data_50359 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50359 _Entry.Title ; Backbone 1H, 13C, 15N chemical shift assignments for apo-CCH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-25 _Entry.Accession_date 2020-06-25 _Entry.Last_release_date 2020-06-25 _Entry.Original_release_date 2020-06-25 _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 1 _Entry.Generated_software_label $software_1 _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 Claudia Hoppen . . . . 50359 2 Melanie Schwarten . . . 0000-0001-8920-9668 50359 3 Dieter Willbold . . . 0000-0002-0065-7366 50359 4 Georg Groth . . . . 50359 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50359 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 341 50359 '15N chemical shifts' 113 50359 '1H chemical shifts' 108 50359 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 . . 2024-05-07 . original BMRB . 50359 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50358 'CCH in complex with Cu' 50359 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50359 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Plant copper chaperones ATX1 and CCH: Similar proteins with different properties and function ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific Reports' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Claudia Hoppen . . . . 50359 1 2 Melanie Schwarten . . . . 50359 1 3 Dieter Willbold . . . . 50359 1 4 Georg Groth . . . . 50359 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CCH 50359 1 copper 50359 1 'ethylene signaling' 50359 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50359 _Assembly.ID 1 _Assembly.Name apo-CCH _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 CCH 1 $entity_1 . . yes native no no . . . 50359 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50359 _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 ; QGHMAQTVVLKVGMSCQGCV GAVNRVLGKMEGVESFDIDI KEQKVTVKGNVEPEAVFQTV SKTGKKTSYWPVEAEAEPKA EADPKVETVTETKTEAETKT EAKVDAKADVEPKAAEAETK PSQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-3 represent a non-native tag' _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLN . 50359 1 2 . GLY . 50359 1 3 . HIS . 50359 1 4 . MET . 50359 1 5 . ALA . 50359 1 6 . GLN . 50359 1 7 . THR . 50359 1 8 . VAL . 50359 1 9 . VAL . 50359 1 10 . LEU . 50359 1 11 . LYS . 50359 1 12 . VAL . 50359 1 13 . GLY . 50359 1 14 . MET . 50359 1 15 . SER . 50359 1 16 . CYS . 50359 1 17 . GLN . 50359 1 18 . GLY . 50359 1 19 . CYS . 50359 1 20 . VAL . 50359 1 21 . GLY . 50359 1 22 . ALA . 50359 1 23 . VAL . 50359 1 24 . ASN . 50359 1 25 . ARG . 50359 1 26 . VAL . 50359 1 27 . LEU . 50359 1 28 . GLY . 50359 1 29 . LYS . 50359 1 30 . MET . 50359 1 31 . GLU . 50359 1 32 . GLY . 50359 1 33 . VAL . 50359 1 34 . GLU . 50359 1 35 . SER . 50359 1 36 . PHE . 50359 1 37 . ASP . 50359 1 38 . ILE . 50359 1 39 . ASP . 50359 1 40 . ILE . 50359 1 41 . LYS . 50359 1 42 . GLU . 50359 1 43 . GLN . 50359 1 44 . LYS . 50359 1 45 . VAL . 50359 1 46 . THR . 50359 1 47 . VAL . 50359 1 48 . LYS . 50359 1 49 . GLY . 50359 1 50 . ASN . 50359 1 51 . VAL . 50359 1 52 . GLU . 50359 1 53 . PRO . 50359 1 54 . GLU . 50359 1 55 . ALA . 50359 1 56 . VAL . 50359 1 57 . PHE . 50359 1 58 . GLN . 50359 1 59 . THR . 50359 1 60 . VAL . 50359 1 61 . SER . 50359 1 62 . LYS . 50359 1 63 . THR . 50359 1 64 . GLY . 50359 1 65 . LYS . 50359 1 66 . LYS . 50359 1 67 . THR . 50359 1 68 . SER . 50359 1 69 . TYR . 50359 1 70 . TRP . 50359 1 71 . PRO . 50359 1 72 . VAL . 50359 1 73 . GLU . 50359 1 74 . ALA . 50359 1 75 . GLU . 50359 1 76 . ALA . 50359 1 77 . GLU . 50359 1 78 . PRO . 50359 1 79 . LYS . 50359 1 80 . ALA . 50359 1 81 . GLU . 50359 1 82 . ALA . 50359 1 83 . ASP . 50359 1 84 . PRO . 50359 1 85 . LYS . 50359 1 86 . VAL . 50359 1 87 . GLU . 50359 1 88 . THR . 50359 1 89 . VAL . 50359 1 90 . THR . 50359 1 91 . GLU . 50359 1 92 . THR . 50359 1 93 . LYS . 50359 1 94 . THR . 50359 1 95 . GLU . 50359 1 96 . ALA . 50359 1 97 . GLU . 50359 1 98 . THR . 50359 1 99 . LYS . 50359 1 100 . THR . 50359 1 101 . GLU . 50359 1 102 . ALA . 50359 1 103 . LYS . 50359 1 104 . VAL . 50359 1 105 . ASP . 50359 1 106 . ALA . 50359 1 107 . LYS . 50359 1 108 . ALA . 50359 1 109 . ASP . 50359 1 110 . VAL . 50359 1 111 . GLU . 50359 1 112 . PRO . 50359 1 113 . LYS . 50359 1 114 . ALA . 50359 1 115 . ALA . 50359 1 116 . GLU . 50359 1 117 . ALA . 50359 1 118 . GLU . 50359 1 119 . THR . 50359 1 120 . LYS . 50359 1 121 . PRO . 50359 1 122 . SER . 50359 1 123 . GLN . 50359 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 . GLN 1 1 50359 1 . GLY 2 2 50359 1 . HIS 3 3 50359 1 . MET 4 4 50359 1 . ALA 5 5 50359 1 . GLN 6 6 50359 1 . THR 7 7 50359 1 . VAL 8 8 50359 1 . VAL 9 9 50359 1 . LEU 10 10 50359 1 . LYS 11 11 50359 1 . VAL 12 12 50359 1 . GLY 13 13 50359 1 . MET 14 14 50359 1 . SER 15 15 50359 1 . CYS 16 16 50359 1 . GLN 17 17 50359 1 . GLY 18 18 50359 1 . CYS 19 19 50359 1 . VAL 20 20 50359 1 . GLY 21 21 50359 1 . ALA 22 22 50359 1 . VAL 23 23 50359 1 . ASN 24 24 50359 1 . ARG 25 25 50359 1 . VAL 26 26 50359 1 . LEU 27 27 50359 1 . GLY 28 28 50359 1 . LYS 29 29 50359 1 . MET 30 30 50359 1 . GLU 31 31 50359 1 . GLY 32 32 50359 1 . VAL 33 33 50359 1 . GLU 34 34 50359 1 . SER 35 35 50359 1 . PHE 36 36 50359 1 . ASP 37 37 50359 1 . ILE 38 38 50359 1 . ASP 39 39 50359 1 . ILE 40 40 50359 1 . LYS 41 41 50359 1 . GLU 42 42 50359 1 . GLN 43 43 50359 1 . LYS 44 44 50359 1 . VAL 45 45 50359 1 . THR 46 46 50359 1 . VAL 47 47 50359 1 . LYS 48 48 50359 1 . GLY 49 49 50359 1 . ASN 50 50 50359 1 . VAL 51 51 50359 1 . GLU 52 52 50359 1 . PRO 53 53 50359 1 . GLU 54 54 50359 1 . ALA 55 55 50359 1 . VAL 56 56 50359 1 . PHE 57 57 50359 1 . GLN 58 58 50359 1 . THR 59 59 50359 1 . VAL 60 60 50359 1 . SER 61 61 50359 1 . LYS 62 62 50359 1 . THR 63 63 50359 1 . GLY 64 64 50359 1 . LYS 65 65 50359 1 . LYS 66 66 50359 1 . THR 67 67 50359 1 . SER 68 68 50359 1 . TYR 69 69 50359 1 . TRP 70 70 50359 1 . PRO 71 71 50359 1 . VAL 72 72 50359 1 . GLU 73 73 50359 1 . ALA 74 74 50359 1 . GLU 75 75 50359 1 . ALA 76 76 50359 1 . GLU 77 77 50359 1 . PRO 78 78 50359 1 . LYS 79 79 50359 1 . ALA 80 80 50359 1 . GLU 81 81 50359 1 . ALA 82 82 50359 1 . ASP 83 83 50359 1 . PRO 84 84 50359 1 . LYS 85 85 50359 1 . VAL 86 86 50359 1 . GLU 87 87 50359 1 . THR 88 88 50359 1 . VAL 89 89 50359 1 . THR 90 90 50359 1 . GLU 91 91 50359 1 . THR 92 92 50359 1 . LYS 93 93 50359 1 . THR 94 94 50359 1 . GLU 95 95 50359 1 . ALA 96 96 50359 1 . GLU 97 97 50359 1 . THR 98 98 50359 1 . LYS 99 99 50359 1 . THR 100 100 50359 1 . GLU 101 101 50359 1 . ALA 102 102 50359 1 . LYS 103 103 50359 1 . VAL 104 104 50359 1 . ASP 105 105 50359 1 . ALA 106 106 50359 1 . LYS 107 107 50359 1 . ALA 108 108 50359 1 . ASP 109 109 50359 1 . VAL 110 110 50359 1 . GLU 111 111 50359 1 . PRO 112 112 50359 1 . LYS 113 113 50359 1 . ALA 114 114 50359 1 . ALA 115 115 50359 1 . GLU 116 116 50359 1 . ALA 117 117 50359 1 . GLU 118 118 50359 1 . THR 119 119 50359 1 . LYS 120 120 50359 1 . PRO 121 121 50359 1 . SER 122 122 50359 1 . GLN 123 123 50359 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 50359 _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 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 50359 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 50359 _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 'BL21 (DE3)' . . plasmid . . pETEV16b . . . 50359 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50359 _Sample.ID 1 _Sample.Name apo-CCH_sample _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 apo-CCH '[U-13C; U-15N]' . . 1 $entity_1 . . 700 . . uM . . . . 50359 1 2 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 50359 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50359 1 4 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50359 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 50359 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_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' 50 . mM 50359 1 pH 7.25 . pH 50359 1 pressure 1 . atm 50359 1 temperature 298 . K 50359 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50359 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50359 1 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 50359 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name B750 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 50359 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name B800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50359 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name V800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 50359 _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 . . . . . . . . . . . . . . . . . 50359 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50359 1 3 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50359 1 4 '3D HNCO+' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50359 1 5 '3D (H)N(COCA)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50359 1 6 '2D CACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50359 1 7 '3D (H)CANCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50359 1 8 '3D (H)CANCOi' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 50359 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 50359 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 . . . . . 50359 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50359 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50359 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 50359 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _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' . . . 50359 1 2 '3D HNCACB' . . . 50359 1 3 '3D HN(CO)CACB' . . . 50359 1 5 '3D (H)N(COCA)NH' . . . 50359 1 6 '2D CACO' . . . 50359 1 7 '3D (H)CANCO' . . . 50359 1 8 '3D (H)CANCOi' . . . 50359 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 . . 50359 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 4 4 MET C C 13 175.296 0.004 . 1 . . 405 . . 4 MET C . 50359 1 2 . 1 . 1 4 4 MET CA C 13 54.941 0.053 . 1 . . 248 . . 4 MET CA . 50359 1 3 . 1 . 1 4 4 MET CB C 13 33.172 . . 1 . . 396 . . 4 MET CB . 50359 1 4 . 1 . 1 5 5 ALA H H 1 8.393 0.001 . 1 . . 45 . . 5 ALA H . 50359 1 5 . 1 . 1 5 5 ALA C C 13 177.222 0.005 . 1 . . 404 . . 5 ALA C . 50359 1 6 . 1 . 1 5 5 ALA CA C 13 52.460 0.047 . 1 . . 249 . . 5 ALA CA . 50359 1 7 . 1 . 1 5 5 ALA CB C 13 19.267 0.03 . 1 . . 335 . . 5 ALA CB . 50359 1 8 . 1 . 1 5 5 ALA N N 15 125.429 0.013 . 1 . . 46 . . 5 ALA N . 50359 1 9 . 1 . 1 6 6 GLN H H 1 8.703 0.001 . 1 . . 162 . . 6 GLN H . 50359 1 10 . 1 . 1 6 6 GLN C C 13 175.206 0.008 . 1 . . 403 . . 6 GLN C . 50359 1 11 . 1 . 1 6 6 GLN CA C 13 55.208 0.041 . 1 . . 336 . . 6 GLN CA . 50359 1 12 . 1 . 1 6 6 GLN CB C 13 31.586 0.03 . 1 . . 318 . . 6 GLN CB . 50359 1 13 . 1 . 1 6 6 GLN N N 15 120.431 0.017 . 1 . . 163 . . 6 GLN N . 50359 1 14 . 1 . 1 7 7 THR H H 1 8.417 0.001 . 1 . . 146 . . 7 THR H . 50359 1 15 . 1 . 1 7 7 THR C C 13 173.878 0.004 . 1 . . 402 . . 7 THR C . 50359 1 16 . 1 . 1 7 7 THR CA C 13 62.056 0.047 . 1 . . 319 . . 7 THR CA . 50359 1 17 . 1 . 1 7 7 THR CB C 13 70.632 0.037 . 1 . . 340 . . 7 THR CB . 50359 1 18 . 1 . 1 7 7 THR N N 15 117.029 0.013 . 1 . . 147 . . 7 THR N . 50359 1 19 . 1 . 1 8 8 VAL H H 1 9.673 0.001 . 1 . . 168 . . 8 VAL H . 50359 1 20 . 1 . 1 8 8 VAL C C 13 173.395 0.007 . 1 . . 401 . . 8 VAL C . 50359 1 21 . 1 . 1 8 8 VAL CA C 13 61.259 0.023 . 1 . . 291 . . 8 VAL CA . 50359 1 22 . 1 . 1 8 8 VAL CB C 13 34.740 0.034 . 1 . . 292 . . 8 VAL CB . 50359 1 23 . 1 . 1 8 8 VAL N N 15 128.862 0.014 . 1 . . 169 . . 8 VAL N . 50359 1 24 . 1 . 1 9 9 VAL H H 1 8.869 0.001 . 1 . . 108 . . 9 VAL H . 50359 1 25 . 1 . 1 9 9 VAL C C 13 175.645 0.014 . 1 . . 400 . . 9 VAL C . 50359 1 26 . 1 . 1 9 9 VAL CA C 13 61.121 0.07 . 1 . . 302 . . 9 VAL CA . 50359 1 27 . 1 . 1 9 9 VAL CB C 13 32.791 0.04 . 1 . . 293 . . 9 VAL CB . 50359 1 28 . 1 . 1 9 9 VAL N N 15 127.359 0.017 . 1 . . 109 . . 9 VAL N . 50359 1 29 . 1 . 1 10 10 LEU H H 1 9.706 0.001 . 1 . . 124 . . 10 LEU H . 50359 1 30 . 1 . 1 10 10 LEU C C 13 175.609 0.024 . 1 . . 406 . . 10 LEU C . 50359 1 31 . 1 . 1 10 10 LEU CA C 13 53.109 0.043 . 1 . . 296 . . 10 LEU CA . 50359 1 32 . 1 . 1 10 10 LEU CB C 13 45.693 0.029 . 1 . . 303 . . 10 LEU CB . 50359 1 33 . 1 . 1 10 10 LEU N N 15 127.279 0.025 . 1 . . 125 . . 10 LEU N . 50359 1 34 . 1 . 1 11 11 LYS H H 1 9.284 0.002 . 1 . . 114 . . 11 LYS H . 50359 1 35 . 1 . 1 11 11 LYS C C 13 175.713 0.056 . 1 . . 407 . . 11 LYS C . 50359 1 36 . 1 . 1 11 11 LYS CA C 13 55.042 0.052 . 1 . . 346 . . 11 LYS CA . 50359 1 37 . 1 . 1 11 11 LYS CB C 13 34.037 0.013 . 1 . . 345 . . 11 LYS CB . 50359 1 38 . 1 . 1 11 11 LYS N N 15 124.795 0.044 . 1 . . 115 . . 11 LYS N . 50359 1 39 . 1 . 1 12 12 VAL H H 1 8.270 0.002 . 1 . . 178 . . 12 VAL H . 50359 1 40 . 1 . 1 12 12 VAL C C 13 175.387 0.008 . 1 . . 408 . . 12 VAL C . 50359 1 41 . 1 . 1 12 12 VAL CA C 13 59.552 0.051 . 1 . . 347 . . 12 VAL CA . 50359 1 42 . 1 . 1 12 12 VAL CB C 13 35.647 0.038 . 1 . . 294 . . 12 VAL CB . 50359 1 43 . 1 . 1 12 12 VAL N N 15 127.683 0.016 . 1 . . 179 . . 12 VAL N . 50359 1 44 . 1 . 1 13 13 GLY H H 1 8.907 0.001 . 1 . . 110 . . 13 GLY H . 50359 1 45 . 1 . 1 13 13 GLY C C 13 173.864 0.005 . 1 . . 409 . . 13 GLY C . 50359 1 46 . 1 . 1 13 13 GLY CA C 13 47.020 0.042 . 1 . . 295 . . 13 GLY CA . 50359 1 47 . 1 . 1 13 13 GLY N N 15 111.391 0.036 . 1 . . 111 . . 13 GLY N . 50359 1 48 . 1 . 1 14 14 MET H H 1 8.447 0.003 . 1 . . 144 . . 14 MET H . 50359 1 49 . 1 . 1 14 14 MET C C 13 175.052 0.006 . 1 . . 410 . . 14 MET C . 50359 1 50 . 1 . 1 14 14 MET CA C 13 54.471 0.012 . 1 . . 394 . . 14 MET CA . 50359 1 51 . 1 . 1 14 14 MET CB C 13 36.212 . . 1 . . 395 . . 14 MET CB . 50359 1 52 . 1 . 1 14 14 MET N N 15 128.090 0.025 . 1 . . 145 . . 14 MET N . 50359 1 53 . 1 . 1 21 21 GLY H H 1 8.414 0.002 . 1 . . 118 . . 21 GLY H . 50359 1 54 . 1 . 1 21 21 GLY C C 13 176.087 0.022 . 1 . . 490 . . 21 GLY C . 50359 1 55 . 1 . 1 21 21 GLY CA C 13 47.102 0.04 . 1 . . 492 . . 21 GLY CA . 50359 1 56 . 1 . 1 21 21 GLY N N 15 105.466 0.05 . 1 . . 119 . . 21 GLY N . 50359 1 57 . 1 . 1 22 22 ALA H H 1 7.723 0.002 . 1 . . 120 . . 22 ALA H . 50359 1 58 . 1 . 1 22 22 ALA C C 13 180.011 0.018 . 1 . . 489 . . 22 ALA C . 50359 1 59 . 1 . 1 22 22 ALA CA C 13 55.021 0.057 . 1 . . 299 . . 22 ALA CA . 50359 1 60 . 1 . 1 22 22 ALA CB C 13 18.137 0.035 . 1 . . 494 . . 22 ALA CB . 50359 1 61 . 1 . 1 22 22 ALA N N 15 124.107 0.022 . 1 . . 121 . . 22 ALA N . 50359 1 62 . 1 . 1 23 23 VAL H H 1 7.608 0.019 . 1 . . 102 . . 23 VAL H . 50359 1 63 . 1 . 1 23 23 VAL C C 13 176.988 0.07 . 1 . . 491 . . 23 VAL C . 50359 1 64 . 1 . 1 23 23 VAL CA C 13 66.275 0.033 . 1 . . 493 . . 23 VAL CA . 50359 1 65 . 1 . 1 23 23 VAL CB C 13 31.675 0.004 . 1 . . 495 . . 23 VAL CB . 50359 1 66 . 1 . 1 23 23 VAL N N 15 118.381 0.023 . 1 . . 103 . . 23 VAL N . 50359 1 67 . 1 . 1 24 24 ASN H H 1 8.733 0.001 . 1 . . 80 . . 24 ASN H . 50359 1 68 . 1 . 1 24 24 ASN C C 13 177.881 0.024 . 1 . . 412 . . 24 ASN C . 50359 1 69 . 1 . 1 24 24 ASN CA C 13 56.837 0.052 . 1 . . 284 . . 24 ASN CA . 50359 1 70 . 1 . 1 24 24 ASN CB C 13 39.506 0.072 . 1 . . 285 . . 24 ASN CB . 50359 1 71 . 1 . 1 24 24 ASN N N 15 119.209 0.076 . 1 . . 81 . . 24 ASN N . 50359 1 72 . 1 . 1 25 25 ARG H H 1 8.081 0.002 . 1 . . 96 . . 25 ARG H . 50359 1 73 . 1 . 1 25 25 ARG C C 13 179.363 0.004 . 1 . . 411 . . 25 ARG C . 50359 1 74 . 1 . 1 25 25 ARG CA C 13 59.372 0.051 . 1 . . 277 . . 25 ARG CA . 50359 1 75 . 1 . 1 25 25 ARG CB C 13 30.248 0.026 . 1 . . 278 . . 25 ARG CB . 50359 1 76 . 1 . 1 25 25 ARG N N 15 117.045 0.028 . 1 . . 97 . . 25 ARG N . 50359 1 77 . 1 . 1 26 26 VAL H H 1 7.126 0.003 . 1 . . 86 . . 26 VAL H . 50359 1 78 . 1 . 1 26 26 VAL C C 13 178.818 0.011 . 1 . . 413 . . 26 VAL C . 50359 1 79 . 1 . 1 26 26 VAL CA C 13 64.177 0.048 . 1 . . 327 . . 26 VAL CA . 50359 1 80 . 1 . 1 26 26 VAL CB C 13 30.973 0.022 . 1 . . 328 . . 26 VAL CB . 50359 1 81 . 1 . 1 26 26 VAL N N 15 110.557 0.039 . 1 . . 87 . . 26 VAL N . 50359 1 82 . 1 . 1 27 27 LEU H H 1 7.659 0.002 . 1 . . 154 . . 27 LEU H . 50359 1 83 . 1 . 1 27 27 LEU C C 13 179.204 0.009 . 1 . . 414 . . 27 LEU C . 50359 1 84 . 1 . 1 27 27 LEU CA C 13 57.033 0.044 . 1 . . 301 . . 27 LEU CA . 50359 1 85 . 1 . 1 27 27 LEU CB C 13 40.191 0.024 . 1 . . 300 . . 27 LEU CB . 50359 1 86 . 1 . 1 27 27 LEU N N 15 121.641 0.045 . 1 . . 155 . . 27 LEU N . 50359 1 87 . 1 . 1 28 28 GLY H H 1 7.963 0.004 . 1 . . 122 . . 28 GLY H . 50359 1 88 . 1 . 1 28 28 GLY C C 13 174.326 0.009 . 1 . . 415 . . 28 GLY C . 50359 1 89 . 1 . 1 28 28 GLY CA C 13 46.247 0.038 . 1 . . 286 . . 28 GLY CA . 50359 1 90 . 1 . 1 28 28 GLY N N 15 104.127 0.053 . 1 . . 123 . . 28 GLY N . 50359 1 91 . 1 . 1 29 29 LYS H H 1 6.709 0.005 . 1 . . 98 . . 29 LYS H . 50359 1 92 . 1 . 1 29 29 LYS C C 13 176.019 0.007 . 1 . . 416 . . 29 LYS C . 50359 1 93 . 1 . 1 29 29 LYS CA C 13 54.619 0.037 . 1 . . 309 . . 29 LYS CA . 50359 1 94 . 1 . 1 29 29 LYS CB C 13 33.436 0.04 . 1 . . 310 . . 29 LYS CB . 50359 1 95 . 1 . 1 29 29 LYS N N 15 115.313 0.024 . 1 . . 99 . . 29 LYS N . 50359 1 96 . 1 . 1 30 30 MET H H 1 7.117 0.004 . 1 . . 134 . . 30 MET H . 50359 1 97 . 1 . 1 30 30 MET C C 13 175.769 0.005 . 1 . . 417 . . 30 MET C . 50359 1 98 . 1 . 1 30 30 MET CA C 13 56.742 0.047 . 1 . . 311 . . 30 MET CA . 50359 1 99 . 1 . 1 30 30 MET CB C 13 32.534 0.035 . 1 . . 371 . . 30 MET CB . 50359 1 100 . 1 . 1 30 30 MET N N 15 121.979 0.034 . 1 . . 135 . . 30 MET N . 50359 1 101 . 1 . 1 31 31 GLU H H 1 8.877 0.002 . 1 . . 200 . . 31 GLU H . 50359 1 102 . 1 . 1 31 31 GLU C C 13 176.921 0.008 . 1 . . 418 . . 31 GLU C . 50359 1 103 . 1 . 1 31 31 GLU CA C 13 57.881 0.045 . 1 . . 341 . . 31 GLU CA . 50359 1 104 . 1 . 1 31 31 GLU CB C 13 29.661 0.024 . 1 . . 372 . . 31 GLU CB . 50359 1 105 . 1 . 1 31 31 GLU N N 15 130.120 0.02 . 1 . . 201 . . 31 GLU N . 50359 1 106 . 1 . 1 32 32 GLY H H 1 8.741 0.002 . 1 . . 172 . . 32 GLY H . 50359 1 107 . 1 . 1 32 32 GLY C C 13 174.601 0.015 . 1 . . 419 . . 32 GLY C . 50359 1 108 . 1 . 1 32 32 GLY CA C 13 45.225 0.05 . 1 . . 342 . . 32 GLY CA . 50359 1 109 . 1 . 1 32 32 GLY N N 15 111.582 0.024 . 1 . . 173 . . 32 GLY N . 50359 1 110 . 1 . 1 33 33 VAL H H 1 7.184 0.003 . 1 . . 106 . . 33 VAL H . 50359 1 111 . 1 . 1 33 33 VAL C C 13 175.691 0.013 . 1 . . 420 . . 33 VAL C . 50359 1 112 . 1 . 1 33 33 VAL CA C 13 64.579 0.041 . 1 . . 275 . . 33 VAL CA . 50359 1 113 . 1 . 1 33 33 VAL CB C 13 32.118 0.061 . 1 . . 276 . . 33 VAL CB . 50359 1 114 . 1 . 1 33 33 VAL N N 15 120.863 0.015 . 1 . . 107 . . 33 VAL N . 50359 1 115 . 1 . 1 34 34 GLU H H 1 9.569 0.002 . 1 . . 84 . . 34 GLU H . 50359 1 116 . 1 . 1 34 34 GLU C C 13 176.555 0.007 . 1 . . 421 . . 34 GLU C . 50359 1 117 . 1 . 1 34 34 GLU CA C 13 57.535 0.078 . 1 . . 378 . . 34 GLU CA . 50359 1 118 . 1 . 1 34 34 GLU CB C 13 31.469 0.074 . 1 . . 274 . . 34 GLU CB . 50359 1 119 . 1 . 1 34 34 GLU N N 15 130.236 0.023 . 1 . . 85 . . 34 GLU N . 50359 1 120 . 1 . 1 35 35 SER H H 1 8.220 0.002 . 1 . . 82 . . 35 SER H . 50359 1 121 . 1 . 1 35 35 SER C C 13 171.517 0.005 . 1 . . 422 . . 35 SER C . 50359 1 122 . 1 . 1 35 35 SER CA C 13 57.626 0.046 . 1 . . 356 . . 35 SER CA . 50359 1 123 . 1 . 1 35 35 SER CB C 13 65.002 0.034 . 1 . . 357 . . 35 SER CB . 50359 1 124 . 1 . 1 35 35 SER N N 15 111.421 0.031 . 1 . . 83 . . 35 SER N . 50359 1 125 . 1 . 1 36 36 PHE H H 1 8.010 0.003 . 1 . . 186 . . 36 PHE H . 50359 1 126 . 1 . 1 36 36 PHE C C 13 172.895 0.017 . 1 . . 423 . . 36 PHE C . 50359 1 127 . 1 . 1 36 36 PHE CA C 13 56.045 0.057 . 1 . . 353 . . 36 PHE CA . 50359 1 128 . 1 . 1 36 36 PHE CB C 13 41.760 0.03 . 1 . . 352 . . 36 PHE CB . 50359 1 129 . 1 . 1 36 36 PHE N N 15 114.875 0.029 . 1 . . 187 . . 36 PHE N . 50359 1 130 . 1 . 1 37 37 ASP H H 1 9.115 0.001 . 1 . . 184 . . 37 ASP H . 50359 1 131 . 1 . 1 37 37 ASP C C 13 174.487 0.004 . 1 . . 424 . . 37 ASP C . 50359 1 132 . 1 . 1 37 37 ASP CA C 13 53.281 0.058 . 1 . . 355 . . 37 ASP CA . 50359 1 133 . 1 . 1 37 37 ASP CB C 13 45.236 . . 1 . . 354 . . 37 ASP CB . 50359 1 134 . 1 . 1 37 37 ASP N N 15 120.011 0.015 . 1 . . 185 . . 37 ASP N . 50359 1 135 . 1 . 1 38 38 ILE H H 1 8.716 0.001 . 1 . . 190 . . 38 ILE H . 50359 1 136 . 1 . 1 38 38 ILE C C 13 174.152 0.004 . 1 . . 425 . . 38 ILE C . 50359 1 137 . 1 . 1 38 38 ILE CA C 13 61.201 0.038 . 1 . . 323 . . 38 ILE CA . 50359 1 138 . 1 . 1 38 38 ILE CB C 13 39.871 0.023 . 1 . . 324 . . 38 ILE CB . 50359 1 139 . 1 . 1 38 38 ILE N N 15 124.334 0.011 . 1 . . 191 . . 38 ILE N . 50359 1 140 . 1 . 1 39 39 ASP H H 1 9.032 0.001 . 1 . . 150 . . 39 ASP H . 50359 1 141 . 1 . 1 39 39 ASP C C 13 176.650 0.004 . 1 . . 426 . . 39 ASP C . 50359 1 142 . 1 . 1 39 39 ASP CA C 13 51.987 0.048 . 1 . . 326 . . 39 ASP CA . 50359 1 143 . 1 . 1 39 39 ASP CB C 13 42.679 0.032 . 1 . . 325 . . 39 ASP CB . 50359 1 144 . 1 . 1 39 39 ASP N N 15 128.267 0.016 . 1 . . 151 . . 39 ASP N . 50359 1 145 . 1 . 1 40 40 ILE H H 1 9.045 0.002 . 1 . . 152 . . 40 ILE H . 50359 1 146 . 1 . 1 40 40 ILE C C 13 176.992 0.007 . 1 . . 427 . . 40 ILE C . 50359 1 147 . 1 . 1 40 40 ILE CA C 13 64.802 0.045 . 1 . . 381 . . 40 ILE CA . 50359 1 148 . 1 . 1 40 40 ILE CB C 13 38.261 0.002 . 1 . . 382 . . 40 ILE CB . 50359 1 149 . 1 . 1 40 40 ILE N N 15 125.540 0.015 . 1 . . 153 . . 40 ILE N . 50359 1 150 . 1 . 1 41 41 LYS H H 1 8.196 0.001 . 1 . . 379 . . 41 LYS H . 50359 1 151 . 1 . 1 41 41 LYS C C 13 178.724 0.01 . 1 . . 428 . . 41 LYS C . 50359 1 152 . 1 . 1 41 41 LYS CA C 13 59.691 0.045 . 1 . . 359 . . 41 LYS CA . 50359 1 153 . 1 . 1 41 41 LYS CB C 13 31.654 0.046 . 1 . . 358 . . 41 LYS CB . 50359 1 154 . 1 . 1 41 41 LYS N N 15 124.387 0.013 . 1 . . 380 . . 41 LYS N . 50359 1 155 . 1 . 1 42 42 GLU H H 1 7.506 0.002 . 1 . . 188 . . 42 GLU H . 50359 1 156 . 1 . 1 42 42 GLU C C 13 175.321 0.004 . 1 . . 429 . . 42 GLU C . 50359 1 157 . 1 . 1 42 42 GLU CA C 13 55.788 0.06 . 1 . . 361 . . 42 GLU CA . 50359 1 158 . 1 . 1 42 42 GLU CB C 13 30.858 0.029 . 1 . . 360 . . 42 GLU CB . 50359 1 159 . 1 . 1 42 42 GLU N N 15 115.139 0.03 . 1 . . 189 . . 42 GLU N . 50359 1 160 . 1 . 1 43 43 GLN H H 1 7.950 0.001 . 1 . . 78 . . 43 GLN H . 50359 1 161 . 1 . 1 43 43 GLN C C 13 173.387 0.017 . 1 . . 430 . . 43 GLN C . 50359 1 162 . 1 . 1 43 43 GLN CA C 13 56.762 0.048 . 1 . . 334 . . 43 GLN CA . 50359 1 163 . 1 . 1 43 43 GLN CB C 13 25.630 0.025 . 1 . . 333 . . 43 GLN CB . 50359 1 164 . 1 . 1 43 43 GLN N N 15 115.517 0.044 . 1 . . 79 . . 43 GLN N . 50359 1 165 . 1 . 1 44 44 LYS H H 1 7.835 0.001 . 1 . . 160 . . 44 LYS H . 50359 1 166 . 1 . 1 44 44 LYS C C 13 175.394 0.008 . 1 . . 431 . . 44 LYS C . 50359 1 167 . 1 . 1 44 44 LYS CA C 13 55.143 0.038 . 1 . . 349 . . 44 LYS CA . 50359 1 168 . 1 . 1 44 44 LYS CB C 13 38.098 0.02 . 1 . . 348 . . 44 LYS CB . 50359 1 169 . 1 . 1 44 44 LYS N N 15 118.691 0.015 . 1 . . 161 . . 44 LYS N . 50359 1 170 . 1 . 1 45 45 VAL H H 1 9.298 0.001 . 1 . . 180 . . 45 VAL H . 50359 1 171 . 1 . 1 45 45 VAL C C 13 173.665 0.006 . 1 . . 432 . . 45 VAL C . 50359 1 172 . 1 . 1 45 45 VAL CA C 13 61.016 0.031 . 1 . . 350 . . 45 VAL CA . 50359 1 173 . 1 . 1 45 45 VAL CB C 13 35.008 0.03 . 1 . . 329 . . 45 VAL CB . 50359 1 174 . 1 . 1 45 45 VAL N N 15 128.965 0.026 . 1 . . 181 . . 45 VAL N . 50359 1 175 . 1 . 1 46 46 THR H H 1 8.913 0.001 . 1 . . 156 . . 46 THR H . 50359 1 176 . 1 . 1 46 46 THR C C 13 174.000 0.006 . 1 . . 433 . . 46 THR C . 50359 1 177 . 1 . 1 46 46 THR CA C 13 62.212 0.061 . 1 . . 343 . . 46 THR CA . 50359 1 178 . 1 . 1 46 46 THR CB C 13 70.055 0.034 . 1 . . 344 . . 46 THR CB . 50359 1 179 . 1 . 1 46 46 THR N N 15 124.575 0.013 . 1 . . 157 . . 46 THR N . 50359 1 180 . 1 . 1 47 47 VAL H H 1 9.597 0.001 . 1 . . 176 . . 47 VAL H . 50359 1 181 . 1 . 1 47 47 VAL C C 13 173.418 0.007 . 1 . . 434 . . 47 VAL C . 50359 1 182 . 1 . 1 47 47 VAL CA C 13 61.729 0.053 . 1 . . 331 . . 47 VAL CA . 50359 1 183 . 1 . 1 47 47 VAL CB C 13 35.035 0.024 . 1 . . 330 . . 47 VAL CB . 50359 1 184 . 1 . 1 47 47 VAL N N 15 127.683 0.009 . 1 . . 177 . . 47 VAL N . 50359 1 185 . 1 . 1 48 48 LYS H H 1 9.010 0.001 . 1 . . 158 . . 48 LYS H . 50359 1 186 . 1 . 1 48 48 LYS C C 13 176.532 0.007 . 1 . . 435 . . 48 LYS C . 50359 1 187 . 1 . 1 48 48 LYS CA C 13 54.252 0.049 . 1 . . 332 . . 48 LYS CA . 50359 1 188 . 1 . 1 48 48 LYS CB C 13 35.582 0.059 . 1 . . 304 . . 48 LYS CB . 50359 1 189 . 1 . 1 48 48 LYS N N 15 126.181 0.013 . 1 . . 159 . . 48 LYS N . 50359 1 190 . 1 . 1 49 49 GLY H H 1 8.754 0.002 . 1 . . 126 . . 49 GLY H . 50359 1 191 . 1 . 1 49 49 GLY C C 13 172.311 0.007 . 1 . . 436 . . 49 GLY C . 50359 1 192 . 1 . 1 49 49 GLY CA C 13 45.462 0.038 . 1 . . 305 . . 49 GLY CA . 50359 1 193 . 1 . 1 49 49 GLY N N 15 108.996 0.04 . 1 . . 127 . . 49 GLY N . 50359 1 194 . 1 . 1 50 50 ASN H H 1 8.717 0.002 . 1 . . 142 . . 50 ASN H . 50359 1 195 . 1 . 1 50 50 ASN C C 13 174.156 0.001 . 1 . . 437 . . 50 ASN C . 50359 1 196 . 1 . 1 50 50 ASN CA C 13 52.045 0.044 . 1 . . 383 . . 50 ASN CA . 50359 1 197 . 1 . 1 50 50 ASN CB C 13 37.164 0.023 . 1 . . 282 . . 50 ASN CB . 50359 1 198 . 1 . 1 50 50 ASN N N 15 124.714 0.023 . 1 . . 143 . . 50 ASN N . 50359 1 199 . 1 . 1 51 51 VAL H H 1 7.243 0.001 . 1 . . 92 . . 51 VAL H . 50359 1 200 . 1 . 1 51 51 VAL C C 13 173.868 0.01 . 1 . . 438 . . 51 VAL C . 50359 1 201 . 1 . 1 51 51 VAL CA C 13 58.085 0.036 . 1 . . 386 . . 51 VAL CA . 50359 1 202 . 1 . 1 51 51 VAL CB C 13 35.296 0.032 . 1 . . 283 . . 51 VAL CB . 50359 1 203 . 1 . 1 51 51 VAL N N 15 111.820 0.018 . 1 . . 93 . . 51 VAL N . 50359 1 204 . 1 . 1 52 52 GLU H H 1 8.351 0.001 . 1 . . 384 . . 52 GLU H . 50359 1 205 . 1 . 1 52 52 GLU C C 13 176.302 0.006 . 1 . . 439 . . 52 GLU C . 50359 1 206 . 1 . 1 52 52 GLU CA C 13 53.167 0.024 . 1 . . 440 . . 52 GLU CA . 50359 1 207 . 1 . 1 52 52 GLU CB C 13 30.203 . . 1 . . 441 . . 52 GLU CB . 50359 1 208 . 1 . 1 52 52 GLU N N 15 121.810 0.014 . 1 . . 385 . . 52 GLU N . 50359 1 209 . 1 . 1 53 53 PRO C C 13 178.057 0.002 . 1 . . 442 . . 53 PRO C . 50359 1 210 . 1 . 1 53 53 PRO CA C 13 66.753 0.04 . 1 . . 306 . . 53 PRO CA . 50359 1 211 . 1 . 1 53 53 PRO CB C 13 32.063 0.032 . 1 . . 307 . . 53 PRO CB . 50359 1 212 . 1 . 1 53 53 PRO CD C 13 50.685 . . 1 . . 553 . . 53 PRO CD . 50359 1 213 . 1 . 1 53 53 PRO N N 15 138.374 0.02 . 1 . . 552 . . 53 PRO N . 50359 1 214 . 1 . 1 54 54 GLU H H 1 9.010 0.001 . 1 . . 128 . . 54 GLU H . 50359 1 215 . 1 . 1 54 54 GLU C C 13 178.695 0.006 . 1 . . 443 . . 54 GLU C . 50359 1 216 . 1 . 1 54 54 GLU CA C 13 59.159 0.052 . 1 . . 298 . . 54 GLU CA . 50359 1 217 . 1 . 1 54 54 GLU CB C 13 29.254 0.022 . 1 . . 297 . . 54 GLU CB . 50359 1 218 . 1 . 1 54 54 GLU N N 15 115.282 0.015 . 1 . . 129 . . 54 GLU N . 50359 1 219 . 1 . 1 55 55 ALA H H 1 7.293 0.001 . 1 . . 116 . . 55 ALA H . 50359 1 220 . 1 . 1 55 55 ALA C C 13 181.417 0.01 . 1 . . 444 . . 55 ALA C . 50359 1 221 . 1 . 1 55 55 ALA CA C 13 54.764 0.044 . 1 . . 287 . . 55 ALA CA . 50359 1 222 . 1 . 1 55 55 ALA CB C 13 18.473 0.019 . 1 . . 288 . . 55 ALA CB . 50359 1 223 . 1 . 1 55 55 ALA N N 15 121.371 0.012 . 1 . . 117 . . 55 ALA N . 50359 1 224 . 1 . 1 56 56 VAL H H 1 7.832 0.002 . 1 . . 100 . . 56 VAL H . 50359 1 225 . 1 . 1 56 56 VAL C C 13 176.852 0.004 . 1 . . 445 . . 56 VAL C . 50359 1 226 . 1 . 1 56 56 VAL CA C 13 66.641 0.035 . 1 . . 289 . . 56 VAL CA . 50359 1 227 . 1 . 1 56 56 VAL CB C 13 31.674 0.033 . 1 . . 373 . . 56 VAL CB . 50359 1 228 . 1 . 1 56 56 VAL N N 15 120.954 0.01 . 1 . . 101 . . 56 VAL N . 50359 1 229 . 1 . 1 57 57 PHE H H 1 8.774 0.002 . 1 . . 202 . . 57 PHE H . 50359 1 230 . 1 . 1 57 57 PHE C C 13 178.773 0.012 . 1 . . 446 . . 57 PHE C . 50359 1 231 . 1 . 1 57 57 PHE CA C 13 61.874 0.051 . 1 . . 375 . . 57 PHE CA . 50359 1 232 . 1 . 1 57 57 PHE CB C 13 39.598 0.047 . 1 . . 374 . . 57 PHE CB . 50359 1 233 . 1 . 1 57 57 PHE N N 15 120.113 0.013 . 1 . . 203 . . 57 PHE N . 50359 1 234 . 1 . 1 58 58 GLN H H 1 8.849 0.001 . 1 . . 194 . . 58 GLN H . 50359 1 235 . 1 . 1 58 58 GLN C C 13 178.244 0.009 . 1 . . 447 . . 58 GLN C . 50359 1 236 . 1 . 1 58 58 GLN CA C 13 58.938 0.045 . 1 . . 366 . . 58 GLN CA . 50359 1 237 . 1 . 1 58 58 GLN CB C 13 28.424 0.02 . 1 . . 365 . . 58 GLN CB . 50359 1 238 . 1 . 1 58 58 GLN N N 15 118.999 0.014 . 1 . . 195 . . 58 GLN N . 50359 1 239 . 1 . 1 59 59 THR H H 1 8.018 0.005 . 1 . . 138 . . 59 THR H . 50359 1 240 . 1 . 1 59 59 THR C C 13 175.986 0.006 . 1 . . 448 . . 59 THR C . 50359 1 241 . 1 . 1 59 59 THR CA C 13 67.237 0.071 . 1 . . 388 . . 59 THR CA . 50359 1 242 . 1 . 1 59 59 THR CB C 13 68.626 0.049 . 1 . . 387 . . 59 THR CB . 50359 1 243 . 1 . 1 59 59 THR N N 15 117.079 0.046 . 1 . . 139 . . 59 THR N . 50359 1 244 . 1 . 1 60 60 VAL H H 1 8.063 0.001 . 1 . . 164 . . 60 VAL H . 50359 1 245 . 1 . 1 60 60 VAL C C 13 178.349 0.013 . 1 . . 449 . . 60 VAL C . 50359 1 246 . 1 . 1 60 60 VAL CA C 13 66.765 0.045 . 1 . . 337 . . 60 VAL CA . 50359 1 247 . 1 . 1 60 60 VAL CB C 13 31.154 0.036 . 1 . . 369 . . 60 VAL CB . 50359 1 248 . 1 . 1 60 60 VAL N N 15 119.194 0.029 . 1 . . 165 . . 60 VAL N . 50359 1 249 . 1 . 1 61 61 SER H H 1 8.659 0.003 . 1 . . 198 . . 61 SER H . 50359 1 250 . 1 . 1 61 61 SER C C 13 177.712 . . 1 . . 562 . . 61 SER C . 50359 1 251 . 1 . 1 61 61 SER CA C 13 62.039 0.043 . 1 . . 370 . . 61 SER CA . 50359 1 252 . 1 . 1 61 61 SER CB C 13 62.744 . . 1 . . 496 . . 61 SER CB . 50359 1 253 . 1 . 1 61 61 SER N N 15 118.139 0.032 . 1 . . 199 . . 61 SER N . 50359 1 254 . 1 . 1 62 62 LYS H H 1 7.686 0.003 . 1 . . 130 . . 62 LYS H . 50359 1 255 . 1 . 1 62 62 LYS C C 13 177.953 0.008 . 1 . . 450 . . 62 LYS C . 50359 1 256 . 1 . 1 62 62 LYS CA C 13 58.509 0.035 . 1 . . 316 . . 62 LYS CA . 50359 1 257 . 1 . 1 62 62 LYS CB C 13 32.107 0.023 . 1 . . 315 . . 62 LYS CB . 50359 1 258 . 1 . 1 62 62 LYS N N 15 121.231 0.014 . 1 . . 131 . . 62 LYS N . 50359 1 259 . 1 . 1 63 63 THR H H 1 7.707 0.002 . 1 . . 140 . . 63 THR H . 50359 1 260 . 1 . 1 63 63 THR C C 13 176.380 0.006 . 1 . . 451 . . 63 THR C . 50359 1 261 . 1 . 1 63 63 THR CA C 13 63.851 0.036 . 1 . . 317 . . 63 THR CA . 50359 1 262 . 1 . 1 63 63 THR CB C 13 71.099 0.036 . 1 . . 351 . . 63 THR CB . 50359 1 263 . 1 . 1 63 63 THR N N 15 108.588 0.034 . 1 . . 141 . . 63 THR N . 50359 1 264 . 1 . 1 64 64 GLY H H 1 8.016 0.003 . 1 . . 182 . . 64 GLY H . 50359 1 265 . 1 . 1 64 64 GLY C C 13 174.082 0.02 . 1 . . 452 . . 64 GLY C . 50359 1 266 . 1 . 1 64 64 GLY CA C 13 44.982 0.034 . 1 . . 279 . . 64 GLY CA . 50359 1 267 . 1 . 1 64 64 GLY N N 15 108.603 0.042 . 1 . . 183 . . 64 GLY N . 50359 1 268 . 1 . 1 65 65 LYS H H 1 7.336 0.001 . 1 . . 88 . . 65 LYS H . 50359 1 269 . 1 . 1 65 65 LYS C C 13 177.577 0.015 . 1 . . 453 . . 65 LYS C . 50359 1 270 . 1 . 1 65 65 LYS CA C 13 53.638 0.038 . 1 . . 280 . . 65 LYS CA . 50359 1 271 . 1 . 1 65 65 LYS CB C 13 31.303 0.066 . 1 . . 362 . . 65 LYS CB . 50359 1 272 . 1 . 1 65 65 LYS N N 15 118.895 0.011 . 1 . . 89 . . 65 LYS N . 50359 1 273 . 1 . 1 66 66 LYS H H 1 9.256 0.001 . 1 . . 192 . . 66 LYS H . 50359 1 274 . 1 . 1 66 66 LYS C C 13 175.894 0.007 . 1 . . 454 . . 66 LYS C . 50359 1 275 . 1 . 1 66 66 LYS CA C 13 57.910 0.051 . 1 . . 364 . . 66 LYS CA . 50359 1 276 . 1 . 1 66 66 LYS CB C 13 31.689 0.069 . 1 . . 363 . . 66 LYS CB . 50359 1 277 . 1 . 1 66 66 LYS N N 15 127.724 0.016 . 1 . . 193 . . 66 LYS N . 50359 1 278 . 1 . 1 67 67 THR H H 1 8.429 0.003 . 1 . . 389 . . 67 THR H . 50359 1 279 . 1 . 1 67 67 THR C C 13 172.631 0.013 . 1 . . 455 . . 67 THR C . 50359 1 280 . 1 . 1 67 67 THR CA C 13 63.245 0.058 . 1 . . 391 . . 67 THR CA . 50359 1 281 . 1 . 1 67 67 THR CB C 13 71.319 0.047 . 1 . . 392 . . 67 THR CB . 50359 1 282 . 1 . 1 67 67 THR N N 15 125.448 0.023 . 1 . . 390 . . 67 THR N . 50359 1 283 . 1 . 1 68 68 SER H H 1 9.071 0.002 . 1 . . 104 . . 68 SER H . 50359 1 284 . 1 . 1 68 68 SER C C 13 174.074 0.008 . 1 . . 456 . . 68 SER C . 50359 1 285 . 1 . 1 68 68 SER CA C 13 56.967 0.052 . 1 . . 312 . . 68 SER CA . 50359 1 286 . 1 . 1 68 68 SER CB C 13 66.183 0.019 . 1 . . 290 . . 68 SER CB . 50359 1 287 . 1 . 1 68 68 SER N N 15 119.268 0.02 . 1 . . 105 . . 68 SER N . 50359 1 288 . 1 . 1 69 69 TYR H H 1 8.956 0.001 . 1 . . 136 . . 69 TYR H . 50359 1 289 . 1 . 1 69 69 TYR C C 13 176.788 0.007 . 1 . . 457 . . 69 TYR C . 50359 1 290 . 1 . 1 69 69 TYR CA C 13 60.681 0.016 . 1 . . 314 . . 69 TYR CA . 50359 1 291 . 1 . 1 69 69 TYR CB C 13 38.034 0.01 . 1 . . 313 . . 69 TYR CB . 50359 1 292 . 1 . 1 69 69 TYR N N 15 121.473 0.014 . 1 . . 137 . . 69 TYR N . 50359 1 293 . 1 . 1 70 70 TRP H H 1 8.870 0.002 . 1 . . 132 . . 70 TRP H . 50359 1 294 . 1 . 1 70 70 TRP HE1 H 1 10.207 . . 1 . . 170 . . 70 TRP HE1 . 50359 1 295 . 1 . 1 70 70 TRP C C 13 174.630 0.009 . 1 . . 458 . . 70 TRP C . 50359 1 296 . 1 . 1 70 70 TRP CA C 13 55.859 0.038 . 1 . . 393 . . 70 TRP CA . 50359 1 297 . 1 . 1 70 70 TRP CB C 13 29.819 . . 1 . . 308 . . 70 TRP CB . 50359 1 298 . 1 . 1 70 70 TRP N N 15 127.137 0.01 . 1 . . 133 . . 70 TRP N . 50359 1 299 . 1 . 1 70 70 TRP NE1 N 15 129.662 . . 1 . . 171 . . 70 TRP NE1 . 50359 1 300 . 1 . 1 71 71 PRO C C 13 176.103 0.001 . 1 . . 459 . . 71 PRO C . 50359 1 301 . 1 . 1 71 71 PRO CA C 13 63.059 0.066 . 1 . . 398 . . 71 PRO CA . 50359 1 302 . 1 . 1 71 71 PRO CB C 13 31.497 0.017 . 1 . . 397 . . 71 PRO CB . 50359 1 303 . 1 . 1 71 71 PRO CD C 13 50.072 . . 1 . . 555 . . 71 PRO CD . 50359 1 304 . 1 . 1 71 71 PRO N N 15 142.156 0.006 . 1 . . 554 . . 71 PRO N . 50359 1 305 . 1 . 1 72 72 VAL H H 1 8.117 0.001 . 1 . . 90 . . 72 VAL H . 50359 1 306 . 1 . 1 72 72 VAL C C 13 176.499 0.012 . 1 . . 460 . . 72 VAL C . 50359 1 307 . 1 . 1 72 72 VAL CA C 13 62.456 0.057 . 1 . . 281 . . 72 VAL CA . 50359 1 308 . 1 . 1 72 72 VAL CB C 13 32.806 0.034 . 1 . . 367 . . 72 VAL CB . 50359 1 309 . 1 . 1 72 72 VAL N N 15 121.155 0.011 . 1 . . 91 . . 72 VAL N . 50359 1 310 . 1 . 1 73 73 GLU H H 1 8.532 0.003 . 1 . . 196 . . 73 GLU H . 50359 1 311 . 1 . 1 73 73 GLU C C 13 176.116 0.009 . 1 . . 461 . . 73 GLU C . 50359 1 312 . 1 . 1 73 73 GLU CA C 13 56.378 0.044 . 1 . . 223 . . 73 GLU CA . 50359 1 313 . 1 . 1 73 73 GLU CB C 13 30.328 0.03 . 1 . . 368 . . 73 GLU CB . 50359 1 314 . 1 . 1 73 73 GLU N N 15 124.590 0.037 . 1 . . 197 . . 73 GLU N . 50359 1 315 . 1 . 1 74 74 ALA H H 1 8.361 0.003 . 1 . . 21 . . 74 ALA H . 50359 1 316 . 1 . 1 74 74 ALA C C 13 177.686 0.0 . 1 . . 462 . . 74 ALA C . 50359 1 317 . 1 . 1 74 74 ALA CA C 13 52.394 0.079 . 1 . . 225 . . 74 ALA CA . 50359 1 318 . 1 . 1 74 74 ALA CB C 13 19.307 . . 1 . . 224 . . 74 ALA CB . 50359 1 319 . 1 . 1 74 74 ALA N N 15 125.375 0.047 . 1 . . 22 . . 74 ALA N . 50359 1 320 . 1 . 1 75 75 GLU H H 1 8.392 0.007 . 1 . . 33 . . 75 GLU H . 50359 1 321 . 1 . 1 75 75 GLU C C 13 176.070 0.017 . 1 . . 478 . . 75 GLU C . 50359 1 322 . 1 . 1 75 75 GLU CA C 13 56.319 0.04 . 1 . . 268 . . 75 GLU CA . 50359 1 323 . 1 . 1 75 75 GLU CB C 13 30.405 0.02 . 1 . . 267 . . 75 GLU CB . 50359 1 324 . 1 . 1 75 75 GLU N N 15 120.465 0.05 . 1 . . 34 . . 75 GLU N . 50359 1 325 . 1 . 1 76 76 ALA H H 1 8.294 0.003 . 1 . . 65 . . 76 ALA H . 50359 1 326 . 1 . 1 76 76 ALA C C 13 177.117 0.005 . 1 . . 476 . . 76 ALA C . 50359 1 327 . 1 . 1 76 76 ALA CA C 13 52.237 0.038 . 1 . . 270 . . 76 ALA CA . 50359 1 328 . 1 . 1 76 76 ALA CB C 13 19.478 0.016 . 1 . . 269 . . 76 ALA CB . 50359 1 329 . 1 . 1 76 76 ALA N N 15 125.194 0.012 . 1 . . 66 . . 76 ALA N . 50359 1 330 . 1 . 1 77 77 GLU H H 1 8.326 0.011 . 1 . . 55 . . 77 GLU H . 50359 1 331 . 1 . 1 77 77 GLU C C 13 174.546 0.007 . 1 . . 477 . . 77 GLU C . 50359 1 332 . 1 . 1 77 77 GLU CA C 13 52.238 0.059 . 1 . . 551 . . 77 GLU CA . 50359 1 333 . 1 . 1 77 77 GLU CB C 13 29.760 . . 1 . . 259 . . 77 GLU CB . 50359 1 334 . 1 . 1 77 77 GLU N N 15 121.572 0.084 . 1 . . 56 . . 77 GLU N . 50359 1 335 . 1 . 1 78 78 PRO C C 13 176.813 0.0 . 1 . . 498 . . 78 PRO C . 50359 1 336 . 1 . 1 78 78 PRO CA C 13 63.087 0.07 . 1 . . 213 . . 78 PRO CA . 50359 1 337 . 1 . 1 78 78 PRO CB C 13 32.053 0.028 . 1 . . 212 . . 78 PRO CB . 50359 1 338 . 1 . 1 78 78 PRO CD C 13 50.628 . . 1 . . 561 . . 78 PRO CD . 50359 1 339 . 1 . 1 78 78 PRO N N 15 136.861 0.006 . 1 . . 560 . . 78 PRO N . 50359 1 340 . 1 . 1 79 79 LYS H H 1 8.431 0.002 . 1 . . 11 . . 79 LYS H . 50359 1 341 . 1 . 1 79 79 LYS C C 13 176.305 0.005 . 1 . . 497 . . 79 LYS C . 50359 1 342 . 1 . 1 79 79 LYS CA C 13 55.889 0.027 . 1 . . 215 . . 79 LYS CA . 50359 1 343 . 1 . 1 79 79 LYS CB C 13 33.195 . . 1 . . 214 . . 79 LYS CB . 50359 1 344 . 1 . 1 79 79 LYS N N 15 122.289 0.007 . 1 . . 12 . . 79 LYS N . 50359 1 345 . 1 . 1 80 80 ALA H H 1 8.408 0.002 . 1 . . 94 . . 80 ALA H . 50359 1 346 . 1 . 1 80 80 ALA C C 13 177.671 0.008 . 1 . . 499 . . 80 ALA C . 50359 1 347 . 1 . 1 80 80 ALA CA C 13 52.395 0.047 . 1 . . 484 . . 80 ALA CA . 50359 1 348 . 1 . 1 80 80 ALA CB C 13 19.306 0.031 . 1 . . 485 . . 80 ALA CB . 50359 1 349 . 1 . 1 80 80 ALA N N 15 126.279 0.021 . 1 . . 95 . . 80 ALA N . 50359 1 350 . 1 . 1 81 81 GLU H H 1 8.395 0.003 . 1 . . 17 . . 81 GLU H . 50359 1 351 . 1 . 1 81 81 GLU C C 13 176.002 . . 1 . . 500 . . 81 GLU C . 50359 1 352 . 1 . 1 81 81 GLU CA C 13 56.304 . . 1 . . 501 . . 81 GLU CA . 50359 1 353 . 1 . 1 81 81 GLU CB C 13 30.373 . . 1 . . 483 . . 81 GLU CB . 50359 1 354 . 1 . 1 81 81 GLU N N 15 120.575 0.054 . 1 . . 18 . . 81 GLU N . 50359 1 355 . 1 . 1 82 82 ALA H H 1 8.291 0.008 . 1 . . 541 . . 82 ALA H . 50359 1 356 . 1 . 1 82 82 ALA C C 13 177.395 . . 1 . . 550 . . 82 ALA C . 50359 1 357 . 1 . 1 82 82 ALA CA C 13 52.206 . . 1 . . 548 . . 82 ALA CA . 50359 1 358 . 1 . 1 82 82 ALA CB C 13 19.422 0.005 . 1 . . 547 . . 82 ALA CB . 50359 1 359 . 1 . 1 82 82 ALA N N 15 125.242 0.004 . 1 . . 542 . . 82 ALA N . 50359 1 360 . 1 . 1 83 83 ASP H H 1 8.332 0.011 . 1 . . 543 . . 83 ASP H . 50359 1 361 . 1 . 1 83 83 ASP C C 13 174.435 . . 1 . . 546 . . 83 ASP C . 50359 1 362 . 1 . 1 83 83 ASP CA C 13 52.232 . . 1 . . 549 . . 83 ASP CA . 50359 1 363 . 1 . 1 83 83 ASP CB C 13 40.885 . . 1 . . 545 . . 83 ASP CB . 50359 1 364 . 1 . 1 83 83 ASP N N 15 121.552 0.08 . 1 . . 544 . . 83 ASP N . 50359 1 365 . 1 . 1 84 84 PRO C C 13 176.950 0.0 . 1 . . 75 . . 84 PRO C . 50359 1 366 . 1 . 1 84 84 PRO CA C 13 63.252 0.024 . 1 . . 235 . . 84 PRO CA . 50359 1 367 . 1 . 1 84 84 PRO CB C 13 32.154 . . 1 . . 236 . . 84 PRO CB . 50359 1 368 . 1 . 1 85 85 LYS H H 1 8.440 0.002 . 1 . . 31 . . 85 LYS H . 50359 1 369 . 1 . 1 85 85 LYS C C 13 176.629 0.003 . 1 . . 76 . . 85 LYS C . 50359 1 370 . 1 . 1 85 85 LYS CA C 13 56.263 0.024 . 1 . . 320 . . 85 LYS CA . 50359 1 371 . 1 . 1 85 85 LYS CB C 13 32.643 0.001 . 1 . . 468 . . 85 LYS CB . 50359 1 372 . 1 . 1 85 85 LYS N N 15 121.327 0.015 . 1 . . 32 . . 85 LYS N . 50359 1 373 . 1 . 1 86 86 VAL H H 1 8.080 0.003 . 1 . . 148 . . 86 VAL H . 50359 1 374 . 1 . 1 86 86 VAL C C 13 176.051 0.007 . 1 . . 464 . . 86 VAL C . 50359 1 375 . 1 . 1 86 86 VAL CA C 13 62.182 0.026 . 1 . . 322 . . 86 VAL CA . 50359 1 376 . 1 . 1 86 86 VAL CB C 13 32.832 0.029 . 1 . . 321 . . 86 VAL CB . 50359 1 377 . 1 . 1 86 86 VAL N N 15 121.680 0.013 . 1 . . 149 . . 86 VAL N . 50359 1 378 . 1 . 1 87 87 GLU H H 1 8.512 0.002 . 1 . . 51 . . 87 GLU H . 50359 1 379 . 1 . 1 87 87 GLU C C 13 176.405 0.004 . 1 . . 465 . . 87 GLU C . 50359 1 380 . 1 . 1 87 87 GLU CA C 13 56.359 0.029 . 1 . . 206 . . 87 GLU CA . 50359 1 381 . 1 . 1 87 87 GLU CB C 13 30.506 0.025 . 1 . . 256 . . 87 GLU CB . 50359 1 382 . 1 . 1 87 87 GLU N N 15 125.209 0.008 . 1 . . 52 . . 87 GLU N . 50359 1 383 . 1 . 1 88 88 THR H H 1 8.288 0.002 . 1 . . 3 . . 88 THR H . 50359 1 384 . 1 . 1 88 88 THR C C 13 174.385 0.003 . 1 . . 466 . . 88 THR C . 50359 1 385 . 1 . 1 88 88 THR CA C 13 61.923 0.033 . 1 . . 207 . . 88 THR CA . 50359 1 386 . 1 . 1 88 88 THR CB C 13 69.896 0.023 . 1 . . 272 . . 88 THR CB . 50359 1 387 . 1 . 1 88 88 THR N N 15 116.890 0.02 . 1 . . 4 . . 88 THR N . 50359 1 388 . 1 . 1 89 89 VAL H H 1 8.315 0.001 . 1 . . 69 . . 89 VAL H . 50359 1 389 . 1 . 1 89 89 VAL C C 13 176.195 0.004 . 1 . . 467 . . 89 VAL C . 50359 1 390 . 1 . 1 89 89 VAL CA C 13 62.238 0.044 . 1 . . 233 . . 89 VAL CA . 50359 1 391 . 1 . 1 89 89 VAL CB C 13 32.821 0.031 . 1 . . 273 . . 89 VAL CB . 50359 1 392 . 1 . 1 89 89 VAL N N 15 123.659 0.021 . 1 . . 70 . . 89 VAL N . 50359 1 393 . 1 . 1 90 90 THR H H 1 8.317 0.001 . 1 . . 29 . . 90 THR H . 50359 1 394 . 1 . 1 90 90 THR C C 13 174.325 0.014 . 1 . . 502 . . 90 THR C . 50359 1 395 . 1 . 1 90 90 THR CA C 13 61.889 0.053 . 1 . . 208 . . 90 THR CA . 50359 1 396 . 1 . 1 90 90 THR CB C 13 69.866 0.037 . 1 . . 234 . . 90 THR CB . 50359 1 397 . 1 . 1 90 90 THR N N 15 119.097 0.017 . 1 . . 30 . . 90 THR N . 50359 1 398 . 1 . 1 91 91 GLU H H 1 8.469 0.002 . 1 . . 5 . . 91 GLU H . 50359 1 399 . 1 . 1 91 91 GLU C C 13 176.356 0.005 . 1 . . 503 . . 91 GLU C . 50359 1 400 . 1 . 1 91 91 GLU CA C 13 56.429 0.012 . 1 . . 253 . . 91 GLU CA . 50359 1 401 . 1 . 1 91 91 GLU CB C 13 30.571 0.025 . 1 . . 463 . . 91 GLU CB . 50359 1 402 . 1 . 1 91 91 GLU N N 15 124.228 0.025 . 1 . . 6 . . 91 GLU N . 50359 1 403 . 1 . 1 92 92 THR H H 1 8.329 0.001 . 1 . . 49 . . 92 THR H . 50359 1 404 . 1 . 1 92 92 THR C C 13 174.369 0.002 . 1 . . 504 . . 92 THR C . 50359 1 405 . 1 . 1 92 92 THR CA C 13 61.991 . . 1 . . 255 . . 92 THR CA . 50359 1 406 . 1 . 1 92 92 THR CB C 13 69.842 0.03 . 1 . . 254 . . 92 THR CB . 50359 1 407 . 1 . 1 92 92 THR N N 15 117.098 0.012 . 1 . . 50 . . 92 THR N . 50359 1 408 . 1 . 1 93 93 LYS H H 1 8.492 0.002 . 1 . . 59 . . 93 LYS H . 50359 1 409 . 1 . 1 93 93 LYS C C 13 176.606 0.029 . 1 . . 505 . . 93 LYS C . 50359 1 410 . 1 . 1 93 93 LYS CA C 13 56.190 0.02 . 1 . . 209 . . 93 LYS CA . 50359 1 411 . 1 . 1 93 93 LYS CB C 13 33.158 0.054 . 1 . . 210 . . 93 LYS CB . 50359 1 412 . 1 . 1 93 93 LYS N N 15 124.913 0.015 . 1 . . 60 . . 93 LYS N . 50359 1 413 . 1 . 1 94 94 THR H H 1 8.322 0.001 . 1 . . 7 . . 94 THR H . 50359 1 414 . 1 . 1 94 94 THR C C 13 174.740 0.006 . 1 . . 506 . . 94 THR C . 50359 1 415 . 1 . 1 94 94 THR CA C 13 61.897 0.032 . 1 . . 211 . . 94 THR CA . 50359 1 416 . 1 . 1 94 94 THR CB C 13 69.952 0.025 . 1 . . 240 . . 94 THR CB . 50359 1 417 . 1 . 1 94 94 THR N N 15 116.237 0.008 . 1 . . 8 . . 94 THR N . 50359 1 418 . 1 . 1 95 95 GLU H H 1 8.522 0.002 . 1 . . 37 . . 95 GLU H . 50359 1 419 . 1 . 1 95 95 GLU C C 13 176.387 0.002 . 1 . . 507 . . 95 GLU C . 50359 1 420 . 1 . 1 95 95 GLU CA C 13 56.741 0.017 . 1 . . 241 . . 95 GLU CA . 50359 1 421 . 1 . 1 95 95 GLU CB C 13 30.232 0.043 . 1 . . 242 . . 95 GLU CB . 50359 1 422 . 1 . 1 95 95 GLU N N 15 123.518 0.012 . 1 . . 38 . . 95 GLU N . 50359 1 423 . 1 . 1 96 96 ALA H H 1 8.339 0.002 . 1 . . 39 . . 96 ALA H . 50359 1 424 . 1 . 1 96 96 ALA C C 13 177.946 0.005 . 1 . . 508 . . 96 ALA C . 50359 1 425 . 1 . 1 96 96 ALA CA C 13 52.708 0.048 . 1 . . 244 . . 96 ALA CA . 50359 1 426 . 1 . 1 96 96 ALA CB C 13 19.294 0.051 . 1 . . 243 . . 96 ALA CB . 50359 1 427 . 1 . 1 96 96 ALA N N 15 124.651 0.017 . 1 . . 40 . . 96 ALA N . 50359 1 428 . 1 . 1 97 97 GLU H H 1 8.322 0.002 . 1 . . 53 . . 97 GLU H . 50359 1 429 . 1 . 1 97 97 GLU C C 13 176.819 0.003 . 1 . . 509 . . 97 GLU C . 50359 1 430 . 1 . 1 97 97 GLU CA C 13 56.672 0.024 . 1 . . 258 . . 97 GLU CA . 50359 1 431 . 1 . 1 97 97 GLU CB C 13 30.443 0.006 . 1 . . 257 . . 97 GLU CB . 50359 1 432 . 1 . 1 97 97 GLU N N 15 119.960 0.024 . 1 . . 54 . . 97 GLU N . 50359 1 433 . 1 . 1 98 98 THR H H 1 8.208 0.001 . 1 . . 13 . . 98 THR H . 50359 1 434 . 1 . 1 98 98 THR C C 13 174.498 0.008 . 1 . . 510 . . 98 THR C . 50359 1 435 . 1 . 1 98 98 THR CA C 13 62.127 . . 1 . . 512 . . 98 THR CA . 50359 1 436 . 1 . 1 98 98 THR CB C 13 69.769 0.03 . 1 . . 511 . . 98 THR CB . 50359 1 437 . 1 . 1 98 98 THR N N 15 116.060 0.015 . 1 . . 14 . . 98 THR N . 50359 1 438 . 1 . 1 99 99 LYS H H 1 8.395 0.001 . 1 . . 15 . . 99 LYS H . 50359 1 439 . 1 . 1 99 99 LYS C C 13 176.612 . . 1 . . 539 . . 99 LYS C . 50359 1 440 . 1 . 1 99 99 LYS CA C 13 56.229 . . 1 . . 540 . . 99 LYS CA . 50359 1 441 . 1 . 1 99 99 LYS CB C 13 32.994 0.03 . 1 . . 216 . . 99 LYS CB . 50359 1 442 . 1 . 1 99 99 LYS N N 15 124.458 0.018 . 1 . . 16 . . 99 LYS N . 50359 1 443 . 1 . 1 100 100 THR H H 1 8.219 0.001 . 1 . . 537 . . 100 THR H . 50359 1 444 . 1 . 1 100 100 THR C C 13 174.426 0.013 . 1 . . 469 . . 100 THR C . 50359 1 445 . 1 . 1 100 100 THR CA C 13 61.869 0.027 . 1 . . 513 . . 100 THR CA . 50359 1 446 . 1 . 1 100 100 THR CB C 13 69.841 . . 1 . . 514 . . 100 THR CB . 50359 1 447 . 1 . 1 100 100 THR N N 15 116.277 0.019 . 1 . . 538 . . 100 THR N . 50359 1 448 . 1 . 1 101 101 GLU H H 1 8.463 0.002 . 1 . . 9 . . 101 GLU H . 50359 1 449 . 1 . 1 101 101 GLU C C 13 175.943 0.009 . 1 . . 470 . . 101 GLU C . 50359 1 450 . 1 . 1 101 101 GLU CA C 13 56.285 0.046 . 1 . . 338 . . 101 GLU CA . 50359 1 451 . 1 . 1 101 101 GLU CB C 13 30.459 0.016 . 1 . . 475 . . 101 GLU CB . 50359 1 452 . 1 . 1 101 101 GLU N N 15 123.825 0.045 . 1 . . 10 . . 101 GLU N . 50359 1 453 . 1 . 1 102 102 ALA H H 1 8.333 0.001 . 1 . . 166 . . 102 ALA H . 50359 1 454 . 1 . 1 102 102 ALA C C 13 177.420 0.019 . 1 . . 471 . . 102 ALA C . 50359 1 455 . 1 . 1 102 102 ALA CA C 13 52.249 0.034 . 1 . . 339 . . 102 ALA CA . 50359 1 456 . 1 . 1 102 102 ALA CB C 13 19.183 0.029 . 1 . . 474 . . 102 ALA CB . 50359 1 457 . 1 . 1 102 102 ALA N N 15 125.765 0.031 . 1 . . 167 . . 102 ALA N . 50359 1 458 . 1 . 1 103 103 LYS H H 1 8.320 0.002 . 1 . . 71 . . 103 LYS H . 50359 1 459 . 1 . 1 103 103 LYS C C 13 176.566 0.011 . 1 . . 515 . . 103 LYS C . 50359 1 460 . 1 . 1 103 103 LYS CA C 13 56.016 0.041 . 1 . . 472 . . 103 LYS CA . 50359 1 461 . 1 . 1 103 103 LYS CB C 13 33.042 0.03 . 1 . . 473 . . 103 LYS CB . 50359 1 462 . 1 . 1 103 103 LYS N N 15 121.625 0.017 . 1 . . 72 . . 103 LYS N . 50359 1 463 . 1 . 1 104 104 VAL H H 1 8.235 0.002 . 1 . . 61 . . 104 VAL H . 50359 1 464 . 1 . 1 104 104 VAL C C 13 175.767 0.013 . 1 . . 516 . . 104 VAL C . 50359 1 465 . 1 . 1 104 104 VAL CA C 13 62.090 0.043 . 1 . . 263 . . 104 VAL CA . 50359 1 466 . 1 . 1 104 104 VAL CB C 13 32.934 0.023 . 1 . . 262 . . 104 VAL CB . 50359 1 467 . 1 . 1 104 104 VAL N N 15 122.028 0.014 . 1 . . 62 . . 104 VAL N . 50359 1 468 . 1 . 1 105 105 ASP H H 1 8.439 0.002 . 1 . . 27 . . 105 ASP H . 50359 1 469 . 1 . 1 105 105 ASP C C 13 175.822 0.026 . 1 . . 517 . . 105 ASP C . 50359 1 470 . 1 . 1 105 105 ASP CA C 13 54.052 0.042 . 1 . . 232 . . 105 ASP CA . 50359 1 471 . 1 . 1 105 105 ASP CB C 13 41.239 0.036 . 1 . . 271 . . 105 ASP CB . 50359 1 472 . 1 . 1 105 105 ASP N N 15 124.600 0.009 . 1 . . 28 . . 105 ASP N . 50359 1 473 . 1 . 1 106 106 ALA H H 1 8.239 0.002 . 1 . . 67 . . 106 ALA H . 50359 1 474 . 1 . 1 106 106 ALA C C 13 177.658 0.016 . 1 . . 482 . . 106 ALA C . 50359 1 475 . 1 . 1 106 106 ALA CA C 13 52.509 0.06 . 1 . . 218 . . 106 ALA CA . 50359 1 476 . 1 . 1 106 106 ALA CB C 13 19.308 0.019 . 1 . . 217 . . 106 ALA CB . 50359 1 477 . 1 . 1 106 106 ALA N N 15 125.158 0.013 . 1 . . 68 . . 106 ALA N . 50359 1 478 . 1 . 1 107 107 LYS H H 1 8.306 0.002 . 1 . . 1 . . 107 LYS H . 50359 1 479 . 1 . 1 107 107 LYS C C 13 176.326 0.008 . 1 . . 481 . . 107 LYS C . 50359 1 480 . 1 . 1 107 107 LYS CA C 13 56.142 0.067 . 1 . . 376 . . 107 LYS CA . 50359 1 481 . 1 . 1 107 107 LYS CB C 13 32.848 0.026 . 1 . . 377 . . 107 LYS CB . 50359 1 482 . 1 . 1 107 107 LYS N N 15 120.566 0.016 . 1 . . 2 . . 107 LYS N . 50359 1 483 . 1 . 1 108 108 ALA H H 1 8.229 0.003 . 1 . . 204 . . 108 ALA H . 50359 1 484 . 1 . 1 108 108 ALA C C 13 177.393 0.002 . 1 . . 518 . . 108 ALA C . 50359 1 485 . 1 . 1 108 108 ALA CA C 13 52.367 0.08 . 1 . . 522 . . 108 ALA CA . 50359 1 486 . 1 . 1 108 108 ALA CB C 13 19.396 . . 1 . . 521 . . 108 ALA CB . 50359 1 487 . 1 . 1 108 108 ALA N N 15 125.128 0.016 . 1 . . 205 . . 108 ALA N . 50359 1 488 . 1 . 1 109 109 ASP H H 1 8.312 0.006 . 1 . . 73 . . 109 ASP H . 50359 1 489 . 1 . 1 109 109 ASP C C 13 176.053 0.025 . 1 . . 520 . . 109 ASP C . 50359 1 490 . 1 . 1 109 109 ASP CA C 13 54.297 0.043 . 1 . . 230 . . 109 ASP CA . 50359 1 491 . 1 . 1 109 109 ASP CB C 13 41.070 0.018 . 1 . . 229 . . 109 ASP CB . 50359 1 492 . 1 . 1 109 109 ASP N N 15 119.966 0.006 . 1 . . 74 . . 109 ASP N . 50359 1 493 . 1 . 1 110 110 VAL H H 1 7.981 0.003 . 1 . . 25 . . 110 VAL H . 50359 1 494 . 1 . 1 110 110 VAL C C 13 175.945 0.042 . 1 . . 519 . . 110 VAL C . 50359 1 495 . 1 . 1 110 110 VAL CA C 13 61.760 0.048 . 1 . . 231 . . 110 VAL CA . 50359 1 496 . 1 . 1 110 110 VAL CB C 13 32.965 0.071 . 1 . . 264 . . 110 VAL CB . 50359 1 497 . 1 . 1 110 110 VAL N N 15 119.071 0.012 . 1 . . 26 . . 110 VAL N . 50359 1 498 . 1 . 1 111 111 GLU H H 1 8.413 0.002 . 1 . . 63 . . 111 GLU H . 50359 1 499 . 1 . 1 111 111 GLU C C 13 174.446 0.003 . 1 . . 523 . . 111 GLU C . 50359 1 500 . 1 . 1 111 111 GLU CA C 13 54.237 0.028 . 1 . . 266 . . 111 GLU CA . 50359 1 501 . 1 . 1 111 111 GLU CB C 13 29.735 . . 1 . . 265 . . 111 GLU CB . 50359 1 502 . 1 . 1 111 111 GLU N N 15 126.059 0.033 . 1 . . 64 . . 111 GLU N . 50359 1 503 . 1 . 1 112 112 PRO C C 13 176.898 0.002 . 1 . . 525 . . 112 PRO C . 50359 1 504 . 1 . 1 112 112 PRO CA C 13 63.063 0.052 . 1 . . 220 . . 112 PRO CA . 50359 1 505 . 1 . 1 112 112 PRO CB C 13 32.084 0.024 . 1 . . 219 . . 112 PRO CB . 50359 1 506 . 1 . 1 112 112 PRO CD C 13 50.636 . . 1 . . 559 . . 112 PRO CD . 50359 1 507 . 1 . 1 112 112 PRO N N 15 137.713 0.005 . 1 . . 558 . . 112 PRO N . 50359 1 508 . 1 . 1 113 113 LYS H H 1 8.398 0.002 . 1 . . 19 . . 113 LYS H . 50359 1 509 . 1 . 1 113 113 LYS C C 13 176.452 0.006 . 1 . . 524 . . 113 LYS C . 50359 1 510 . 1 . 1 113 113 LYS CA C 13 55.883 0.043 . 1 . . 222 . . 113 LYS CA . 50359 1 511 . 1 . 1 113 113 LYS CB C 13 33.131 0.022 . 1 . . 221 . . 113 LYS CB . 50359 1 512 . 1 . 1 113 113 LYS N N 15 121.858 0.019 . 1 . . 20 . . 113 LYS N . 50359 1 513 . 1 . 1 114 114 ALA H H 1 8.365 0.002 . 1 . . 112 . . 114 ALA H . 50359 1 514 . 1 . 1 114 114 ALA C C 13 177.595 0.008 . 1 . . 526 . . 114 ALA C . 50359 1 515 . 1 . 1 114 114 ALA CA C 13 52.400 0.065 . 1 . . 399 . . 114 ALA CA . 50359 1 516 . 1 . 1 114 114 ALA CB C 13 19.189 0.031 . 1 . . 247 . . 114 ALA CB . 50359 1 517 . 1 . 1 114 114 ALA N N 15 126.166 0.008 . 1 . . 113 . . 114 ALA N . 50359 1 518 . 1 . 1 115 115 ALA H H 1 8.341 0.002 . 1 . . 43 . . 115 ALA H . 50359 1 519 . 1 . 1 115 115 ALA C C 13 177.965 0.004 . 1 . . 527 . . 115 ALA C . 50359 1 520 . 1 . 1 115 115 ALA CA C 13 52.581 0.035 . 1 . . 237 . . 115 ALA CA . 50359 1 521 . 1 . 1 115 115 ALA CB C 13 19.278 0.032 . 1 . . 238 . . 115 ALA CB . 50359 1 522 . 1 . 1 115 115 ALA N N 15 123.681 0.013 . 1 . . 44 . . 115 ALA N . 50359 1 523 . 1 . 1 116 116 GLU H H 1 8.356 0.003 . 1 . . 35 . . 116 GLU H . 50359 1 524 . 1 . 1 116 116 GLU C C 13 176.342 0.004 . 1 . . 528 . . 116 GLU C . 50359 1 525 . 1 . 1 116 116 GLU CA C 13 56.516 0.028 . 1 . . 239 . . 116 GLU CA . 50359 1 526 . 1 . 1 116 116 GLU CB C 13 30.274 0.048 . 1 . . 226 . . 116 GLU CB . 50359 1 527 . 1 . 1 116 116 GLU N N 15 120.135 0.044 . 1 . . 36 . . 116 GLU N . 50359 1 528 . 1 . 1 117 117 ALA H H 1 8.268 0.002 . 1 . . 23 . . 117 ALA H . 50359 1 529 . 1 . 1 117 117 ALA C C 13 177.668 0.003 . 1 . . 529 . . 117 ALA C . 50359 1 530 . 1 . 1 117 117 ALA CA C 13 52.513 . . 1 . . 228 . . 117 ALA CA . 50359 1 531 . 1 . 1 117 117 ALA CB C 13 19.318 . . 1 . . 227 . . 117 ALA CB . 50359 1 532 . 1 . 1 117 117 ALA N N 15 124.688 0.029 . 1 . . 24 . . 117 ALA N . 50359 1 533 . 1 . 1 118 118 GLU H H 1 8.352 0.0 . 1 . . 479 . . 118 GLU H . 50359 1 534 . 1 . 1 118 118 GLU C C 13 176.641 0.005 . 1 . . 530 . . 118 GLU C . 50359 1 535 . 1 . 1 118 118 GLU CA C 13 56.576 0.057 . 1 . . 533 . . 118 GLU CA . 50359 1 536 . 1 . 1 118 118 GLU CB C 13 30.452 0.023 . 1 . . 534 . . 118 GLU CB . 50359 1 537 . 1 . 1 118 118 GLU N N 15 120.125 0.03 . 1 . . 480 . . 118 GLU N . 50359 1 538 . 1 . 1 119 119 THR H H 1 8.219 0.004 . 1 . . 41 . . 119 THR H . 50359 1 539 . 1 . 1 119 119 THR C C 13 174.210 0.041 . 1 . . 531 . . 119 THR C . 50359 1 540 . 1 . 1 119 119 THR CA C 13 61.839 0.07 . 1 . . 246 . . 119 THR CA . 50359 1 541 . 1 . 1 119 119 THR CB C 13 69.826 0.038 . 1 . . 245 . . 119 THR CB . 50359 1 542 . 1 . 1 119 119 THR N N 15 116.303 0.062 . 1 . . 42 . . 119 THR N . 50359 1 543 . 1 . 1 120 120 LYS H H 1 8.407 0.002 . 1 . . 174 . . 120 LYS H . 50359 1 544 . 1 . 1 120 120 LYS C C 13 174.313 0.024 . 1 . . 532 . . 120 LYS C . 50359 1 545 . 1 . 1 120 120 LYS CA C 13 54.021 0.051 . 1 . . 535 . . 120 LYS CA . 50359 1 546 . 1 . 1 120 120 LYS CB C 13 32.606 . . 1 . . 536 . . 120 LYS CB . 50359 1 547 . 1 . 1 120 120 LYS N N 15 125.689 0.013 . 1 . . 175 . . 120 LYS N . 50359 1 548 . 1 . 1 121 121 PRO C C 13 176.967 0.01 . 1 . . 488 . . 121 PRO C . 50359 1 549 . 1 . 1 121 121 PRO CA C 13 63.062 0.041 . 1 . . 261 . . 121 PRO CA . 50359 1 550 . 1 . 1 121 121 PRO CB C 13 32.190 0.031 . 1 . . 260 . . 121 PRO CB . 50359 1 551 . 1 . 1 121 121 PRO CD C 13 50.626 . . 1 . . 557 . . 121 PRO CD . 50359 1 552 . 1 . 1 121 121 PRO N N 15 137.072 0.008 . 1 . . 556 . . 121 PRO N . 50359 1 553 . 1 . 1 122 122 SER H H 1 8.474 0.001 . 1 . . 57 . . 122 SER H . 50359 1 554 . 1 . 1 122 122 SER C C 13 173.683 0.001 . 1 . . 487 . . 122 SER C . 50359 1 555 . 1 . 1 122 122 SER CA C 13 58.429 0.034 . 1 . . 77 . . 122 SER CA . 50359 1 556 . 1 . 1 122 122 SER CB C 13 63.868 0.028 . 1 . . 250 . . 122 SER CB . 50359 1 557 . 1 . 1 122 122 SER N N 15 116.820 0.01 . 1 . . 58 . . 122 SER N . 50359 1 558 . 1 . 1 123 123 GLN H H 1 7.979 0.001 . 1 . . 47 . . 123 GLN H . 50359 1 559 . 1 . 1 123 123 GLN C C 13 180.374 0.004 . 1 . . 486 . . 123 GLN C . 50359 1 560 . 1 . 1 123 123 GLN CA C 13 57.308 0.029 . 1 . . 252 . . 123 GLN CA . 50359 1 561 . 1 . 1 123 123 GLN CB C 13 30.489 . . 1 . . 251 . . 123 GLN CB . 50359 1 562 . 1 . 1 123 123 GLN N N 15 126.560 0.014 . 1 . . 48 . . 123 GLN N . 50359 1 stop_ save_