53610 1 183 . 1 . 1 38 38 LEU CB C 13 42.42216 0.4 . 1 . . . . . 38 LEU CB . 53610 1 184 . 1 . 1 38 38 LEU N N 15 121.33311 0.2 . 1 . . . . . 38 LEU N . 53610 1 185 . 1 . 1 39 39 LEU H H 1 8.90512 0.04 . 1 . . . . . 39 LEU H . 53610 1 186 . 1 . 1 39 39 LEU C C 13 179.93825 0.4 . 1 . . . . . 39 LEU C . 53610 1 187 . 1 . 1 39 39 LEU CA C 13 58.46489 0.4 . 1 . . . . . 39 LEU CA . 53610 1 188 . 1 . 1 39 39 LEU CB C 13 40.51538 0.4 . 1 . . . . . 39 LEU CB . 53610 1 189 . 1 . 1 39 39 LEU N N 15 118.58637 0.2 . 1 . . . . . 39 LEU N . 53610 1 190 . 1 . 1 40 40 ARG H H 1 7.74495 0.04 . 1 . . . . . 40 ARG H . 53610 1 191 . 1 . 1 40 40 ARG C C 13 179.12388 0.4 . 1 . . . . . 40 ARG C . 53610 1 192 . 1 . 1 40 40 ARG CA C 13 60.25424 0.4 . 1 . . . . . 40 ARG CA . 53610 1 193 . 1 . 1 40 40 ARG CB C 13 30.01545 0.4 . 1 . . . . . 40 ARG CB . 53610 1 194 . 1 . 1 40 40 ARG N N 15 118.87698 0.2 . 1 . . . . . 40 ARG N . 53610 1 195 . 1 . 1 41 41 GLU H H 1 7.59649 0.04 . 1 . . . . . 41 GLU H . 53610 1 196 . 1 . 1 41 41 GLU C C 13 179.79673 0.4 . 1 . . . . . 41 GLU C . 53610 1 197 . 1 . 1 41 41 GLU CA C 13 59.4801 0.4 . 1 . . . . . 41 GLU CA . 53610 1 198 . 1 . 1 41 41 GLU CB C 13 29.70232 0.4 . 1 . . . . . 41 GLU CB . 53610 1 199 . 1 . 1 41 41 GLU N N 15 121.15403 0.2 . 1 . . . . . 41 GLU N . 53610 1 200 . 1 . 1 42 42 LEU H H 1 8.87408 0.04 . 1 . . . . . 42 LEU H . 53610 1 201 . 1 . 1 42 42 LEU C C 13 177.37815 0.4 . 1 . . . . . 42 LEU C . 53610 1 202 . 1 . 1 42 42 LEU CA C 13 58.40777 0.4 . 1 . . . . . 42 LEU CA . 53610 1 203 . 1 . 1 42 42 LEU CB C 13 43.59392 0.4 . 1 . . . . . 42 LEU CB . 53610 1 204 . 1 . 1 42 42 LEU N N 15 120.21227 0.2 . 1 . . . . . 42 LEU N . 53610 1 205 . 1 . 1 43 43 LYS H H 1 8.08276 0.04 . 1 . . . . . 43 LYS H . 53610 1 206 . 1 . 1 43 43 LYS C C 13 179.37378 0.4 . 1 . . . . . 43 LYS C . 53610 1 207 . 1 . 1 43 43 LYS CA C 13 60.50765 0.4 . 1 . . . . . 43 LYS CA . 53610 1 208 . 1 . 1 43 43 LYS CB C 13 32.88952 0.4 . 1 . . . . . 43 LYS CB . 53610 1 209 . 1 . 1 43 43 LYS N N 15 118.35851 0.2 . 1 . . . . . 43 LYS N . 53610 1 210 . 1 . 1 44 44 GLU H H 1 6.99882 0.04 . 1 . . . . . 44 GLU H . 53610 1 211 . 1 . 1 44 44 GLU C C 13 179.31658 0.4 . 1 . . . . . 44 GLU C . 53610 1 212 . 1 . 1 44 44 GLU CA C 13 58.24074 0.4 . 1 . . . . . 44 GLU CA . 53610 1 213 . 1 . 1 44 44 GLU CB C 13 29.21171 0.4 . 1 . . . . . 44 GLU CB . 53610 1 214 . 1 . 1 44 44 GLU N N 15 115.93009 0.2 . 1 . . . . . 44 GLU N . 53610 1 215 . 1 . 1 45 45 LEU H H 1 8.00371 0.04 . 1 . . . . . 45 LEU H . 53610 1 216 . 1 . 1 45 45 LEU C C 13 179.58175 0.4 . 1 . . . . . 45 LEU C . 53610 1 217 . 1 . 1 45 45 LEU CA C 13 58.1554 0.4 . 1 . . . . . 45 LEU CA . 53610 1 218 . 1 . 1 45 45 LEU CB C 13 41.64229 0.4 . 1 . . . . . 45 LEU CB . 53610 1 219 . 1 . 1 45 45 LEU N N 15 121.13832 0.2 . 1 . . . . . 45 LEU N . 53610 1 220 . 1 . 1 46 46 PHE H H 1 8.66756 0.04 . 1 . . . . . 46 PHE H . 53610 1 221 . 1 . 1 46 46 PHE C C 13 178.036 0.4 . 1 . . . . . 46 PHE C . 53610 1 222 . 1 . 1 46 46 PHE CA C 13 63.49691 0.4 . 1 . . . . . 46 PHE CA . 53610 1 223 . 1 . 1 46 46 PHE CB C 13 38.80138 0.4 . 1 . . . . . 46 PHE CB . 53610 1 224 . 1 . 1 46 46 PHE N N 15 117.81341 0.2 . 1 . . . . . 46 PHE N . 53610 1 225 . 1 . 1 47 47 LYS H H 1 7.14198 0.04 . 1 . . . . . 47 LYS H . 53610 1 226 . 1 . 1 47 47 LYS C C 13 179.60661 0.4 . 1 . . . . . 47 LYS C . 53610 1 227 . 1 . 1 47 47 LYS CA C 13 60.05807 0.4 . 1 . . . . . 47 LYS CA . 53610 1 228 . 1 . 1 47 47 LYS CB C 13 32.38982 0.4 . 1 . . . . . 47 LYS CB . 53610 1 229 . 1 . 1 47 47 LYS N N 15 116.85432 0.2 . 1 . . . . . 47 LYS N . 53610 1 230 . 1 . 1 48 48 LYS H H 1 7.90032 0.04 . 1 . . . . . 48 LYS H . 53610 1 231 . 1 . 1 48 48 LYS C C 13 178.56648 0.4 . 1 . . . . . 48 LYS C . 53610 1 232 . 1 . 1 48 48 LYS CA C 13 59.40792 0.4 . 1 . . . . . 48 LYS CA . 53610 1 233 . 1 . 1 48 48 LYS CB C 13 33.00182 0.4 . 1 . . . . . 48 LYS CB . 53610 1 234 . 1 . 1 48 48 LYS N N 15 119.52366 0.2 . 1 . . . . . 48 LYS N . 53610 1 235 . 1 . 1 49 49 ASP H H 1 8.65586 0.04 . 1 . . . . . 49 ASP H . 53610 1 236 . 1 . 1 49 49 ASP C C 13 177.57092 0.4 . 1 . . . . . 49 ASP C . 53610 1 237 . 1 . 1 49 49 ASP CA C 13 56.25889 0.4 . 1 . . . . . 49 ASP CA . 53610 1 238 . 1 . 1 49 49 ASP CB C 13 38.36445 0.4 . 1 . . . . . 49 ASP CB . 53610 1 239 . 1 . 1 49 49 ASP N N 15 119.73004 0.2 . 1 . . . . . 49 ASP N . 53610 1 240 . 1 . 1 50 50 LEU C C 13 178.74534 0.4 . 1 . . . . . 50 LEU C . 53610 1 241 . 1 . 1 50 50 LEU CA C 13 58.51822 0.4 . 1 . . . . . 50 LEU CA . 53610 1 242 . 1 . 1 50 50 LEU CB C 13 41.94602 0.4 . 1 . . . . . 50 LEU CB . 53610 1 243 . 1 . 1 51 51 LYS H H 1 7.54083 0.04 . 1 . . . . . 51 LYS H . 53610 1 244 . 1 . 1 51 51 LYS C C 13 179.10864 0.4 . 1 . . . . . 51 LYS C . 53610 1 245 . 1 . 1 51 51 LYS CA C 13 59.19609 0.4 . 1 . . . . . 51 LYS CA . 53610 1 246 . 1 . 1 51 51 LYS CB C 13 32.30063 0.4 . 1 . . . . . 51 LYS CB . 53610 1 247 . 1 . 1 51 51 LYS N N 15 118.90506 0.2 . 1 . . . . . 51 LYS N . 53610 1 248 . 1 . 1 52 52 LEU H H 1 8.11563 0.04 . 1 . . . . . 52 LEU H . 53610 1 249 . 1 . 1 52 52 LEU C C 13 178.79684 0.4 . 1 . . . . . 52 LEU C . 53610 1 250 . 1 . 1 52 52 LEU CA C 13 57.95486 0.4 . 1 . . . . . 52 LEU CA . 53610 1 251 . 1 . 1 52 52 LEU CB C 13 43.04067 0.4 . 1 . . . . . 52 LEU CB . 53610 1 252 . 1 . 1 52 52 LEU N N 15 119.30446 0.2 . 1 . . . . . 52 LEU N . 53610 1 253 . 1 . 1 53 53 ALA H H 1 8.32365 0.04 . 1 . . . . . 53 ALA H . 53610 1 254 . 1 . 1 53 53 ALA C C 13 179.73665 0.4 . 1 . . . . . 53 ALA C . 53610 1 255 . 1 . 1 53 53 ALA CA C 13 55.83392 0.4 . 1 . . . . . 53 ALA CA . 53610 1 256 . 1 . 1 53 53 ALA CB C 13 17.36582 0.4 . 1 . . . . . 53 ALA CB . 53610 1 257 . 1 . 1 53 53 ALA N N 15 121.6721 0.2 . 1 . . . . . 53 ALA N . 53610 1 258 . 1 . 1 54 54 GLU H H 1 8.09753 0.04 . 1 . . . . . 54 GLU H . 53610 1 259 . 1 . 1 54 54 GLU C C 13 179.84239 0.4 . 1 . . . . . 54 GLU C . 53610 1 260 . 1 . 1 54 54 GLU CA C 13 59.90457 0.4 . 1 . . . . . 54 GLU CA . 53610 1 261 . 1 . 1 54 54 GLU CB C 13 29.6738 0.4 . 1 . . . . . 54 GLU CB . 53610 1 262 . 1 . 1 54 54 GLU N N 15 117.80168 0.2 . 1 . . . . . 54 GLU N . 53610 1 263 . 1 . 1 55 55 GLU H H 1 8.3986 0.04 . 1 . . . . . 55 GLU H . 53610 1 264 . 1 . 1 55 55 GLU C C 13 180.29565 0.4 . 1 . . . . . 55 GLU C . 53610 1 265 . 1 . 1 55 55 GLU CA C 13 59.54838 0.4 . 1 . . . . . 55 GLU CA . 53610 1 266 . 1 . 1 55 55 GLU CB C 13 29.81316 0.4 . 1 . . . . . 55 GLU CB . 53610 1 267 . 1 . 1 55 55 GLU N N 15 120.81742 0.2 . 1 . . . . . 55 GLU N . 53610 1 268 . 1 . 1 56 56 MET H H 1 8.83972 0.04 . 1 . . . . . 56 MET H . 53610 1 269 . 1 . 1 56 56 MET C C 13 177.02416 0.4 . 1 . . . . . 56 MET C . 53610 1 270 . 1 . 1 56 56 MET CA C 13 59.82206 0.4 . 1 . . . . . 56 MET CA . 53610 1 271 . 1 . 1 56 56 MET CB C 13 34.43253 0.4 . 1 . . . . . 56 MET CB . 53610 1 272 . 1 . 1 56 56 MET N N 15 118.61257 0.2 . 1 . . . . . 56 MET N . 53610 1 273 . 1 . 1 57 57 LYS C C 13 177.53074 0.4 . 1 . . . . . 57 LYS C . 53610 1 274 . 1 . 1 57 57 LYS CA C 13 61.01253 0.4 . 1 . . . . . 57 LYS CA . 53610 1 275 . 1 . 1 57 57 LYS CB C 13 31.69223 0.4 . 1 . . . . . 57 LYS CB . 53610 1 276 . 1 . 1 58 58 LYS H H 1 7.64596 0.04 . 1 . . . . . 58 LYS H . 53610 1 277 . 1 . 1 58 58 LYS C C 13 178.88735 0.4 . 1 . . . . . 58 LYS C . 53610 1 278 . 1 . 1 58 58 LYS CA C 13 59.19646 0.4 . 1 . . . . . 58 LYS CA . 53610 1 279 . 1 . 1 58 58 LYS CB C 13 32.24102 0.4 . 1 . . . . . 58 LYS CB . 53610 1 280 . 1 . 1 58 58 LYS N N 15 118.5814 0.2 . 1 . . . . . 58 LYS N . 53610 1 281 . 1 . 1 59 59 GLU H H 1 7.90583 0.04 . 1 . . . . . 59 GLU H . 53610 1 282 . 1 . 1 59 59 GLU C C 13 179.65929 0.4 . 1 . . . . . 59 GLU C . 53610 1 283 . 1 . 1 59 59 GLU CA C 13 59.52461 0.4 . 1 . . . . . 59 GLU CA . 53610 1 284 . 1 . 1 59 59 GLU CB C 13 29.42454 0.4 . 1 . . . . . 59 GLU CB . 53610 1 285 . 1 . 1 59 59 GLU N N 15 119.27162 0.2 . 1 . . . . . 59 GLU N . 53610 1 286 . 1 . 1 60 60 ALA H H 1 8.78352 0.04 . 1 . . . . . 60 ALA H . 53610 1 287 . 1 . 1 60 60 ALA C C 13 178.76612 0.4 . 1 . . . . . 60 ALA C . 53610 1 288 . 1 . 1 60 60 ALA CA C 13 55.33786 0.4 . 1 . . . . . 60 ALA CA . 53610 1 289 . 1 . 1 60 60 ALA CB C 13 18.0083 0.4 . 1 . . . . . 60 ALA CB . 53610 1 290 . 1 . 1 60 60 ALA N N 15 122.87008 0.2 . 1 . . . . . 60 ALA N . 53610 1 291 . 1 . 1 61 61 GLU H H 1 8.40776 0.04 . 1 . . . . . 61 GLU H . 53610 1 292 . 1 . 1 61 61 GLU C C 13 181.00471 0.4 . 1 . . . . . 61 GLU C . 53610 1 293 . 1 . 1 61 61 GLU CA C 13 59.55597 0.4 . 1 . . . . . 61 GLU CA . 53610 1 294 . 1 . 1 61 61 GLU CB C 13 29.61674 0.4 . 1 . . . . . 61 GLU CB . 53610 1 295 . 1 . 1 61 61 GLU N N 15 120.1032 0.2 . 1 . . . . . 61 GLU N . 53610 1 296 . 1 . 1 62 62 GLU H H 1 8.19115 0.04 . 1 . . . . . 62 GLU H . 53610 1 297 . 1 . 1 62 62 GLU C C 13 177.99204 0.4 . 1 . . . . . 62 GLU C . 53610 1 298 . 1 . 1 62 62 GLU CA C 13 59.18421 0.4 . 1 . . . . . 62 GLU CA . 53610 1 299 . 1 . 1 62 62 GLU CB C 13 29.22944 0.4 . 1 . . . . . 62 GLU CB . 53610 1 300 . 1 . 1 62 62 GLU N N 15 121.53869 0.2 . 1 . . . . . 62 GLU N . 53610 1 301 . 1 . 1 63 63 ALA H H 1 7.66542 0.04 . 1 . . . . . 63 ALA H . 53610 1 302 . 1 . 1 63 63 ALA C C 13 178.05146 0.4 . 1 . . . . . 63 ALA C . 53610 1 303 . 1 . 1 63 63 ALA CA C 13 52.23039 0.4 . 1 . . . . . 63 ALA CA . 53610 1 304 . 1 . 1 63 63 ALA CB C 13 18.94518 0.4 . 1 . . . . . 63 ALA CB . 53610 1 305 . 1 . 1 63 63 ALA N N 15 118.58821 0.2 . 1 . . . . . 63 ALA N . 53610 1 306 . 1 . 1 64 64 GLY H H 1 7.77522 0.04 . 1 . . . . . 64 GLY H . 53610 1 307 . 1 . 1 64 64 GLY C C 13 174.44135 0.4 . 1 . . . . . 64 GLY C . 53610 1 308 . 1 . 1 64 64 GLY CA C 13 45.8584 0.4 . 1 . . . . . 64 GLY CA . 53610 1 309 . 1 . 1 64 64 GLY N N 15 107.85325 0.2 . 1 . . . . . 64 GLY N . 53610 1 310 . 1 . 1 65 65 ASN H H 1 8.051 0.04 . 1 . . . . . 65 ASN H . 53610 1 311 . 1 . 1 65 65 ASN C C 13 174.23616 0.4 . 1 . . . . . 65 ASN C . 53610 1 312 . 1 . 1 65 65 ASN CA C 13 51.15264 0.4 . 1 . . . . . 65 ASN CA . 53610 1 313 . 1 . 1 65 65 ASN CB C 13 36.76872 0.4 . 1 . . . . . 65 ASN CB . 53610 1 314 . 1 . 1 65 65 ASN N N 15 118.51681 0.2 . 1 . . . . . 65 ASN N . 53610 1 315 . 1 . 1 66 66 LYS H H 1 7.90111 0.04 . 1 . . . . . 66 LYS H . 53610 1 316 . 1 . 1 66 66 LYS C C 13 178.52311 0.4 . 1 . . . . . 66 LYS C . 53610 1 317 . 1 . 1 66 66 LYS CA C 13 59.53845 0.4 . 1 . . . . . 66 LYS CA . 53610 1 318 . 1 . 1 66 66 LYS CB C 13 32.47926 0.4 . 1 . . . . . 66 LYS CB . 53610 1 319 . 1 . 1 66 66 LYS N N 15 124.29338 0.2 . 1 . . . . . 66 LYS N . 53610 1 320 . 1 . 1 67 67 GLU H H 1 8.77287 0.04 . 1 . . . . . 67 GLU H . 53610 1 321 . 1 . 1 67 67 GLU C C 13 179.11745 0.4 . 1 . . . . . 67 GLU C . 53610 1 322 . 1 . 1 67 67 GLU CA C 13 59.96311 0.4 . 1 . . . . . 67 GLU CA . 53610 1 323 . 1 . 1 67 67 GLU CB C 13 29.02593 0.4 . 1 . . . . . 67 GLU CB . 53610 1 324 . 1 . 1 67 67 GLU N N 15 119.36955 0.2 . 1 . . . . . 67 GLU N . 53610 1 325 . 1 . 1 68 68 ALA H H 1 7.56899 0.04 . 1 . . . . . 68 ALA H . 53610 1 326 . 1 . 1 68 68 ALA C C 13 179.01212 0.4 . 1 . . . . . 68 ALA C . 53610 1 327 . 1 . 1 68 68 ALA CA C 13 54.85492 0.4 . 1 . . . . . 68 ALA CA . 53610 1 328 . 1 . 1 68 68 ALA CB C 13 17.77805 0.4 . 1 . . . . . 68 ALA CB . 53610 1 329 . 1 . 1 68 68 ALA N N 15 118.81413 0.2 . 1 . . . . . 68 ALA N . 53610 1 330 . 1 . 1 69 69 VAL H H 1 7.98548 0.04 . 1 . . . . . 69 VAL H . 53610 1 331 . 1 . 1 69 69 VAL C C 13 177.18762 0.4 . 1 . . . . . 69 VAL C . 53610 1 332 . 1 . 1 69 69 VAL CA C 13 68.38415 0.4 . 1 . . . . . 69 VAL CA . 53610 1 333 . 1 . 1 69 69 VAL CB C 13 31.55587 0.4 . 1 . . . . . 69 VAL CB . 53610 1 334 . 1 . 1 69 69 VAL N N 15 117.50869 0.2 . 1 . . . . . 69 VAL N . 53610 1 335 . 1 . 1 70 70 GLU H H 1 7.80691 0.04 . 1 . . . . . 70 GLU H . 53610 1 336 . 1 . 1 70 70 GLU C C 13 180.42305 0.4 . 1 . . . . . 70 GLU C . 53610 1 337 . 1 . 1 70 70 GLU CA C 13 59.76265 0.4 . 1 . . . . . 70 GLU CA . 53610 1 338 . 1 . 1 70 70 GLU CB C 13 29.52863 0.4 . 1 . . . . . 70 GLU CB . 53610 1 339 . 1 . 1 70 70 GLU N N 15 117.7383 0.2 . 1 . . . . . 70 GLU N . 53610 1 340 . 1 . 1 71 71 LEU C C 13 180.3981 0.4 . 1 . . . . . 71 LEU C . 53610 1 341 . 1 . 1 71 71 LEU CA C 13 57.7089 0.4 . 1 . . . . . 71 LEU CA . 53610 1 342 . 1 . 1 71 71 LEU CB C 13 42.97108 0.4 . 1 . . . . . 71 LEU CB . 53610 1 343 . 1 . 1 72 72 LEU H H 1 8.68078 0.04 . 1 . . . . . 72 LEU H . 53610 1 344 . 1 . 1 72 72 LEU C C 13 178.8671 0.4 . 1 . . . . . 72 LEU C . 53610 1 345 . 1 . 1 72 72 LEU CA C 13 58.08796 0.4 . 1 . . . . . 72 LEU CA . 53610 1 346 . 1 . 1 72 72 LEU CB C 13 41.44688 0.4 . 1 . . . . . 72 LEU CB . 53610 1 347 . 1 . 1 72 72 LEU N N 15 121.44993 0.2 . 1 . . . . . 72 LEU N . 53610 1 348 . 1 . 1 73 73 GLU H H 1 8.94881 0.04 . 1 . . . . . 73 GLU H . 53610 1 349 . 1 . 1 73 73 GLU C C 13 179.07927 0.4 . 1 . . . . . 73 GLU C . 53610 1 350 . 1 . 1 73 73 GLU CA C 13 59.92282 0.4 . 1 . . . . . 73 GLU CA . 53610 1 351 . 1 . 1 73 73 GLU CB C 13 29.43947 0.4 . 1 . . . . . 73 GLU CB . 53610 1 352 . 1 . 1 73 73 GLU N N 15 121.44585 0.2 . 1 . . . . . 73 GLU N . 53610 1 353 . 1 . 1 74 74 GLU H H 1 7.2526 0.04 . 1 . . . . . 74 GLU H . 53610 1 354 . 1 . 1 74 74 GLU C C 13 178.81322 0.4 . 1 . . . . . 74 GLU C . 53610 1 355 . 1 . 1 74 74 GLU CA C 13 59.19149 0.4 . 1 . . . . . 74 GLU CA . 53610 1 356 . 1 . 1 74 74 GLU CB C 13 29.01096 0.4 . 1 . . . . . 74 GLU CB . 53610 1 357 . 1 . 1 74 74 GLU N N 15 119.62757 0.2 . 1 . . . . . 74 GLU N . 53610 1 358 . 1 . 1 75 75 GLN H H 1 7.9758 0.04 . 1 . . . . . 75 GLN H . 53610 1 359 . 1 . 1 75 75 GLN C C 13 177.38024 0.4 . 1 . . . . . 75 GLN C . 53610 1 360 . 1 . 1 75 75 GLN CA C 13 59.71562 0.4 . 1 . . . . . 75 GLN CA . 53610 1 361 . 1 . 1 75 75 GLN CB C 13 28.17944 0.4 . 1 . . . . . 75 GLN CB . 53610 1 362 . 1 . 1 75 75 GLN N N 15 118.25572 0.2 . 1 . . . . . 75 GLN N . 53610 1 363 . 1 . 1 76 76 LEU H H 1 8.56342 0.04 . 1 . . . . . 76 LEU H . 53610 1 364 . 1 . 1 76 76 LEU C C 13 178.45134 0.4 . 1 . . . . . 76 LEU C . 53610 1 365 . 1 . 1 76 76 LEU CA C 13 58.86202 0.4 . 1 . . . . . 76 LEU CA . 53610 1 366 . 1 . 1 76 76 LEU CB C 13 42.25095 0.4 . 1 . . . . . 76 LEU CB . 53610 1 367 . 1 . 1 76 76 LEU N N 15 120.00227 0.2 . 1 . . . . . 76 LEU N . 53610 1 368 . 1 . 1 77 77 GLU H H 1 7.70368 0.04 . 1 . . . . . 77 GLU H . 53610 1 369 . 1 . 1 77 77 GLU C C 13 180.12337 0.4 . 1 . . . . . 77 GLU C . 53610 1 370 . 1 . 1 77 77 GLU CA C 13 59.57791 0.4 . 1 . . . . . 77 GLU CA . 53610 1 371 . 1 . 1 77 77 GLU CB C 13 29.32391 0.4 . 1 . . . . . 77 GLU CB . 53610 1 372 . 1 . 1 77 77 GLU N N 15 118.14164 0.2 . 1 . . . . . 77 GLU N . 53610 1 373 . 1 . 1 78 78 ARG H H 1 8.07792 0.04 . 1 . . . . . 78 ARG H . 53610 1 374 . 1 . 1 78 78 ARG C C 13 179.22053 0.4 . 1 . . . . . 78 ARG C . 53610 1 375 . 1 . 1 78 78 ARG CA C 13 59.45587 0.4 . 1 . . . . . 78 ARG CA . 53610 1 376 . 1 . 1 78 78 ARG CB C 13 30.4806 0.4 . 1 . . . . . 78 ARG CB . 53610 1 377 . 1 . 1 78 78 ARG N N 15 119.16721 0.2 . 1 . . . . . 78 ARG N . 53610 1 378 . 1 . 1 79 79 LEU H H 1 9.1305 0.04 . 1 . . . . . 79 LEU H . 53610 1 379 . 1 . 1 79 79 LEU C C 13 179.24554 0.4 . 1 . . . . . 79 LEU C . 53610 1 380 . 1 . 1 79 79 LEU CA C 13 58.12651 0.4 . 1 . . . . . 79 LEU CA . 53610 1 381 . 1 . 1 79 79 LEU CB C 13 42.98441 0.4 . 1 . . . . . 79 LEU CB . 53610 1 382 . 1 . 1 79 79 LEU N N 15 120.67594 0.2 . 1 . . . . . 79 LEU N . 53610 1 383 . 1 . 1 80 80 LYS H H 1 8.377 0.04 . 1 . . . . . 80 LYS H . 53610 1 384 . 1 . 1 80 80 LYS C C 13 179.98637 0.4 . 1 . . . . . 80 LYS C . 53610 1 385 . 1 . 1 80 80 LYS CA C 13 60.41527 0.4 . 1 . . . . . 80 LYS CA . 53610 1 386 . 1 . 1 80 80 LYS CB C 13 32.32556 0.4 . 1 . . . . . 80 LYS CB . 53610 1 387 . 1 . 1 80 80 LYS N N 15 119.12608 0.2 . 1 . . . . . 80 LYS N . 53610 1 388 . 1 . 1 81 81 LYS H H 1 7.504 0.04 . 1 . . . . . 81 LYS H . 53610 1 389 . 1 . 1 81 81 LYS C C 13 179.36174 0.4 . 1 . . . . . 81 LYS C . 53610 1 390 . 1 . 1 81 81 LYS CA C 13 59.58377 0.4 . 1 . . . . . 81 LYS CA . 53610 1 391 . 1 . 1 81 81 LYS CB C 13 32.27557 0.4 . 1 . . . . . 81 LYS CB . 53610 1 392 . 1 . 1 81 81 LYS N N 15 121.14528 0.2 . 1 . . . . . 81 LYS N . 53610 1 393 . 1 . 1 82 82 ILE H H 1 8.39609 0.04 . 1 . . . . . 82 ILE H . 53610 1 394 . 1 . 1 82 82 ILE C C 13 177.31988 0.4 . 1 . . . . . 82 ILE C . 53610 1 395 . 1 . 1 82 82 ILE CA C 13 65.93727 0.4 . 1 . . . . . 82 ILE CA . 53610 1 396 . 1 . 1 82 82 ILE CB C 13 38.30526 0.4 . 1 . . . . . 82 ILE CB . 53610 1 397 . 1 . 1 82 82 ILE N N 15 120.8222 0.2 . 1 . . . . . 82 ILE N . 53610 1 398 . 1 . 1 83 83 GLN H H 1 8.81274 0.04 . 1 . . . . . 83 GLN H . 53610 1 399 . 1 . 1 83 83 GLN C C 13 177.35634 0.4 . 1 . . . . . 83 GLN C . 53610 1 400 . 1 . 1 83 83 GLN CA C 13 59.47791 0.4 . 1 . . . . . 83 GLN CA . 53610 1 401 . 1 . 1 83 83 GLN CB C 13 28.6628 0.4 . 1 . . . . . 83 GLN CB . 53610 1 402 . 1 . 1 83 83 GLN N N 15 120.41019 0.2 . 1 . . . . . 83 GLN N . 53610 1 403 . 1 . 1 84 84 ALA H H 1 7.66113 0.04 . 1 . . . . . 84 ALA H . 53610 1 404 . 1 . 1 84 84 ALA C C 13 181.25706 0.4 . 1 . . . . . 84 ALA C . 53610 1 405 . 1 . 1 84 84 ALA CA C 13 55.32813 0.4 . 1 . . . . . 84 ALA CA . 53610 1 406 . 1 . 1 84 84 ALA CB C 13 17.77293 0.4 . 1 . . . . . 84 ALA CB . 53610 1 407 . 1 . 1 84 84 ALA N N 15 121.15784 0.2 . 1 . . . . . 84 ALA N . 53610 1 408 . 1 . 1 85 85 MET H H 1 7.85389 0.04 . 1 . . . . . 85 MET H . 53610 1 409 . 1 . 1 85 85 MET C C 13 178.04925 0.4 . 1 . . . . . 85 MET C . 53610 1 410 . 1 . 1 85 85 MET CA C 13 59.41658 0.4 . 1 . . . . . 85 MET CA . 53610 1 411 . 1 . 1 85 85 MET CB C 13 34.76649 0.4 . 1 . . . . . 85 MET CB . 53610 1 412 . 1 . 1 85 85 MET N N 15 119.64551 0.2 . 1 . . . . . 85 MET N . 53610 1 413 . 1 . 1 86 86 PHE H H 1 8.86548 0.04 . 1 . . . . . 86 PHE H . 53610 1 414 . 1 . 1 86 86 PHE C C 13 176.39466 0.4 . 1 . . . . . 86 PHE C . 53610 1 415 . 1 . 1 86 86 PHE CA C 13 61.82902 0.4 . 1 . . . . . 86 PHE CA . 53610 1 416 . 1 . 1 86 86 PHE CB C 13 38.5971 0.4 . 1 . . . . . 86 PHE CB . 53610 1 417 . 1 . 1 86 86 PHE N N 15 121.21731 0.2 . 1 . . . . . 86 PHE N . 53610 1 418 . 1 . 1 87 87 GLU H H 1 8.46153 0.04 . 1 . . . . . 87 GLU H . 53610 1 419 . 1 . 1 87 87 GLU C C 13 179.92293 0.4 . 1 . . . . . 87 GLU C . 53610 1 420 . 1 . 1 87 87 GLU CA C 13 59.81765 0.4 . 1 . . . . . 87 GLU CA . 53610 1 421 . 1 . 1 87 87 GLU CB C 13 28.85206 0.4 . 1 . . . . . 87 GLU CB . 53610 1 422 . 1 . 1 87 87 GLU N N 15 119.43583 0.2 . 1 . . . . . 87 GLU N . 53610 1 423 . 1 . 1 88 88 GLU H H 1 7.53828 0.04 . 1 . . . . . 88 GLU H . 53610 1 424 . 1 . 1 88 88 GLU C C 13 178.91816 0.4 . 1 . . . . . 88 GLU C . 53610 1 425 . 1 . 1 88 88 GLU CA C 13 59.52781 0.4 . 1 . . . . . 88 GLU CA . 53610 1 426 . 1 . 1 88 88 GLU CB C 13 29.03592 0.4 . 1 . . . . . 88 GLU CB . 53610 1 427 . 1 . 1 88 88 GLU N N 15 120.18752 0.2 . 1 . . . . . 88 GLU N . 53610 1 428 . 1 . 1 89 89 ALA H H 1 8.49751 0.04 . 1 . . . . . 89 ALA H . 53610 1 429 . 1 . 1 89 89 ALA C C 13 179.19578 0.4 . 1 . . . . . 89 ALA C . 53610 1 430 . 1 . 1 89 89 ALA CA C 13 55.56831 0.4 . 1 . . . . . 89 ALA CA . 53610 1 431 . 1 . 1 89 89 ALA CB C 13 16.55672 0.4 . 1 . . . . . 89 ALA CB . 53610 1 432 . 1 . 1 89 89 ALA N N 15 124.91406 0.2 . 1 . . . . . 89 ALA N . 53610 1 433 . 1 . 1 90 90 VAL H H 1 8.46481 0.04 . 1 . . . . . 90 VAL H . 53610 1 434 . 1 . 1 90 90 VAL C C 13 178.14582 0.4 . 1 . . . . . 90 VAL C . 53610 1 435 . 1 . 1 90 90 VAL CA C 13 67.33824 0.4 . 1 . . . . . 90 VAL CA . 53610 1 436 . 1 . 1 90 90 VAL CB C 13 31.28629 0.4 . 1 . . . . . 90 VAL CB . 53610 1 437 . 1 . 1 90 90 VAL N N 15 119.36187 0.2 . 1 . . . . . 90 VAL N . 53610 1 438 . 1 . 1 91 91 GLU H H 1 7.57525 0.04 . 1 . . . . . 91 GLU H . 53610 1 439 . 1 . 1 91 91 GLU C C 13 179.1719 0.4 . 1 . . . . . 91 GLU C . 53610 1 440 . 1 . 1 91 91 GLU CA C 13 59.33565 0.4 . 1 . . . . . 91 GLU CA . 53610 1 441 . 1 . 1 91 91 GLU CB C 13 28.85482 0.4 . 1 . . . . . 91 GLU CB . 53610 1 442 . 1 . 1 91 91 GLU N N 15 118.90243 0.2 . 1 . . . . . 91 GLU N . 53610 1 443 . 1 . 1 92 92 ALA H H 1 8.2331 0.04 . 1 . . . . . 92 ALA H . 53610 1 444 . 1 . 1 92 92 ALA C C 13 179.17535 0.4 . 1 . . . . . 92 ALA C . 53610 1 445 . 1 . 1 92 92 ALA CA C 13 55.26817 0.4 . 1 . . . . . 92 ALA CA . 53610 1 446 . 1 . 1 92 92 ALA CB C 13 17.18782 0.4 . 1 . . . . . 92 ALA CB . 53610 1 447 . 1 . 1 92 92 ALA N N 15 122.79878 0.2 . 1 . . . . . 92 ALA N . 53610 1 448 . 1 . 1 93 93 PHE H H 1 8.63578 0.04 . 1 . . . . . 93 PHE H . 53610 1 449 . 1 . 1 93 93 PHE C C 13 179.64687 0.4 . 1 . . . . . 93 PHE C . 53610 1 450 . 1 . 1 93 93 PHE CA C 13 61.91902 0.4 . 1 . . . . . 93 PHE CA . 53610 1 451 . 1 . 1 93 93 PHE CB C 13 38.74563 0.4 . 1 . . . . . 93 PHE CB . 53610 1 452 . 1 . 1 93 93 PHE N N 15 119.06226 0.2 . 1 . . . . . 93 PHE N . 53610 1 453 . 1 . 1 94 94 ARG H H 1 8.55767 0.04 . 1 . . . . . 94 ARG H . 53610 1 454 . 1 . 1 94 94 ARG C C 13 177.7794 0.4 . 1 . . . . . 94 ARG C . 53610 1 455 . 1 . 1 94 94 ARG CA C 13 58.88543 0.4 . 1 . . . . . 94 ARG CA . 53610 1 456 . 1 . 1 94 94 ARG CB C 13 29.62273 0.4 . 1 . . . . . 94 ARG CB . 53610 1 457 . 1 . 1 94 94 ARG N N 15 120.2799 0.2 . 1 . . . . . 94 ARG N . 53610 1 458 . 1 . 1 95 95 ALA H H 1 7.80425 0.04 . 1 . . . . . 95 ALA H . 53610 1 459 . 1 . 1 95 95 ALA C C 13 177.90382 0.4 . 1 . . . . . 95 ALA C . 53610 1 460 . 1 . 1 95 95 ALA CA C 13 52.32489 0.4 . 1 . . . . . 95 ALA CA . 53610 1 461 . 1 . 1 95 95 ALA CB C 13 18.90835 0.4 . 1 . . . . . 95 ALA CB . 53610 1 462 . 1 . 1 95 95 ALA N N 15 119.12946 0.2 . 1 . . . . . 95 ALA N . 53610 1 463 . 1 . 1 96 96 GLY H H 1 7.54627 0.04 . 1 . . . . . 96 GLY H . 53610 1 464 . 1 . 1 96 96 GLY C C 13 174.25255 0.4 . 1 . . . . . 96 GLY C . 53610 1 465 . 1 . 1 96 96 GLY CA C 13 45.37852 0.4 . 1 . . . . . 96 GLY CA . 53610 1 466 . 1 . 1 96 96 GLY N N 15 106.75285 0.2 . 1 . . . . . 96 GLY N . 53610 1 467 . 1 . 1 97 97 ASP H H 1 8.20785 0.04 . 1 . . . . . 97 ASP H . 53610 1 468 . 1 . 1 97 97 ASP C C 13 175.64451 0.4 . 1 . . . . . 97 ASP C . 53610 1 469 . 1 . 1 97 97 ASP CA C 13 52.13008 0.4 . 1 . . . . . 97 ASP CA . 53610 1 470 . 1 . 1 97 97 ASP CB C 13 39.14684 0.4 . 1 . . . . . 97 ASP CB . 53610 1 471 . 1 . 1 97 97 ASP N N 15 121.67495 0.2 . 1 . . . . . 97 ASP N . 53610 1 472 . 1 . 1 98 98 ARG H H 1 7.93835 0.04 . 1 . . . . . 98 ARG H . 53610 1 473 . 1 . 1 98 98 ARG C C 13 178.61653 0.4 . 1 . . . . . 98 ARG C . 53610 1 474 . 1 . 1 98 98 ARG CA C 13 60.19908 0.4 . 1 . . . . . 98 ARG CA . 53610 1 475 . 1 . 1 98 98 ARG CB C 13 30.60499 0.4 . 1 . . . . . 98 ARG CB . 53610 1 476 . 1 . 1 98 98 ARG N N 15 123.406 0.2 . 1 . . . . . 98 ARG N . 53610 1 477 . 1 . 1 99 99 GLU H H 1 8.71509 0.04 . 1 . . . . . 99 GLU H . 53610 1 478 . 1 . 1 99 99 GLU C C 13 179.06194 0.4 . 1 . . . . . 99 GLU C . 53610 1 479 . 1 . 1 99 99 GLU CA C 13 59.81829 0.4 . 1 . . . . . 99 GLU CA . 53610 1 480 . 1 . 1 99 99 GLU CB C 13 29.15421 0.4 . 1 . . . . . 99 GLU CB . 53610 1 481 . 1 . 1 99 99 GLU N N 15 119.6176 0.2 . 1 . . . . . 99 GLU N . 53610 1 482 . 1 . 1 100 100 ARG H H 1 7.70897 0.04 . 1 . . . . . 100 ARG H . 53610 1 483 . 1 . 1 100 100 ARG C C 13 178.03215 0.4 . 1 . . . . . 100 ARG C . 53610 1 484 . 1 . 1 100 100 ARG CA C 13 58.06335 0.4 . 1 . . . . . 100 ARG CA . 53610 1 485 . 1 . 1 100 100 ARG CB C 13 30.73969 0.4 . 1 . . . . . 100 ARG CB . 53610 1 486 . 1 . 1 100 100 ARG N N 15 120.51434 0.2 . 1 . . . . . 100 ARG N . 53610 1 487 . 1 . 1 101 101 PHE H H 1 8.23052 0.04 . 1 . . . . . 101 PHE H . 53610 1 488 . 1 . 1 101 101 PHE C C 13 175.90612 0.4 . 1 . . . . . 101 PHE C . 53610 1 489 . 1 . 1 101 101 PHE CA C 13 62.389 0.4 . 1 . . . . . 101 PHE CA . 53610 1 490 . 1 . 1 101 101 PHE CB C 13 38.65597 0.4 . 1 . . . . . 101 PHE CB . 53610 1 491 . 1 . 1 101 101 PHE N N 15 117.63074 0.2 . 1 . . . . . 101 PHE N . 53610 1 492 . 1 . 1 102 102 GLY H H 1 8.17964 0.04 . 1 . . . . . 102 GLY H . 53610 1 493 . 1 . 1 102 102 GLY C C 13 176.00812 0.4 . 1 . . . . . 102 GLY C . 53610 1 494 . 1 . 1 102 102 GLY CA C 13 47.35842 0.4 . 1 . . . . . 102 GLY CA . 53610 1 495 . 1 . 1 102 102 GLY N N 15 103.6649 0.2 . 1 . . . . . 102 GLY N . 53610 1 496 . 1 . 1 103 103 GLU H H 1 7.66104 0.04 . 1 . . . . . 103 GLU H . 53610 1 497 . 1 . 1 103 103 GLU C C 13 179.60632 0.4 . 1 . . . . . 103 GLU C . 53610 1 498 . 1 . 1 103 103 GLU CA C 13 59.04889 0.4 . 1 . . . . . 103 GLU CA . 53610 1 499 . 1 . 1 103 103 GLU CB C 13 29.8481 0.4 . 1 . . . . . 103 GLU CB . 53610 1 500 . 1 . 1 103 103 GLU N N 15 121.17541 0.2 . 1 . . . . . 103 GLU N . 53610 1 501 . 1 . 1 104 104 LEU H H 1 8.17482 0.04 . 1 . . . . . 104 LEU H . 53610 1 502 . 1 . 1 104 104 LEU C C 13 178.778 0.4 . 1 . . . . . 104 LEU C . 53610 1 503 . 1 . 1 104 104 LEU CA C 13 57.77245 0.4 . 1 . . . . . 104 LEU CA . 53610 1 504 . 1 . 1 104 104 LEU CB C 13 42.74169 0.4 . 1 . . . . . 104 LEU CB . 53610 1 505 . 1 . 1 104 104 LEU N N 15 119.67942 0.2 . 1 . . . . . 104 LEU N . 53610 1 506 . 1 . 1 105 105 LEU H H 1 8.40934 0.04 . 1 . . . . . 105 LEU H . 53610 1 507 . 1 . 1 105 105 LEU C C 13 178.28337 0.4 . 1 . . . . . 105 LEU C . 53610 1 508 . 1 . 1 105 105 LEU CA C 13 58.27273 0.4 . 1 . . . . . 105 LEU CA . 53610 1 509 . 1 . 1 105 105 LEU CB C 13 41.05655 0.4 . 1 . . . . . 105 LEU CB . 53610 1 510 . 1 . 1 105 105 LEU N N 15 119.29831 0.2 . 1 . . . . . 105 LEU N . 53610 1 511 . 1 . 1 106 106 GLU H H 1 7.36068 0.04 . 1 . . . . . 106 GLU H . 53610 1 512 . 1 . 1 106 106 GLU C C 13 179.19943 0.4 . 1 . . . . . 106 GLU C . 53610 1 513 . 1 . 1 106 106 GLU CA C 13 59.74594 0.4 . 1 . . . . . 106 GLU CA . 53610 1 514 . 1 . 1 106 106 GLU CB C 13 29.34737 0.4 . 1 . . . . . 106 GLU CB . 53610 1 515 . 1 . 1 106 106 GLU N N 15 115.77208 0.2 . 1 . . . . . 106 GLU N . 53610 1 516 . 1 . 1 107 107 LYS H H 1 7.4811 0.04 . 1 . . . . . 107 LYS H . 53610 1 517 . 1 . 1 107 107 LYS C C 13 179.12815 0.4 . 1 . . . . . 107 LYS C . 53610 1 518 . 1 . 1 107 107 LYS CA C 13 59.1844 0.4 . 1 . . . . . 107 LYS CA . 53610 1 519 . 1 . 1 107 107 LYS CB C 13 32.61172 0.4 . 1 . . . . . 107 LYS CB . 53610 1 520 . 1 . 1 107 107 LYS N N 15 119.20912 0.2 . 1 . . . . . 107 LYS N . 53610 1 521 . 1 . 1 108 108 ILE H H 1 8.79311 0.04 . 1 . . . . . 108 ILE H . 53610 1 522 . 1 . 1 108 108 ILE C C 13 177.86993 0.4 . 1 . . . . . 108 ILE C . 53610 1 523 . 1 . 1 108 108 ILE CA C 13 66.19353 0.4 . 1 . . . . . 108 ILE CA . 53610 1 524 . 1 . 1 108 108 ILE CB C 13 38.19531 0.4 . 1 . . . . . 108 ILE CB . 53610 1 525 . 1 . 1 108 108 ILE N N 15 121.05227 0.2 . 1 . . . . . 108 ILE N . 53610 1 526 . 1 . 1 109 109 ILE H H 1 8.23006 0.04 . 1 . . . . . 109 ILE H . 53610 1 527 . 1 . 1 109 109 ILE C C 13 177.50198 0.4 . 1 . . . . . 109 ILE C . 53610 1 528 . 1 . 1 109 109 ILE CA C 13 66.78066 0.4 . 1 . . . . . 109 ILE CA . 53610 1 529 . 1 . 1 109 109 ILE CB C 13 38.05252 0.4 . 1 . . . . . 109 ILE CB . 53610 1 530 . 1 . 1 109 109 ILE N N 15 120.44406 0.2 . 1 . . . . . 109 ILE N . 53610 1 531 . 1 . 1 110 110 GLU H H 1 7.7693 0.04 . 1 . . . . . 110 GLU H . 53610 1 532 . 1 . 1 110 110 GLU C C 13 180.28699 0.4 . 1 . . . . . 110 GLU C . 53610 1 533 . 1 . 1 110 110 GLU CA C 13 59.89779 0.4 . 1 . . . . . 110 GLU CA . 53610 1 534 . 1 . 1 110 110 GLU CB C 13 29.33791 0.4 . 1 . . . . . 110 GLU CB . 53610 1 535 . 1 . 1 110 110 GLU N N 15 118.79525 0.2 . 1 . . . . . 110 GLU N . 53610 1 536 . 1 . 1 111 111 GLU H H 1 8.34051 0.04 . 1 . . . . . 111 GLU H . 53610 1 537 . 1 . 1 111 111 GLU C C 13 180.06023 0.4 . 1 . . . . . 111 GLU C . 53610 1 538 . 1 . 1 111 111 GLU CA C 13 58.93833 0.4 . 1 . . . . . 111 GLU CA . 53610 1 539 . 1 . 1 111 111 GLU CB C 13 29.29794 0.4 . 1 . . . . . 111 GLU CB . 53610 1 540 . 1 . 1 111 111 GLU N N 15 119.90856 0.2 . 1 . . . . . 111 GLU N . 53610 1 541 . 1 . 1 112 112 GLY H H 1 9.09869 0.04 . 1 . . . . . 112 GLY H . 53610 1 542 . 1 . 1 112 112 GLY C C 13 176.2007 0.4 . 1 . . . . . 112 GLY C . 53610 1 543 . 1 . 1 112 112 GLY CA C 13 46.94315 0.4 . 1 . . . . . 112 GLY CA . 53610 1 544 . 1 . 1 112 112 GLY N N 15 109.48362 0.2 . 1 . . . . . 112 GLY N . 53610 1 545 . 1 . 1 113 113 LYS H H 1 8.63743 0.04 . 1 . . . . . 113 LYS H . 53610 1 546 . 1 . 1 113 113 LYS C C 13 179.50198 0.4 . 1 . . . . . 113 LYS C . 53610 1 547 . 1 . 1 113 113 LYS CA C 13 60.01843 0.4 . 1 . . . . . 113 LYS CA . 53610 1 548 . 1 . 1 113 113 LYS CB C 13 32.54219 0.4 . 1 . . . . . 113 LYS CB . 53610 1 549 . 1 . 1 113 113 LYS N N 15 121.75741 0.2 . 1 . . . . . 113 LYS N . 53610 1 550 . 1 . 1 114 114 ALA H H 1 7.57508 0.04 . 1 . . . . . 114 ALA H . 53610 1 551 . 1 . 1 114 114 ALA C C 13 178.53544 0.4 . 1 . . . . . 114 ALA C . 53610 1 552 . 1 . 1 114 114 ALA CA C 13 53.59517 0.4 . 1 . . . . . 114 ALA CA . 53610 1 553 . 1 . 1 114 114 ALA CB C 13 18.19776 0.4 . 1 . . . . . 114 ALA CB . 53610 1 554 . 1 . 1 114 114 ALA N N 15 120.54866 0.2 . 1 . . . . . 114 ALA N . 53610 1 555 . 1 . 1 115 115 LEU H H 1 7.46596 0.04 . 1 . . . . . 115 LEU H . 53610 1 556 . 1 . 1 115 115 LEU C C 13 178.79244 0.4 . 1 . . . . . 115 LEU C . 53610 1 557 . 1 . 1 115 115 LEU CA C 13 56.62577 0.4 . 1 . . . . . 115 LEU CA . 53610 1 558 . 1 . 1 115 115 LEU CB C 13 42.72429 0.4 . 1 . . . . . 115 LEU CB . 53610 1 559 . 1 . 1 115 115 LEU N N 15 117.18272 0.2 . 1 . . . . . 115 LEU N . 53610 1 560 . 1 . 1 116 116 LEU H H 1 7.32129 0.04 . 1 . . . . . 116 LEU H . 53610 1 561 . 1 . 1 116 116 LEU C C 13 176.80522 0.4 . 1 . . . . . 116 LEU C . 53610 1 562 . 1 . 1 116 116 LEU N N 15 117.72284 0.2 . 1 . . . . . 116 LEU N . 53610 1 563 . 1 . 1 117 117 PRO C C 13 179.25081 0.4 . 1 . . . . . 117 PRO C . 53610 1 564 . 1 . 1 117 117 PRO CA C 13 65.59183 0.4 . 1 . . . . . 117 PRO CA . 53610 1 565 . 1 . 1 117 117 PRO CB C 13 31.18211 0.4 . 1 . . . . . 117 PRO CB . 53610 1 566 . 1 . 1 118 118 LEU H H 1 7.06621 0.04 . 1 . . . . . 118 LEU H . 53610 1 567 . 1 . 1 118 118 LEU C C 13 179.19993 0.4 . 1 . . . . . 118 LEU C . 53610 1 568 . 1 . 1 118 118 LEU CA C 13 57.50329 0.4 . 1 . . . . . 118 LEU CA . 53610 1 569 . 1 . 1 118 118 LEU CB C 13 40.96557 0.4 . 1 . . . . . 118 LEU CB . 53610 1 570 . 1 . 1 118 118 LEU N N 15 117.39811 0.2 . 1 . . . . . 118 LEU N . 53610 1 571 . 1 . 1 119 119 VAL H H 1 8.04381 0.04 . 1 . . . . . 119 VAL H . 53610 1 572 . 1 . 1 119 119 VAL C C 13 178.15362 0.4 . 1 . . . . . 119 VAL C . 53610 1 573 . 1 . 1 119 119 VAL CA C 13 67.20899 0.4 . 1 . . . . . 119 VAL CA . 53610 1 574 . 1 . 1 119 119 VAL CB C 13 31.74743 0.4 . 1 . . . . . 119 VAL CB . 53610 1 575 . 1 . 1 119 119 VAL N N 15 121.39523 0.2 . 1 . . . . . 119 VAL N . 53610 1 576 . 1 . 1 120 120 GLU H H 1 7.60838 0.04 . 1 . . . . . 120 GLU H . 53610 1 577 . 1 . 1 120 120 GLU C C 13 178.87252 0.4 . 1 . . . . . 120 GLU C . 53610 1 578 . 1 . 1 120 120 GLU CA C 13 59.19995 0.4 . 1 . . . . . 120 GLU CA . 53610 1 579 . 1 . 1 120 120 GLU CB C 13 29.39269 0.4 . 1 . . . . . 120 GLU CB . 53610 1 580 . 1 . 1 120 120 GLU N N 15 116.44935 0.2 . 1 . . . . . 120 GLU N . 53610 1 581 . 1 . 1 121 121 LYS H H 1 7.37722 0.04 . 1 . . . . . 121 LYS H . 53610 1 582 . 1 . 1 121 121 LYS C C 13 179.47068 0.4 . 1 . . . . . 121 LYS C . 53610 1 583 . 1 . 1 121 121 LYS CA C 13 58.82731 0.4 . 1 . . . . . 121 LYS CA . 53610 1 584 . 1 . 1 121 121 LYS CB C 13 32.40417 0.4 . 1 . . . . . 121 LYS CB . 53610 1 585 . 1 . 1 121 121 LYS N N 15 117.62944 0.2 . 1 . . . . . 121 LYS N . 53610 1 586 . 1 . 1 122 122 ILE H H 1 7.95373 0.04 . 1 . . . . . 122 ILE H . 53610 1 587 . 1 . 1 122 122 ILE C C 13 176.86258 0.4 . 1 . . . . . 122 ILE C . 53610 1 588 . 1 . 1 122 122 ILE CA C 13 65.14555 0.4 . 1 . . . . . 122 ILE CA . 53610 1 589 . 1 . 1 122 122 ILE CB C 13 37.02692 0.4 . 1 . . . . . 122 ILE CB . 53610 1 590 . 1 . 1 122 122 ILE N N 15 119.73586 0.2 . 1 . . . . . 122 ILE N . 53610 1 591 . 1 . 1 123 123 LYS H H 1 7.2811 0.04 . 1 . . . . . 123 LYS H . 53610 1 592 . 1 . 1 123 123 LYS C C 13 177.76595 0.4 . 1 . . . . . 123 LYS C . 53610 1 593 . 1 . 1 123 123 LYS CA C 13 59.62008 0.4 . 1 . . . . . 123 LYS CA . 53610 1 594 . 1 . 1 123 123 LYS CB C 13 32.40086 0.4 . 1 . . . . . 123 LYS CB . 53610 1 595 . 1 . 1 123 123 LYS N N 15 118.0502 0.2 . 1 . . . . . 123 LYS N . 53610 1 596 . 1 . 1 124 124 GLU H H 1 6.98167 0.04 . 1 . . . . . 124 GLU H . 53610 1 597 . 1 . 1 124 124 GLU C C 13 176.41714 0.4 . 1 . . . . . 124 GLU C . 53610 1 598 . 1 . 1 124 124 GLU CA C 13 57.02841 0.4 . 1 . . . . . 124 GLU CA . 53610 1 599 . 1 . 1 124 124 GLU CB C 13 29.89884 0.4 . 1 . . . . . 124 GLU CB . 53610 1 600 . 1 . 1 124 124 GLU N N 15 113.29788 0.2 . 1 . . . . . 124 GLU N . 53610 1 601 . 1 . 1 125 125 ALA H H 1 7.60807 0.04 . 1 . . . . . 125 ALA H . 53610 1 602 . 1 . 1 125 125 ALA C C 13 176.8237 0.4 . 1 . . . . . 125 ALA C . 53610 1 603 . 1 . 1 125 125 ALA CA C 13 52.20403 0.4 . 1 . . . . . 125 ALA CA . 53610 1 604 . 1 . 1 125 125 ALA CB C 13 20.33632 0.4 . 1 . . . . . 125 ALA CB . 53610 1 605 . 1 . 1 125 125 ALA N N 15 120.91742 0.2 . 1 . . . . . 125 ALA N . 53610 1 606 . 1 . 1 126 126 ILE H H 1 6.80681 0.04 . 1 . . . . . 126 ILE H . 53610 1 607 . 1 . 1 126 126 ILE C C 13 179.92096 0.4 . 1 . . . . . 126 ILE C . 53610 1 608 . 1 . 1 126 126 ILE CA C 13 63.24852 0.4 . 1 . . . . . 126 ILE CA . 53610 1 609 . 1 . 1 126 126 ILE CB C 13 39.36154 0.4 . 1 . . . . . 126 ILE CB . 53610 1 610 . 1 . 1 126 126 ILE N N 15 118.58328 0.2 . 1 . . . . . 126 ILE N . 53610 1 stop_ save_