data_50118 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50118 _Entry.Title ; Resonance assignment of human STIM1 CC1 R304W mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-06 _Entry.Accession_date 2019-12-06 _Entry.Last_release_date 2019-12-09 _Entry.Original_release_date 2019-12-09 _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 Petr Rathner . . . . 50118 2 Norbert Mueller . . . . 50118 3 Linda Cerofolini . . . . 50118 4 Enrico Ravera . . . . 50118 5 Claudio Luchinat . . . . 50118 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50118 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 295 50118 '15N chemical shifts' 93 50118 '1H chemical shifts' 369 50118 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-06-29 2019-12-06 update BMRB 'update entry citation' 50118 1 . . 2020-09-05 2019-12-06 original author 'original release' 50118 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50114 'human STIM1 CC1 fragment, wild-type' 50118 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50118 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33106661 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Interhelical interactions within the STIM1 CC1 domain modulate CRAC channel activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 196 _Citation.Page_last 204 _Citation.Year 2021 _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 Petr Rathner P. . . . 50118 1 2 Marc Fahrner M. . . . 50118 1 3 Linda Cerofolini L. . . . 50118 1 4 Herwig Grabmayr H. . . . 50118 1 5 Ferdinand Horvath F. . . . 50118 1 6 Heinrich Krobath H. . . . 50118 1 7 Agrim Gupta A. . . . 50118 1 8 Enrico Ravera E. . . . 50118 1 9 Marco Fragai M. . . . 50118 1 10 Matthias Bechmann M. . . . 50118 1 11 Thomas Renger T. . . . 50118 1 12 Claudio Luchinat C. . . . 50118 1 13 Christoph Romanin C. . . . 50118 1 14 Norbert Muller N. . . . 50118 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50118 _Assembly.ID 1 _Assembly.Name 'STIM1 CC1 R304W' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'STIM1 CC1 R304W' 1 $entity_1 . . yes native no no . . . 50118 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50118 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSPEFNRYSKEHMKKMMKDL EGLHRAEQSLHDLQERLHKA QEEHRTVEVEKVHLEKKLRD EINLAKQEAQRLKELWEGTE NERSRQKYAEEELEQVREAL RKAEKELESHSSWYA ; _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 115 _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 . GLY . 50118 1 2 . SER . 50118 1 3 . PRO . 50118 1 4 . GLU . 50118 1 5 . PHE . 50118 1 6 . ASN . 50118 1 7 . ARG . 50118 1 8 . TYR . 50118 1 9 . SER . 50118 1 10 . LYS . 50118 1 11 . GLU . 50118 1 12 . HIS . 50118 1 13 . MET . 50118 1 14 . LYS . 50118 1 15 . LYS . 50118 1 16 . MET . 50118 1 17 . MET . 50118 1 18 . LYS . 50118 1 19 . ASP . 50118 1 20 . LEU . 50118 1 21 . GLU . 50118 1 22 . GLY . 50118 1 23 . LEU . 50118 1 24 . HIS . 50118 1 25 . ARG . 50118 1 26 . ALA . 50118 1 27 . GLU . 50118 1 28 . GLN . 50118 1 29 . SER . 50118 1 30 . LEU . 50118 1 31 . HIS . 50118 1 32 . ASP . 50118 1 33 . LEU . 50118 1 34 . GLN . 50118 1 35 . GLU . 50118 1 36 . ARG . 50118 1 37 . LEU . 50118 1 38 . HIS . 50118 1 39 . LYS . 50118 1 40 . ALA . 50118 1 41 . GLN . 50118 1 42 . GLU . 50118 1 43 . GLU . 50118 1 44 . HIS . 50118 1 45 . ARG . 50118 1 46 . THR . 50118 1 47 . VAL . 50118 1 48 . GLU . 50118 1 49 . VAL . 50118 1 50 . GLU . 50118 1 51 . LYS . 50118 1 52 . VAL . 50118 1 53 . HIS . 50118 1 54 . LEU . 50118 1 55 . GLU . 50118 1 56 . LYS . 50118 1 57 . LYS . 50118 1 58 . LEU . 50118 1 59 . ARG . 50118 1 60 . ASP . 50118 1 61 . GLU . 50118 1 62 . ILE . 50118 1 63 . ASN . 50118 1 64 . LEU . 50118 1 65 . ALA . 50118 1 66 . LYS . 50118 1 67 . GLN . 50118 1 68 . GLU . 50118 1 69 . ALA . 50118 1 70 . GLN . 50118 1 71 . ARG . 50118 1 72 . LEU . 50118 1 73 . LYS . 50118 1 74 . GLU . 50118 1 75 . LEU . 50118 1 76 . TRP . 50118 1 77 . GLU . 50118 1 78 . GLY . 50118 1 79 . THR . 50118 1 80 . GLU . 50118 1 81 . ASN . 50118 1 82 . GLU . 50118 1 83 . ARG . 50118 1 84 . SER . 50118 1 85 . ARG . 50118 1 86 . GLN . 50118 1 87 . LYS . 50118 1 88 . TYR . 50118 1 89 . ALA . 50118 1 90 . GLU . 50118 1 91 . GLU . 50118 1 92 . GLU . 50118 1 93 . LEU . 50118 1 94 . GLU . 50118 1 95 . GLN . 50118 1 96 . VAL . 50118 1 97 . ARG . 50118 1 98 . GLU . 50118 1 99 . ALA . 50118 1 100 . LEU . 50118 1 101 . ARG . 50118 1 102 . LYS . 50118 1 103 . ALA . 50118 1 104 . GLU . 50118 1 105 . LYS . 50118 1 106 . GLU . 50118 1 107 . LEU . 50118 1 108 . GLU . 50118 1 109 . SER . 50118 1 110 . HIS . 50118 1 111 . SER . 50118 1 112 . SER . 50118 1 113 . TRP . 50118 1 114 . TYR . 50118 1 115 . ALA . 50118 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 50118 1 . SER 2 2 50118 1 . PRO 3 3 50118 1 . GLU 4 4 50118 1 . PHE 5 5 50118 1 . ASN 6 6 50118 1 . ARG 7 7 50118 1 . TYR 8 8 50118 1 . SER 9 9 50118 1 . LYS 10 10 50118 1 . GLU 11 11 50118 1 . HIS 12 12 50118 1 . MET 13 13 50118 1 . LYS 14 14 50118 1 . LYS 15 15 50118 1 . MET 16 16 50118 1 . MET 17 17 50118 1 . LYS 18 18 50118 1 . ASP 19 19 50118 1 . LEU 20 20 50118 1 . GLU 21 21 50118 1 . GLY 22 22 50118 1 . LEU 23 23 50118 1 . HIS 24 24 50118 1 . ARG 25 25 50118 1 . ALA 26 26 50118 1 . GLU 27 27 50118 1 . GLN 28 28 50118 1 . SER 29 29 50118 1 . LEU 30 30 50118 1 . HIS 31 31 50118 1 . ASP 32 32 50118 1 . LEU 33 33 50118 1 . GLN 34 34 50118 1 . GLU 35 35 50118 1 . ARG 36 36 50118 1 . LEU 37 37 50118 1 . HIS 38 38 50118 1 . LYS 39 39 50118 1 . ALA 40 40 50118 1 . GLN 41 41 50118 1 . GLU 42 42 50118 1 . GLU 43 43 50118 1 . HIS 44 44 50118 1 . ARG 45 45 50118 1 . THR 46 46 50118 1 . VAL 47 47 50118 1 . GLU 48 48 50118 1 . VAL 49 49 50118 1 . GLU 50 50 50118 1 . LYS 51 51 50118 1 . VAL 52 52 50118 1 . HIS 53 53 50118 1 . LEU 54 54 50118 1 . GLU 55 55 50118 1 . LYS 56 56 50118 1 . LYS 57 57 50118 1 . LEU 58 58 50118 1 . ARG 59 59 50118 1 . ASP 60 60 50118 1 . GLU 61 61 50118 1 . ILE 62 62 50118 1 . ASN 63 63 50118 1 . LEU 64 64 50118 1 . ALA 65 65 50118 1 . LYS 66 66 50118 1 . GLN 67 67 50118 1 . GLU 68 68 50118 1 . ALA 69 69 50118 1 . GLN 70 70 50118 1 . ARG 71 71 50118 1 . LEU 72 72 50118 1 . LYS 73 73 50118 1 . GLU 74 74 50118 1 . LEU 75 75 50118 1 . TRP 76 76 50118 1 . GLU 77 77 50118 1 . GLY 78 78 50118 1 . THR 79 79 50118 1 . GLU 80 80 50118 1 . ASN 81 81 50118 1 . GLU 82 82 50118 1 . ARG 83 83 50118 1 . SER 84 84 50118 1 . ARG 85 85 50118 1 . GLN 86 86 50118 1 . LYS 87 87 50118 1 . TYR 88 88 50118 1 . ALA 89 89 50118 1 . GLU 90 90 50118 1 . GLU 91 91 50118 1 . GLU 92 92 50118 1 . LEU 93 93 50118 1 . GLU 94 94 50118 1 . GLN 95 95 50118 1 . VAL 96 96 50118 1 . ARG 97 97 50118 1 . GLU 98 98 50118 1 . ALA 99 99 50118 1 . LEU 100 100 50118 1 . ARG 101 101 50118 1 . LYS 102 102 50118 1 . ALA 103 103 50118 1 . GLU 104 104 50118 1 . LYS 105 105 50118 1 . GLU 106 106 50118 1 . LEU 107 107 50118 1 . GLU 108 108 50118 1 . SER 109 109 50118 1 . HIS 110 110 50118 1 . SER 111 111 50118 1 . SER 112 112 50118 1 . TRP 113 113 50118 1 . TYR 114 114 50118 1 . ALA 115 115 50118 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 50118 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50118 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 50118 _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 . . 'pGEX 4T-1' . . . 50118 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50118 _Sample.ID 1 _Sample.Name . _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 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 50118 1 2 SDS '[U-99% 2H]' . . . . . . 7 . . mM . . . . 50118 1 3 'STIM1 CC1 R304W' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 50118 1 4 H2O '[U-99% 2H]' . . . . . . 10 . . '% w/v' . . . . 50118 1 5 H2O 'natural abundance' . . . . . . 90 . . '% w/v' . . . . 50118 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 50118 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.02 . M 50118 1 pH 7.25 . pH 50118 1 pressure 1 . atm 50118 1 temperature 310 . K 50118 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50118 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 50118 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50118 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50118 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5, 3.6' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50118 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50118 2 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 50118 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker Avance 950 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50118 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker Avance 900 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50118 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker Avance III 700 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 50118 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker Avance NEO 700 MHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50118 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50118 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50118 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50118 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50118 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50118 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50118 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50118 1 8 CON no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50118 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50118 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50118 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 50118 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'The appllied correction value (in ppm) was used to calibrate the spectra in CARA software.' 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 na 'methyl carbon' . . . . ppm 0 na indirect 0.25145 . . . . 2.7 50118 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.00000 . . . . -0.026 50118 1 N 15 na nitrogen . . . . ppm 0 na indirect 0.10132 . . . . -0.012 50118 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 50118 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 50118 1 2 '2D 1H-13C HSQC' . . . 50118 1 3 '3D HNCO' . . . 50118 1 4 '3D HNCA' . . . 50118 1 5 '3D HNCACB' . . . 50118 1 6 '3D HBHA(CO)NH' . . . 50118 1 7 '3D HCCH-TOCSY' . . . 50118 1 8 CON . . . 50118 1 9 '3D 1H-15N NOESY' . . . 50118 1 10 '3D 1H-13C NOESY' . . . 50118 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 2 2 SER H H 1 8.281 0.020 . 1 . . . . . 2 SER H . 50118 1 2 . 1 . 1 2 2 SER CA C 13 58.689 0.3 . 1 . . . . . 2 SER CA . 50118 1 3 . 1 . 1 2 2 SER CB C 13 63.938 0.3 . 1 . . . . . 2 SER CB . 50118 1 4 . 1 . 1 2 2 SER N N 15 115.931 0.3 . 1 . . . . . 2 SER N . 50118 1 5 . 1 . 1 6 6 ASN H H 1 8.519 0.020 . 1 . . . . . 6 ASN H . 50118 1 6 . 1 . 1 6 6 ASN HA H 1 4.683 0.020 . 1 . . . . . 6 ASN HA . 50118 1 7 . 1 . 1 6 6 ASN HB2 H 1 2.839 0.020 . 1 . . . . . 6 ASN HB2 . 50118 1 8 . 1 . 1 6 6 ASN HB3 H 1 2.839 0.020 . 1 . . . . . 6 ASN HB3 . 50118 1 9 . 1 . 1 6 6 ASN HD21 H 1 6.892 0.020 . 1 . . . . . 6 ASN HD21 . 50118 1 10 . 1 . 1 6 6 ASN HD22 H 1 7.700 0.020 . 1 . . . . . 6 ASN HD22 . 50118 1 11 . 1 . 1 6 6 ASN C C 13 175.216 0.3 . 1 . . . . . 6 ASN C . 50118 1 12 . 1 . 1 6 6 ASN CA C 13 53.785 0.3 . 1 . . . . . 6 ASN CA . 50118 1 13 . 1 . 1 6 6 ASN CB C 13 38.582 0.3 . 1 . . . . . 6 ASN CB . 50118 1 14 . 1 . 1 6 6 ASN N N 15 120.108 0.3 . 1 . . . . . 6 ASN N . 50118 1 15 . 1 . 1 6 6 ASN ND2 N 15 112.149 0.3 . 1 . . . . . 6 ASN ND2 . 50118 1 16 . 1 . 1 7 7 ARG H H 1 8.126 0.020 . 1 . . . . . 7 ARG H . 50118 1 17 . 1 . 1 7 7 ARG HA H 1 4.056 0.020 . 1 . . . . . 7 ARG HA . 50118 1 18 . 1 . 1 7 7 ARG HB2 H 1 1.616 0.020 . 1 . . . . . 7 ARG HB2 . 50118 1 19 . 1 . 1 7 7 ARG HB3 H 1 1.616 0.020 . 1 . . . . . 7 ARG HB3 . 50118 1 20 . 1 . 1 7 7 ARG HG2 H 1 1.380 0.020 . 1 . . . . . 7 ARG HG2 . 50118 1 21 . 1 . 1 7 7 ARG HG3 H 1 1.380 0.020 . 1 . . . . . 7 ARG HG3 . 50118 1 22 . 1 . 1 7 7 ARG HD2 H 1 3.091 0.020 . 1 . . . . . 7 ARG HD2 . 50118 1 23 . 1 . 1 7 7 ARG HD3 H 1 3.091 0.020 . 1 . . . . . 7 ARG HD3 . 50118 1 24 . 1 . 1 7 7 ARG C C 13 175.943 0.3 . 1 . . . . . 7 ARG C . 50118 1 25 . 1 . 1 7 7 ARG CA C 13 57.460 0.3 . 1 . . . . . 7 ARG CA . 50118 1 26 . 1 . 1 7 7 ARG CB C 13 30.892 0.3 . 1 . . . . . 7 ARG CB . 50118 1 27 . 1 . 1 7 7 ARG CG C 13 27.034 0.3 . 1 . . . . . 7 ARG CG . 50118 1 28 . 1 . 1 7 7 ARG CD C 13 43.541 0.3 . 1 . . . . . 7 ARG CD . 50118 1 29 . 1 . 1 7 7 ARG N N 15 119.979 0.3 . 1 . . . . . 7 ARG N . 50118 1 30 . 1 . 1 8 8 TYR H H 1 7.775 0.020 . 1 . . . . . 8 TYR H . 50118 1 31 . 1 . 1 8 8 TYR HA H 1 4.663 0.020 . 1 . . . . . 8 TYR HA . 50118 1 32 . 1 . 1 8 8 TYR HB2 H 1 2.878 0.020 . 1 . . . . . 8 TYR HB2 . 50118 1 33 . 1 . 1 8 8 TYR HB3 H 1 2.878 0.020 . 1 . . . . . 8 TYR HB3 . 50118 1 34 . 1 . 1 8 8 TYR C C 13 174.783 0.3 . 1 . . . . . 8 TYR C . 50118 1 35 . 1 . 1 8 8 TYR CA C 13 57.130 0.3 . 1 . . . . . 8 TYR CA . 50118 1 36 . 1 . 1 8 8 TYR CB C 13 38.902 0.3 . 1 . . . . . 8 TYR CB . 50118 1 37 . 1 . 1 8 8 TYR N N 15 117.909 0.3 . 1 . . . . . 8 TYR N . 50118 1 38 . 1 . 1 9 9 SER H H 1 7.983 0.020 . 1 . . . . . 9 SER H . 50118 1 39 . 1 . 1 9 9 SER HA H 1 4.411 0.020 . 1 . . . . . 9 SER HA . 50118 1 40 . 1 . 1 9 9 SER HB2 H 1 3.907 0.020 . 1 . . . . . 9 SER HB2 . 50118 1 41 . 1 . 1 9 9 SER HB3 H 1 3.907 0.020 . 1 . . . . . 9 SER HB3 . 50118 1 42 . 1 . 1 9 9 SER C C 13 175.093 0.3 . 1 . . . . . 9 SER C . 50118 1 43 . 1 . 1 9 9 SER CA C 13 59.268 0.3 . 1 . . . . . 9 SER CA . 50118 1 44 . 1 . 1 9 9 SER CB C 13 63.916 0.3 . 1 . . . . . 9 SER CB . 50118 1 45 . 1 . 1 9 9 SER N N 15 115.016 0.3 . 1 . . . . . 9 SER N . 50118 1 46 . 1 . 1 10 10 LYS H H 1 8.286 0.020 . 1 . . . . . 10 LYS H . 50118 1 47 . 1 . 1 10 10 LYS CA C 13 58.255 0.3 . 1 . . . . . 10 LYS CA . 50118 1 48 . 1 . 1 10 10 LYS CB C 13 28.140 0.3 . 1 . . . . . 10 LYS CB . 50118 1 49 . 1 . 1 10 10 LYS N N 15 116.875 0.3 . 1 . . . . . 10 LYS N . 50118 1 50 . 1 . 1 12 12 HIS H H 1 7.840 0.020 . 1 . . . . . 12 HIS H . 50118 1 51 . 1 . 1 12 12 HIS CA C 13 57.508 0.3 . 1 . . . . . 12 HIS CA . 50118 1 52 . 1 . 1 12 12 HIS CB C 13 31.894 0.3 . 1 . . . . . 12 HIS CB . 50118 1 53 . 1 . 1 12 12 HIS N N 15 118.141 0.3 . 1 . . . . . 12 HIS N . 50118 1 54 . 1 . 1 13 13 MET H H 1 8.645 0.020 . 1 . . . . . 13 MET H . 50118 1 55 . 1 . 1 13 13 MET CA C 13 59.857 0.3 . 1 . . . . . 13 MET CA . 50118 1 56 . 1 . 1 13 13 MET N N 15 123.487 0.3 . 1 . . . . . 13 MET N . 50118 1 57 . 1 . 1 14 14 LYS H H 1 8.063 0.020 . 1 . . . . . 14 LYS H . 50118 1 58 . 1 . 1 14 14 LYS HA H 1 4.097 0.020 . 1 . . . . . 14 LYS HA . 50118 1 59 . 1 . 1 14 14 LYS HB2 H 1 2.019 0.020 . 1 . . . . . 14 LYS HB2 . 50118 1 60 . 1 . 1 14 14 LYS HB3 H 1 2.019 0.020 . 1 . . . . . 14 LYS HB3 . 50118 1 61 . 1 . 1 14 14 LYS HG2 H 1 1.590 0.020 . 1 . . . . . 14 LYS HG2 . 50118 1 62 . 1 . 1 14 14 LYS HG3 H 1 1.590 0.020 . 1 . . . . . 14 LYS HG3 . 50118 1 63 . 1 . 1 14 14 LYS HD2 H 1 1.724 0.020 . 1 . . . . . 14 LYS HD2 . 50118 1 64 . 1 . 1 14 14 LYS HD3 H 1 1.724 0.020 . 1 . . . . . 14 LYS HD3 . 50118 1 65 . 1 . 1 14 14 LYS HE2 H 1 3.042 0.020 . 1 . . . . . 14 LYS HE2 . 50118 1 66 . 1 . 1 14 14 LYS HE3 H 1 3.042 0.020 . 1 . . . . . 14 LYS HE3 . 50118 1 67 . 1 . 1 14 14 LYS C C 13 176.466 0.3 . 1 . . . . . 14 LYS C . 50118 1 68 . 1 . 1 14 14 LYS CA C 13 59.776 0.3 . 1 . . . . . 14 LYS CA . 50118 1 69 . 1 . 1 14 14 LYS CB C 13 32.399 0.3 . 1 . . . . . 14 LYS CB . 50118 1 70 . 1 . 1 14 14 LYS CG C 13 24.799 0.3 . 1 . . . . . 14 LYS CG . 50118 1 71 . 1 . 1 14 14 LYS CD C 13 29.114 0.3 . 1 . . . . . 14 LYS CD . 50118 1 72 . 1 . 1 14 14 LYS CE C 13 42.321 0.3 . 1 . . . . . 14 LYS CE . 50118 1 73 . 1 . 1 14 14 LYS N N 15 120.129 0.3 . 1 . . . . . 14 LYS N . 50118 1 74 . 1 . 1 15 15 LYS H H 1 8.221 0.020 . 1 . . . . . 15 LYS H . 50118 1 75 . 1 . 1 15 15 LYS C C 13 178.346 0.3 . 1 . . . . . 15 LYS C . 50118 1 76 . 1 . 1 15 15 LYS CA C 13 59.016 0.3 . 1 . . . . . 15 LYS CA . 50118 1 77 . 1 . 1 15 15 LYS N N 15 118.163 0.3 . 1 . . . . . 15 LYS N . 50118 1 78 . 1 . 1 16 16 MET H H 1 7.924 0.020 . 1 . . . . . 16 MET H . 50118 1 79 . 1 . 1 16 16 MET HA H 1 4.254 0.020 . 1 . . . . . 16 MET HA . 50118 1 80 . 1 . 1 16 16 MET HB2 H 1 2.147 0.020 . 1 . . . . . 16 MET HB2 . 50118 1 81 . 1 . 1 16 16 MET HB3 H 1 2.147 0.020 . 1 . . . . . 16 MET HB3 . 50118 1 82 . 1 . 1 16 16 MET C C 13 177.840 0.3 . 1 . . . . . 16 MET C . 50118 1 83 . 1 . 1 16 16 MET CA C 13 58.101 0.3 . 1 . . . . . 16 MET CA . 50118 1 84 . 1 . 1 16 16 MET CB C 13 33.117 0.3 . 1 . . . . . 16 MET CB . 50118 1 85 . 1 . 1 16 16 MET CG C 13 32.049 0.3 . 1 . . . . . 16 MET CG . 50118 1 86 . 1 . 1 16 16 MET N N 15 117.873 0.3 . 1 . . . . . 16 MET N . 50118 1 87 . 1 . 1 17 17 MET H H 1 7.935 0.020 . 1 . . . . . 17 MET H . 50118 1 88 . 1 . 1 17 17 MET HA H 1 4.254 0.020 . 1 . . . . . 17 MET HA . 50118 1 89 . 1 . 1 17 17 MET HB2 H 1 2.120 0.020 . 1 . . . . . 17 MET HB2 . 50118 1 90 . 1 . 1 17 17 MET HB3 H 1 2.120 0.020 . 1 . . . . . 17 MET HB3 . 50118 1 91 . 1 . 1 17 17 MET HG2 H 1 2.605 0.020 . 1 . . . . . 17 MET HG2 . 50118 1 92 . 1 . 1 17 17 MET HG3 H 1 2.605 0.020 . 1 . . . . . 17 MET HG3 . 50118 1 93 . 1 . 1 17 17 MET C C 13 177.520 0.3 . 1 . . . . . 17 MET C . 50118 1 94 . 1 . 1 17 17 MET CA C 13 57.660 0.3 . 1 . . . . . 17 MET CA . 50118 1 95 . 1 . 1 17 17 MET CB C 13 32.592 0.3 . 1 . . . . . 17 MET CB . 50118 1 96 . 1 . 1 17 17 MET N N 15 116.166 0.3 . 1 . . . . . 17 MET N . 50118 1 97 . 1 . 1 18 18 LYS H H 1 7.747 0.020 . 1 . . . . . 18 LYS H . 50118 1 98 . 1 . 1 18 18 LYS HA H 1 4.178 0.020 . 1 . . . . . 18 LYS HA . 50118 1 99 . 1 . 1 18 18 LYS HB2 H 1 1.907 0.020 . 1 . . . . . 18 LYS HB2 . 50118 1 100 . 1 . 1 18 18 LYS HB3 H 1 1.907 0.020 . 1 . . . . . 18 LYS HB3 . 50118 1 101 . 1 . 1 18 18 LYS C C 13 178.013 0.3 . 1 . . . . . 18 LYS C . 50118 1 102 . 1 . 1 18 18 LYS CA C 13 58.145 0.3 . 1 . . . . . 18 LYS CA . 50118 1 103 . 1 . 1 18 18 LYS CB C 13 32.136 0.3 . 1 . . . . . 18 LYS CB . 50118 1 104 . 1 . 1 18 18 LYS N N 15 118.160 0.3 . 1 . . . . . 18 LYS N . 50118 1 105 . 1 . 1 19 19 ASP H H 1 8.059 0.020 . 1 . . . . . 19 ASP H . 50118 1 106 . 1 . 1 19 19 ASP HA H 1 4.464 0.020 . 1 . . . . . 19 ASP HA . 50118 1 107 . 1 . 1 19 19 ASP HB2 H 1 2.954 0.020 . 1 . . . . . 19 ASP HB2 . 50118 1 108 . 1 . 1 19 19 ASP HB3 H 1 2.954 0.020 . 1 . . . . . 19 ASP HB3 . 50118 1 109 . 1 . 1 19 19 ASP C C 13 177.114 0.3 . 1 . . . . . 19 ASP C . 50118 1 110 . 1 . 1 19 19 ASP CA C 13 56.319 0.3 . 1 . . . . . 19 ASP CA . 50118 1 111 . 1 . 1 19 19 ASP CB C 13 40.779 0.3 . 1 . . . . . 19 ASP CB . 50118 1 112 . 1 . 1 19 19 ASP N N 15 119.010 0.3 . 1 . . . . . 19 ASP N . 50118 1 113 . 1 . 1 20 20 LEU H H 1 7.857 0.020 . 1 . . . . . 20 LEU H . 50118 1 114 . 1 . 1 20 20 LEU HA H 1 4.366 0.020 . 1 . . . . . 20 LEU HA . 50118 1 115 . 1 . 1 20 20 LEU HB2 H 1 1.692 0.020 . 1 . . . . . 20 LEU HB2 . 50118 1 116 . 1 . 1 20 20 LEU HB3 H 1 1.692 0.020 . 1 . . . . . 20 LEU HB3 . 50118 1 117 . 1 . 1 20 20 LEU C C 13 177.858 0.3 . 1 . . . . . 20 LEU C . 50118 1 118 . 1 . 1 20 20 LEU CA C 13 56.929 0.3 . 1 . . . . . 20 LEU CA . 50118 1 119 . 1 . 1 20 20 LEU CB C 13 42.065 0.3 . 1 . . . . . 20 LEU CB . 50118 1 120 . 1 . 1 20 20 LEU N N 15 120.884 0.3 . 1 . . . . . 20 LEU N . 50118 1 121 . 1 . 1 21 21 GLU H H 1 8.256 0.020 . 1 . . . . . 21 GLU H . 50118 1 122 . 1 . 1 21 21 GLU HA H 1 4.095 0.020 . 1 . . . . . 21 GLU HA . 50118 1 123 . 1 . 1 21 21 GLU HB2 H 1 2.166 0.020 . 1 . . . . . 21 GLU HB2 . 50118 1 124 . 1 . 1 21 21 GLU HB3 H 1 2.166 0.020 . 1 . . . . . 21 GLU HB3 . 50118 1 125 . 1 . 1 21 21 GLU C C 13 178.370 0.3 . 1 . . . . . 21 GLU C . 50118 1 126 . 1 . 1 21 21 GLU CA C 13 58.734 0.3 . 1 . . . . . 21 GLU CA . 50118 1 127 . 1 . 1 21 21 GLU CB C 13 29.364 0.3 . 1 . . . . . 21 GLU CB . 50118 1 128 . 1 . 1 21 21 GLU CG C 13 36.136 0.3 . 1 . . . . . 21 GLU CG . 50118 1 129 . 1 . 1 21 21 GLU N N 15 121.261 0.3 . 1 . . . . . 21 GLU N . 50118 1 130 . 1 . 1 22 22 GLY H H 1 8.380 0.020 . 1 . . . . . 22 GLY H . 50118 1 131 . 1 . 1 22 22 GLY HA2 H 1 3.954 0.020 . 1 . . . . . 22 GLY HA2 . 50118 1 132 . 1 . 1 22 22 GLY HA3 H 1 3.954 0.020 . 1 . . . . . 22 GLY HA3 . 50118 1 133 . 1 . 1 22 22 GLY C C 13 174.994 0.3 . 1 . . . . . 22 GLY C . 50118 1 134 . 1 . 1 22 22 GLY CA C 13 46.371 0.3 . 1 . . . . . 22 GLY CA . 50118 1 135 . 1 . 1 22 22 GLY N N 15 106.975 0.3 . 1 . . . . . 22 GLY N . 50118 1 136 . 1 . 1 23 23 LEU H H 1 7.699 0.020 . 1 . . . . . 23 LEU H . 50118 1 137 . 1 . 1 23 23 LEU HA H 1 4.250 0.020 . 1 . . . . . 23 LEU HA . 50118 1 138 . 1 . 1 23 23 LEU HB2 H 1 1.748 0.020 . 1 . . . . . 23 LEU HB2 . 50118 1 139 . 1 . 1 23 23 LEU HB3 H 1 1.748 0.020 . 1 . . . . . 23 LEU HB3 . 50118 1 140 . 1 . 1 23 23 LEU HD11 H 1 0.921 0.020 . 1 . . . . . 23 LEU HD1 . 50118 1 141 . 1 . 1 23 23 LEU HD12 H 1 0.921 0.020 . 1 . . . . . 23 LEU HD1 . 50118 1 142 . 1 . 1 23 23 LEU HD13 H 1 0.921 0.020 . 1 . . . . . 23 LEU HD1 . 50118 1 143 . 1 . 1 23 23 LEU HD21 H 1 0.921 0.020 . 1 . . . . . 23 LEU HD2 . 50118 1 144 . 1 . 1 23 23 LEU HD22 H 1 0.921 0.020 . 1 . . . . . 23 LEU HD2 . 50118 1 145 . 1 . 1 23 23 LEU HD23 H 1 0.921 0.020 . 1 . . . . . 23 LEU HD2 . 50118 1 146 . 1 . 1 23 23 LEU C C 13 177.815 0.3 . 1 . . . . . 23 LEU C . 50118 1 147 . 1 . 1 23 23 LEU CA C 13 56.469 0.3 . 1 . . . . . 23 LEU CA . 50118 1 148 . 1 . 1 23 23 LEU CB C 13 41.567 0.3 . 1 . . . . . 23 LEU CB . 50118 1 149 . 1 . 1 23 23 LEU CD1 C 13 24.475 0.3 . 1 . . . . . 23 LEU CD1 . 50118 1 150 . 1 . 1 23 23 LEU N N 15 120.292 0.3 . 1 . . . . . 23 LEU N . 50118 1 151 . 1 . 1 24 24 HIS H H 1 8.101 0.020 . 1 . . . . . 24 HIS H . 50118 1 152 . 1 . 1 24 24 HIS HB2 H 1 3.334 0.020 . 1 . . . . . 24 HIS HB2 . 50118 1 153 . 1 . 1 24 24 HIS HB3 H 1 3.334 0.020 . 1 . . . . . 24 HIS HB3 . 50118 1 154 . 1 . 1 24 24 HIS C C 13 176.313 0.3 . 1 . . . . . 24 HIS C . 50118 1 155 . 1 . 1 24 24 HIS CA C 13 57.317 0.3 . 1 . . . . . 24 HIS CA . 50118 1 156 . 1 . 1 24 24 HIS CB C 13 28.410 0.3 . 1 . . . . . 24 HIS CB . 50118 1 157 . 1 . 1 24 24 HIS N N 15 117.016 0.3 . 1 . . . . . 24 HIS N . 50118 1 158 . 1 . 1 25 25 ARG H H 1 8.212 0.020 . 1 . . . . . 25 ARG H . 50118 1 159 . 1 . 1 25 25 ARG HA H 1 4.314 0.020 . 1 . . . . . 25 ARG HA . 50118 1 160 . 1 . 1 25 25 ARG HB2 H 1 1.985 0.020 . 1 . . . . . 25 ARG HB2 . 50118 1 161 . 1 . 1 25 25 ARG HB3 H 1 1.985 0.020 . 1 . . . . . 25 ARG HB3 . 50118 1 162 . 1 . 1 25 25 ARG C C 13 177.523 0.3 . 1 . . . . . 25 ARG C . 50118 1 163 . 1 . 1 25 25 ARG CA C 13 57.831 0.3 . 1 . . . . . 25 ARG CA . 50118 1 164 . 1 . 1 25 25 ARG CB C 13 30.418 0.3 . 1 . . . . . 25 ARG CB . 50118 1 165 . 1 . 1 25 25 ARG CG C 13 27.133 0.3 . 1 . . . . . 25 ARG CG . 50118 1 166 . 1 . 1 25 25 ARG CD C 13 43.413 0.3 . 1 . . . . . 25 ARG CD . 50118 1 167 . 1 . 1 25 25 ARG N N 15 119.905 0.3 . 1 . . . . . 25 ARG N . 50118 1 168 . 1 . 1 26 26 ALA H H 1 8.094 0.020 . 1 . . . . . 26 ALA H . 50118 1 169 . 1 . 1 26 26 ALA HA H 1 4.266 0.020 . 1 . . . . . 26 ALA HA . 50118 1 170 . 1 . 1 26 26 ALA HB1 H 1 1.550 0.020 . 1 . . . . . 26 ALA HB . 50118 1 171 . 1 . 1 26 26 ALA HB2 H 1 1.550 0.020 . 1 . . . . . 26 ALA HB . 50118 1 172 . 1 . 1 26 26 ALA HB3 H 1 1.550 0.020 . 1 . . . . . 26 ALA HB . 50118 1 173 . 1 . 1 26 26 ALA C C 13 178.070 0.3 . 1 . . . . . 26 ALA C . 50118 1 174 . 1 . 1 26 26 ALA CA C 13 54.106 0.3 . 1 . . . . . 26 ALA CA . 50118 1 175 . 1 . 1 26 26 ALA CB C 13 18.347 0.3 . 1 . . . . . 26 ALA CB . 50118 1 176 . 1 . 1 26 26 ALA N N 15 122.680 0.3 . 1 . . . . . 26 ALA N . 50118 1 177 . 1 . 1 27 27 GLU H H 1 8.248 0.020 . 1 . . . . . 27 GLU H . 50118 1 178 . 1 . 1 27 27 GLU C C 13 177.749 0.3 . 1 . . . . . 27 GLU C . 50118 1 179 . 1 . 1 27 27 GLU CA C 13 59.150 0.3 . 1 . . . . . 27 GLU CA . 50118 1 180 . 1 . 1 27 27 GLU CB C 13 29.437 0.3 . 1 . . . . . 27 GLU CB . 50118 1 181 . 1 . 1 27 27 GLU N N 15 117.792 0.3 . 1 . . . . . 27 GLU N . 50118 1 182 . 1 . 1 28 28 GLN H H 1 8.106 0.020 . 1 . . . . . 28 GLN H . 50118 1 183 . 1 . 1 28 28 GLN HA H 1 4.228 0.020 . 1 . . . . . 28 GLN HA . 50118 1 184 . 1 . 1 28 28 GLN HB2 H 1 2.168 0.020 . 1 . . . . . 28 GLN HB2 . 50118 1 185 . 1 . 1 28 28 GLN HB3 H 1 2.168 0.020 . 1 . . . . . 28 GLN HB3 . 50118 1 186 . 1 . 1 28 28 GLN C C 13 177.520 0.3 . 1 . . . . . 28 GLN C . 50118 1 187 . 1 . 1 28 28 GLN CA C 13 57.857 0.3 . 1 . . . . . 28 GLN CA . 50118 1 188 . 1 . 1 28 28 GLN CB C 13 28.771 0.3 . 1 . . . . . 28 GLN CB . 50118 1 189 . 1 . 1 28 28 GLN N N 15 118.206 0.3 . 1 . . . . . 28 GLN N . 50118 1 190 . 1 . 1 29 29 SER H H 1 8.228 0.020 . 1 . . . . . 29 SER H . 50118 1 191 . 1 . 1 29 29 SER C C 13 175.952 0.3 . 1 . . . . . 29 SER C . 50118 1 192 . 1 . 1 29 29 SER CA C 13 61.135 0.3 . 1 . . . . . 29 SER CA . 50118 1 193 . 1 . 1 29 29 SER CB C 13 63.788 0.3 . 1 . . . . . 29 SER CB . 50118 1 194 . 1 . 1 29 29 SER N N 15 115.938 0.3 . 1 . . . . . 29 SER N . 50118 1 195 . 1 . 1 30 30 LEU H H 1 8.339 0.020 . 1 . . . . . 30 LEU H . 50118 1 196 . 1 . 1 30 30 LEU HA H 1 4.091 0.020 . 1 . . . . . 30 LEU HA . 50118 1 197 . 1 . 1 30 30 LEU HB2 H 1 1.744 0.020 . 1 . . . . . 30 LEU HB2 . 50118 1 198 . 1 . 1 30 30 LEU HB3 H 1 1.744 0.020 . 1 . . . . . 30 LEU HB3 . 50118 1 199 . 1 . 1 30 30 LEU C C 13 178.370 0.3 . 1 . . . . . 30 LEU C . 50118 1 200 . 1 . 1 30 30 LEU CA C 13 57.967 0.3 . 1 . . . . . 30 LEU CA . 50118 1 201 . 1 . 1 30 30 LEU CB C 13 41.444 0.3 . 1 . . . . . 30 LEU CB . 50118 1 202 . 1 . 1 30 30 LEU N N 15 121.980 0.3 . 1 . . . . . 30 LEU N . 50118 1 203 . 1 . 1 31 31 HIS H H 1 8.167 0.020 . 1 . . . . . 31 HIS H . 50118 1 204 . 1 . 1 31 31 HIS C C 13 177.257 0.3 . 1 . . . . . 31 HIS C . 50118 1 205 . 1 . 1 31 31 HIS CA C 13 58.882 0.3 . 1 . . . . . 31 HIS CA . 50118 1 206 . 1 . 1 31 31 HIS CB C 13 27.962 0.3 . 1 . . . . . 31 HIS CB . 50118 1 207 . 1 . 1 31 31 HIS N N 15 117.189 0.3 . 1 . . . . . 31 HIS N . 50118 1 208 . 1 . 1 32 32 ASP H H 1 8.355 0.020 . 1 . . . . . 32 ASP H . 50118 1 209 . 1 . 1 32 32 ASP C C 13 178.744 0.3 . 1 . . . . . 32 ASP C . 50118 1 210 . 1 . 1 32 32 ASP CA C 13 57.135 0.3 . 1 . . . . . 32 ASP CA . 50118 1 211 . 1 . 1 32 32 ASP CB C 13 40.309 0.3 . 1 . . . . . 32 ASP CB . 50118 1 212 . 1 . 1 32 32 ASP N N 15 120.687 0.3 . 1 . . . . . 32 ASP N . 50118 1 213 . 1 . 1 33 33 LEU H H 1 8.174 0.020 . 1 . . . . . 33 LEU H . 50118 1 214 . 1 . 1 33 33 LEU HB2 H 1 1.836 0.020 . 1 . . . . . 33 LEU HB2 . 50118 1 215 . 1 . 1 33 33 LEU HB3 H 1 1.836 0.020 . 1 . . . . . 33 LEU HB3 . 50118 1 216 . 1 . 1 33 33 LEU C C 13 178.445 0.3 . 1 . . . . . 33 LEU C . 50118 1 217 . 1 . 1 33 33 LEU CA C 13 58.277 0.3 . 1 . . . . . 33 LEU CA . 50118 1 218 . 1 . 1 33 33 LEU CB C 13 41.689 0.3 . 1 . . . . . 33 LEU CB . 50118 1 219 . 1 . 1 33 33 LEU N N 15 121.805 0.3 . 1 . . . . . 33 LEU N . 50118 1 220 . 1 . 1 34 34 GLN H H 1 8.389 0.020 . 1 . . . . . 34 GLN H . 50118 1 221 . 1 . 1 34 34 GLN C C 13 178.186 0.3 . 1 . . . . . 34 GLN C . 50118 1 222 . 1 . 1 34 34 GLN CA C 13 59.885 0.3 . 1 . . . . . 34 GLN CA . 50118 1 223 . 1 . 1 34 34 GLN CB C 13 28.538 0.3 . 1 . . . . . 34 GLN CB . 50118 1 224 . 1 . 1 34 34 GLN N N 15 118.263 0.3 . 1 . . . . . 34 GLN N . 50118 1 225 . 1 . 1 35 35 GLU H H 1 7.968 0.020 . 1 . . . . . 35 GLU H . 50118 1 226 . 1 . 1 35 35 GLU HA H 1 4.139 0.020 . 1 . . . . . 35 GLU HA . 50118 1 227 . 1 . 1 35 35 GLU HB2 H 1 2.174 0.020 . 1 . . . . . 35 GLU HB2 . 50118 1 228 . 1 . 1 35 35 GLU HB3 H 1 2.174 0.020 . 1 . . . . . 35 GLU HB3 . 50118 1 229 . 1 . 1 35 35 GLU C C 13 179.305 0.3 . 1 . . . . . 35 GLU C . 50118 1 230 . 1 . 1 35 35 GLU CA C 13 59.438 0.3 . 1 . . . . . 35 GLU CA . 50118 1 231 . 1 . 1 35 35 GLU CB C 13 29.305 0.3 . 1 . . . . . 35 GLU CB . 50118 1 232 . 1 . 1 35 35 GLU CG C 13 36.136 0.3 . 1 . . . . . 35 GLU CG . 50118 1 233 . 1 . 1 35 35 GLU N N 15 118.585 0.3 . 1 . . . . . 35 GLU N . 50118 1 234 . 1 . 1 36 36 ARG H H 1 8.024 0.020 . 1 . . . . . 36 ARG H . 50118 1 235 . 1 . 1 36 36 ARG CA C 13 57.098 0.3 . 1 . . . . . 36 ARG CA . 50118 1 236 . 1 . 1 36 36 ARG CB C 13 32.649 0.3 . 1 . . . . . 36 ARG CB . 50118 1 237 . 1 . 1 36 36 ARG N N 15 120.050 0.3 . 1 . . . . . 36 ARG N . 50118 1 238 . 1 . 1 39 39 LYS H H 1 7.589 0.020 . 1 . . . . . 39 LYS H . 50118 1 239 . 1 . 1 39 39 LYS HA H 1 4.159 0.020 . 1 . . . . . 39 LYS HA . 50118 1 240 . 1 . 1 39 39 LYS HB2 H 1 1.973 0.020 . 1 . . . . . 39 LYS HB2 . 50118 1 241 . 1 . 1 39 39 LYS HB3 H 1 1.973 0.020 . 1 . . . . . 39 LYS HB3 . 50118 1 242 . 1 . 1 39 39 LYS HD2 H 1 1.746 0.020 . 1 . . . . . 39 LYS HD2 . 50118 1 243 . 1 . 1 39 39 LYS HD3 H 1 1.746 0.020 . 1 . . . . . 39 LYS HD3 . 50118 1 244 . 1 . 1 39 39 LYS C C 13 178.206 0.3 . 1 . . . . . 39 LYS C . 50118 1 245 . 1 . 1 39 39 LYS CA C 13 59.075 0.3 . 1 . . . . . 39 LYS CA . 50118 1 246 . 1 . 1 39 39 LYS CB C 13 32.208 0.3 . 1 . . . . . 39 LYS CB . 50118 1 247 . 1 . 1 39 39 LYS CG C 13 25.036 0.3 . 1 . . . . . 39 LYS CG . 50118 1 248 . 1 . 1 39 39 LYS CD C 13 29.131 0.3 . 1 . . . . . 39 LYS CD . 50118 1 249 . 1 . 1 39 39 LYS CE C 13 42.303 0.3 . 1 . . . . . 39 LYS CE . 50118 1 250 . 1 . 1 39 39 LYS N N 15 118.763 0.3 . 1 . . . . . 39 LYS N . 50118 1 251 . 1 . 1 40 40 ALA H H 1 7.999 0.020 . 1 . . . . . 40 ALA H . 50118 1 252 . 1 . 1 40 40 ALA HA H 1 4.272 0.020 . 1 . . . . . 40 ALA HA . 50118 1 253 . 1 . 1 40 40 ALA HB1 H 1 1.614 0.020 . 1 . . . . . 40 ALA HB . 50118 1 254 . 1 . 1 40 40 ALA HB2 H 1 1.614 0.020 . 1 . . . . . 40 ALA HB . 50118 1 255 . 1 . 1 40 40 ALA HB3 H 1 1.614 0.020 . 1 . . . . . 40 ALA HB . 50118 1 256 . 1 . 1 40 40 ALA C C 13 179.856 0.3 . 1 . . . . . 40 ALA C . 50118 1 257 . 1 . 1 40 40 ALA CA C 13 54.712 0.3 . 1 . . . . . 40 ALA CA . 50118 1 258 . 1 . 1 40 40 ALA CB C 13 18.344 0.3 . 1 . . . . . 40 ALA CB . 50118 1 259 . 1 . 1 40 40 ALA N N 15 121.679 0.3 . 1 . . . . . 40 ALA N . 50118 1 260 . 1 . 1 41 41 GLN H H 1 8.176 0.020 . 1 . . . . . 41 GLN H . 50118 1 261 . 1 . 1 41 41 GLN HA H 1 4.147 0.020 . 1 . . . . . 41 GLN HA . 50118 1 262 . 1 . 1 41 41 GLN HB2 H 1 2.178 0.020 . 1 . . . . . 41 GLN HB2 . 50118 1 263 . 1 . 1 41 41 GLN HB3 H 1 2.178 0.020 . 1 . . . . . 41 GLN HB3 . 50118 1 264 . 1 . 1 41 41 GLN C C 13 178.373 0.3 . 1 . . . . . 41 GLN C . 50118 1 265 . 1 . 1 41 41 GLN CA C 13 58.557 0.3 . 1 . . . . . 41 GLN CA . 50118 1 266 . 1 . 1 41 41 GLN CB C 13 28.982 0.3 . 1 . . . . . 41 GLN CB . 50118 1 267 . 1 . 1 41 41 GLN N N 15 117.070 0.3 . 1 . . . . . 41 GLN N . 50118 1 268 . 1 . 1 42 42 GLU H H 1 8.010 0.020 . 1 . . . . . 42 GLU H . 50118 1 269 . 1 . 1 42 42 GLU HA H 1 4.073 0.020 . 1 . . . . . 42 GLU HA . 50118 1 270 . 1 . 1 42 42 GLU C C 13 178.074 0.3 . 1 . . . . . 42 GLU C . 50118 1 271 . 1 . 1 42 42 GLU CA C 13 58.466 0.3 . 1 . . . . . 42 GLU CA . 50118 1 272 . 1 . 1 42 42 GLU CB C 13 29.915 0.3 . 1 . . . . . 42 GLU CB . 50118 1 273 . 1 . 1 42 42 GLU N N 15 119.349 0.3 . 1 . . . . . 42 GLU N . 50118 1 274 . 1 . 1 43 43 GLU H H 1 7.958 0.020 . 1 . . . . . 43 GLU H . 50118 1 275 . 1 . 1 43 43 GLU HA H 1 4.236 0.020 . 1 . . . . . 43 GLU HA . 50118 1 276 . 1 . 1 43 43 GLU HB2 H 1 2.063 0.020 . 1 . . . . . 43 GLU HB2 . 50118 1 277 . 1 . 1 43 43 GLU HB3 H 1 2.063 0.020 . 1 . . . . . 43 GLU HB3 . 50118 1 278 . 1 . 1 43 43 GLU C C 13 176.444 0.3 . 1 . . . . . 43 GLU C . 50118 1 279 . 1 . 1 43 43 GLU CA C 13 56.821 0.3 . 1 . . . . . 43 GLU CA . 50118 1 280 . 1 . 1 43 43 GLU CB C 13 30.092 0.3 . 1 . . . . . 43 GLU CB . 50118 1 281 . 1 . 1 43 43 GLU CG C 13 36.260 0.3 . 1 . . . . . 43 GLU CG . 50118 1 282 . 1 . 1 43 43 GLU N N 15 117.067 0.3 . 1 . . . . . 43 GLU N . 50118 1 283 . 1 . 1 44 44 HIS H H 1 7.973 0.020 . 1 . . . . . 44 HIS H . 50118 1 284 . 1 . 1 44 44 HIS HB2 H 1 3.392 0.020 . 1 . . . . . 44 HIS HB2 . 50118 1 285 . 1 . 1 44 44 HIS HB3 H 1 3.392 0.020 . 1 . . . . . 44 HIS HB3 . 50118 1 286 . 1 . 1 44 44 HIS C C 13 174.409 0.3 . 1 . . . . . 44 HIS C . 50118 1 287 . 1 . 1 44 44 HIS CA C 13 56.067 0.3 . 1 . . . . . 44 HIS CA . 50118 1 288 . 1 . 1 44 44 HIS CB C 13 28.467 0.3 . 1 . . . . . 44 HIS CB . 50118 1 289 . 1 . 1 44 44 HIS N N 15 116.623 0.3 . 1 . . . . . 44 HIS N . 50118 1 290 . 1 . 1 45 45 ARG H H 1 8.171 0.020 . 1 . . . . . 45 ARG H . 50118 1 291 . 1 . 1 45 45 ARG HA H 1 4.397 0.020 . 1 . . . . . 45 ARG HA . 50118 1 292 . 1 . 1 45 45 ARG HB2 H 1 1.895 0.020 . 1 . . . . . 45 ARG HB2 . 50118 1 293 . 1 . 1 45 45 ARG HB3 H 1 1.895 0.020 . 1 . . . . . 45 ARG HB3 . 50118 1 294 . 1 . 1 45 45 ARG C C 13 176.238 0.3 . 1 . . . . . 45 ARG C . 50118 1 295 . 1 . 1 45 45 ARG CA C 13 56.643 0.3 . 1 . . . . . 45 ARG CA . 50118 1 296 . 1 . 1 45 45 ARG CB C 13 30.752 0.3 . 1 . . . . . 45 ARG CB . 50118 1 297 . 1 . 1 45 45 ARG CG C 13 27.133 0.3 . 1 . . . . . 45 ARG CG . 50118 1 298 . 1 . 1 45 45 ARG CD C 13 43.413 0.3 . 1 . . . . . 45 ARG CD . 50118 1 299 . 1 . 1 45 45 ARG N N 15 119.946 0.3 . 1 . . . . . 45 ARG N . 50118 1 300 . 1 . 1 46 46 THR H H 1 8.076 0.020 . 1 . . . . . 46 THR H . 50118 1 301 . 1 . 1 46 46 THR HA H 1 4.463 0.020 . 1 . . . . . 46 THR HA . 50118 1 302 . 1 . 1 46 46 THR HB H 1 4.308 0.020 . 1 . . . . . 46 THR HB . 50118 1 303 . 1 . 1 46 46 THR HG21 H 1 1.274 0.020 . 1 . . . . . 46 THR HG2 . 50118 1 304 . 1 . 1 46 46 THR HG22 H 1 1.274 0.020 . 1 . . . . . 46 THR HG2 . 50118 1 305 . 1 . 1 46 46 THR HG23 H 1 1.274 0.020 . 1 . . . . . 46 THR HG2 . 50118 1 306 . 1 . 1 46 46 THR C C 13 174.544 0.3 . 1 . . . . . 46 THR C . 50118 1 307 . 1 . 1 46 46 THR CA C 13 61.923 0.3 . 1 . . . . . 46 THR CA . 50118 1 308 . 1 . 1 46 46 THR CB C 13 70.191 0.3 . 1 . . . . . 46 THR CB . 50118 1 309 . 1 . 1 46 46 THR CG2 C 13 21.694 0.3 . 1 . . . . . 46 THR CG2 . 50118 1 310 . 1 . 1 46 46 THR N N 15 113.822 0.3 . 1 . . . . . 46 THR N . 50118 1 311 . 1 . 1 47 47 VAL H H 1 8.001 0.020 . 1 . . . . . 47 VAL H . 50118 1 312 . 1 . 1 47 47 VAL HA H 1 4.208 0.020 . 1 . . . . . 47 VAL HA . 50118 1 313 . 1 . 1 47 47 VAL HB H 1 2.128 0.020 . 1 . . . . . 47 VAL HB . 50118 1 314 . 1 . 1 47 47 VAL HG11 H 1 0.980 0.020 . 1 . . . . . 47 VAL HG1 . 50118 1 315 . 1 . 1 47 47 VAL HG12 H 1 0.980 0.020 . 1 . . . . . 47 VAL HG1 . 50118 1 316 . 1 . 1 47 47 VAL HG13 H 1 0.980 0.020 . 1 . . . . . 47 VAL HG1 . 50118 1 317 . 1 . 1 47 47 VAL C C 13 175.540 0.3 . 1 . . . . . 47 VAL C . 50118 1 318 . 1 . 1 47 47 VAL CA C 13 62.319 0.3 . 1 . . . . . 47 VAL CA . 50118 1 319 . 1 . 1 47 47 VAL CB C 13 32.910 0.3 . 1 . . . . . 47 VAL CB . 50118 1 320 . 1 . 1 47 47 VAL CG1 C 13 21.039 0.3 . 1 . . . . . 47 VAL CG1 . 50118 1 321 . 1 . 1 47 47 VAL N N 15 121.059 0.3 . 1 . . . . . 47 VAL N . 50118 1 322 . 1 . 1 48 48 GLU H H 1 8.302 0.020 . 1 . . . . . 48 GLU H . 50118 1 323 . 1 . 1 48 48 GLU HA H 1 4.272 0.020 . 1 . . . . . 48 GLU HA . 50118 1 324 . 1 . 1 48 48 GLU C C 13 176.315 0.3 . 1 . . . . . 48 GLU C . 50118 1 325 . 1 . 1 48 48 GLU CA C 13 56.436 0.3 . 1 . . . . . 48 GLU CA . 50118 1 326 . 1 . 1 48 48 GLU CB C 13 29.988 0.3 . 1 . . . . . 48 GLU CB . 50118 1 327 . 1 . 1 48 48 GLU CG C 13 36.142 0.3 . 1 . . . . . 48 GLU CG . 50118 1 328 . 1 . 1 48 48 GLU N N 15 124.366 0.3 . 1 . . . . . 48 GLU N . 50118 1 329 . 1 . 1 49 49 VAL H H 1 7.969 0.020 . 1 . . . . . 49 VAL H . 50118 1 330 . 1 . 1 49 49 VAL HA H 1 4.103 0.020 . 1 . . . . . 49 VAL HA . 50118 1 331 . 1 . 1 49 49 VAL HB H 1 2.121 0.020 . 1 . . . . . 49 VAL HB . 50118 1 332 . 1 . 1 49 49 VAL HG11 H 1 0.925 0.020 . 1 . . . . . 49 VAL HG1 . 50118 1 333 . 1 . 1 49 49 VAL HG12 H 1 0.925 0.020 . 1 . . . . . 49 VAL HG1 . 50118 1 334 . 1 . 1 49 49 VAL HG13 H 1 0.925 0.020 . 1 . . . . . 49 VAL HG1 . 50118 1 335 . 1 . 1 49 49 VAL C C 13 175.967 0.3 . 1 . . . . . 49 VAL C . 50118 1 336 . 1 . 1 49 49 VAL CA C 13 62.949 0.3 . 1 . . . . . 49 VAL CA . 50118 1 337 . 1 . 1 49 49 VAL CB C 13 32.910 0.3 . 1 . . . . . 49 VAL CB . 50118 1 338 . 1 . 1 49 49 VAL CG1 C 13 21.226 0.3 . 1 . . . . . 49 VAL CG1 . 50118 1 339 . 1 . 1 49 49 VAL N N 15 120.692 0.3 . 1 . . . . . 49 VAL N . 50118 1 340 . 1 . 1 50 50 GLU H H 1 8.519 0.020 . 1 . . . . . 50 GLU H . 50118 1 341 . 1 . 1 50 50 GLU CA C 13 57.298 0.3 . 1 . . . . . 50 GLU CA . 50118 1 342 . 1 . 1 50 50 GLU CB C 13 29.846 0.3 . 1 . . . . . 50 GLU CB . 50118 1 343 . 1 . 1 50 50 GLU N N 15 122.839 0.3 . 1 . . . . . 50 GLU N . 50118 1 344 . 1 . 1 51 51 LYS H H 1 8.150 0.020 . 1 . . . . . 51 LYS H . 50118 1 345 . 1 . 1 51 51 LYS HA H 1 4.282 0.020 . 1 . . . . . 51 LYS HA . 50118 1 346 . 1 . 1 51 51 LYS CA C 13 56.704 0.3 . 1 . . . . . 51 LYS CA . 50118 1 347 . 1 . 1 51 51 LYS CB C 13 30.475 0.3 . 1 . . . . . 51 LYS CB . 50118 1 348 . 1 . 1 51 51 LYS N N 15 120.940 0.3 . 1 . . . . . 51 LYS N . 50118 1 349 . 1 . 1 55 55 GLU H H 1 8.321 0.020 . 1 . . . . . 55 GLU H . 50118 1 350 . 1 . 1 55 55 GLU CA C 13 59.182 0.3 . 1 . . . . . 55 GLU CA . 50118 1 351 . 1 . 1 55 55 GLU CB C 13 28.154 0.3 . 1 . . . . . 55 GLU CB . 50118 1 352 . 1 . 1 55 55 GLU N N 15 116.960 0.3 . 1 . . . . . 55 GLU N . 50118 1 353 . 1 . 1 58 58 LEU H H 1 8.431 0.020 . 1 . . . . . 58 LEU H . 50118 1 354 . 1 . 1 58 58 LEU HA H 1 4.088 0.020 . 1 . . . . . 58 LEU HA . 50118 1 355 . 1 . 1 58 58 LEU HB2 H 1 1.691 0.020 . 1 . . . . . 58 LEU HB2 . 50118 1 356 . 1 . 1 58 58 LEU HB3 H 1 1.691 0.020 . 1 . . . . . 58 LEU HB3 . 50118 1 357 . 1 . 1 58 58 LEU C C 13 178.322 0.3 . 1 . . . . . 58 LEU C . 50118 1 358 . 1 . 1 58 58 LEU CA C 13 57.884 0.3 . 1 . . . . . 58 LEU CA . 50118 1 359 . 1 . 1 58 58 LEU CB C 13 41.644 0.3 . 1 . . . . . 58 LEU CB . 50118 1 360 . 1 . 1 58 58 LEU CG C 13 26.964 0.3 . 1 . . . . . 58 LEU CG . 50118 1 361 . 1 . 1 58 58 LEU CD1 C 13 24.865 0.3 . 1 . . . . . 58 LEU CD1 . 50118 1 362 . 1 . 1 58 58 LEU CD2 C 13 24.189 0.3 . 1 . . . . . 58 LEU CD2 . 50118 1 363 . 1 . 1 58 58 LEU N N 15 120.289 0.3 . 1 . . . . . 58 LEU N . 50118 1 364 . 1 . 1 59 59 ARG H H 1 8.202 0.020 . 1 . . . . . 59 ARG H . 50118 1 365 . 1 . 1 59 59 ARG CA C 13 60.178 0.3 . 1 . . . . . 59 ARG CA . 50118 1 366 . 1 . 1 59 59 ARG CB C 13 32.413 0.3 . 1 . . . . . 59 ARG CB . 50118 1 367 . 1 . 1 59 59 ARG N N 15 119.085 0.3 . 1 . . . . . 59 ARG N . 50118 1 368 . 1 . 1 62 62 ILE H H 1 8.253 0.020 . 1 . . . . . 62 ILE H . 50118 1 369 . 1 . 1 62 62 ILE HA H 1 3.790 0.020 . 1 . . . . . 62 ILE HA . 50118 1 370 . 1 . 1 62 62 ILE HB H 1 2.031 0.020 . 1 . . . . . 62 ILE HB . 50118 1 371 . 1 . 1 62 62 ILE HG12 H 1 1.192 0.020 . 1 . . . . . 62 ILE HG12 . 50118 1 372 . 1 . 1 62 62 ILE HG13 H 1 1.192 0.020 . 1 . . . . . 62 ILE HG13 . 50118 1 373 . 1 . 1 62 62 ILE HG21 H 1 0.984 0.020 . 1 . . . . . 62 ILE HG2 . 50118 1 374 . 1 . 1 62 62 ILE HG22 H 1 0.984 0.020 . 1 . . . . . 62 ILE HG2 . 50118 1 375 . 1 . 1 62 62 ILE HG23 H 1 0.984 0.020 . 1 . . . . . 62 ILE HG2 . 50118 1 376 . 1 . 1 62 62 ILE HD11 H 1 0.880 0.020 . 1 . . . . . 62 ILE HD1 . 50118 1 377 . 1 . 1 62 62 ILE HD12 H 1 0.880 0.020 . 1 . . . . . 62 ILE HD1 . 50118 1 378 . 1 . 1 62 62 ILE HD13 H 1 0.880 0.020 . 1 . . . . . 62 ILE HD1 . 50118 1 379 . 1 . 1 62 62 ILE CA C 13 64.705 0.3 . 1 . . . . . 62 ILE CA . 50118 1 380 . 1 . 1 62 62 ILE CB C 13 37.677 0.3 . 1 . . . . . 62 ILE CB . 50118 1 381 . 1 . 1 62 62 ILE CG1 C 13 29.357 0.3 . 1 . . . . . 62 ILE CG1 . 50118 1 382 . 1 . 1 62 62 ILE CG2 C 13 17.753 0.3 . 1 . . . . . 62 ILE CG2 . 50118 1 383 . 1 . 1 62 62 ILE CD1 C 13 13.493 0.3 . 1 . . . . . 62 ILE CD1 . 50118 1 384 . 1 . 1 62 62 ILE N N 15 119.759 0.3 . 1 . . . . . 62 ILE N . 50118 1 385 . 1 . 1 64 64 LEU H H 1 7.873 0.020 . 1 . . . . . 64 LEU H . 50118 1 386 . 1 . 1 64 64 LEU HA H 1 4.353 0.020 . 1 . . . . . 64 LEU HA . 50118 1 387 . 1 . 1 64 64 LEU C C 13 178.926 0.3 . 1 . . . . . 64 LEU C . 50118 1 388 . 1 . 1 64 64 LEU CA C 13 57.888 0.3 . 1 . . . . . 64 LEU CA . 50118 1 389 . 1 . 1 64 64 LEU CB C 13 41.721 0.3 . 1 . . . . . 64 LEU CB . 50118 1 390 . 1 . 1 64 64 LEU N N 15 121.563 0.3 . 1 . . . . . 64 LEU N . 50118 1 391 . 1 . 1 65 65 ALA H H 1 8.256 0.020 . 1 . . . . . 65 ALA H . 50118 1 392 . 1 . 1 65 65 ALA HA H 1 4.055 0.020 . 1 . . . . . 65 ALA HA . 50118 1 393 . 1 . 1 65 65 ALA HB1 H 1 1.532 0.020 . 1 . . . . . 65 ALA HB . 50118 1 394 . 1 . 1 65 65 ALA HB2 H 1 1.532 0.020 . 1 . . . . . 65 ALA HB . 50118 1 395 . 1 . 1 65 65 ALA HB3 H 1 1.532 0.020 . 1 . . . . . 65 ALA HB . 50118 1 396 . 1 . 1 65 65 ALA C C 13 179.135 0.3 . 1 . . . . . 65 ALA C . 50118 1 397 . 1 . 1 65 65 ALA CA C 13 55.314 0.3 . 1 . . . . . 65 ALA CA . 50118 1 398 . 1 . 1 65 65 ALA CB C 13 18.186 0.3 . 1 . . . . . 65 ALA CB . 50118 1 399 . 1 . 1 65 65 ALA N N 15 122.168 0.3 . 1 . . . . . 65 ALA N . 50118 1 400 . 1 . 1 66 66 LYS H H 1 8.378 0.020 . 1 . . . . . 66 LYS H . 50118 1 401 . 1 . 1 66 66 LYS HA H 1 3.936 0.020 . 1 . . . . . 66 LYS HA . 50118 1 402 . 1 . 1 66 66 LYS HB2 H 1 2.035 0.020 . 1 . . . . . 66 LYS HB2 . 50118 1 403 . 1 . 1 66 66 LYS HB3 H 1 2.035 0.020 . 1 . . . . . 66 LYS HB3 . 50118 1 404 . 1 . 1 66 66 LYS C C 13 178.778 0.3 . 1 . . . . . 66 LYS C . 50118 1 405 . 1 . 1 66 66 LYS CA C 13 60.205 0.3 . 1 . . . . . 66 LYS CA . 50118 1 406 . 1 . 1 66 66 LYS CB C 13 32.568 0.3 . 1 . . . . . 66 LYS CB . 50118 1 407 . 1 . 1 66 66 LYS N N 15 116.494 0.3 . 1 . . . . . 66 LYS N . 50118 1 408 . 1 . 1 67 67 GLN H H 1 7.860 0.020 . 1 . . . . . 67 GLN H . 50118 1 409 . 1 . 1 67 67 GLN HA H 1 4.200 0.020 . 1 . . . . . 67 GLN HA . 50118 1 410 . 1 . 1 67 67 GLN HB2 H 1 2.289 0.020 . 1 . . . . . 67 GLN HB2 . 50118 1 411 . 1 . 1 67 67 GLN HB3 H 1 2.289 0.020 . 1 . . . . . 67 GLN HB3 . 50118 1 412 . 1 . 1 67 67 GLN HG2 H 1 2.491 0.020 . 2 . . . . . 67 GLN HG2 . 50118 1 413 . 1 . 1 67 67 GLN HG3 H 1 2.576 0.020 . 2 . . . . . 67 GLN HG3 . 50118 1 414 . 1 . 1 67 67 GLN C C 13 179.073 0.3 . 1 . . . . . 67 GLN C . 50118 1 415 . 1 . 1 67 67 GLN CA C 13 58.815 0.3 . 1 . . . . . 67 GLN CA . 50118 1 416 . 1 . 1 67 67 GLN CB C 13 28.796 0.3 . 1 . . . . . 67 GLN CB . 50118 1 417 . 1 . 1 67 67 GLN CG C 13 34.319 0.3 . 1 . . . . . 67 GLN CG . 50118 1 418 . 1 . 1 67 67 GLN N N 15 117.660 0.3 . 1 . . . . . 67 GLN N . 50118 1 419 . 1 . 1 68 68 GLU H H 1 8.243 0.020 . 1 . . . . . 68 GLU H . 50118 1 420 . 1 . 1 68 68 GLU HA H 1 4.227 0.020 . 1 . . . . . 68 GLU HA . 50118 1 421 . 1 . 1 68 68 GLU HB2 H 1 2.070 0.020 . 1 . . . . . 68 GLU HB2 . 50118 1 422 . 1 . 1 68 68 GLU HB3 H 1 2.070 0.020 . 1 . . . . . 68 GLU HB3 . 50118 1 423 . 1 . 1 68 68 GLU HG2 H 1 2.559 0.020 . 1 . . . . . 68 GLU HG2 . 50118 1 424 . 1 . 1 68 68 GLU HG3 H 1 2.559 0.020 . 1 . . . . . 68 GLU HG3 . 50118 1 425 . 1 . 1 68 68 GLU C C 13 178.000 0.3 . 1 . . . . . 68 GLU C . 50118 1 426 . 1 . 1 68 68 GLU CA C 13 57.646 0.3 . 1 . . . . . 68 GLU CA . 50118 1 427 . 1 . 1 68 68 GLU CB C 13 28.889 0.3 . 1 . . . . . 68 GLU CB . 50118 1 428 . 1 . 1 68 68 GLU CG C 13 36.648 0.3 . 1 . . . . . 68 GLU CG . 50118 1 429 . 1 . 1 68 68 GLU N N 15 119.606 0.3 . 1 . . . . . 68 GLU N . 50118 1 430 . 1 . 1 69 69 ALA H H 1 8.433 0.020 . 1 . . . . . 69 ALA H . 50118 1 431 . 1 . 1 69 69 ALA HA H 1 4.028 0.020 . 1 . . . . . 69 ALA HA . 50118 1 432 . 1 . 1 69 69 ALA HB1 H 1 1.556 0.020 . 1 . . . . . 69 ALA HB . 50118 1 433 . 1 . 1 69 69 ALA HB2 H 1 1.556 0.020 . 1 . . . . . 69 ALA HB . 50118 1 434 . 1 . 1 69 69 ALA HB3 H 1 1.556 0.020 . 1 . . . . . 69 ALA HB . 50118 1 435 . 1 . 1 69 69 ALA C C 13 178.949 0.3 . 1 . . . . . 69 ALA C . 50118 1 436 . 1 . 1 69 69 ALA CA C 13 55.526 0.3 . 1 . . . . . 69 ALA CA . 50118 1 437 . 1 . 1 69 69 ALA CB C 13 18.289 0.3 . 1 . . . . . 69 ALA CB . 50118 1 438 . 1 . 1 69 69 ALA N N 15 121.959 0.3 . 1 . . . . . 69 ALA N . 50118 1 439 . 1 . 1 70 70 GLN H H 1 8.017 0.020 . 1 . . . . . 70 GLN H . 50118 1 440 . 1 . 1 70 70 GLN HA H 1 4.028 0.020 . 1 . . . . . 70 GLN HA . 50118 1 441 . 1 . 1 70 70 GLN HB2 H 1 2.221 0.020 . 1 . . . . . 70 GLN HB2 . 50118 1 442 . 1 . 1 70 70 GLN HB3 H 1 2.221 0.020 . 1 . . . . . 70 GLN HB3 . 50118 1 443 . 1 . 1 70 70 GLN HG2 H 1 2.587 0.020 . 1 . . . . . 70 GLN HG2 . 50118 1 444 . 1 . 1 70 70 GLN HG3 H 1 2.587 0.020 . 1 . . . . . 70 GLN HG3 . 50118 1 445 . 1 . 1 70 70 GLN C C 13 178.340 0.3 . 1 . . . . . 70 GLN C . 50118 1 446 . 1 . 1 70 70 GLN CA C 13 58.926 0.3 . 1 . . . . . 70 GLN CA . 50118 1 447 . 1 . 1 70 70 GLN CB C 13 28.154 0.3 . 1 . . . . . 70 GLN CB . 50118 1 448 . 1 . 1 70 70 GLN CG C 13 34.125 0.3 . 1 . . . . . 70 GLN CG . 50118 1 449 . 1 . 1 70 70 GLN N N 15 115.622 0.3 . 1 . . . . . 70 GLN N . 50118 1 450 . 1 . 1 71 71 ARG H H 1 7.807 0.020 . 1 . . . . . 71 ARG H . 50118 1 451 . 1 . 1 71 71 ARG HB2 H 1 2.017 0.020 . 1 . . . . . 71 ARG HB2 . 50118 1 452 . 1 . 1 71 71 ARG HB3 H 1 2.017 0.020 . 1 . . . . . 71 ARG HB3 . 50118 1 453 . 1 . 1 71 71 ARG C C 13 179.100 0.3 . 1 . . . . . 71 ARG C . 50118 1 454 . 1 . 1 71 71 ARG CA C 13 59.259 0.3 . 1 . . . . . 71 ARG CA . 50118 1 455 . 1 . 1 71 71 ARG CB C 13 30.265 0.3 . 1 . . . . . 71 ARG CB . 50118 1 456 . 1 . 1 71 71 ARG N N 15 120.000 0.3 . 1 . . . . . 71 ARG N . 50118 1 457 . 1 . 1 72 72 LEU H H 1 8.174 0.020 . 1 . . . . . 72 LEU H . 50118 1 458 . 1 . 1 72 72 LEU HA H 1 4.193 0.020 . 1 . . . . . 72 LEU HA . 50118 1 459 . 1 . 1 72 72 LEU HB2 H 1 1.786 0.020 . 1 . . . . . 72 LEU HB2 . 50118 1 460 . 1 . 1 72 72 LEU HB3 H 1 1.786 0.020 . 1 . . . . . 72 LEU HB3 . 50118 1 461 . 1 . 1 72 72 LEU HG H 1 1.765 0.020 . 1 . . . . . 72 LEU HG . 50118 1 462 . 1 . 1 72 72 LEU HD11 H 1 0.936 0.020 . 2 . . . . . 72 LEU HD1 . 50118 1 463 . 1 . 1 72 72 LEU HD12 H 1 0.936 0.020 . 2 . . . . . 72 LEU HD1 . 50118 1 464 . 1 . 1 72 72 LEU HD13 H 1 0.936 0.020 . 2 . . . . . 72 LEU HD1 . 50118 1 465 . 1 . 1 72 72 LEU HD21 H 1 0.931 0.020 . 2 . . . . . 72 LEU HD2 . 50118 1 466 . 1 . 1 72 72 LEU HD22 H 1 0.931 0.020 . 2 . . . . . 72 LEU HD2 . 50118 1 467 . 1 . 1 72 72 LEU HD23 H 1 0.931 0.020 . 2 . . . . . 72 LEU HD2 . 50118 1 468 . 1 . 1 72 72 LEU C C 13 178.765 0.3 . 1 . . . . . 72 LEU C . 50118 1 469 . 1 . 1 72 72 LEU CA C 13 57.376 0.3 . 1 . . . . . 72 LEU CA . 50118 1 470 . 1 . 1 72 72 LEU CB C 13 41.737 0.3 . 1 . . . . . 72 LEU CB . 50118 1 471 . 1 . 1 72 72 LEU CG C 13 27.193 0.3 . 1 . . . . . 72 LEU CG . 50118 1 472 . 1 . 1 72 72 LEU CD1 C 13 23.870 0.3 . 1 . . . . . 72 LEU CD1 . 50118 1 473 . 1 . 1 72 72 LEU CD2 C 13 25.008 0.3 . 1 . . . . . 72 LEU CD2 . 50118 1 474 . 1 . 1 72 72 LEU N N 15 119.586 0.3 . 1 . . . . . 72 LEU N . 50118 1 475 . 1 . 1 73 73 LYS H H 1 8.091 0.020 . 1 . . . . . 73 LYS H . 50118 1 476 . 1 . 1 73 73 LYS HA H 1 4.484 0.020 . 1 . . . . . 73 LYS HA . 50118 1 477 . 1 . 1 73 73 LYS HB2 H 1 1.729 0.020 . 1 . . . . . 73 LYS HB2 . 50118 1 478 . 1 . 1 73 73 LYS HB3 H 1 1.729 0.020 . 1 . . . . . 73 LYS HB3 . 50118 1 479 . 1 . 1 73 73 LYS C C 13 177.251 0.3 . 1 . . . . . 73 LYS C . 50118 1 480 . 1 . 1 73 73 LYS CA C 13 59.615 0.3 . 1 . . . . . 73 LYS CA . 50118 1 481 . 1 . 1 73 73 LYS CB C 13 32.312 0.3 . 1 . . . . . 73 LYS CB . 50118 1 482 . 1 . 1 73 73 LYS N N 15 118.827 0.3 . 1 . . . . . 73 LYS N . 50118 1 483 . 1 . 1 74 74 GLU H H 1 8.146 0.020 . 1 . . . . . 74 GLU H . 50118 1 484 . 1 . 1 74 74 GLU CA C 13 58.605 0.3 . 1 . . . . . 74 GLU CA . 50118 1 485 . 1 . 1 74 74 GLU CB C 13 29.188 0.3 . 1 . . . . . 74 GLU CB . 50118 1 486 . 1 . 1 74 74 GLU N N 15 118.365 0.3 . 1 . . . . . 74 GLU N . 50118 1 487 . 1 . 1 77 77 GLU H H 1 8.415 0.020 . 1 . . . . . 77 GLU H . 50118 1 488 . 1 . 1 77 77 GLU HA H 1 4.120 0.020 . 1 . . . . . 77 GLU HA . 50118 1 489 . 1 . 1 77 77 GLU HB2 H 1 2.143 0.020 . 1 . . . . . 77 GLU HB2 . 50118 1 490 . 1 . 1 77 77 GLU HB3 H 1 2.143 0.020 . 1 . . . . . 77 GLU HB3 . 50118 1 491 . 1 . 1 77 77 GLU C C 13 178.037 0.3 . 1 . . . . . 77 GLU C . 50118 1 492 . 1 . 1 77 77 GLU CA C 13 58.218 0.3 . 1 . . . . . 77 GLU CA . 50118 1 493 . 1 . 1 77 77 GLU CB C 13 29.807 0.3 . 1 . . . . . 77 GLU CB . 50118 1 494 . 1 . 1 77 77 GLU N N 15 119.175 0.3 . 1 . . . . . 77 GLU N . 50118 1 495 . 1 . 1 78 78 GLY H H 1 7.889 0.020 . 1 . . . . . 78 GLY H . 50118 1 496 . 1 . 1 78 78 GLY HA2 H 1 3.982 0.020 . 1 . . . . . 78 GLY HA2 . 50118 1 497 . 1 . 1 78 78 GLY HA3 H 1 3.982 0.020 . 1 . . . . . 78 GLY HA3 . 50118 1 498 . 1 . 1 78 78 GLY C C 13 174.820 0.3 . 1 . . . . . 78 GLY C . 50118 1 499 . 1 . 1 78 78 GLY CA C 13 45.866 0.3 . 1 . . . . . 78 GLY CA . 50118 1 500 . 1 . 1 78 78 GLY N N 15 107.080 0.3 . 1 . . . . . 78 GLY N . 50118 1 501 . 1 . 1 79 79 THR H H 1 7.781 0.020 . 1 . . . . . 79 THR H . 50118 1 502 . 1 . 1 79 79 THR HA H 1 4.419 0.020 . 1 . . . . . 79 THR HA . 50118 1 503 . 1 . 1 79 79 THR HB H 1 4.277 0.020 . 1 . . . . . 79 THR HB . 50118 1 504 . 1 . 1 79 79 THR HG21 H 1 1.245 0.020 . 1 . . . . . 79 THR HG2 . 50118 1 505 . 1 . 1 79 79 THR HG22 H 1 1.245 0.020 . 1 . . . . . 79 THR HG2 . 50118 1 506 . 1 . 1 79 79 THR HG23 H 1 1.245 0.020 . 1 . . . . . 79 THR HG2 . 50118 1 507 . 1 . 1 79 79 THR C C 13 174.986 0.3 . 1 . . . . . 79 THR C . 50118 1 508 . 1 . 1 79 79 THR CA C 13 62.214 0.3 . 1 . . . . . 79 THR CA . 50118 1 509 . 1 . 1 79 79 THR CB C 13 69.959 0.3 . 1 . . . . . 79 THR CB . 50118 1 510 . 1 . 1 79 79 THR CG2 C 13 21.749 0.3 . 1 . . . . . 79 THR CG2 . 50118 1 511 . 1 . 1 79 79 THR N N 15 112.494 0.3 . 1 . . . . . 79 THR N . 50118 1 512 . 1 . 1 80 80 GLU H H 1 8.294 0.020 . 1 . . . . . 80 GLU H . 50118 1 513 . 1 . 1 80 80 GLU HA H 1 4.100 0.020 . 1 . . . . . 80 GLU HA . 50118 1 514 . 1 . 1 80 80 GLU HB2 H 1 1.985 0.020 . 1 . . . . . 80 GLU HB2 . 50118 1 515 . 1 . 1 80 80 GLU HB3 H 1 1.985 0.020 . 1 . . . . . 80 GLU HB3 . 50118 1 516 . 1 . 1 80 80 GLU C C 13 176.505 0.3 . 1 . . . . . 80 GLU C . 50118 1 517 . 1 . 1 80 80 GLU CA C 13 57.490 0.3 . 1 . . . . . 80 GLU CA . 50118 1 518 . 1 . 1 80 80 GLU CB C 13 29.591 0.3 . 1 . . . . . 80 GLU CB . 50118 1 519 . 1 . 1 80 80 GLU N N 15 122.100 0.3 . 1 . . . . . 80 GLU N . 50118 1 520 . 1 . 1 81 81 ASN H H 1 8.231 0.020 . 1 . . . . . 81 ASN H . 50118 1 521 . 1 . 1 81 81 ASN HA H 1 4.652 0.020 . 1 . . . . . 81 ASN HA . 50118 1 522 . 1 . 1 81 81 ASN HB2 H 1 2.788 0.020 . 1 . . . . . 81 ASN HB2 . 50118 1 523 . 1 . 1 81 81 ASN HB3 H 1 2.788 0.020 . 1 . . . . . 81 ASN HB3 . 50118 1 524 . 1 . 1 81 81 ASN C C 13 175.390 0.3 . 1 . . . . . 81 ASN C . 50118 1 525 . 1 . 1 81 81 ASN CA C 13 53.936 0.3 . 1 . . . . . 81 ASN CA . 50118 1 526 . 1 . 1 81 81 ASN CB C 13 38.804 0.3 . 1 . . . . . 81 ASN CB . 50118 1 527 . 1 . 1 81 81 ASN N N 15 118.097 0.3 . 1 . . . . . 81 ASN N . 50118 1 528 . 1 . 1 82 82 GLU H H 1 8.337 0.020 . 1 . . . . . 82 GLU H . 50118 1 529 . 1 . 1 82 82 GLU HA H 1 4.302 0.020 . 1 . . . . . 82 GLU HA . 50118 1 530 . 1 . 1 82 82 GLU HB2 H 1 2.059 0.020 . 1 . . . . . 82 GLU HB2 . 50118 1 531 . 1 . 1 82 82 GLU HB3 H 1 2.059 0.020 . 1 . . . . . 82 GLU HB3 . 50118 1 532 . 1 . 1 82 82 GLU CA C 13 57.303 0.3 . 1 . . . . . 82 GLU CA . 50118 1 533 . 1 . 1 82 82 GLU CB C 13 30.032 0.3 . 1 . . . . . 82 GLU CB . 50118 1 534 . 1 . 1 82 82 GLU CG C 13 36.389 0.3 . 1 . . . . . 82 GLU CG . 50118 1 535 . 1 . 1 82 82 GLU N N 15 120.696 0.3 . 1 . . . . . 82 GLU N . 50118 1 536 . 1 . 1 83 83 ARG H H 1 8.182 0.020 . 1 . . . . . 83 ARG H . 50118 1 537 . 1 . 1 83 83 ARG HA H 1 4.391 0.020 . 1 . . . . . 83 ARG HA . 50118 1 538 . 1 . 1 83 83 ARG HB2 H 1 1.868 0.020 . 1 . . . . . 83 ARG HB2 . 50118 1 539 . 1 . 1 83 83 ARG HB3 H 1 1.868 0.020 . 1 . . . . . 83 ARG HB3 . 50118 1 540 . 1 . 1 83 83 ARG C C 13 176.687 0.3 . 1 . . . . . 83 ARG C . 50118 1 541 . 1 . 1 83 83 ARG CA C 13 56.634 0.3 . 1 . . . . . 83 ARG CA . 50118 1 542 . 1 . 1 83 83 ARG CB C 13 30.531 0.3 . 1 . . . . . 83 ARG CB . 50118 1 543 . 1 . 1 83 83 ARG N N 15 120.825 0.3 . 1 . . . . . 83 ARG N . 50118 1 544 . 1 . 1 84 84 SER H H 1 8.226 0.020 . 1 . . . . . 84 SER H . 50118 1 545 . 1 . 1 84 84 SER HA H 1 4.472 0.020 . 1 . . . . . 84 SER HA . 50118 1 546 . 1 . 1 84 84 SER HB2 H 1 3.946 0.020 . 1 . . . . . 84 SER HB2 . 50118 1 547 . 1 . 1 84 84 SER HB3 H 1 3.946 0.020 . 1 . . . . . 84 SER HB3 . 50118 1 548 . 1 . 1 84 84 SER C C 13 174.923 0.3 . 1 . . . . . 84 SER C . 50118 1 549 . 1 . 1 84 84 SER CA C 13 59.029 0.3 . 1 . . . . . 84 SER CA . 50118 1 550 . 1 . 1 84 84 SER CB C 13 63.891 0.3 . 1 . . . . . 84 SER CB . 50118 1 551 . 1 . 1 84 84 SER N N 15 116.291 0.3 . 1 . . . . . 84 SER N . 50118 1 552 . 1 . 1 85 85 ARG H H 1 8.165 0.020 . 1 . . . . . 85 ARG H . 50118 1 553 . 1 . 1 85 85 ARG HA H 1 4.358 0.020 . 1 . . . . . 85 ARG HA . 50118 1 554 . 1 . 1 85 85 ARG HB2 H 1 1.865 0.020 . 1 . . . . . 85 ARG HB2 . 50118 1 555 . 1 . 1 85 85 ARG HB3 H 1 1.865 0.020 . 1 . . . . . 85 ARG HB3 . 50118 1 556 . 1 . 1 85 85 ARG CA C 13 57.155 0.3 . 1 . . . . . 85 ARG CA . 50118 1 557 . 1 . 1 85 85 ARG CB C 13 30.551 0.3 . 1 . . . . . 85 ARG CB . 50118 1 558 . 1 . 1 85 85 ARG N N 15 121.927 0.3 . 1 . . . . . 85 ARG N . 50118 1 559 . 1 . 1 86 86 GLN H H 1 8.177 0.020 . 1 . . . . . 86 GLN H . 50118 1 560 . 1 . 1 86 86 GLN HA H 1 4.260 0.020 . 1 . . . . . 86 GLN HA . 50118 1 561 . 1 . 1 86 86 GLN HB2 H 1 2.013 0.020 . 1 . . . . . 86 GLN HB2 . 50118 1 562 . 1 . 1 86 86 GLN HB3 H 1 2.013 0.020 . 1 . . . . . 86 GLN HB3 . 50118 1 563 . 1 . 1 86 86 GLN HG2 H 1 2.357 0.020 . 1 . . . . . 86 GLN HG2 . 50118 1 564 . 1 . 1 86 86 GLN HG3 H 1 2.357 0.020 . 1 . . . . . 86 GLN HG3 . 50118 1 565 . 1 . 1 86 86 GLN C C 13 176.031 0.3 . 1 . . . . . 86 GLN C . 50118 1 566 . 1 . 1 86 86 GLN CA C 13 56.700 0.3 . 1 . . . . . 86 GLN CA . 50118 1 567 . 1 . 1 86 86 GLN CB C 13 29.198 0.3 . 1 . . . . . 86 GLN CB . 50118 1 568 . 1 . 1 86 86 GLN CG C 13 33.998 0.3 . 1 . . . . . 86 GLN CG . 50118 1 569 . 1 . 1 86 86 GLN N N 15 119.794 0.3 . 1 . . . . . 86 GLN N . 50118 1 570 . 1 . 1 87 87 LYS H H 1 8.019 0.020 . 1 . . . . . 87 LYS H . 50118 1 571 . 1 . 1 87 87 LYS HA H 1 4.267 0.020 . 1 . . . . . 87 LYS HA . 50118 1 572 . 1 . 1 87 87 LYS HB2 H 1 1.748 0.020 . 1 . . . . . 87 LYS HB2 . 50118 1 573 . 1 . 1 87 87 LYS HB3 H 1 1.748 0.020 . 1 . . . . . 87 LYS HB3 . 50118 1 574 . 1 . 1 87 87 LYS C C 13 176.855 0.3 . 1 . . . . . 87 LYS C . 50118 1 575 . 1 . 1 87 87 LYS CA C 13 57.124 0.3 . 1 . . . . . 87 LYS CA . 50118 1 576 . 1 . 1 87 87 LYS CB C 13 32.883 0.3 . 1 . . . . . 87 LYS CB . 50118 1 577 . 1 . 1 87 87 LYS N N 15 120.453 0.3 . 1 . . . . . 87 LYS N . 50118 1 578 . 1 . 1 88 88 TYR H H 1 7.932 0.020 . 1 . . . . . 88 TYR H . 50118 1 579 . 1 . 1 88 88 TYR HA H 1 4.560 0.020 . 1 . . . . . 88 TYR HA . 50118 1 580 . 1 . 1 88 88 TYR HB2 H 1 2.894 0.020 . 1 . . . . . 88 TYR HB2 . 50118 1 581 . 1 . 1 88 88 TYR HB3 H 1 2.894 0.020 . 1 . . . . . 88 TYR HB3 . 50118 1 582 . 1 . 1 88 88 TYR C C 13 175.944 0.3 . 1 . . . . . 88 TYR C . 50118 1 583 . 1 . 1 88 88 TYR CA C 13 58.489 0.3 . 1 . . . . . 88 TYR CA . 50118 1 584 . 1 . 1 88 88 TYR CB C 13 39.012 0.3 . 1 . . . . . 88 TYR CB . 50118 1 585 . 1 . 1 88 88 TYR N N 15 119.639 0.3 . 1 . . . . . 88 TYR N . 50118 1 586 . 1 . 1 89 89 ALA H H 1 8.400 0.020 . 1 . . . . . 89 ALA H . 50118 1 587 . 1 . 1 89 89 ALA HA H 1 4.428 0.020 . 1 . . . . . 89 ALA HA . 50118 1 588 . 1 . 1 89 89 ALA HB1 H 1 1.533 0.020 . 1 . . . . . 89 ALA HB . 50118 1 589 . 1 . 1 89 89 ALA HB2 H 1 1.533 0.020 . 1 . . . . . 89 ALA HB . 50118 1 590 . 1 . 1 89 89 ALA HB3 H 1 1.533 0.020 . 1 . . . . . 89 ALA HB . 50118 1 591 . 1 . 1 89 89 ALA C C 13 178.198 0.3 . 1 . . . . . 89 ALA C . 50118 1 592 . 1 . 1 89 89 ALA CA C 13 52.628 0.3 . 1 . . . . . 89 ALA CA . 50118 1 593 . 1 . 1 89 89 ALA CB C 13 19.315 0.3 . 1 . . . . . 89 ALA CB . 50118 1 594 . 1 . 1 89 89 ALA N N 15 123.360 0.3 . 1 . . . . . 89 ALA N . 50118 1 595 . 1 . 1 90 90 GLU H H 1 8.489 0.020 . 1 . . . . . 90 GLU H . 50118 1 596 . 1 . 1 90 90 GLU HA H 1 4.097 0.020 . 1 . . . . . 90 GLU HA . 50118 1 597 . 1 . 1 90 90 GLU HB2 H 1 1.773 0.020 . 1 . . . . . 90 GLU HB2 . 50118 1 598 . 1 . 1 90 90 GLU HB3 H 1 1.773 0.020 . 1 . . . . . 90 GLU HB3 . 50118 1 599 . 1 . 1 90 90 GLU HG2 H 1 2.380 0.020 . 1 . . . . . 90 GLU HG2 . 50118 1 600 . 1 . 1 90 90 GLU HG3 H 1 2.380 0.020 . 1 . . . . . 90 GLU HG3 . 50118 1 601 . 1 . 1 90 90 GLU C C 13 178.593 0.3 . 1 . . . . . 90 GLU C . 50118 1 602 . 1 . 1 90 90 GLU CA C 13 59.583 0.3 . 1 . . . . . 90 GLU CA . 50118 1 603 . 1 . 1 90 90 GLU CB C 13 29.561 0.3 . 1 . . . . . 90 GLU CB . 50118 1 604 . 1 . 1 90 90 GLU CG C 13 36.436 0.3 . 1 . . . . . 90 GLU CG . 50118 1 605 . 1 . 1 90 90 GLU N N 15 119.882 0.3 . 1 . . . . . 90 GLU N . 50118 1 606 . 1 . 1 91 91 GLU H H 1 8.181 0.020 . 1 . . . . . 91 GLU H . 50118 1 607 . 1 . 1 91 91 GLU CA C 13 58.727 0.3 . 1 . . . . . 91 GLU CA . 50118 1 608 . 1 . 1 91 91 GLU CB C 13 29.175 0.3 . 1 . . . . . 91 GLU CB . 50118 1 609 . 1 . 1 91 91 GLU N N 15 117.203 0.3 . 1 . . . . . 91 GLU N . 50118 1 610 . 1 . 1 93 93 LEU H H 1 7.975 0.020 . 1 . . . . . 93 LEU H . 50118 1 611 . 1 . 1 93 93 LEU HA H 1 4.127 0.020 . 1 . . . . . 93 LEU HA . 50118 1 612 . 1 . 1 93 93 LEU HB2 H 1 1.903 0.020 . 1 . . . . . 93 LEU HB2 . 50118 1 613 . 1 . 1 93 93 LEU HB3 H 1 1.903 0.020 . 1 . . . . . 93 LEU HB3 . 50118 1 614 . 1 . 1 93 93 LEU HG H 1 1.811 0.020 . 1 . . . . . 93 LEU HG . 50118 1 615 . 1 . 1 93 93 LEU HD11 H 1 0.973 0.020 . 2 . . . . . 93 LEU HD1 . 50118 1 616 . 1 . 1 93 93 LEU HD12 H 1 0.973 0.020 . 2 . . . . . 93 LEU HD1 . 50118 1 617 . 1 . 1 93 93 LEU HD13 H 1 0.973 0.020 . 2 . . . . . 93 LEU HD1 . 50118 1 618 . 1 . 1 93 93 LEU HD21 H 1 0.908 0.020 . 2 . . . . . 93 LEU HD2 . 50118 1 619 . 1 . 1 93 93 LEU HD22 H 1 0.908 0.020 . 2 . . . . . 93 LEU HD2 . 50118 1 620 . 1 . 1 93 93 LEU HD23 H 1 0.908 0.020 . 2 . . . . . 93 LEU HD2 . 50118 1 621 . 1 . 1 93 93 LEU C C 13 179.271 0.3 . 1 . . . . . 93 LEU C . 50118 1 622 . 1 . 1 93 93 LEU CA C 13 57.623 0.3 . 1 . . . . . 93 LEU CA . 50118 1 623 . 1 . 1 93 93 LEU CB C 13 41.592 0.3 . 1 . . . . . 93 LEU CB . 50118 1 624 . 1 . 1 93 93 LEU CG C 13 27.183 0.3 . 1 . . . . . 93 LEU CG . 50118 1 625 . 1 . 1 93 93 LEU CD1 C 13 25.195 0.3 . 1 . . . . . 93 LEU CD1 . 50118 1 626 . 1 . 1 93 93 LEU CD2 C 13 24.182 0.3 . 1 . . . . . 93 LEU CD2 . 50118 1 627 . 1 . 1 93 93 LEU N N 15 120.748 0.3 . 1 . . . . . 93 LEU N . 50118 1 628 . 1 . 1 94 94 GLU H H 1 8.393 0.020 . 1 . . . . . 94 GLU H . 50118 1 629 . 1 . 1 94 94 GLU CA C 13 59.391 0.3 . 1 . . . . . 94 GLU CA . 50118 1 630 . 1 . 1 94 94 GLU CB C 13 29.841 0.3 . 1 . . . . . 94 GLU CB . 50118 1 631 . 1 . 1 94 94 GLU N N 15 120.208 0.3 . 1 . . . . . 94 GLU N . 50118 1 632 . 1 . 1 96 96 VAL H H 1 7.899 0.020 . 1 . . . . . 96 VAL H . 50118 1 633 . 1 . 1 96 96 VAL HA H 1 3.712 0.020 . 1 . . . . . 96 VAL HA . 50118 1 634 . 1 . 1 96 96 VAL HB H 1 2.323 0.020 . 1 . . . . . 96 VAL HB . 50118 1 635 . 1 . 1 96 96 VAL HG11 H 1 1.101 0.020 . 2 . . . . . 96 VAL HG1 . 50118 1 636 . 1 . 1 96 96 VAL HG12 H 1 1.101 0.020 . 2 . . . . . 96 VAL HG1 . 50118 1 637 . 1 . 1 96 96 VAL HG13 H 1 1.101 0.020 . 2 . . . . . 96 VAL HG1 . 50118 1 638 . 1 . 1 96 96 VAL HG21 H 1 0.963 0.020 . 2 . . . . . 96 VAL HG2 . 50118 1 639 . 1 . 1 96 96 VAL HG22 H 1 0.963 0.020 . 2 . . . . . 96 VAL HG2 . 50118 1 640 . 1 . 1 96 96 VAL HG23 H 1 0.963 0.020 . 2 . . . . . 96 VAL HG2 . 50118 1 641 . 1 . 1 96 96 VAL C C 13 177.348 0.3 . 1 . . . . . 96 VAL C . 50118 1 642 . 1 . 1 96 96 VAL CA C 13 66.600 0.3 . 1 . . . . . 96 VAL CA . 50118 1 643 . 1 . 1 96 96 VAL CB C 13 31.576 0.3 . 1 . . . . . 96 VAL CB . 50118 1 644 . 1 . 1 96 96 VAL CG1 C 13 23.001 0.3 . 1 . . . . . 96 VAL CG1 . 50118 1 645 . 1 . 1 96 96 VAL CG2 C 13 21.496 0.3 . 1 . . . . . 96 VAL CG2 . 50118 1 646 . 1 . 1 96 96 VAL N N 15 120.585 0.3 . 1 . . . . . 96 VAL N . 50118 1 647 . 1 . 1 97 97 ARG H H 1 8.330 0.020 . 1 . . . . . 97 ARG H . 50118 1 648 . 1 . 1 97 97 ARG HA H 1 3.906 0.020 . 1 . . . . . 97 ARG HA . 50118 1 649 . 1 . 1 97 97 ARG HB2 H 1 2.004 0.020 . 1 . . . . . 97 ARG HB2 . 50118 1 650 . 1 . 1 97 97 ARG HB3 H 1 2.004 0.020 . 1 . . . . . 97 ARG HB3 . 50118 1 651 . 1 . 1 97 97 ARG C C 13 178.667 0.3 . 1 . . . . . 97 ARG C . 50118 1 652 . 1 . 1 97 97 ARG CA C 13 60.589 0.3 . 1 . . . . . 97 ARG CA . 50118 1 653 . 1 . 1 97 97 ARG CB C 13 29.881 0.3 . 1 . . . . . 97 ARG CB . 50118 1 654 . 1 . 1 97 97 ARG N N 15 118.975 0.3 . 1 . . . . . 97 ARG N . 50118 1 655 . 1 . 1 98 98 GLU H H 1 8.136 0.020 . 1 . . . . . 98 GLU H . 50118 1 656 . 1 . 1 98 98 GLU HA H 1 4.128 0.020 . 1 . . . . . 98 GLU HA . 50118 1 657 . 1 . 1 98 98 GLU HB2 H 1 2.144 0.020 . 1 . . . . . 98 GLU HB2 . 50118 1 658 . 1 . 1 98 98 GLU HB3 H 1 2.144 0.020 . 1 . . . . . 98 GLU HB3 . 50118 1 659 . 1 . 1 98 98 GLU C C 13 178.847 0.3 . 1 . . . . . 98 GLU C . 50118 1 660 . 1 . 1 98 98 GLU CA C 13 59.246 0.3 . 1 . . . . . 98 GLU CA . 50118 1 661 . 1 . 1 98 98 GLU CB C 13 29.178 0.3 . 1 . . . . . 98 GLU CB . 50118 1 662 . 1 . 1 98 98 GLU N N 15 117.702 0.3 . 1 . . . . . 98 GLU N . 50118 1 663 . 1 . 1 99 99 ALA H H 1 7.920 0.020 . 1 . . . . . 99 ALA H . 50118 1 664 . 1 . 1 99 99 ALA HA H 1 4.198 0.020 . 1 . . . . . 99 ALA HA . 50118 1 665 . 1 . 1 99 99 ALA HB1 H 1 1.556 0.020 . 1 . . . . . 99 ALA HB . 50118 1 666 . 1 . 1 99 99 ALA HB2 H 1 1.556 0.020 . 1 . . . . . 99 ALA HB . 50118 1 667 . 1 . 1 99 99 ALA HB3 H 1 1.556 0.020 . 1 . . . . . 99 ALA HB . 50118 1 668 . 1 . 1 99 99 ALA C C 13 180.072 0.3 . 1 . . . . . 99 ALA C . 50118 1 669 . 1 . 1 99 99 ALA CA C 13 55.411 0.3 . 1 . . . . . 99 ALA CA . 50118 1 670 . 1 . 1 99 99 ALA CB C 13 18.203 0.3 . 1 . . . . . 99 ALA CB . 50118 1 671 . 1 . 1 99 99 ALA N N 15 122.952 0.3 . 1 . . . . . 99 ALA N . 50118 1 672 . 1 . 1 100 100 LEU H H 1 8.309 0.020 . 1 . . . . . 100 LEU H . 50118 1 673 . 1 . 1 100 100 LEU C C 13 178.839 0.3 . 1 . . . . . 100 LEU C . 50118 1 674 . 1 . 1 100 100 LEU CA C 13 57.902 0.3 . 1 . . . . . 100 LEU CA . 50118 1 675 . 1 . 1 100 100 LEU CB C 13 41.525 0.3 . 1 . . . . . 100 LEU CB . 50118 1 676 . 1 . 1 100 100 LEU N N 15 117.990 0.3 . 1 . . . . . 100 LEU N . 50118 1 677 . 1 . 1 101 101 ARG H H 1 8.213 0.020 . 1 . . . . . 101 ARG H . 50118 1 678 . 1 . 1 101 101 ARG HA H 1 4.094 0.020 . 1 . . . . . 101 ARG HA . 50118 1 679 . 1 . 1 101 101 ARG HB2 H 1 1.928 0.020 . 1 . . . . . 101 ARG HB2 . 50118 1 680 . 1 . 1 101 101 ARG HB3 H 1 1.928 0.020 . 1 . . . . . 101 ARG HB3 . 50118 1 681 . 1 . 1 101 101 ARG CA C 13 59.630 0.3 . 1 . . . . . 101 ARG CA . 50118 1 682 . 1 . 1 101 101 ARG CB C 13 30.073 0.3 . 1 . . . . . 101 ARG CB . 50118 1 683 . 1 . 1 101 101 ARG N N 15 118.743 0.3 . 1 . . . . . 101 ARG N . 50118 1 684 . 1 . 1 102 102 LYS H H 1 7.851 0.020 . 1 . . . . . 102 LYS H . 50118 1 685 . 1 . 1 102 102 LYS HA H 1 4.093 0.020 . 1 . . . . . 102 LYS HA . 50118 1 686 . 1 . 1 102 102 LYS HB2 H 1 2.026 0.020 . 1 . . . . . 102 LYS HB2 . 50118 1 687 . 1 . 1 102 102 LYS HB3 H 1 2.026 0.020 . 1 . . . . . 102 LYS HB3 . 50118 1 688 . 1 . 1 102 102 LYS C C 13 179.084 0.3 . 1 . . . . . 102 LYS C . 50118 1 689 . 1 . 1 102 102 LYS CA C 13 59.269 0.3 . 1 . . . . . 102 LYS CA . 50118 1 690 . 1 . 1 102 102 LYS CB C 13 29.659 0.3 . 1 . . . . . 102 LYS CB . 50118 1 691 . 1 . 1 102 102 LYS N N 15 118.789 0.3 . 1 . . . . . 102 LYS N . 50118 1 692 . 1 . 1 103 103 ALA H H 1 8.223 0.020 . 1 . . . . . 103 ALA H . 50118 1 693 . 1 . 1 103 103 ALA HA H 1 4.124 0.020 . 1 . . . . . 103 ALA HA . 50118 1 694 . 1 . 1 103 103 ALA HB1 H 1 1.570 0.020 . 1 . . . . . 103 ALA HB . 50118 1 695 . 1 . 1 103 103 ALA HB2 H 1 1.570 0.020 . 1 . . . . . 103 ALA HB . 50118 1 696 . 1 . 1 103 103 ALA HB3 H 1 1.570 0.020 . 1 . . . . . 103 ALA HB . 50118 1 697 . 1 . 1 103 103 ALA C C 13 179.024 0.3 . 1 . . . . . 103 ALA C . 50118 1 698 . 1 . 1 103 103 ALA CA C 13 55.006 0.3 . 1 . . . . . 103 ALA CA . 50118 1 699 . 1 . 1 103 103 ALA CB C 13 18.235 0.3 . 1 . . . . . 103 ALA CB . 50118 1 700 . 1 . 1 103 103 ALA N N 15 122.240 0.3 . 1 . . . . . 103 ALA N . 50118 1 701 . 1 . 1 104 104 GLU H H 1 8.497 0.020 . 1 . . . . . 104 GLU H . 50118 1 702 . 1 . 1 104 104 GLU CA C 13 59.885 0.3 . 1 . . . . . 104 GLU CA . 50118 1 703 . 1 . 1 104 104 GLU CB C 13 28.376 0.3 . 1 . . . . . 104 GLU CB . 50118 1 704 . 1 . 1 104 104 GLU N N 15 117.697 0.3 . 1 . . . . . 104 GLU N . 50118 1 705 . 1 . 1 106 106 GLU H H 1 8.392 0.020 . 1 . . . . . 106 GLU H . 50118 1 706 . 1 . 1 106 106 GLU HB2 H 1 1.980 0.020 . 1 . . . . . 106 GLU HB2 . 50118 1 707 . 1 . 1 106 106 GLU HB3 H 1 1.980 0.020 . 1 . . . . . 106 GLU HB3 . 50118 1 708 . 1 . 1 106 106 GLU HG2 H 1 2.272 0.020 . 1 . . . . . 106 GLU HG2 . 50118 1 709 . 1 . 1 106 106 GLU HG3 H 1 2.272 0.020 . 1 . . . . . 106 GLU HG3 . 50118 1 710 . 1 . 1 106 106 GLU CA C 13 59.630 0.3 . 1 . . . . . 106 GLU CA . 50118 1 711 . 1 . 1 106 106 GLU CB C 13 29.615 0.3 . 1 . . . . . 106 GLU CB . 50118 1 712 . 1 . 1 106 106 GLU CG C 13 36.359 0.3 . 1 . . . . . 106 GLU CG . 50118 1 713 . 1 . 1 106 106 GLU N N 15 117.830 0.3 . 1 . . . . . 106 GLU N . 50118 1 714 . 1 . 1 109 109 SER H H 1 7.844 0.020 . 1 . . . . . 109 SER H . 50118 1 715 . 1 . 1 109 109 SER HA H 1 4.447 0.020 . 1 . . . . . 109 SER HA . 50118 1 716 . 1 . 1 109 109 SER HB2 H 1 3.945 0.020 . 1 . . . . . 109 SER HB2 . 50118 1 717 . 1 . 1 109 109 SER HB3 H 1 3.945 0.020 . 1 . . . . . 109 SER HB3 . 50118 1 718 . 1 . 1 109 109 SER C C 13 174.945 0.3 . 1 . . . . . 109 SER C . 50118 1 719 . 1 . 1 109 109 SER CA C 13 59.231 0.3 . 1 . . . . . 109 SER CA . 50118 1 720 . 1 . 1 109 109 SER CB C 13 63.596 0.3 . 1 . . . . . 109 SER CB . 50118 1 721 . 1 . 1 109 109 SER N N 15 112.807 0.3 . 1 . . . . . 109 SER N . 50118 1 722 . 1 . 1 110 110 HIS H H 1 7.851 0.020 . 1 . . . . . 110 HIS H . 50118 1 723 . 1 . 1 110 110 HIS HA H 1 4.677 0.020 . 1 . . . . . 110 HIS HA . 50118 1 724 . 1 . 1 110 110 HIS HB2 H 1 3.091 0.020 . 1 . . . . . 110 HIS HB2 . 50118 1 725 . 1 . 1 110 110 HIS HB3 H 1 3.091 0.020 . 1 . . . . . 110 HIS HB3 . 50118 1 726 . 1 . 1 110 110 HIS C C 13 174.426 0.3 . 1 . . . . . 110 HIS C . 50118 1 727 . 1 . 1 110 110 HIS CA C 13 57.274 0.3 . 1 . . . . . 110 HIS CA . 50118 1 728 . 1 . 1 110 110 HIS CB C 13 28.624 0.3 . 1 . . . . . 110 HIS CB . 50118 1 729 . 1 . 1 110 110 HIS N N 15 118.876 0.3 . 1 . . . . . 110 HIS N . 50118 1 730 . 1 . 1 111 111 SER H H 1 7.960 0.020 . 1 . . . . . 111 SER H . 50118 1 731 . 1 . 1 111 111 SER CA C 13 59.310 0.3 . 1 . . . . . 111 SER CA . 50118 1 732 . 1 . 1 111 111 SER CB C 13 64.748 0.3 . 1 . . . . . 111 SER CB . 50118 1 733 . 1 . 1 111 111 SER N N 15 115.082 0.3 . 1 . . . . . 111 SER N . 50118 1 734 . 1 . 1 113 113 TRP H H 1 7.874 0.020 . 1 . . . . . 113 TRP H . 50118 1 735 . 1 . 1 113 113 TRP HA H 1 4.590 0.020 . 1 . . . . . 113 TRP HA . 50118 1 736 . 1 . 1 113 113 TRP HB2 H 1 3.291 0.020 . 1 . . . . . 113 TRP HB2 . 50118 1 737 . 1 . 1 113 113 TRP HB3 H 1 3.291 0.020 . 1 . . . . . 113 TRP HB3 . 50118 1 738 . 1 . 1 113 113 TRP C C 13 175.865 0.3 . 1 . . . . . 113 TRP C . 50118 1 739 . 1 . 1 113 113 TRP CA C 13 57.964 0.3 . 1 . . . . . 113 TRP CA . 50118 1 740 . 1 . 1 113 113 TRP CB C 13 29.758 0.3 . 1 . . . . . 113 TRP CB . 50118 1 741 . 1 . 1 113 113 TRP N N 15 121.489 0.3 . 1 . . . . . 113 TRP N . 50118 1 742 . 1 . 1 114 114 TYR H H 1 7.415 0.020 . 1 . . . . . 114 TYR H . 50118 1 743 . 1 . 1 114 114 TYR HA H 1 4.540 0.020 . 1 . . . . . 114 TYR HA . 50118 1 744 . 1 . 1 114 114 TYR HB2 H 1 2.862 0.020 . 1 . . . . . 114 TYR HB2 . 50118 1 745 . 1 . 1 114 114 TYR HB3 H 1 2.862 0.020 . 1 . . . . . 114 TYR HB3 . 50118 1 746 . 1 . 1 114 114 TYR C C 13 174.241 0.3 . 1 . . . . . 114 TYR C . 50118 1 747 . 1 . 1 114 114 TYR CA C 13 57.508 0.3 . 1 . . . . . 114 TYR CA . 50118 1 748 . 1 . 1 114 114 TYR CB C 13 38.712 0.3 . 1 . . . . . 114 TYR CB . 50118 1 749 . 1 . 1 114 114 TYR N N 15 118.306 0.3 . 1 . . . . . 114 TYR N . 50118 1 750 . 1 . 1 115 115 ALA H H 1 7.493 0.020 . 1 . . . . . 115 ALA H . 50118 1 751 . 1 . 1 115 115 ALA HA H 1 4.095 0.020 . 1 . . . . . 115 ALA HA . 50118 1 752 . 1 . 1 115 115 ALA HB1 H 1 1.327 0.020 . 1 . . . . . 115 ALA HB . 50118 1 753 . 1 . 1 115 115 ALA HB2 H 1 1.327 0.020 . 1 . . . . . 115 ALA HB . 50118 1 754 . 1 . 1 115 115 ALA HB3 H 1 1.327 0.020 . 1 . . . . . 115 ALA HB . 50118 1 755 . 1 . 1 115 115 ALA CA C 13 54.025 0.3 . 1 . . . . . 115 ALA CA . 50118 1 756 . 1 . 1 115 115 ALA CB C 13 20.379 0.3 . 1 . . . . . 115 ALA CB . 50118 1 757 . 1 . 1 115 115 ALA N N 15 130.147 0.3 . 1 . . . . . 115 ALA N . 50118 1 stop_ save_