data_51027 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51027 _Entry.Title ; E14Q-EmrE drug free, low pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-23 _Entry.Accession_date 2021-07-23 _Entry.Last_release_date 2021-07-23 _Entry.Original_release_date 2021-07-23 _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 Marco Tonelli . . . . 51027 2 Nathan Thomas . E. . . 51027 3 Peyton Spreacker . J. . 0000-0002-4096-7158 51027 4 Katherine Henzler-Wildman . A. . . 51027 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Nuclear Magnetic Resonance Facility at Madison' . 51027 2 . 'University of Wisconsin - Madison' . 51027 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51027 spectral_peak_list 5 51027 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 291 51027 '15N chemical shifts' 153 51027 '1H chemical shifts' 153 51027 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-12-12 2021-07-23 update BMRB 'update entry citation' 51027 1 . . 2022-06-08 2021-07-23 original author 'original release' 51027 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51024 'S64V-EmrE, drug free, pH 5.0' 51027 BMRB 51025 'S64V-EmrE with harmane, pH 5.6' 51027 BMRB 51026 'S64V-EmrE with TPP, pH 5' 51027 BMRB 51030 'E14Q-EmrE with 16mM TPP, low pH' 51027 BMRB 51031 'E14Q-EmrE with harmane, low pH' 51027 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51027 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36496486 _Citation.DOI 10.1038/s41467-022-35410-2 _Citation.Full_citation . _Citation.Title ; Activating alternative transport modes in a multidrug resistance efflux pump to confer chemical susceptibility ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 7655 _Citation.Page_last 7655 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Peyton Spreacker P. J. . . 51027 1 2 Nathan Thomas N. E. . . 51027 1 3 Will Beeninga W. F. . . 51027 1 4 Merissa Brousseau M. . . . 51027 1 5 Colin Porter C. J. . . 51027 1 6 Kylie Hibbs K. M. . . 51027 1 7 Katherine Henzler-Wildman K. A. . . 51027 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51027 _Assembly.ID 1 _Assembly.Name E14Q-EmrE _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 11910 _Assembly.Enzyme_commission_number . _Assembly.Details 'asymmetric homodimer' _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 'E14Q-EmrE, Chain A' 1 $entity_1 . . yes native no no . . . 51027 1 2 'E14Q-EmrE, Chain B' 1 $entity_1 . . yes native no no . . . 51027 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51027 _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 ; MNPYIYLGGAILAQVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWSGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH ; _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 110 _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 'E14Q mutation of E. coli EmrE' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11910 _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 . MET . 51027 1 2 . ASN . 51027 1 3 . PRO . 51027 1 4 . TYR . 51027 1 5 . ILE . 51027 1 6 . TYR . 51027 1 7 . LEU . 51027 1 8 . GLY . 51027 1 9 . GLY . 51027 1 10 . ALA . 51027 1 11 . ILE . 51027 1 12 . LEU . 51027 1 13 . ALA . 51027 1 14 . GLN . 51027 1 15 . VAL . 51027 1 16 . ILE . 51027 1 17 . GLY . 51027 1 18 . THR . 51027 1 19 . THR . 51027 1 20 . LEU . 51027 1 21 . MET . 51027 1 22 . LYS . 51027 1 23 . PHE . 51027 1 24 . SER . 51027 1 25 . GLU . 51027 1 26 . GLY . 51027 1 27 . PHE . 51027 1 28 . THR . 51027 1 29 . ARG . 51027 1 30 . LEU . 51027 1 31 . TRP . 51027 1 32 . PRO . 51027 1 33 . SER . 51027 1 34 . VAL . 51027 1 35 . GLY . 51027 1 36 . THR . 51027 1 37 . ILE . 51027 1 38 . ILE . 51027 1 39 . CYS . 51027 1 40 . TYR . 51027 1 41 . CYS . 51027 1 42 . ALA . 51027 1 43 . SER . 51027 1 44 . PHE . 51027 1 45 . TRP . 51027 1 46 . LEU . 51027 1 47 . LEU . 51027 1 48 . ALA . 51027 1 49 . GLN . 51027 1 50 . THR . 51027 1 51 . LEU . 51027 1 52 . ALA . 51027 1 53 . TYR . 51027 1 54 . ILE . 51027 1 55 . PRO . 51027 1 56 . THR . 51027 1 57 . GLY . 51027 1 58 . ILE . 51027 1 59 . ALA . 51027 1 60 . TYR . 51027 1 61 . ALA . 51027 1 62 . ILE . 51027 1 63 . TRP . 51027 1 64 . SER . 51027 1 65 . GLY . 51027 1 66 . VAL . 51027 1 67 . GLY . 51027 1 68 . ILE . 51027 1 69 . VAL . 51027 1 70 . LEU . 51027 1 71 . ILE . 51027 1 72 . SER . 51027 1 73 . LEU . 51027 1 74 . LEU . 51027 1 75 . SER . 51027 1 76 . TRP . 51027 1 77 . GLY . 51027 1 78 . PHE . 51027 1 79 . PHE . 51027 1 80 . GLY . 51027 1 81 . GLN . 51027 1 82 . ARG . 51027 1 83 . LEU . 51027 1 84 . ASP . 51027 1 85 . LEU . 51027 1 86 . PRO . 51027 1 87 . ALA . 51027 1 88 . ILE . 51027 1 89 . ILE . 51027 1 90 . GLY . 51027 1 91 . MET . 51027 1 92 . MET . 51027 1 93 . LEU . 51027 1 94 . ILE . 51027 1 95 . CYS . 51027 1 96 . ALA . 51027 1 97 . GLY . 51027 1 98 . VAL . 51027 1 99 . LEU . 51027 1 100 . ILE . 51027 1 101 . ILE . 51027 1 102 . ASN . 51027 1 103 . LEU . 51027 1 104 . LEU . 51027 1 105 . SER . 51027 1 106 . ARG . 51027 1 107 . SER . 51027 1 108 . THR . 51027 1 109 . PRO . 51027 1 110 . HIS . 51027 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 . MET 1 1 51027 1 . ASN 2 2 51027 1 . PRO 3 3 51027 1 . TYR 4 4 51027 1 . ILE 5 5 51027 1 . TYR 6 6 51027 1 . LEU 7 7 51027 1 . GLY 8 8 51027 1 . GLY 9 9 51027 1 . ALA 10 10 51027 1 . ILE 11 11 51027 1 . LEU 12 12 51027 1 . ALA 13 13 51027 1 . GLN 14 14 51027 1 . VAL 15 15 51027 1 . ILE 16 16 51027 1 . GLY 17 17 51027 1 . THR 18 18 51027 1 . THR 19 19 51027 1 . LEU 20 20 51027 1 . MET 21 21 51027 1 . LYS 22 22 51027 1 . PHE 23 23 51027 1 . SER 24 24 51027 1 . GLU 25 25 51027 1 . GLY 26 26 51027 1 . PHE 27 27 51027 1 . THR 28 28 51027 1 . ARG 29 29 51027 1 . LEU 30 30 51027 1 . TRP 31 31 51027 1 . PRO 32 32 51027 1 . SER 33 33 51027 1 . VAL 34 34 51027 1 . GLY 35 35 51027 1 . THR 36 36 51027 1 . ILE 37 37 51027 1 . ILE 38 38 51027 1 . CYS 39 39 51027 1 . TYR 40 40 51027 1 . CYS 41 41 51027 1 . ALA 42 42 51027 1 . SER 43 43 51027 1 . PHE 44 44 51027 1 . TRP 45 45 51027 1 . LEU 46 46 51027 1 . LEU 47 47 51027 1 . ALA 48 48 51027 1 . GLN 49 49 51027 1 . THR 50 50 51027 1 . LEU 51 51 51027 1 . ALA 52 52 51027 1 . TYR 53 53 51027 1 . ILE 54 54 51027 1 . PRO 55 55 51027 1 . THR 56 56 51027 1 . GLY 57 57 51027 1 . ILE 58 58 51027 1 . ALA 59 59 51027 1 . TYR 60 60 51027 1 . ALA 61 61 51027 1 . ILE 62 62 51027 1 . TRP 63 63 51027 1 . SER 64 64 51027 1 . GLY 65 65 51027 1 . VAL 66 66 51027 1 . GLY 67 67 51027 1 . ILE 68 68 51027 1 . VAL 69 69 51027 1 . LEU 70 70 51027 1 . ILE 71 71 51027 1 . SER 72 72 51027 1 . LEU 73 73 51027 1 . LEU 74 74 51027 1 . SER 75 75 51027 1 . TRP 76 76 51027 1 . GLY 77 77 51027 1 . PHE 78 78 51027 1 . PHE 79 79 51027 1 . GLY 80 80 51027 1 . GLN 81 81 51027 1 . ARG 82 82 51027 1 . LEU 83 83 51027 1 . ASP 84 84 51027 1 . LEU 85 85 51027 1 . PRO 86 86 51027 1 . ALA 87 87 51027 1 . ILE 88 88 51027 1 . ILE 89 89 51027 1 . GLY 90 90 51027 1 . MET 91 91 51027 1 . MET 92 92 51027 1 . LEU 93 93 51027 1 . ILE 94 94 51027 1 . CYS 95 95 51027 1 . ALA 96 96 51027 1 . GLY 97 97 51027 1 . VAL 98 98 51027 1 . LEU 99 99 51027 1 . ILE 100 100 51027 1 . ILE 101 101 51027 1 . ASN 102 102 51027 1 . LEU 103 103 51027 1 . LEU 104 104 51027 1 . SER 105 105 51027 1 . ARG 106 106 51027 1 . SER 107 107 51027 1 . THR 108 108 51027 1 . PRO 109 109 51027 1 . HIS 110 110 51027 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 51027 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . EmrE . 51027 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 51027 _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 Gold (DE3)' . plasmid . . pET15b . . . 51027 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51027 _Sample.ID 1 _Sample.Name E14Q-EmrE _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 E14Q-EmrE '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 51027 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 51027 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51027 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51027 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 51027 1 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 51027 1 7 DHPC 'natural abundance' . . . . . . 240 . . mM . . . . 51027 1 8 DMPC 'natural abundance' . . . . . . 80 . . mM . . . . 51027 1 9 DSS 'natural abundance' . . . . . . 1 . . % . . . . 51027 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 51027 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'E14Q-EmrE drug free' _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 51027 1 pH 5.8 . pH 51027 1 pressure 1 . atm 51027 1 temperature 318 . K 51027 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51027 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details 'the CcpNMR assignment and data analysis application.' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51027 1 'spectrum analysis' . 51027 1 'spectrum display' . 51027 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51027 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'NMRPipe spectral processing and analysis tools' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'spectrum processing' . 51027 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 51027 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Fleckveih _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Bruker Avance III HD' _NMR_spectrometer.Model VNMRS/VnmrJ _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51027 _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 . . . . . . . . . . . . . . . . . 51027 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51027 1 3 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51027 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51027 1 5 '3D HNCOCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51027 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 51027 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 1 . . . . . 51027 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 51027 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift _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 2 '3D HNCA' . . . 51027 1 3 '3D HNCACO' . . . 51027 1 4 '3D HNCO' . . . 51027 1 5 '3D HNCOCA' . . . 51027 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 . . 51027 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 3 3 PRO C C 13 177.8906412 0 . . . . . . . 3 PRO C . 51027 1 2 . 1 . 1 3 3 PRO CA C 13 64.45772029 0.009228913314 . . . . . . . 3 PRO CA . 51027 1 3 . 1 . 1 4 4 TYR H H 1 8.189400115 0.006929906629 . . . . . . . 4 TYR H . 51027 1 4 . 1 . 1 4 4 TYR C C 13 178.5352453 0 . . . . . . . 4 TYR C . 51027 1 5 . 1 . 1 4 4 TYR CA C 13 61.58676591 0.07375002649 . . . . . . . 4 TYR CA . 51027 1 6 . 1 . 1 4 4 TYR N N 15 116.6500433 0.1425439616 . . . . . . . 4 TYR N . 51027 1 7 . 1 . 1 5 5 ILE H H 1 7.805391271 0.002714278165 . . . . . . . 5 ILE H . 51027 1 8 . 1 . 1 5 5 ILE C C 13 178.4115739 0 . . . . . . . 5 ILE C . 51027 1 9 . 1 . 1 5 5 ILE CA C 13 64.50069163 0.008275152172 . . . . . . . 5 ILE CA . 51027 1 10 . 1 . 1 5 5 ILE N N 15 120.4618202 0 . . . . . . . 5 ILE N . 51027 1 11 . 1 . 1 6 6 TYR H H 1 7.009416976 0.005729988449 . . . . . . . 6 TYR H . 51027 1 12 . 1 . 1 6 6 TYR C C 13 178.3316765 0 . . . . . . . 6 TYR C . 51027 1 13 . 1 . 1 6 6 TYR CA C 13 61.20714032 0.01924229248 . . . . . . . 6 TYR CA . 51027 1 14 . 1 . 1 6 6 TYR N N 15 119.0546643 0.0382141351 . . . . . . . 6 TYR N . 51027 1 15 . 1 . 1 7 7 LEU H H 1 7.764179184 0.002661458515 . . . . . . . 7 LEU H . 51027 1 16 . 1 . 1 7 7 LEU C C 13 179.0460157 0 . . . . . . . 7 LEU C . 51027 1 17 . 1 . 1 7 7 LEU CA C 13 57.67749092 0.01498419415 . . . . . . . 7 LEU CA . 51027 1 18 . 1 . 1 7 7 LEU N N 15 119.897131 0.01380966104 . . . . . . . 7 LEU N . 51027 1 19 . 1 . 1 8 8 GLY H H 1 8.672670049 0.003073993541 . . . . . . . 8 GLY H . 51027 1 20 . 1 . 1 8 8 GLY C C 13 175.8578236 0 . . . . . . . 8 GLY C . 51027 1 21 . 1 . 1 8 8 GLY CA C 13 47.38390921 0.02042867316 . . . . . . . 8 GLY CA . 51027 1 22 . 1 . 1 8 8 GLY N N 15 106.382173 0.02633542286 . . . . . . . 8 GLY N . 51027 1 23 . 1 . 1 9 9 GLY H H 1 8.772855121 0.001011284576 . . . . . . . 9 GLY H . 51027 1 24 . 1 . 1 9 9 GLY C C 13 174.5539662 0 . . . . . . . 9 GLY C . 51027 1 25 . 1 . 1 9 9 GLY CA C 13 47.73430132 0.003908690292 . . . . . . . 9 GLY CA . 51027 1 26 . 1 . 1 9 9 GLY N N 15 109.4653139 0.1010064886 . . . . . . . 9 GLY N . 51027 1 27 . 1 . 1 10 10 ALA H H 1 8.910771906 0.001673546826 . . . . . . . 10 ALA H . 51027 1 28 . 1 . 1 10 10 ALA CA C 13 55.48797886 0 . . . . . . . 10 ALA CA . 51027 1 29 . 1 . 1 10 10 ALA N N 15 124.601998 0.04377179377 . . . . . . . 10 ALA N . 51027 1 30 . 1 . 1 16 16 ILE C C 13 177.9363256 0 . . . . . . . 16 ILE C . 51027 1 31 . 1 . 1 17 17 GLY H H 1 8.473319681 0.02127884301 . . . . . . . 17 GLY H . 51027 1 32 . 1 . 1 17 17 GLY CA C 13 47.24793162 0 . . . . . . . 17 GLY CA . 51027 1 33 . 1 . 1 17 17 GLY N N 15 108.449879 0.04966236163 . . . . . . . 17 GLY N . 51027 1 34 . 1 . 1 20 20 LEU C C 13 178.7017412 0 . . . . . . . 20 LEU C . 51027 1 35 . 1 . 1 20 20 LEU CA C 13 57.95227883 0 . . . . . . . 20 LEU CA . 51027 1 36 . 1 . 1 21 21 MET H H 1 8.205688521 0.002322904985 . . . . . . . 21 MET H . 51027 1 37 . 1 . 1 21 21 MET C C 13 181.7428919 0 . . . . . . . 21 MET C . 51027 1 38 . 1 . 1 21 21 MET CA C 13 59.39636153 0.000609291542 . . . . . . . 21 MET CA . 51027 1 39 . 1 . 1 21 21 MET N N 15 121.6084244 0.03180613689 . . . . . . . 21 MET N . 51027 1 40 . 1 . 1 22 22 LYS H H 1 7.648847775 0.004311232314 . . . . . . . 22 LYS H . 51027 1 41 . 1 . 1 22 22 LYS C C 13 178.4812871 0 . . . . . . . 22 LYS C . 51027 1 42 . 1 . 1 22 22 LYS CA C 13 59.76426167 0.00771694344 . . . . . . . 22 LYS CA . 51027 1 43 . 1 . 1 22 22 LYS N N 15 124.8944797 0.01277339781 . . . . . . . 22 LYS N . 51027 1 44 . 1 . 1 23 23 PHE H H 1 7.466399221 0.002099126122 . . . . . . . 23 PHE H . 51027 1 45 . 1 . 1 23 23 PHE C C 13 176.2932649 0 . . . . . . . 23 PHE C . 51027 1 46 . 1 . 1 23 23 PHE CA C 13 59.97434176 0.039851781 . . . . . . . 23 PHE CA . 51027 1 47 . 1 . 1 23 23 PHE N N 15 118.792809 0.02748802549 . . . . . . . 23 PHE N . 51027 1 48 . 1 . 1 24 24 SER H H 1 7.976631911 0.002918299943 . . . . . . . 24 SER H . 51027 1 49 . 1 . 1 24 24 SER C C 13 173.7844884 0 . . . . . . . 24 SER C . 51027 1 50 . 1 . 1 24 24 SER CA C 13 60.69257438 0.0058738372 . . . . . . . 24 SER CA . 51027 1 51 . 1 . 1 24 24 SER N N 15 113.8196883 0.007789067474 . . . . . . . 24 SER N . 51027 1 52 . 1 . 1 25 25 GLU H H 1 7.706263434 0.00823121192 . . . . . . . 25 GLU H . 51027 1 53 . 1 . 1 25 25 GLU C C 13 178.069397 0 . . . . . . . 25 GLU C . 51027 1 54 . 1 . 1 25 25 GLU CA C 13 56.08768524 0.05874580046 . . . . . . . 25 GLU CA . 51027 1 55 . 1 . 1 25 25 GLU N N 15 121.1634574 0.1347697434 . . . . . . . 25 GLU N . 51027 1 56 . 1 . 1 26 26 GLY H H 1 9.383047514 0.000992461689 . . . . . . . 26 GLY H . 51027 1 57 . 1 . 1 26 26 GLY C C 13 174.9380057 0 . . . . . . . 26 GLY C . 51027 1 58 . 1 . 1 26 26 GLY CA C 13 46.31452745 0.05481399283 . . . . . . . 26 GLY CA . 51027 1 59 . 1 . 1 26 26 GLY N N 15 112.0544727 0.006902723953 . . . . . . . 26 GLY N . 51027 1 60 . 1 . 1 27 27 PHE H H 1 7.939054873 0.002738210485 . . . . . . . 27 PHE H . 51027 1 61 . 1 . 1 27 27 PHE C C 13 174.3251727 0 . . . . . . . 27 PHE C . 51027 1 62 . 1 . 1 27 27 PHE CA C 13 59.78326676 0.01853285121 . . . . . . . 27 PHE CA . 51027 1 63 . 1 . 1 27 27 PHE N N 15 113.5838814 0.01086947724 . . . . . . . 27 PHE N . 51027 1 64 . 1 . 1 28 28 THR H H 1 7.533788615 0.001230316174 . . . . . . . 28 THR H . 51027 1 65 . 1 . 1 28 28 THR C C 13 175.267347 0 . . . . . . . 28 THR C . 51027 1 66 . 1 . 1 28 28 THR CA C 13 62.14419896 0.06972914133 . . . . . . . 28 THR CA . 51027 1 67 . 1 . 1 28 28 THR N N 15 102.3647073 0.0545758559 . . . . . . . 28 THR N . 51027 1 68 . 1 . 1 29 29 ARG H H 1 7.396522193 0.01514756876 . . . . . . . 29 ARG H . 51027 1 69 . 1 . 1 29 29 ARG C C 13 178.2979295 0 . . . . . . . 29 ARG C . 51027 1 70 . 1 . 1 29 29 ARG CA C 13 54.28829136 0.0009493682923 . . . . . . . 29 ARG CA . 51027 1 71 . 1 . 1 29 29 ARG N N 15 119.7752708 0.06791433253 . . . . . . . 29 ARG N . 51027 1 72 . 1 . 1 30 30 LEU H H 1 9.077958837 0.001413022301 . . . . . . . 30 LEU H . 51027 1 73 . 1 . 1 30 30 LEU C C 13 177.5909388 0 . . . . . . . 30 LEU C . 51027 1 74 . 1 . 1 30 30 LEU CA C 13 60.16782314 0.01934191397 . . . . . . . 30 LEU CA . 51027 1 75 . 1 . 1 30 30 LEU N N 15 131.2203328 0.0007495273439 . . . . . . . 30 LEU N . 51027 1 76 . 1 . 1 31 31 TRP H H 1 9.330593164 0.0029779785 . . . . . . . 31 TRP H . 51027 1 77 . 1 . 1 31 31 TRP CA C 13 61.92215203 0 . . . . . . . 31 TRP CA . 51027 1 78 . 1 . 1 31 31 TRP N N 15 119.1912618 0.01712618911 . . . . . . . 31 TRP N . 51027 1 79 . 1 . 1 32 32 PRO C C 13 179.57835 0 . . . . . . . 32 PRO C . 51027 1 80 . 1 . 1 32 32 PRO CA C 13 65.5997578 0.004551458408 . . . . . . . 32 PRO CA . 51027 1 81 . 1 . 1 33 33 SER H H 1 7.410068959 0.0009188167603 . . . . . . . 33 SER H . 51027 1 82 . 1 . 1 33 33 SER C C 13 175.1161518 0 . . . . . . . 33 SER C . 51027 1 83 . 1 . 1 33 33 SER CA C 13 64.03107359 0.003640772581 . . . . . . . 33 SER CA . 51027 1 84 . 1 . 1 33 33 SER N N 15 115.908552 0.0106233214 . . . . . . . 33 SER N . 51027 1 85 . 1 . 1 34 34 VAL H H 1 8.389270677 0.002671590875 . . . . . . . 34 VAL H . 51027 1 86 . 1 . 1 34 34 VAL C C 13 178.6508137 0 . . . . . . . 34 VAL C . 51027 1 87 . 1 . 1 34 34 VAL CA C 13 66.8107737 0.01464791101 . . . . . . . 34 VAL CA . 51027 1 88 . 1 . 1 34 34 VAL N N 15 122.1155162 0.06847355374 . . . . . . . 34 VAL N . 51027 1 89 . 1 . 1 35 35 GLY H H 1 8.805472643 0.002282487653 . . . . . . . 35 GLY H . 51027 1 90 . 1 . 1 35 35 GLY C C 13 174.8223787 0 . . . . . . . 35 GLY C . 51027 1 91 . 1 . 1 35 35 GLY CA C 13 47.96522036 0.06517116792 . . . . . . . 35 GLY CA . 51027 1 92 . 1 . 1 35 35 GLY N N 15 105.0266758 0.00000134869915 . . . . . . . 35 GLY N . 51027 1 93 . 1 . 1 36 36 THR H H 1 8.232764198 0.00398471827 . . . . . . . 36 THR H . 51027 1 94 . 1 . 1 36 36 THR C C 13 175.5825885 0 . . . . . . . 36 THR C . 51027 1 95 . 1 . 1 36 36 THR CA C 13 68.70927096 0.04330509299 . . . . . . . 36 THR CA . 51027 1 96 . 1 . 1 36 36 THR N N 15 121.12078 0.1307135815 . . . . . . . 36 THR N . 51027 1 97 . 1 . 1 37 37 ILE H H 1 7.476604557 0.001265877869 . . . . . . . 37 ILE H . 51027 1 98 . 1 . 1 37 37 ILE C C 13 178.373717 0 . . . . . . . 37 ILE C . 51027 1 99 . 1 . 1 37 37 ILE CA C 13 65.47458709 0.007045009708 . . . . . . . 37 ILE CA . 51027 1 100 . 1 . 1 37 37 ILE N N 15 119.372649 0.01333770113 . . . . . . . 37 ILE N . 51027 1 101 . 1 . 1 38 38 ILE H H 1 8.29303494 0.002759366083 . . . . . . . 38 ILE H . 51027 1 102 . 1 . 1 38 38 ILE C C 13 177.9124045 0 . . . . . . . 38 ILE C . 51027 1 103 . 1 . 1 38 38 ILE CA C 13 65.69707658 0.02386438399 . . . . . . . 38 ILE CA . 51027 1 104 . 1 . 1 38 38 ILE N N 15 118.7403043 0.02504495571 . . . . . . . 38 ILE N . 51027 1 105 . 1 . 1 39 39 CYS H H 1 8.19524595 0.01271727838 . . . . . . . 39 CYS H . 51027 1 106 . 1 . 1 39 39 CYS C C 13 177.6950616 0 . . . . . . . 39 CYS C . 51027 1 107 . 1 . 1 39 39 CYS CA C 13 65.48555077 0.04513390273 . . . . . . . 39 CYS CA . 51027 1 108 . 1 . 1 39 39 CYS N N 15 116.443031 0.01280986198 . . . . . . . 39 CYS N . 51027 1 109 . 1 . 1 40 40 TYR H H 1 8.522410978 0.007407580561 . . . . . . . 40 TYR H . 51027 1 110 . 1 . 1 40 40 TYR C C 13 178.6881402 0 . . . . . . . 40 TYR C . 51027 1 111 . 1 . 1 40 40 TYR CA C 13 60.01166118 0.006436247775 . . . . . . . 40 TYR CA . 51027 1 112 . 1 . 1 40 40 TYR N N 15 119.1004691 0.02483388077 . . . . . . . 40 TYR N . 51027 1 113 . 1 . 1 41 41 CYS H H 1 8.480033463 0.003739602424 . . . . . . . 41 CYS H . 51027 1 114 . 1 . 1 41 41 CYS C C 13 176.7302931 0 . . . . . . . 41 CYS C . 51027 1 115 . 1 . 1 41 41 CYS CA C 13 65.2163635 0.02213082062 . . . . . . . 41 CYS CA . 51027 1 116 . 1 . 1 41 41 CYS N N 15 117.8688769 0.003731267795 . . . . . . . 41 CYS N . 51027 1 117 . 1 . 1 42 42 ALA H H 1 8.332671717 0.004315568344 . . . . . . . 42 ALA H . 51027 1 118 . 1 . 1 42 42 ALA C C 13 178.7295254 0 . . . . . . . 42 ALA C . 51027 1 119 . 1 . 1 42 42 ALA CA C 13 55.26065497 0.04643741364 . . . . . . . 42 ALA CA . 51027 1 120 . 1 . 1 42 42 ALA N N 15 119.6448325 0.07246962098 . . . . . . . 42 ALA N . 51027 1 121 . 1 . 1 43 43 SER H H 1 8.541740639 0.002732996985 . . . . . . . 43 SER H . 51027 1 122 . 1 . 1 43 43 SER CA C 13 62.57093665 0 . . . . . . . 43 SER CA . 51027 1 123 . 1 . 1 43 43 SER N N 15 112.3502442 0.05170423015 . . . . . . . 43 SER N . 51027 1 124 . 1 . 1 48 48 ALA C C 13 180.2717037 0 . . . . . . . 48 ALA C . 51027 1 125 . 1 . 1 49 49 GLN H H 1 7.396175664 0.001705809047 . . . . . . . 49 GLN H . 51027 1 126 . 1 . 1 49 49 GLN CA C 13 56.85246321 0 . . . . . . . 49 GLN CA . 51027 1 127 . 1 . 1 49 49 GLN N N 15 114.5737467 0.01660320708 . . . . . . . 49 GLN N . 51027 1 128 . 1 . 1 51 51 LEU H H 1 7.265035112 0.002515475743 . . . . . . . 51 LEU H . 51027 1 129 . 1 . 1 51 51 LEU C C 13 177.3613778 0 . . . . . . . 51 LEU C . 51027 1 130 . 1 . 1 51 51 LEU CA C 13 56.06107841 0.03545998103 . . . . . . . 51 LEU CA . 51027 1 131 . 1 . 1 51 51 LEU N N 15 119.8919762 0.03215498179 . . . . . . . 51 LEU N . 51027 1 132 . 1 . 1 52 52 ALA H H 1 7.082161543 0.00389963802 . . . . . . . 52 ALA H . 51027 1 133 . 1 . 1 52 52 ALA C C 13 177.7989306 0 . . . . . . . 52 ALA C . 51027 1 134 . 1 . 1 52 52 ALA CA C 13 53.10147784 0.02485499147 . . . . . . . 52 ALA CA . 51027 1 135 . 1 . 1 52 52 ALA N N 15 118.9638259 0.01721890435 . . . . . . . 52 ALA N . 51027 1 136 . 1 . 1 53 53 TYR H H 1 7.683160405 0.002482746849 . . . . . . . 53 TYR H . 51027 1 137 . 1 . 1 53 53 TYR CA C 13 58.37152223 0 . . . . . . . 53 TYR CA . 51027 1 138 . 1 . 1 53 53 TYR N N 15 113.7222316 0.0537668198 . . . . . . . 53 TYR N . 51027 1 139 . 1 . 1 55 55 PRO C C 13 177.8526986 0 . . . . . . . 55 PRO C . 51027 1 140 . 1 . 1 55 55 PRO CA C 13 62.96760074 0.008474402564 . . . . . . . 55 PRO CA . 51027 1 141 . 1 . 1 56 56 THR H H 1 8.214737223 0.003500317746 . . . . . . . 56 THR H . 51027 1 142 . 1 . 1 56 56 THR C C 13 176.0354071 0 . . . . . . . 56 THR C . 51027 1 143 . 1 . 1 56 56 THR CA C 13 66.13966501 0.01242323555 . . . . . . . 56 THR CA . 51027 1 144 . 1 . 1 56 56 THR N N 15 118.2322708 0.0245282244 . . . . . . . 56 THR N . 51027 1 145 . 1 . 1 57 57 GLY H H 1 8.735195435 0.002352089981 . . . . . . . 57 GLY H . 51027 1 146 . 1 . 1 57 57 GLY C C 13 176.2926068 0 . . . . . . . 57 GLY C . 51027 1 147 . 1 . 1 57 57 GLY CA C 13 47.5884577 0.02496752751 . . . . . . . 57 GLY CA . 51027 1 148 . 1 . 1 57 57 GLY N N 15 107.5243186 0.0284592776 . . . . . . . 57 GLY N . 51027 1 149 . 1 . 1 58 58 ILE H H 1 6.85537337 0.005911229465 . . . . . . . 58 ILE H . 51027 1 150 . 1 . 1 58 58 ILE C C 13 177.2808378 0 . . . . . . . 58 ILE C . 51027 1 151 . 1 . 1 58 58 ILE CA C 13 64.61112573 0.01875230072 . . . . . . . 58 ILE CA . 51027 1 152 . 1 . 1 58 58 ILE N N 15 119.4461674 0.01388257816 . . . . . . . 58 ILE N . 51027 1 153 . 1 . 1 59 59 ALA H H 1 7.926107404 0.004873373856 . . . . . . . 59 ALA H . 51027 1 154 . 1 . 1 59 59 ALA C C 13 179.7834318 0 . . . . . . . 59 ALA C . 51027 1 155 . 1 . 1 59 59 ALA N N 15 121.2065199 0.01300134441 . . . . . . . 59 ALA N . 51027 1 156 . 1 . 1 60 60 TYR H H 1 8.751660295 0.002054336371 . . . . . . . 60 TYR H . 51027 1 157 . 1 . 1 60 60 TYR CA C 13 61.21948914 0.02872650339 . . . . . . . 60 TYR CA . 51027 1 158 . 1 . 1 60 60 TYR N N 15 114.9178073 0.02130517119 . . . . . . . 60 TYR N . 51027 1 159 . 1 . 1 64 64 SER C C 13 177.9554596 0 . . . . . . . 64 SER C . 51027 1 160 . 1 . 1 64 64 SER CA C 13 65.21908476 0 . . . . . . . 64 SER CA . 51027 1 161 . 1 . 1 65 65 GLY H H 1 8.272912485 0.002875777401 . . . . . . . 65 GLY H . 51027 1 162 . 1 . 1 65 65 GLY C C 13 174.8362975 0 . . . . . . . 65 GLY C . 51027 1 163 . 1 . 1 65 65 GLY CA C 13 48.10172499 0.02289462409 . . . . . . . 65 GLY CA . 51027 1 164 . 1 . 1 65 65 GLY N N 15 108.4330902 0.0192428604 . . . . . . . 65 GLY N . 51027 1 165 . 1 . 1 66 66 VAL H H 1 8.908005763 0.00251947427 . . . . . . . 66 VAL H . 51027 1 166 . 1 . 1 66 66 VAL C C 13 178.429972 0 . . . . . . . 66 VAL C . 51027 1 167 . 1 . 1 66 66 VAL CA C 13 66.19403461 0.005616513947 . . . . . . . 66 VAL CA . 51027 1 168 . 1 . 1 66 66 VAL N N 15 119.9652683 0.02131569828 . . . . . . . 66 VAL N . 51027 1 169 . 1 . 1 67 67 GLY H H 1 7.235392474 0.005687893056 . . . . . . . 67 GLY H . 51027 1 170 . 1 . 1 67 67 GLY C C 13 175.0035603 0 . . . . . . . 67 GLY C . 51027 1 171 . 1 . 1 67 67 GLY CA C 13 47.56505831 0.02910814721 . . . . . . . 67 GLY CA . 51027 1 172 . 1 . 1 67 67 GLY N N 15 106.7051694 0.03011655632 . . . . . . . 67 GLY N . 51027 1 173 . 1 . 1 68 68 ILE H H 1 8.278507718 0.003604803223 . . . . . . . 68 ILE H . 51027 1 174 . 1 . 1 68 68 ILE C C 13 179.1815639 0 . . . . . . . 68 ILE C . 51027 1 175 . 1 . 1 68 68 ILE CA C 13 65.92879529 0.01871747026 . . . . . . . 68 ILE CA . 51027 1 176 . 1 . 1 68 68 ILE N N 15 120.08494 0.06287368542 . . . . . . . 68 ILE N . 51027 1 177 . 1 . 1 69 69 VAL H H 1 7.408732602 0.002508207273 . . . . . . . 69 VAL H . 51027 1 178 . 1 . 1 69 69 VAL CA C 13 66.94931286 0 . . . . . . . 69 VAL CA . 51027 1 179 . 1 . 1 69 69 VAL N N 15 119.5281873 0.01857037914 . . . . . . . 69 VAL N . 51027 1 180 . 1 . 1 75 75 SER H H 1 8.191360192 0.003899772312 . . . . . . . 75 SER H . 51027 1 181 . 1 . 1 75 75 SER C C 13 176.8226664 0 . . . . . . . 75 SER C . 51027 1 182 . 1 . 1 75 75 SER CA C 13 62.82713612 0.02382993778 . . . . . . . 75 SER CA . 51027 1 183 . 1 . 1 75 75 SER N N 15 115.1847196 0.07302848188 . . . . . . . 75 SER N . 51027 1 184 . 1 . 1 76 76 TRP H H 1 7.709380298 0.002382528783 . . . . . . . 76 TRP H . 51027 1 185 . 1 . 1 76 76 TRP C C 13 177.8826051 0 . . . . . . . 76 TRP C . 51027 1 186 . 1 . 1 76 76 TRP CA C 13 59.2927417 0.04363341433 . . . . . . . 76 TRP CA . 51027 1 187 . 1 . 1 76 76 TRP N N 15 124.7258301 0.03065721015 . . . . . . . 76 TRP N . 51027 1 188 . 1 . 1 77 77 GLY H H 1 8.182172932 0.003321205951 . . . . . . . 77 GLY H . 51027 1 189 . 1 . 1 77 77 GLY C C 13 173.9328099 0 . . . . . . . 77 GLY C . 51027 1 190 . 1 . 1 77 77 GLY CA C 13 47.25804771 0.09117737274 . . . . . . . 77 GLY CA . 51027 1 191 . 1 . 1 77 77 GLY N N 15 103.8536362 0.07364617916 . . . . . . . 77 GLY N . 51027 1 192 . 1 . 1 78 78 PHE H H 1 8.461413019 0.004361896884 . . . . . . . 78 PHE H . 51027 1 193 . 1 . 1 78 78 PHE C C 13 179.7555248 0 . . . . . . . 78 PHE C . 51027 1 194 . 1 . 1 78 78 PHE CA C 13 58.82431943 0.04094545125 . . . . . . . 78 PHE CA . 51027 1 195 . 1 . 1 78 78 PHE N N 15 114.5968406 0.0363062966 . . . . . . . 78 PHE N . 51027 1 196 . 1 . 1 79 79 PHE H H 1 6.821356022 0.01290564345 . . . . . . . 79 PHE H . 51027 1 197 . 1 . 1 79 79 PHE C C 13 176.8136405 0 . . . . . . . 79 PHE C . 51027 1 198 . 1 . 1 79 79 PHE CA C 13 55.52757825 0.04698835093 . . . . . . . 79 PHE CA . 51027 1 199 . 1 . 1 79 79 PHE N N 15 112.1866998 0.01156639361 . . . . . . . 79 PHE N . 51027 1 200 . 1 . 1 80 80 GLY H H 1 7.435437804 0.006000561477 . . . . . . . 80 GLY H . 51027 1 201 . 1 . 1 80 80 GLY C C 13 175.183668 0 . . . . . . . 80 GLY C . 51027 1 202 . 1 . 1 80 80 GLY CA C 13 46.53789845 0.07188414132 . . . . . . . 80 GLY CA . 51027 1 203 . 1 . 1 80 80 GLY N N 15 108.853879 0.03176301611 . . . . . . . 80 GLY N . 51027 1 204 . 1 . 1 81 81 GLN H H 1 7.676915276 0.00212000141 . . . . . . . 81 GLN H . 51027 1 205 . 1 . 1 81 81 GLN C C 13 174.3493489 0 . . . . . . . 81 GLN C . 51027 1 206 . 1 . 1 81 81 GLN CA C 13 55.3803401 0.02635216878 . . . . . . . 81 GLN CA . 51027 1 207 . 1 . 1 81 81 GLN N N 15 119.4304605 0.0120290869 . . . . . . . 81 GLN N . 51027 1 208 . 1 . 1 82 82 ARG H H 1 7.756771334 0.002319328288 . . . . . . . 82 ARG H . 51027 1 209 . 1 . 1 82 82 ARG C C 13 175.4706587 0 . . . . . . . 82 ARG C . 51027 1 210 . 1 . 1 82 82 ARG CA C 13 55.5581987 0.003080406425 . . . . . . . 82 ARG CA . 51027 1 211 . 1 . 1 82 82 ARG N N 15 125.7300415 0.004524366246 . . . . . . . 82 ARG N . 51027 1 212 . 1 . 1 83 83 LEU H H 1 6.506269165 0.0102585906 . . . . . . . 83 LEU H . 51027 1 213 . 1 . 1 83 83 LEU C C 13 175.231186 0 . . . . . . . 83 LEU C . 51027 1 214 . 1 . 1 83 83 LEU CA C 13 53.006234 0.02964997965 . . . . . . . 83 LEU CA . 51027 1 215 . 1 . 1 83 83 LEU N N 15 122.768995 0.01330924622 . . . . . . . 83 LEU N . 51027 1 216 . 1 . 1 84 84 ASP H H 1 7.484789101 0.004122707756 . . . . . . . 84 ASP H . 51027 1 217 . 1 . 1 84 84 ASP C C 13 175.5682926 0 . . . . . . . 84 ASP C . 51027 1 218 . 1 . 1 84 84 ASP CA C 13 51.26244309 0.07524893202 . . . . . . . 84 ASP CA . 51027 1 219 . 1 . 1 84 84 ASP N N 15 119.0624233 0.01623392597 . . . . . . . 84 ASP N . 51027 1 220 . 1 . 1 85 85 LEU H H 1 8.723542605 0.002011542621 . . . . . . . 85 LEU H . 51027 1 221 . 1 . 1 85 85 LEU CA C 13 59.5179417 0 . . . . . . . 85 LEU CA . 51027 1 222 . 1 . 1 85 85 LEU N N 15 118.4731111 0 . . . . . . . 85 LEU N . 51027 1 223 . 1 . 1 86 86 PRO C C 13 177.9730975 0 . . . . . . . 86 PRO C . 51027 1 224 . 1 . 1 86 86 PRO CA C 13 66.38553702 0.0009844316701 . . . . . . . 86 PRO CA . 51027 1 225 . 1 . 1 87 87 ALA H H 1 7.52782949 0.001019094182 . . . . . . . 87 ALA H . 51027 1 226 . 1 . 1 87 87 ALA C C 13 179.3617721 0 . . . . . . . 87 ALA C . 51027 1 227 . 1 . 1 87 87 ALA CA C 13 55.5235023 0.02305261785 . . . . . . . 87 ALA CA . 51027 1 228 . 1 . 1 87 87 ALA N N 15 117.375709 0.02803202685 . . . . . . . 87 ALA N . 51027 1 229 . 1 . 1 88 88 ILE H H 1 8.300766676 0.002914733803 . . . . . . . 88 ILE H . 51027 1 230 . 1 . 1 88 88 ILE C C 13 178.4243733 0 . . . . . . . 88 ILE C . 51027 1 231 . 1 . 1 88 88 ILE CA C 13 65.56613197 0.02938034188 . . . . . . . 88 ILE CA . 51027 1 232 . 1 . 1 88 88 ILE N N 15 118.369043 0.0321730027 . . . . . . . 88 ILE N . 51027 1 233 . 1 . 1 89 89 ILE H H 1 8.716493459 0.001770041819 . . . . . . . 89 ILE H . 51027 1 234 . 1 . 1 89 89 ILE C C 13 178.5625132 0 . . . . . . . 89 ILE C . 51027 1 235 . 1 . 1 89 89 ILE CA C 13 64.56819298 0.0423083986 . . . . . . . 89 ILE CA . 51027 1 236 . 1 . 1 89 89 ILE N N 15 119.2204926 0.02336368974 . . . . . . . 89 ILE N . 51027 1 237 . 1 . 1 90 90 GLY H H 1 8.827936408 0.002417777763 . . . . . . . 90 GLY H . 51027 1 238 . 1 . 1 90 90 GLY C C 13 175.8191573 0 . . . . . . . 90 GLY C . 51027 1 239 . 1 . 1 90 90 GLY CA C 13 47.74160121 0.05112469935 . . . . . . . 90 GLY CA . 51027 1 240 . 1 . 1 90 90 GLY N N 15 107.3030774 0.1046890762 . . . . . . . 90 GLY N . 51027 1 241 . 1 . 1 91 91 MET H H 1 8.663137861 0.004031447187 . . . . . . . 91 MET H . 51027 1 242 . 1 . 1 91 91 MET C C 13 178.6202898 0 . . . . . . . 91 MET C . 51027 1 243 . 1 . 1 91 91 MET CA C 13 59.57666308 0.0469423362 . . . . . . . 91 MET CA . 51027 1 244 . 1 . 1 91 91 MET N N 15 120.7250895 0.02302262633 . . . . . . . 91 MET N . 51027 1 245 . 1 . 1 92 92 MET H H 1 8.550196008 0.002280513027 . . . . . . . 92 MET H . 51027 1 246 . 1 . 1 92 92 MET CA C 13 59.34789733 0 . . . . . . . 92 MET CA . 51027 1 247 . 1 . 1 92 92 MET N N 15 120.0244576 0.01932321858 . . . . . . . 92 MET N . 51027 1 248 . 1 . 1 101 101 ILE C C 13 177.0320266 0 . . . . . . . 101 ILE C . 51027 1 249 . 1 . 1 102 102 ASN H H 1 7.346041263 0.001442778022 . . . . . . . 102 ASN H . 51027 1 250 . 1 . 1 102 102 ASN C C 13 176.2154848 0 . . . . . . . 102 ASN C . 51027 1 251 . 1 . 1 102 102 ASN CA C 13 56.57977509 0.01520619712 . . . . . . . 102 ASN CA . 51027 1 252 . 1 . 1 102 102 ASN N N 15 114.2264529 0.01752367066 . . . . . . . 102 ASN N . 51027 1 253 . 1 . 1 103 103 LEU H H 1 8.343673804 0.0009889560343 . . . . . . . 103 LEU H . 51027 1 254 . 1 . 1 103 103 LEU C C 13 177.9694261 0 . . . . . . . 103 LEU C . 51027 1 255 . 1 . 1 103 103 LEU CA C 13 56.48513539 0.00396902059 . . . . . . . 103 LEU CA . 51027 1 256 . 1 . 1 103 103 LEU N N 15 115.0516906 0.01695144881 . . . . . . . 103 LEU N . 51027 1 257 . 1 . 1 104 104 LEU H H 1 7.711921281 0.001156803703 . . . . . . . 104 LEU H . 51027 1 258 . 1 . 1 104 104 LEU C C 13 176.9544039 0 . . . . . . . 104 LEU C . 51027 1 259 . 1 . 1 104 104 LEU CA C 13 54.68101169 0.01814244848 . . . . . . . 104 LEU CA . 51027 1 260 . 1 . 1 104 104 LEU N N 15 114.3433835 0.01136918444 . . . . . . . 104 LEU N . 51027 1 261 . 1 . 1 105 105 SER H H 1 7.111909743 0.001154851417 . . . . . . . 105 SER H . 51027 1 262 . 1 . 1 105 105 SER C C 13 175.5510258 0 . . . . . . . 105 SER C . 51027 1 263 . 1 . 1 105 105 SER CA C 13 57.94103206 0.01388217666 . . . . . . . 105 SER CA . 51027 1 264 . 1 . 1 105 105 SER N N 15 112.7666026 0.02342046329 . . . . . . . 105 SER N . 51027 1 265 . 1 . 1 106 106 ARG H H 1 9.236837581 0.003370775278 . . . . . . . 106 ARG H . 51027 1 266 . 1 . 1 106 106 ARG C C 13 176.6872507 0 . . . . . . . 106 ARG C . 51027 1 267 . 1 . 1 106 106 ARG CA C 13 55.56023943 0.01985779956 . . . . . . . 106 ARG CA . 51027 1 268 . 1 . 1 106 106 ARG N N 15 127.0554191 0.003955270382 . . . . . . . 106 ARG N . 51027 1 269 . 1 . 1 107 107 SER H H 1 8.370390822 0.002929309514 . . . . . . . 107 SER H . 51027 1 270 . 1 . 1 107 107 SER C C 13 174.3648609 0 . . . . . . . 107 SER C . 51027 1 271 . 1 . 1 107 107 SER CA C 13 58.60150008 0.005897683705 . . . . . . . 107 SER CA . 51027 1 272 . 1 . 1 107 107 SER N N 15 117.1701774 0.00476012757 . . . . . . . 107 SER N . 51027 1 273 . 1 . 1 108 108 THR H H 1 7.825499479 0.005692511544 . . . . . . . 108 THR H . 51027 1 274 . 1 . 1 108 108 THR CA C 13 59.45104655 0 . . . . . . . 108 THR CA . 51027 1 275 . 1 . 1 108 108 THR N N 15 117.27887 0.01394599212 . . . . . . . 108 THR N . 51027 1 276 . 1 . 1 109 109 PRO C C 13 175.9687682 0 . . . . . . . 109 PRO C . 51027 1 277 . 1 . 1 109 109 PRO CA C 13 63.23495242 0.07519329537 . . . . . . . 109 PRO CA . 51027 1 278 . 1 . 1 110 110 HIS H H 1 7.909139891 0.005121518707 . . . . . . . 110 HIS H . 51027 1 279 . 1 . 1 110 110 HIS CA C 13 56.82502229 0 . . . . . . . 110 HIS CA . 51027 1 280 . 1 . 1 110 110 HIS N N 15 123.5481732 0.01291736171 . . . . . . . 110 HIS N . 51027 1 281 . 2 . 1 2 2 ASN H H 1 8.397317461 0.002851602799 . . . . . . . 2 ASN H . 51027 1 282 . 2 . 1 2 2 ASN N N 15 122.6713713 0.01561547106 . . . . . . . 2 ASN N . 51027 1 283 . 2 . 1 3 3 PRO CA C 13 64.49804435 0.003815039381 . . . . . . . 3 PRO CA . 51027 1 284 . 2 . 1 4 4 TYR H H 1 8.382952965 0.007826090116 . . . . . . . 4 TYR H . 51027 1 285 . 2 . 1 4 4 TYR CA C 13 62.0784225 0.09874701913 . . . . . . . 4 TYR CA . 51027 1 286 . 2 . 1 4 4 TYR N N 15 116.5592958 0.03154890733 . . . . . . . 4 TYR N . 51027 1 287 . 2 . 1 5 5 ILE H H 1 7.790236845 0.00348771641 . . . . . . . 5 ILE H . 51027 1 288 . 2 . 1 5 5 ILE CA C 13 64.51537533 0.01370323694 . . . . . . . 5 ILE CA . 51027 1 289 . 2 . 1 5 5 ILE N N 15 121.2226232 0.02266520883 . . . . . . . 5 ILE N . 51027 1 290 . 2 . 1 6 6 TYR H H 1 6.898968038 0.005239346313 . . . . . . . 6 TYR H . 51027 1 291 . 2 . 1 6 6 TYR CA C 13 61.63025446 0.01900479278 . . . . . . . 6 TYR CA . 51027 1 292 . 2 . 1 6 6 TYR N N 15 118.9758684 0.009336437658 . . . . . . . 6 TYR N . 51027 1 293 . 2 . 1 7 7 LEU H H 1 7.98786929 0.001378234341 . . . . . . . 7 LEU H . 51027 1 294 . 2 . 1 7 7 LEU C C 13 179.0239088 0 . . . . . . . 7 LEU C . 51027 1 295 . 2 . 1 7 7 LEU CA C 13 57.69230958 0.0290492966 . . . . . . . 7 LEU CA . 51027 1 296 . 2 . 1 7 7 LEU N N 15 120.0095399 0.03654917574 . . . . . . . 7 LEU N . 51027 1 297 . 2 . 1 8 8 GLY H H 1 8.747510359 0.003881462407 . . . . . . . 8 GLY H . 51027 1 298 . 2 . 1 8 8 GLY C C 13 175.8117335 0 . . . . . . . 8 GLY C . 51027 1 299 . 2 . 1 8 8 GLY CA C 13 47.38186236 0.0166199401 . . . . . . . 8 GLY CA . 51027 1 300 . 2 . 1 8 8 GLY N N 15 106.4830248 0.006465499297 . . . . . . . 8 GLY N . 51027 1 301 . 2 . 1 9 9 GLY H H 1 8.752791856 0.002672710913 . . . . . . . 9 GLY H . 51027 1 302 . 2 . 1 9 9 GLY CA C 13 47.67788693 0.02374034895 . . . . . . . 9 GLY CA . 51027 1 303 . 2 . 1 9 9 GLY N N 15 109.3645444 0.1024991839 . . . . . . . 9 GLY N . 51027 1 304 . 2 . 1 10 10 ALA H H 1 8.864128292 0.002040178454 . . . . . . . 10 ALA H . 51027 1 305 . 2 . 1 10 10 ALA N N 15 124.8589218 0.009744451338 . . . . . . . 10 ALA N . 51027 1 306 . 2 . 1 11 11 ILE H H 1 8.526379138 0.002012300374 . . . . . . . 11 ILE H . 51027 1 307 . 2 . 1 11 11 ILE N N 15 122.8623518 0.0297977886 . . . . . . . 11 ILE N . 51027 1 308 . 2 . 1 12 12 LEU H H 1 8.330694824 0.002076868707 . . . . . . . 12 LEU H . 51027 1 309 . 2 . 1 12 12 LEU N N 15 120.2030892 0.02198364654 . . . . . . . 12 LEU N . 51027 1 310 . 2 . 1 13 13 ALA H H 1 8.487681177 0.003037793616 . . . . . . . 13 ALA H . 51027 1 311 . 2 . 1 13 13 ALA N N 15 119.1043341 0.01810941393 . . . . . . . 13 ALA N . 51027 1 312 . 2 . 1 16 16 ILE H H 1 8.613000664 0.005186392334 . . . . . . . 16 ILE H . 51027 1 313 . 2 . 1 16 16 ILE C C 13 178.2251704 0 . . . . . . . 16 ILE C . 51027 1 314 . 2 . 1 16 16 ILE CA C 13 64.8352931 0.008657232046 . . . . . . . 16 ILE CA . 51027 1 315 . 2 . 1 16 16 ILE N N 15 122.2991359 0.01308903897 . . . . . . . 16 ILE N . 51027 1 316 . 2 . 1 17 17 GLY H H 1 8.507027178 0.00384048873 . . . . . . . 17 GLY H . 51027 1 317 . 2 . 1 17 17 GLY CA C 13 47.82829342 0 . . . . . . . 17 GLY CA . 51027 1 318 . 2 . 1 17 17 GLY N N 15 108.541661 0.02773906603 . . . . . . . 17 GLY N . 51027 1 319 . 2 . 1 20 20 LEU H H 1 8.309837185 0.002069953485 . . . . . . . 20 LEU H . 51027 1 320 . 2 . 1 20 20 LEU C C 13 179.1722635 0 . . . . . . . 20 LEU C . 51027 1 321 . 2 . 1 20 20 LEU CA C 13 58.14953771 0.01790488909 . . . . . . . 20 LEU CA . 51027 1 322 . 2 . 1 20 20 LEU N N 15 120.8317302 0.0133091146 . . . . . . . 20 LEU N . 51027 1 323 . 2 . 1 21 21 MET H H 1 8.262107109 0.00937721419 . . . . . . . 21 MET H . 51027 1 324 . 2 . 1 21 21 MET C C 13 181.5023453 0 . . . . . . . 21 MET C . 51027 1 325 . 2 . 1 21 21 MET CA C 13 59.3434051 0.003095003839 . . . . . . . 21 MET CA . 51027 1 326 . 2 . 1 21 21 MET N N 15 121.2913791 0.03774803644 . . . . . . . 21 MET N . 51027 1 327 . 2 . 1 22 22 LYS H H 1 7.754886808 0.0008039718152 . . . . . . . 22 LYS H . 51027 1 328 . 2 . 1 22 22 LYS C C 13 178.5223159 0 . . . . . . . 22 LYS C . 51027 1 329 . 2 . 1 22 22 LYS CA C 13 58.81229185 0.05041228226 . . . . . . . 22 LYS CA . 51027 1 330 . 2 . 1 22 22 LYS N N 15 122.3788431 0.0156333647 . . . . . . . 22 LYS N . 51027 1 331 . 2 . 1 23 23 PHE H H 1 7.63635854 0.004961089087 . . . . . . . 23 PHE H . 51027 1 332 . 2 . 1 23 23 PHE C C 13 175.9222495 0 . . . . . . . 23 PHE C . 51027 1 333 . 2 . 1 23 23 PHE CA C 13 58.82458242 0.04531027637 . . . . . . . 23 PHE CA . 51027 1 334 . 2 . 1 23 23 PHE N N 15 117.9682208 0.1724228994 . . . . . . . 23 PHE N . 51027 1 335 . 2 . 1 24 24 SER H H 1 7.916204832 0.006030027297 . . . . . . . 24 SER H . 51027 1 336 . 2 . 1 24 24 SER C C 13 173.9589713 0 . . . . . . . 24 SER C . 51027 1 337 . 2 . 1 24 24 SER CA C 13 60.33788296 0.04258687212 . . . . . . . 24 SER CA . 51027 1 338 . 2 . 1 24 24 SER N N 15 114.9926183 0.0174107785 . . . . . . . 24 SER N . 51027 1 339 . 2 . 1 25 25 GLU H H 1 8.142916952 0.004787906491 . . . . . . . 25 GLU H . 51027 1 340 . 2 . 1 25 25 GLU C C 13 178.1834533 0 . . . . . . . 25 GLU C . 51027 1 341 . 2 . 1 25 25 GLU CA C 13 56.09116227 0.05164399524 . . . . . . . 25 GLU CA . 51027 1 342 . 2 . 1 25 25 GLU N N 15 122.1722603 0.02046383993 . . . . . . . 25 GLU N . 51027 1 343 . 2 . 1 26 26 GLY H H 1 9.143139199 0.003378325317 . . . . . . . 26 GLY H . 51027 1 344 . 2 . 1 26 26 GLY C C 13 174.8946444 0 . . . . . . . 26 GLY C . 51027 1 345 . 2 . 1 26 26 GLY CA C 13 47.10109476 0.02151426315 . . . . . . . 26 GLY CA . 51027 1 346 . 2 . 1 26 26 GLY N N 15 112.9581721 0.01820465448 . . . . . . . 26 GLY N . 51027 1 347 . 2 . 1 27 27 PHE H H 1 7.944265087 0.006594785813 . . . . . . . 27 PHE H . 51027 1 348 . 2 . 1 27 27 PHE C C 13 174.280392 0 . . . . . . . 27 PHE C . 51027 1 349 . 2 . 1 27 27 PHE CA C 13 59.35780571 0.131637953 . . . . . . . 27 PHE CA . 51027 1 350 . 2 . 1 27 27 PHE N N 15 114.0860492 0.02655563003 . . . . . . . 27 PHE N . 51027 1 351 . 2 . 1 28 28 THR H H 1 7.563703545 0.004204678014 . . . . . . . 28 THR H . 51027 1 352 . 2 . 1 28 28 THR C C 13 175.5226087 0 . . . . . . . 28 THR C . 51027 1 353 . 2 . 1 28 28 THR CA C 13 62.22867987 0.03373293639 . . . . . . . 28 THR CA . 51027 1 354 . 2 . 1 28 28 THR N N 15 102.4203078 0.02022486292 . . . . . . . 28 THR N . 51027 1 355 . 2 . 1 29 29 ARG H H 1 7.548127655 0.001780732427 . . . . . . . 29 ARG H . 51027 1 356 . 2 . 1 29 29 ARG C C 13 178.0351422 0 . . . . . . . 29 ARG C . 51027 1 357 . 2 . 1 29 29 ARG CA C 13 54.38405152 0.05462167057 . . . . . . . 29 ARG CA . 51027 1 358 . 2 . 1 29 29 ARG N N 15 120.7286749 0.0262217233 . . . . . . . 29 ARG N . 51027 1 359 . 2 . 1 30 30 LEU H H 1 8.939162778 0.006313655601 . . . . . . . 30 LEU H . 51027 1 360 . 2 . 1 30 30 LEU C C 13 177.6598674 0 . . . . . . . 30 LEU C . 51027 1 361 . 2 . 1 30 30 LEU CA C 13 59.95930574 0.04347777871 . . . . . . . 30 LEU CA . 51027 1 362 . 2 . 1 30 30 LEU N N 15 130.9316864 0.1174735034 . . . . . . . 30 LEU N . 51027 1 363 . 2 . 1 31 31 TRP H H 1 9.205186684 0.002439174692 . . . . . . . 31 TRP H . 51027 1 364 . 2 . 1 31 31 TRP CA C 13 61.94028458 0 . . . . . . . 31 TRP CA . 51027 1 365 . 2 . 1 31 31 TRP N N 15 118.6455474 0.01689997476 . . . . . . . 31 TRP N . 51027 1 366 . 2 . 1 32 32 PRO C C 13 179.3468145 0 . . . . . . . 32 PRO C . 51027 1 367 . 2 . 1 32 32 PRO CA C 13 65.49871244 0.06526344806 . . . . . . . 32 PRO CA . 51027 1 368 . 2 . 1 33 33 SER H H 1 7.276759217 0.002385867092 . . . . . . . 33 SER H . 51027 1 369 . 2 . 1 33 33 SER C C 13 175.3165324 0 . . . . . . . 33 SER C . 51027 1 370 . 2 . 1 33 33 SER CA C 13 63.82200042 0.02981501093 . . . . . . . 33 SER CA . 51027 1 371 . 2 . 1 33 33 SER N N 15 115.5390428 0.01710008619 . . . . . . . 33 SER N . 51027 1 372 . 2 . 1 34 34 VAL H H 1 8.400372511 0.002785056389 . . . . . . . 34 VAL H . 51027 1 373 . 2 . 1 34 34 VAL C C 13 178.6854978 0 . . . . . . . 34 VAL C . 51027 1 374 . 2 . 1 34 34 VAL CA C 13 66.78179042 0.04758046936 . . . . . . . 34 VAL CA . 51027 1 375 . 2 . 1 34 34 VAL N N 15 121.9047026 0.03740724033 . . . . . . . 34 VAL N . 51027 1 376 . 2 . 1 35 35 GLY H H 1 8.806821655 0.002348789275 . . . . . . . 35 GLY H . 51027 1 377 . 2 . 1 35 35 GLY C C 13 174.8447072 0 . . . . . . . 35 GLY C . 51027 1 378 . 2 . 1 35 35 GLY CA C 13 48.01656483 0.02304787559 . . . . . . . 35 GLY CA . 51027 1 379 . 2 . 1 35 35 GLY N N 15 105.4064665 0.08180720014 . . . . . . . 35 GLY N . 51027 1 380 . 2 . 1 36 36 THR H H 1 8.297874582 0.004289746222 . . . . . . . 36 THR H . 51027 1 381 . 2 . 1 36 36 THR C C 13 175.658008 0 . . . . . . . 36 THR C . 51027 1 382 . 2 . 1 36 36 THR CA C 13 68.74206399 0.09681364926 . . . . . . . 36 THR CA . 51027 1 383 . 2 . 1 36 36 THR N N 15 121.1344955 0.01642926579 . . . . . . . 36 THR N . 51027 1 384 . 2 . 1 37 37 ILE H H 1 7.492831635 0.006389429492 . . . . . . . 37 ILE H . 51027 1 385 . 2 . 1 37 37 ILE CA C 13 65.3291662 0 . . . . . . . 37 ILE CA . 51027 1 386 . 2 . 1 37 37 ILE N N 15 119.430855 0.1142253152 . . . . . . . 37 ILE N . 51027 1 387 . 2 . 1 39 39 CYS H H 1 8.293636745 0.002764048202 . . . . . . . 39 CYS H . 51027 1 388 . 2 . 1 39 39 CYS C C 13 177.7490564 0 . . . . . . . 39 CYS C . 51027 1 389 . 2 . 1 39 39 CYS CA C 13 65.49495846 0.04077798902 . . . . . . . 39 CYS CA . 51027 1 390 . 2 . 1 39 39 CYS N N 15 116.7473858 0.00778797926 . . . . . . . 39 CYS N . 51027 1 391 . 2 . 1 40 40 TYR H H 1 8.587112603 0.002607335743 . . . . . . . 40 TYR H . 51027 1 392 . 2 . 1 40 40 TYR C C 13 178.5835784 0 . . . . . . . 40 TYR C . 51027 1 393 . 2 . 1 40 40 TYR CA C 13 60.80882703 0.04301606838 . . . . . . . 40 TYR CA . 51027 1 394 . 2 . 1 40 40 TYR N N 15 119.0620771 0.02447362076 . . . . . . . 40 TYR N . 51027 1 395 . 2 . 1 41 41 CYS H H 1 8.604881791 0.002160481964 . . . . . . . 41 CYS H . 51027 1 396 . 2 . 1 41 41 CYS C C 13 176.7370777 0 . . . . . . . 41 CYS C . 51027 1 397 . 2 . 1 41 41 CYS CA C 13 65.24748851 0.006729094823 . . . . . . . 41 CYS CA . 51027 1 398 . 2 . 1 41 41 CYS N N 15 117.8779836 0.02853557052 . . . . . . . 41 CYS N . 51027 1 399 . 2 . 1 42 42 ALA H H 1 8.369496358 0.001565849418 . . . . . . . 42 ALA H . 51027 1 400 . 2 . 1 42 42 ALA C C 13 178.7310641 0 . . . . . . . 42 ALA C . 51027 1 401 . 2 . 1 42 42 ALA CA C 13 55.12764049 0.03780917858 . . . . . . . 42 ALA CA . 51027 1 402 . 2 . 1 42 42 ALA N N 15 119.9015998 0.1329204249 . . . . . . . 42 ALA N . 51027 1 403 . 2 . 1 43 43 SER H H 1 8.469571386 0.002571534299 . . . . . . . 43 SER H . 51027 1 404 . 2 . 1 43 43 SER C C 13 177.210828 0 . . . . . . . 43 SER C . 51027 1 405 . 2 . 1 43 43 SER CA C 13 63.07047955 0.01124724434 . . . . . . . 43 SER CA . 51027 1 406 . 2 . 1 43 43 SER N N 15 111.9375918 0.02704269046 . . . . . . . 43 SER N . 51027 1 407 . 2 . 1 44 44 PHE H H 1 8.304610069 0.004895269859 . . . . . . . 44 PHE H . 51027 1 408 . 2 . 1 44 44 PHE CA C 13 60.95833177 0 . . . . . . . 44 PHE CA . 51027 1 409 . 2 . 1 44 44 PHE N N 15 115.9525669 0.05601515018 . . . . . . . 44 PHE N . 51027 1 410 . 2 . 1 46 46 LEU C C 13 179.4726373 0 . . . . . . . 46 LEU C . 51027 1 411 . 2 . 1 47 47 LEU H H 1 8.605457605 0.00208018183 . . . . . . . 47 LEU H . 51027 1 412 . 2 . 1 47 47 LEU C C 13 180.0573182 0 . . . . . . . 47 LEU C . 51027 1 413 . 2 . 1 47 47 LEU CA C 13 57.45831512 0.04847778693 . . . . . . . 47 LEU CA . 51027 1 414 . 2 . 1 47 47 LEU N N 15 120.9777733 0.01571322505 . . . . . . . 47 LEU N . 51027 1 415 . 2 . 1 48 48 ALA H H 1 8.744212527 0.002775133408 . . . . . . . 48 ALA H . 51027 1 416 . 2 . 1 48 48 ALA C C 13 180.6608444 0 . . . . . . . 48 ALA C . 51027 1 417 . 2 . 1 48 48 ALA CA C 13 55.01762487 0.05886396098 . . . . . . . 48 ALA CA . 51027 1 418 . 2 . 1 48 48 ALA N N 15 121.4118483 0.01811554306 . . . . . . . 48 ALA N . 51027 1 419 . 2 . 1 49 49 GLN H H 1 7.336471228 0.003472059192 . . . . . . . 49 GLN H . 51027 1 420 . 2 . 1 49 49 GLN C C 13 177.2971368 0 . . . . . . . 49 GLN C . 51027 1 421 . 2 . 1 49 49 GLN CA C 13 56.34402651 0 . . . . . . . 49 GLN CA . 51027 1 422 . 2 . 1 49 49 GLN N N 15 114.7919588 0.01462313987 . . . . . . . 49 GLN N . 51027 1 423 . 2 . 1 50 50 THR H H 1 7.471568582 0.01002185733 . . . . . . . 50 THR H . 51027 1 424 . 2 . 1 50 50 THR C C 13 177.2282076 0 . . . . . . . 50 THR C . 51027 1 425 . 2 . 1 50 50 THR CA C 13 64.4886742 0 . . . . . . . 50 THR CA . 51027 1 426 . 2 . 1 50 50 THR N N 15 107.3406336 0.1467169866 . . . . . . . 50 THR N . 51027 1 427 . 2 . 1 51 51 LEU H H 1 6.871991614 0.001668734924 . . . . . . . 51 LEU H . 51027 1 428 . 2 . 1 51 51 LEU C C 13 177.1510136 0 . . . . . . . 51 LEU C . 51027 1 429 . 2 . 1 51 51 LEU CA C 13 55.82406617 0.03058991142 . . . . . . . 51 LEU CA . 51027 1 430 . 2 . 1 51 51 LEU N N 15 117.9250099 0.03985950052 . . . . . . . 51 LEU N . 51027 1 431 . 2 . 1 52 52 ALA H H 1 7.05922382 0.00395184922 . . . . . . . 52 ALA H . 51027 1 432 . 2 . 1 52 52 ALA C C 13 177.3785077 0 . . . . . . . 52 ALA C . 51027 1 433 . 2 . 1 52 52 ALA CA C 13 52.98215566 0.006479376197 . . . . . . . 52 ALA CA . 51027 1 434 . 2 . 1 52 52 ALA N N 15 120.0351546 0.01961409296 . . . . . . . 52 ALA N . 51027 1 435 . 2 . 1 53 53 TYR H H 1 7.512162532 0.006737971169 . . . . . . . 53 TYR H . 51027 1 436 . 2 . 1 53 53 TYR CA C 13 58.14683411 0 . . . . . . . 53 TYR CA . 51027 1 437 . 2 . 1 53 53 TYR N N 15 113.1554229 0.0344924508 . . . . . . . 53 TYR N . 51027 1 438 . 2 . 1 56 56 THR H H 1 9.146738987 0.00669362476 . . . . . . . 56 THR H . 51027 1 439 . 2 . 1 56 56 THR C C 13 176.2027633 0 . . . . . . . 56 THR C . 51027 1 440 . 2 . 1 56 56 THR N N 15 124.6390559 0.03203400024 . . . . . . . 56 THR N . 51027 1 441 . 2 . 1 57 57 GLY H H 1 10.05937534 0.007904245168 . . . . . . . 57 GLY H . 51027 1 442 . 2 . 1 57 57 GLY C C 13 175.9323522 0 . . . . . . . 57 GLY C . 51027 1 443 . 2 . 1 57 57 GLY CA C 13 46.86505682 0.04149021112 . . . . . . . 57 GLY CA . 51027 1 444 . 2 . 1 57 57 GLY N N 15 107.1639093 0.02138221464 . . . . . . . 57 GLY N . 51027 1 445 . 2 . 1 58 58 ILE H H 1 6.524389724 0.007714466539 . . . . . . . 58 ILE H . 51027 1 446 . 2 . 1 58 58 ILE CA C 13 63.96144971 0 . . . . . . . 58 ILE CA . 51027 1 447 . 2 . 1 58 58 ILE N N 15 118.4010651 0.009322220834 . . . . . . . 58 ILE N . 51027 1 448 . 2 . 1 59 59 ALA H H 1 8.310364327 0 . . . . . . . 59 ALA H . 51027 1 449 . 2 . 1 59 59 ALA C C 13 179.2433963 0 . . . . . . . 59 ALA C . 51027 1 450 . 2 . 1 59 59 ALA CA C 13 55.65495812 0.0940821543 . . . . . . . 59 ALA CA . 51027 1 451 . 2 . 1 59 59 ALA N N 15 121.8239623 0 . . . . . . . 59 ALA N . 51027 1 452 . 2 . 1 60 60 TYR H H 1 8.604554362 0.01458792762 . . . . . . . 60 TYR H . 51027 1 453 . 2 . 1 60 60 TYR CA C 13 62.79039936 0 . . . . . . . 60 TYR CA . 51027 1 454 . 2 . 1 60 60 TYR N N 15 115.9270231 0.04572221853 . . . . . . . 60 TYR N . 51027 1 455 . 2 . 1 65 65 GLY H H 1 8.748110305 0.006358146165 . . . . . . . 65 GLY H . 51027 1 456 . 2 . 1 65 65 GLY C C 13 175.0768123 0 . . . . . . . 65 GLY C . 51027 1 457 . 2 . 1 65 65 GLY CA C 13 47.00625681 0.04427148194 . . . . . . . 65 GLY CA . 51027 1 458 . 2 . 1 65 65 GLY N N 15 107.751179 0.1136230886 . . . . . . . 65 GLY N . 51027 1 459 . 2 . 1 66 66 VAL H H 1 8.943295601 0.00430749006 . . . . . . . 66 VAL H . 51027 1 460 . 2 . 1 66 66 VAL C C 13 178.0221141 0 . . . . . . . 66 VAL C . 51027 1 461 . 2 . 1 66 66 VAL CA C 13 66.42647187 0.05542633866 . . . . . . . 66 VAL CA . 51027 1 462 . 2 . 1 66 66 VAL N N 15 120.2683394 0.006380449236 . . . . . . . 66 VAL N . 51027 1 463 . 2 . 1 67 67 GLY H H 1 7.103744418 0.01729915372 . . . . . . . 67 GLY H . 51027 1 464 . 2 . 1 67 67 GLY CA C 13 47.60880169 0 . . . . . . . 67 GLY CA . 51027 1 465 . 2 . 1 67 67 GLY N N 15 106.0664891 0.1229773789 . . . . . . . 67 GLY N . 51027 1 466 . 2 . 1 68 68 ILE C C 13 178.8411211 0 . . . . . . . 68 ILE C . 51027 1 467 . 2 . 1 69 69 VAL H H 1 7.614926062 0.002947423699 . . . . . . . 69 VAL H . 51027 1 468 . 2 . 1 69 69 VAL C C 13 177.325646 0 . . . . . . . 69 VAL C . 51027 1 469 . 2 . 1 69 69 VAL CA C 13 67.08140748 0 . . . . . . . 69 VAL CA . 51027 1 470 . 2 . 1 69 69 VAL N N 15 123.0995205 0.01493766656 . . . . . . . 69 VAL N . 51027 1 471 . 2 . 1 70 70 LEU H H 1 8.209843703 0.0008689679128 . . . . . . . 70 LEU H . 51027 1 472 . 2 . 1 70 70 LEU C C 13 179.1445661 0 . . . . . . . 70 LEU C . 51027 1 473 . 2 . 1 70 70 LEU CA C 13 58.12484312 0.006870264116 . . . . . . . 70 LEU CA . 51027 1 474 . 2 . 1 70 70 LEU N N 15 117.4889021 0.0000019073486 . . . . . . . 70 LEU N . 51027 1 475 . 2 . 1 71 71 ILE H H 1 8.820107225 0.001648306463 . . . . . . . 71 ILE H . 51027 1 476 . 2 . 1 71 71 ILE C C 13 178.954574 0 . . . . . . . 71 ILE C . 51027 1 477 . 2 . 1 71 71 ILE CA C 13 64.21322768 0.01759522092 . . . . . . . 71 ILE CA . 51027 1 478 . 2 . 1 71 71 ILE N N 15 119.148481 0.02729805409 . . . . . . . 71 ILE N . 51027 1 479 . 2 . 1 72 72 SER H H 1 7.940114351 0.005384954138 . . . . . . . 72 SER H . 51027 1 480 . 2 . 1 72 72 SER C C 13 176.6357071 0 . . . . . . . 72 SER C . 51027 1 481 . 2 . 1 72 72 SER CA C 13 63.07738852 0.04791022683 . . . . . . . 72 SER CA . 51027 1 482 . 2 . 1 72 72 SER N N 15 119.458404 0.09500391089 . . . . . . . 72 SER N . 51027 1 483 . 2 . 1 73 73 LEU H H 1 8.152755142 0.005542291483 . . . . . . . 73 LEU H . 51027 1 484 . 2 . 1 73 73 LEU C C 13 179.5204521 0 . . . . . . . 73 LEU C . 51027 1 485 . 2 . 1 73 73 LEU CA C 13 58.11874779 0.01404795099 . . . . . . . 73 LEU CA . 51027 1 486 . 2 . 1 73 73 LEU N N 15 121.089085 0.02071903617 . . . . . . . 73 LEU N . 51027 1 487 . 2 . 1 74 74 LEU H H 1 8.671985198 0.003237285709 . . . . . . . 74 LEU H . 51027 1 488 . 2 . 1 74 74 LEU C C 13 179.5134525 0 . . . . . . . 74 LEU C . 51027 1 489 . 2 . 1 74 74 LEU CA C 13 58.2709389 0.07501490778 . . . . . . . 74 LEU CA . 51027 1 490 . 2 . 1 74 74 LEU N N 15 119.9663216 0.1298275474 . . . . . . . 74 LEU N . 51027 1 491 . 2 . 1 75 75 SER H H 1 8.502797686 0.00359243552 . . . . . . . 75 SER H . 51027 1 492 . 2 . 1 75 75 SER C C 13 176.7988193 0 . . . . . . . 75 SER C . 51027 1 493 . 2 . 1 75 75 SER CA C 13 62.52887363 0.08520086423 . . . . . . . 75 SER CA . 51027 1 494 . 2 . 1 75 75 SER N N 15 116.9178138 0.008656045724 . . . . . . . 75 SER N . 51027 1 495 . 2 . 1 76 76 TRP H H 1 7.795246391 0.002573451951 . . . . . . . 76 TRP H . 51027 1 496 . 2 . 1 76 76 TRP C C 13 178.138733 0 . . . . . . . 76 TRP C . 51027 1 497 . 2 . 1 76 76 TRP CA C 13 59.25429931 0.05074135617 . . . . . . . 76 TRP CA . 51027 1 498 . 2 . 1 76 76 TRP N N 15 124.4025024 0.03649311442 . . . . . . . 76 TRP N . 51027 1 499 . 2 . 1 77 77 GLY H H 1 8.675573812 0.003656118939 . . . . . . . 77 GLY H . 51027 1 500 . 2 . 1 77 77 GLY C C 13 173.7565543 0 . . . . . . . 77 GLY C . 51027 1 501 . 2 . 1 77 77 GLY CA C 13 46.96162093 0.04264561054 . . . . . . . 77 GLY CA . 51027 1 502 . 2 . 1 77 77 GLY N N 15 105.32708 0.0200878963 . . . . . . . 77 GLY N . 51027 1 503 . 2 . 1 78 78 PHE H H 1 8.204297839 0.002702132712 . . . . . . . 78 PHE H . 51027 1 504 . 2 . 1 78 78 PHE C C 13 176.3127984 0 . . . . . . . 78 PHE C . 51027 1 505 . 2 . 1 78 78 PHE CA C 13 58.42684925 0.06609990992 . . . . . . . 78 PHE CA . 51027 1 506 . 2 . 1 78 78 PHE N N 15 113.3859893 0.03841348345 . . . . . . . 78 PHE N . 51027 1 507 . 2 . 1 79 79 PHE H H 1 7.177601269 0.001341138744 . . . . . . . 79 PHE H . 51027 1 508 . 2 . 1 79 79 PHE C C 13 177.0631424 0 . . . . . . . 79 PHE C . 51027 1 509 . 2 . 1 79 79 PHE CA C 13 56.85332157 0.02932455449 . . . . . . . 79 PHE CA . 51027 1 510 . 2 . 1 79 79 PHE N N 15 114.0400259 0.007810602316 . . . . . . . 79 PHE N . 51027 1 511 . 2 . 1 80 80 GLY H H 1 7.917461395 0.001124613731 . . . . . . . 80 GLY H . 51027 1 512 . 2 . 1 80 80 GLY C C 13 174.8387698 0 . . . . . . . 80 GLY C . 51027 1 513 . 2 . 1 80 80 GLY CA C 13 46.61237759 0.02418632679 . . . . . . . 80 GLY CA . 51027 1 514 . 2 . 1 80 80 GLY N N 15 108.8801061 0.01166656925 . . . . . . . 80 GLY N . 51027 1 515 . 2 . 1 81 81 GLN H H 1 7.738741305 0.001371820614 . . . . . . . 81 GLN H . 51027 1 516 . 2 . 1 81 81 GLN C C 13 175.1735499 0 . . . . . . . 81 GLN C . 51027 1 517 . 2 . 1 81 81 GLN CA C 13 55.13786276 0.02481033655 . . . . . . . 81 GLN CA . 51027 1 518 . 2 . 1 81 81 GLN N N 15 120.3122295 0.01323312798 . . . . . . . 81 GLN N . 51027 1 519 . 2 . 1 82 82 ARG H H 1 8.232021621 0.0006443920419 . . . . . . . 82 ARG H . 51027 1 520 . 2 . 1 82 82 ARG C C 13 176.7319899 0 . . . . . . . 82 ARG C . 51027 1 521 . 2 . 1 82 82 ARG CA C 13 56.01838229 0.0165900808 . . . . . . . 82 ARG CA . 51027 1 522 . 2 . 1 82 82 ARG N N 15 123.7302087 0.01169414175 . . . . . . . 82 ARG N . 51027 1 523 . 2 . 1 83 83 LEU H H 1 8.058412654 0.001175227863 . . . . . . . 83 LEU H . 51027 1 524 . 2 . 1 83 83 LEU C C 13 174.7997567 0 . . . . . . . 83 LEU C . 51027 1 525 . 2 . 1 83 83 LEU CA C 13 54.02024947 0.020349045 . . . . . . . 83 LEU CA . 51027 1 526 . 2 . 1 83 83 LEU N N 15 124.2717481 0.01110176405 . . . . . . . 83 LEU N . 51027 1 527 . 2 . 1 84 84 ASP H H 1 7.466133297 0.003009095211 . . . . . . . 84 ASP H . 51027 1 528 . 2 . 1 84 84 ASP C C 13 175.5479922 0 . . . . . . . 84 ASP C . 51027 1 529 . 2 . 1 84 84 ASP CA C 13 51.30641463 0.02098218524 . . . . . . . 84 ASP CA . 51027 1 530 . 2 . 1 84 84 ASP N N 15 120.4563089 0.01903757128 . . . . . . . 84 ASP N . 51027 1 531 . 2 . 1 85 85 LEU H H 1 8.726317597 0.000504570664 . . . . . . . 85 LEU H . 51027 1 532 . 2 . 1 85 85 LEU CA C 13 59.56673846 0 . . . . . . . 85 LEU CA . 51027 1 533 . 2 . 1 85 85 LEU N N 15 118.7779629 0.04535298811 . . . . . . . 85 LEU N . 51027 1 534 . 2 . 1 86 86 PRO C C 13 177.8573922 0 . . . . . . . 86 PRO C . 51027 1 535 . 2 . 1 86 86 PRO CA C 13 66.41292186 0.008362099741 . . . . . . . 86 PRO CA . 51027 1 536 . 2 . 1 87 87 ALA H H 1 7.468633944 0.0005232536657 . . . . . . . 87 ALA H . 51027 1 537 . 2 . 1 87 87 ALA C C 13 179.5168458 0 . . . . . . . 87 ALA C . 51027 1 538 . 2 . 1 87 87 ALA CA C 13 55.56397553 0.007724944778 . . . . . . . 87 ALA CA . 51027 1 539 . 2 . 1 87 87 ALA N N 15 117.5401596 0.04103143116 . . . . . . . 87 ALA N . 51027 1 540 . 2 . 1 88 88 ILE H H 1 7.913654674 0.00177736505 . . . . . . . 88 ILE H . 51027 1 541 . 2 . 1 88 88 ILE C C 13 178.4361851 0 . . . . . . . 88 ILE C . 51027 1 542 . 2 . 1 88 88 ILE CA C 13 64.68095391 0.126219464 . . . . . . . 88 ILE CA . 51027 1 543 . 2 . 1 88 88 ILE N N 15 117.9505474 0.02796470986 . . . . . . . 88 ILE N . 51027 1 544 . 2 . 1 89 89 ILE H H 1 8.651189845 0.001845567868 . . . . . . . 89 ILE H . 51027 1 545 . 2 . 1 89 89 ILE C C 13 178.5625132 0 . . . . . . . 89 ILE C . 51027 1 546 . 2 . 1 89 89 ILE CA C 13 64.54743392 0.05438142677 . . . . . . . 89 ILE CA . 51027 1 547 . 2 . 1 89 89 ILE N N 15 119.4425333 0.0740224387 . . . . . . . 89 ILE N . 51027 1 548 . 2 . 1 90 90 GLY H H 1 8.802554753 0.005099921043 . . . . . . . 90 GLY H . 51027 1 549 . 2 . 1 90 90 GLY C C 13 175.660989 0 . . . . . . . 90 GLY C . 51027 1 550 . 2 . 1 90 90 GLY CA C 13 47.79223123 0.007053683222 . . . . . . . 90 GLY CA . 51027 1 551 . 2 . 1 90 90 GLY N N 15 107.3066924 0.103645134 . . . . . . . 90 GLY N . 51027 1 552 . 2 . 1 91 91 MET H H 1 8.548362054 0.001890253037 . . . . . . . 91 MET H . 51027 1 553 . 2 . 1 91 91 MET CA C 13 60.0142555 0 . . . . . . . 91 MET CA . 51027 1 554 . 2 . 1 91 91 MET N N 15 119.6179045 0.0320907476 . . . . . . . 91 MET N . 51027 1 555 . 2 . 1 95 95 CYS H H 1 8.115567348 0.0008319423299 . . . . . . . 95 CYS H . 51027 1 556 . 2 . 1 95 95 CYS N N 15 115.9255866 0.01312209998 . . . . . . . 95 CYS N . 51027 1 557 . 2 . 1 99 99 LEU C C 13 178.4324462 0 . . . . . . . 99 LEU C . 51027 1 558 . 2 . 1 100 100 ILE H H 1 8.393048763 0.007530871453 . . . . . . . 100 ILE H . 51027 1 559 . 2 . 1 100 100 ILE C C 13 177.837548 0 . . . . . . . 100 ILE C . 51027 1 560 . 2 . 1 100 100 ILE CA C 13 66.05952841 0.01089433903 . . . . . . . 100 ILE CA . 51027 1 561 . 2 . 1 100 100 ILE N N 15 118.9417017 0.1804264439 . . . . . . . 100 ILE N . 51027 1 562 . 2 . 1 101 101 ILE H H 1 7.782258223 0.00284610348 . . . . . . . 101 ILE H . 51027 1 563 . 2 . 1 101 101 ILE C C 13 177.3629143 0 . . . . . . . 101 ILE C . 51027 1 564 . 2 . 1 101 101 ILE CA C 13 65.90134826 0.01886672105 . . . . . . . 101 ILE CA . 51027 1 565 . 2 . 1 101 101 ILE N N 15 118.4376634 0.02576467491 . . . . . . . 101 ILE N . 51027 1 566 . 2 . 1 102 102 ASN H H 1 8.151228945 0.009111588408 . . . . . . . 102 ASN H . 51027 1 567 . 2 . 1 102 102 ASN C C 13 176.7173365 0 . . . . . . . 102 ASN C . 51027 1 568 . 2 . 1 102 102 ASN CA C 13 56.69182341 0.04869431088 . . . . . . . 102 ASN CA . 51027 1 569 . 2 . 1 102 102 ASN N N 15 115.2971804 0.009047339709 . . . . . . . 102 ASN N . 51027 1 570 . 2 . 1 103 103 LEU H H 1 8.44513278 0.003650845506 . . . . . . . 103 LEU H . 51027 1 571 . 2 . 1 103 103 LEU C C 13 178.4843917 0 . . . . . . . 103 LEU C . 51027 1 572 . 2 . 1 103 103 LEU CA C 13 56.44149867 0.00496734128 . . . . . . . 103 LEU CA . 51027 1 573 . 2 . 1 103 103 LEU N N 15 114.5477449 0.01842672481 . . . . . . . 103 LEU N . 51027 1 574 . 2 . 1 104 104 LEU H H 1 7.770742398 0.00588657176 . . . . . . . 104 LEU H . 51027 1 575 . 2 . 1 104 104 LEU C C 13 177.262546 0 . . . . . . . 104 LEU C . 51027 1 576 . 2 . 1 104 104 LEU CA C 13 54.87896885 0.04084894192 . . . . . . . 104 LEU CA . 51027 1 577 . 2 . 1 104 104 LEU N N 15 114.1416429 0.01607757831 . . . . . . . 104 LEU N . 51027 1 578 . 2 . 1 105 105 SER H H 1 7.511295662 0.003766540927 . . . . . . . 105 SER H . 51027 1 579 . 2 . 1 105 105 SER C C 13 176.5103387 0 . . . . . . . 105 SER C . 51027 1 580 . 2 . 1 105 105 SER CA C 13 58.2018909 0.03343962468 . . . . . . . 105 SER CA . 51027 1 581 . 2 . 1 105 105 SER N N 15 111.7272035 0.01435033061 . . . . . . . 105 SER N . 51027 1 582 . 2 . 1 106 106 ARG H H 1 10.05119054 0.003329327035 . . . . . . . 106 ARG H . 51027 1 583 . 2 . 1 106 106 ARG C C 13 177.3039152 0 . . . . . . . 106 ARG C . 51027 1 584 . 2 . 1 106 106 ARG CA C 13 55.10632921 0.01507543888 . . . . . . . 106 ARG CA . 51027 1 585 . 2 . 1 106 106 ARG N N 15 129.0974205 0.0171946359 . . . . . . . 106 ARG N . 51027 1 586 . 2 . 1 107 107 SER H H 1 8.49749364 0.003030603469 . . . . . . . 107 SER H . 51027 1 587 . 2 . 1 107 107 SER C C 13 173.5682646 0 . . . . . . . 107 SER C . 51027 1 588 . 2 . 1 107 107 SER CA C 13 60.06596623 0.009252505483 . . . . . . . 107 SER CA . 51027 1 589 . 2 . 1 107 107 SER N N 15 117.6157674 0.01398933799 . . . . . . . 107 SER N . 51027 1 590 . 2 . 1 108 108 THR H H 1 7.609896619 0.002392296592 . . . . . . . 108 THR H . 51027 1 591 . 2 . 1 108 108 THR CA C 13 58.39424844 0 . . . . . . . 108 THR CA . 51027 1 592 . 2 . 1 108 108 THR N N 15 114.0285141 0.01460784301 . . . . . . . 108 THR N . 51027 1 593 . 2 . 1 109 109 PRO C C 13 175.9906791 0 . . . . . . . 109 PRO C . 51027 1 594 . 2 . 1 109 109 PRO CA C 13 63.33437765 0.02056104986 . . . . . . . 109 PRO CA . 51027 1 595 . 2 . 1 110 110 HIS H H 1 7.802932955 0.002599641184 . . . . . . . 110 HIS H . 51027 1 596 . 2 . 1 110 110 HIS CA C 13 56.77870218 0 . . . . . . . 110 HIS CA . 51027 1 597 . 2 . 1 110 110 HIS N N 15 123.2823502 0.01153470083 . . . . . . . 110 HIS N . 51027 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 51027 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D HNCA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; _nef_spectrum_dimension.dimension_id _nef_spectrum_dimension.axis_unit _nef_spectrum_dimension.axis_code _nef_spectrum_dimension.spectrometer_frequency _nef_spectrum_dimension.spectral_width _nef_spectrum_dimension.value_first_point _nef_spectrum_dimension.folding _nef_spectrum_dimension.absolute_peak_positions _nef_spectrum_dimension.is_acquisition 1 ppm 1H 899.7540283 7.262375446 12.75216746 circular true true 2 ppm 13C 226.2539978 30.06674471 71.05737062 circular true false 3 ppm 15N 91.18199921 33.23356589 133.4907835 circular true false _nef_peak.index _nef_peak.peak_id _nef_peak.volume _nef_peak.volume_uncertainty _nef_peak.height _nef_peak.height_uncertainty _nef_peak.position_1 _nef_peak.position_uncertainty_1 _nef_peak.position_2 _nef_peak.position_uncertainty_2 _nef_peak.position_3 _nef_peak.position_uncertainty_3 _nef_peak.chain_code_1 _nef_peak.sequence_code_1 _nef_peak.residue_name_1 _nef_peak.atom_name_1 _nef_peak.chain_code_2 _nef_peak.sequence_code_2 _nef_peak.residue_name_2 _nef_peak.atom_name_2 _nef_peak.chain_code_3 _nef_peak.sequence_code_3 _nef_peak.residue_name_3 _nef_peak.atom_name_3 201 267 16383352.58 . 1096186.375 . 8.183928674 . 61.49263581 . 116.443684 . A 4 TYR H A 4 TYR CA A 4 TYR N 339 450 4787912.43 . 301707.0312 . 7.804169812 . 61.67273138 . 120.4618202 . A 5 ILE H A 4 TYR CA A 5 ILE N 143 193 6623099.105 . 390213 . 7.802946069 . 64.51168299 . 120.4618202 . A 5 ILE H A 5 ILE CA A 5 ILE N 71 97 19366523.5 . 1245412 . 7.00283978 . 61.17992761 . 119.101468 . A 6 TYR H A 6 TYR CA A 6 TYR N 211 279 9780905.141 . 933426.875 . 7.010671858 . 64.49171604 . 118.9908587 . A 6 TYR H A 5 ILE CA A 6 TYR N 338 449 5728856.941 . 348876.4062 . 7.765650758 . 61.22074668 . 119.8902262 . A 7 LEU H A 6 TYR CA A 7 LEU N 267 346 18711803.75 . 1203408.5 . 7.76536602 . 57.65635666 . 119.8902262 . A 7 LEU H A 7 LEU CA A 7 LEU N 44 62 23500409.27 . 1694328.375 . 8.675150658 . 47.41279972 . 106.4001114 . A 8 GLY H A 8 GLY CA A 8 GLY N 187 248 8113327.555 . 623944.3125 . 8.672738796 . 57.68939832 . 106.33251 . A 8 GLY H A 7 LEU CA A 8 GLY N 315 416 43534572.26 . 1730373.875 . 8.773976617 . 47.36946396 . 109.4148107 . A 9 GLY H A 8 GLY CA A 9 GLY N 316 417 56843418.47 . 3200254.5 . 8.772839501 . 47.72946258 . 109.4148107 . A 9 GLY H A 9 GLY CA A 9 GLY N 166 223 11906138.16 . 816919.0625 . 8.911889903 . 47.73440624 . 124.5854121 . A 10 ALA H A 9 GLY CA A 10 ALA N 19 28 24968464.23 . 1736128.5 . 8.908319742 . 55.48797886 . 124.5854121 . A 10 ALA H A 10 ALA CA A 10 ALA N 145 195 8472415.703 . 421435.6562 . 8.456968971 . 47.24793162 . 108.4849956 . A 17 GLY H A 17 GLY CA A 17 GLY N 195 258 32451956.8 . 2223791.75 . 8.205739957 . 59.39575224 . 121.6035342 . A 21 MET H A 21 MET CA A 21 MET N 381 505 13960284.73 . 841408.1875 . 8.207483812 . 57.95227883 . 121.5542031 . A 21 MET H A 20 LEU CA A 21 MET N 11 17 17674301.41 . 1264172.875 . 7.646698193 . 59.75654472 . 124.8811863 . A 22 LYS H A 22 LYS CA A 22 LYS N 377 501 17372522.51 . 1297927.375 . 7.466483576 . 59.90849738 . 118.782654 . A 23 PHE H A 23 PHE CA A 23 PHE N 376 500 17372522.51 . 1297927.375 . 7.468528466 . 59.97799963 . 118.7692824 . A 23 PHE H A 23 PHE CA A 23 PHE N 299 391 7663940.992 . 494743.125 . 7.97988089 . 60.01136014 . 113.8166825 . A 24 SER H A 23 PHE CA A 24 SER N 41 59 16696372.48 . 1348734.875 . 7.972997676 . 60.69844822 . 113.8114592 . A 24 SER H A 24 SER CA A 24 SER N 172 231 8674855.766 . 681744.6875 . 7.703588641 . 60.65390508 . 121.0848952 . A 25 GLU H . . . A 25 GLU N 23 32 26211765.16 . 2062221.875 . 7.702403965 . 56.17076434 . 121.0761579 . A 25 GLU H A 25 GLU CA A 25 GLU N 374 496 12949803.44 . 910546.375 . 9.381588366 . 46.23702431 . 112.0673392 . A 26 GLY H A 26 GLY CA A 26 GLY N 375 497 5244600.909 . 462158.6562 . 9.38414552 . 56.04614568 . 112.0528712 . A 26 GLY H A 25 GLU CA A 26 GLY N 20 29 19140903.35 . 1456684.625 . 7.936908316 . 59.80936729 . 113.5745734 . A 27 PHE H A 27 PHE CA A 27 PHE N 170 228 7629099.672 . 562206.3125 . 7.941243268 . 46.35462338 . 113.5709813 . A 27 PHE H A 26 GLY CA A 27 PHE N 235 307 5999568.438 . 341297.375 . 7.531838168 . 59.77228335 . 102.3175554 . A 28 THR H A 27 PHE CA A 28 THR N 234 306 19027939.06 . 1308881.125 . 7.535562941 . 62.2116494 . 102.4436945 . A 28 THR H A 28 THR CA A 28 THR N 57 79 14553578.28 . 1094589.5 . 7.388285616 . 54.28734199 . 119.8117597 . A 29 ARG H A 29 ARG CA A 29 ARG N 326 432 2876805.465 . 197248.25 . 7.389572059 . 62.17277188 . 119.7879094 . A 29 ARG H A 28 THR CA A 29 ARG N 313 414 23519298.25 . 1715842.25 . 9.078592009 . 54.28924072 . 131.2207075 . A 30 LEU H . . . A 30 LEU N 314 415 28942165.89 . 2031867.375 . 9.078592009 . 60.18895921 . 131.2207075 . A 30 LEU H A 30 LEU CA A 30 LEU N 65 88 39868499.41 . 3351930.25 . 9.331903761 . 61.92215203 . 119.1840229 . A 31 TRP H A 31 TRP CA A 31 TRP N 204 271 11662209.95 . 883821.75 . 9.330374366 . 60.1722922 . 119.2214147 . A 31 TRP H A 30 LEU CA A 31 TRP N 3 5 19472553.36 . 1443332.25 . 7.409149439 . 64.03622242 . 115.9192295 . A 33 SER H A 33 SER CA A 33 SER N 137 184 7781367.199 . 543573.875 . 7.410801933 . 65.60430926 . 115.9206583 . A 33 SER H A 32 PRO CA A 33 SER N 323 428 71311860.31 . 4838684 . 8.386022478 . 66.8314497 . 122.0812795 . A 34 VAL H A 34 VAL CA A 34 VAL N 324 429 22111351.5 . 1325138.875 . 8.387730906 . 64.02849917 . 122.0812795 . A 34 VAL H A 33 SER CA A 34 VAL N 254 331 12054470.19 . 715546.5625 . 8.807167301 . 66.79933152 . 105.0266758 . A 35 GLY H A 34 VAL CA A 35 GLY N 253 330 40363570 . 2664587 . 8.804076729 . 48.01841673 . 105.0266758 . A 35 GLY H A 35 GLY CA A 35 GLY N 384 508 13734743.89 . 935012.75 . 8.228113592 . 68.72058702 . 121.0031173 . A 36 THR H A 36 THR CA A 36 THR N 385 509 12483459.22 . 893758.25 . 8.230948334 . 48.00380294 . 121.0256257 . A 36 THR H A 35 GLY CA A 36 THR N 383 507 19785194.47 . 1296435.75 . 7.474667191 . 68.75573736 . 119.3847482 . A 37 ILE H A 36 THR CA A 37 ILE N 382 506 108528070.5 . 7890398.5 . 7.478305086 . 65.46754208 . 119.3847482 . A 37 ILE H A 37 ILE CA A 37 ILE N 348 460 18180385.73 . 950525.4375 . 8.294627705 . 65.4816321 . 118.7285956 . A 38 ILE H . . . A 38 ILE N 140 190 20144547.53 . 1360619.875 . 8.294043138 . 65.6732122 . 118.7254016 . A 38 ILE H A 38 ILE CA A 38 ILE N 60 82 21433675.88 . 1437741.125 . 8.188625515 . 65.54458903 . 116.464521 . A 39 CYS H A 39 CYS CA A 39 CYS N 346 458 21491885.31 . 1471447.875 . 8.517626105 . 60.00281958 . 119.0880522 . A 40 TYR H A 40 TYR CA A 40 TYR N 347 459 13367169.36 . 858449.9375 . 8.518765057 . 65.47704273 . 119.0880522 . A 40 TYR H A 39 CYS CA A 40 TYR N 292 383 9042838.77 . 570982.8125 . 8.479531061 . 60.01795484 . 117.8687197 . A 41 CYS H A 40 TYR CA A 41 CYS N 291 382 14924809.94 . 1081776.625 . 8.480996187 . 65.24582559 . 117.8639491 . A 41 CYS H A 41 CYS CA A 41 CYS N 220 289 17125058.73 . 973493.375 . 8.333549689 . 55.2309021 . 119.599481 . A 42 ALA H A 42 ALA CA A 42 ALA N 248 324 11252032.73 . 948180.375 . 8.337430486 . 65.2107784 . 119.7855976 . A 42 ALA H A 41 CYS CA A 42 ALA N 345 456 4838313.688 . 390055.4688 . 8.539422191 . 55.32623373 . 112.3717894 . A 43 SER H A 42 ALA CA A 43 SER N 49 68 8302284.832 . 705147.75 . 8.54680906 . 62.57093665 . 112.394075 . A 43 SER H A 43 SER CA A 43 SER N 84 114 16320200.42 . 1078111.625 . 7.395920222 . 56.85246321 . 114.5511396 . A 49 GLN H A 49 GLN CA A 49 GLN N 228 298 9821458.656 . 655297.5625 . 7.397562791 . 54.91948146 . 114.6009502 . A 49 GLN H . . . A 49 GLN N 62 84 7491115.312 . 607677.5625 . 7.268321428 . 56.09653839 . 119.9372226 . A 51 LEU H A 51 LEU CA A 51 LEU N 42 60 9497812.531 . 769438.625 . 7.080005621 . 53.12633284 . 118.9429417 . A 52 ALA H A 52 ALA CA A 52 ALA N 305 401 4943821.332 . 371208.375 . 7.086240876 . 56.02561843 . 118.9778846 . A 52 ALA H . . . A 52 ALA N 153 209 8048967.305 . 579718.4375 . 7.682206159 . 58.37152223 . 113.7111268 . A 53 TYR H A 53 TYR CA A 53 TYR N 82 112 12257640.56 . 927454.625 . 8.212461772 . 66.1220959 . 118.204819 . A 56 THR H A 56 THR CA A 56 THR N 227 297 9445368.562 . 573494.25 . 8.210506772 . 62.97607514 . 118.2139856 . A 56 THR H A 55 PRO CA A 56 THR N 115 159 15830491.85 . 1260425.625 . 8.738701447 . 47.61342523 . 107.5332199 . A 57 GLY H A 57 GLY CA A 57 GLY N 332 439 5202104.773 . 327193.75 . 8.732889328 . 66.14844956 . 107.5532136 . A 57 GLY H A 56 THR CA A 57 GLY N 40 57 12226306.58 . 899305.1875 . 6.859136295 . 64.63762121 . 119.4687845 . A 58 ILE H A 58 ILE CA A 58 ILE N 331 437 5310883.352 . 491875.4688 . 6.848170727 . 47.56349018 . 119.4353153 . A 58 ILE H . . . A 58 ILE N 7 13 15745001.64 . 1006833.688 . 7.933453665 . 55.80884792 . 121.1948928 . A 59 ALA H B 59 ALA CA A 59 ALA N 325 430 4927430.059 . 314740.5312 . 7.920261369 . 64.59886046 . 121.1907035 . A 59 ALA H A 58 ILE CA A 59 ALA N 295 387 4097750.73 . 300445.1562 . 8.75183158 . 55.67488163 . 114.9459802 . A 60 TYR H B 59 ALA CA A 60 TYR N 63 86 7825510.822 . 571459.875 . 8.750568823 . 61.24821564 . 114.9410278 . A 60 TYR H A 60 TYR CA A 60 TYR N 135 182 7294083.508 . 555504 . 8.269642652 . 65.21908476 . 108.4690322 . A 65 GLY H A 64 SER CA A 65 GLY N 1 2 29278648.39 . 2045416.125 . 8.275925438 . 48.07189575 . 108.4210049 . A 65 GLY H A 65 GLY CA A 65 GLY N 366 484 5823466.094 . 456266.8125 . 8.907587765 . 48.10573512 . 119.9905896 . A 66 VAL H A 65 GLY CA A 66 VAL N 104 139 12970354.7 . 937812.75 . 8.911400794 . 66.20197756 . 119.9906057 . A 66 VAL H A 66 VAL CA A 66 VAL N 14 23 8360497.219 . 613567.6875 . 7.23644492 . 47.56777759 . 106.7649632 . A 67 GLY H A 67 GLY CA A 67 GLY N 307 403 4315121.07 . 285101.8125 . 7.240200669 . 66.19006314 . 106.6878773 . A 67 GLY H A 66 VAL CA A 67 GLY N 94 129 15382364.41 . 1005703 . 8.280246394 . 65.95526579 . 120.0326025 . A 68 ILE H A 68 ILE CA A 68 ILE N 386 510 8653546.344 . 743303.1875 . 8.275548494 . 47.59927085 . 120.0238519 . A 68 ILE H A 67 GLY CA A 68 ILE N 379 503 15543377.51 . 1144263.375 . 7.407443031 . 66.94931286 . 119.5154862 . A 69 VAL H A 69 VAL CA A 69 VAL N 380 504 5617263.305 . 328614.3438 . 7.411586911 . 65.91556003 . 119.5200982 . A 69 VAL H A 68 ILE CA A 69 VAL N 92 127 6389677.523 . 354426.7188 . 8.195056716 . 62.86083675 . 115.1999371 . A 75 SER H A 75 SER CA A 75 SER N 336 447 4098113.952 . 262553.9062 . 7.706671493 . 62.81028581 . 124.7166122 . A 76 TRP H A 75 SER CA A 76 TRP N 15 24 22977368.47 . 1608540.5 . 7.711150712 . 59.34471534 . 124.7152173 . A 76 TRP H A 76 TRP CA A 76 TRP N 52 71 6963113.456 . 545785.875 . 8.179803197 . 47.16687034 . 103.7750341 . A 77 GLY H A 77 GLY CA A 77 GLY N 310 409 6367403.008 . 392111.5938 . 8.185862421 . 59.2955623 . 103.7915394 . A 77 GLY H A 76 TRP CA A 77 GLY N 354 467 5064869.012 . 328973.9375 . 8.4570136 . 47.34922508 . 114.5601183 . A 78 PHE H . . . A 78 PHE N 353 466 5598487.551 . 413729.25 . 8.464612395 . 58.77028218 . 114.5859482 . A 78 PHE H A 78 PHE CA A 78 PHE N 351 463 4862542.762 . 406318.4375 . 6.818220387 . 55.59182682 . 112.2056832 . A 79 PHE H A 79 PHE CA A 79 PHE N 352 464 3219645.883 . 121427.5781 . 6.799724676 . 58.8333165 . 112.1896026 . A 79 PHE H A 78 PHE CA A 79 PHE N 90 125 28321128.03 . 2378969.25 . 7.441744822 . 46.63390933 . 108.8442468 . A 80 GLY H A 80 GLY CA A 80 GLY N 301 394 6291924.961 . 345057.3125 . 7.426287043 . 55.48075878 . 108.9170568 . A 80 GLY H A 79 PHE CA A 80 GLY N 34 50 10642751.25 . 821971.25 . 7.679242584 . 55.40669227 . 119.4065474 . A 81 GLN H A 81 GLN CA A 81 GLN N 181 241 5625278.67 . 417347.6562 . 7.676951257 . 46.51883135 . 119.4385389 . A 81 GLN H A 80 GLY CA A 81 GLN N 67 91 29394302.12 . 2225058.5 . 7.755497692 . 55.56030847 . 125.726803 . A 82 ARG H A 82 ARG CA A 82 ARG N 150 202 10821949.98 . 717264.875 . 6.500527803 . 55.56044458 . 122.7569679 . A 83 LEU H A 82 ARG CA A 83 LEU N 10 16 18219107.2 . 1406988.5 . 6.502702118 . 53.01025272 . 122.7707811 . A 83 LEU H A 83 LEU CA A 83 LEU N 281 368 24430863.84 . 1861105.375 . 7.484555879 . 51.30533922 . 119.0543063 . A 84 ASP H A 84 ASP CA A 84 ASP N 282 369 8603232.328 . 530162.3125 . 7.488170529 . 53.04037114 . 119.0543063 . A 84 ASP H A 83 LEU CA A 84 ASP N 285 372 65182945.75 . 4621620.5 . 8.72210765 . 51.32533685 . 118.4731111 . A 85 LEU H A 84 ASP CA A 85 LEU N 101 136 93224403.5 . 7187129.5 . 8.724718353 . 59.5179417 . 118.4731111 . A 85 LEU H A 85 LEU CA A 85 LEU N 183 243 18481782.28 . 1346466.5 . 7.528474698 . 66.38652145 . 117.3731661 . A 87 ALA H A 86 PRO CA A 87 ALA N 38 54 48623356.12 . 3855936 . 7.52870464 . 55.55181415 . 117.3930933 . A 87 ALA H A 87 ALA CA A 87 ALA N 76 104 5629752.965 . 417186.6562 . 8.300460966 . 55.5233451 . 118.3361235 . A 88 ILE H A 87 ALA CA A 88 ILE N 219 288 21095806.81 . 1440745.75 . 8.299001296 . 65.59551231 . 118.3559877 . A 88 ILE H A 88 ILE CA A 88 ILE N 371 491 19621900.13 . 1582677.5 . 8.715174276 . 64.59551504 . 119.2164311 . A 89 ILE H A 89 ILE CA A 89 ILE N 372 492 5930032.797 . 387072.4375 . 8.716840431 . 65.53675163 . 119.2064838 . A 89 ILE H . . . A 89 ILE N 320 424 15161553.13 . 1181891.375 . 8.828333843 . 64.50843282 . 107.2507329 . A 90 GLY H A 89 ILE CA A 90 GLY N 319 423 44169984.88 . 3609238.25 . 8.830611747 . 47.79146243 . 107.2507329 . A 90 GLY H A 90 GLY CA A 90 GLY N 163 220 8948302.234 . 721728.4375 . 8.668745449 . 59.51027659 . 120.7268359 . A 91 MET H A 91 MET CA A 91 MET N 164 221 5363659.247 . 367731.0938 . 8.656323118 . 47.7620137 . 120.7467235 . A 91 MET H A 90 GLY CA A 91 MET N 349 461 6368552.715 . 578207.9375 . 8.553336659 . 59.34789733 . 120.0346764 . A 92 MET H A 92 MET CA A 92 MET N 350 462 8579124.375 . 468380.25 . 8.551058754 . 59.60985633 . 120.0346764 . A 92 MET H A 91 MET CA A 92 MET N 157 213 14883427.84 . 795134 . 7.34663256 . 56.56252923 . 114.2132255 . A 102 ASN H A 102 ASN CA A 102 ASN N 333 441 6284532.877 . 322850.5625 . 7.344105578 . 65.7170714 . 114.2226736 . A 102 ASN H . . . A 102 ASN N 264 342 19230045.88 . 1385863.25 . 8.343796244 . 56.48839483 . 115.0335299 . A 103 LEU H A 103 LEU CA A 103 LEU N 334 442 17375102.53 . 868037.875 . 8.34378624 . 56.59952357 . 115.0507158 . A 103 LEU H A 102 ASN CA A 103 LEU N 93 128 25405079.56 . 1630154.375 . 7.709865615 . 54.70525783 . 114.3425001 . A 104 LEU H A 104 LEU CA A 104 LEU N 232 304 9623016.42 . 799094.6875 . 7.712851751 . 56.48746315 . 114.3353708 . A 104 LEU H A 103 LEU CA A 104 LEU N 189 250 8509840.297 . 583055.375 . 7.110678877 . 54.67615609 . 112.7198074 . A 105 SER H A 104 LEU CA A 105 SER N 48 67 27883105.09 . 2130790 . 7.110967539 . 57.95972251 . 112.779677 . A 105 SER H A 105 SER CA A 105 SER N 30 40 29803296.95 . 2350195.5 . 9.237192465 . 55.58797585 . 127.0522494 . A 106 ARG H A 106 ARG CA A 106 ARG N 177 237 16300964.33 . 1200591.625 . 9.235673769 . 57.93688995 . 127.0520038 . A 106 ARG H A 105 SER CA A 106 ARG N 79 108 86537618 . 6791448.5 . 8.369870242 . 58.60972836 . 117.1644858 . A 107 SER H A 107 SER CA A 107 SER N 222 291 28629748.75 . 2299528 . 8.370227616 . 55.55018123 . 117.1785114 . A 107 SER H A 106 ARG CA A 107 SER N 13 22 98436257.5 . 6811121 . 7.825217298 . 59.45104655 . 117.2869638 . A 108 THR H A 108 THR CA A 108 THR N 152 207 29731027.06 . 2132157.5 . 7.829113682 . 58.59856729 . 117.2877494 . A 108 THR H A 107 SER CA A 108 THR N 131 178 273271035 . 20465982 . 7.908454896 . 56.82502229 . 123.5544405 . A 110 HIS H A 110 HIS CA A 110 HIS N 257 335 137992051.5 . 10948849 . 7.908476266 . 63.31014572 . 123.5590694 . A 110 HIS H A 109 PRO CA A 110 HIS N 75 103 84338106.25 . 5998207 . 8.397813274 . 51.26459835 . 122.6807628 . B 2 ASN H . . . B 2 ASN N 218 287 54751850.38 . 4453981 . 8.398641513 . 55.07342609 . 122.6890951 . B 2 ASN H . . . B 2 ASN N 27 36 21090662.11 . 1481724.5 . 8.385893802 . 61.93918159 . 116.5728988 . B 4 TYR H B 4 TYR CA B 4 TYR N 176 236 9545300.641 . 759759.3125 . 8.386592136 . 64.50185939 . 116.5565248 . B 4 TYR H B 3 PRO CA B 4 TYR N 317 419 5501517.246 . 289627.6875 . 7.793208663 . 62.15728627 . 121.2403021 . B 5 ILE H B 4 TYR CA B 5 ILE N 12 21 9164324.379 . 722465.4375 . 7.792677848 . 64.5329402 . 121.2258331 . B 5 ILE H B 5 ILE CA B 5 ILE N 182 242 17829241.91 . 1157322.5 . 6.898831845 . 61.60409057 . 118.9648626 . B 6 TYR H B 6 TYR CA B 6 TYR N 37 53 8979878.383 . 815741.6875 . 6.899403337 . 64.49950243 . 118.9718246 . B 6 TYR H B 5 ILE CA B 6 TYR N 252 329 9876291.016 . 663534.625 . 7.986385076 . 61.64866195 . 119.955966 . B 7 LEU H B 6 TYR CA B 7 LEU N 121 165 23199363.84 . 1605117 . 7.988466357 . 57.72889633 . 120.0479199 . B 7 LEU H B 7 LEU CA B 7 LEU N 210 278 10324097.31 . 783913 . 8.746686209 . 57.69019797 . 106.4934168 . B 8 GLY H B 7 LEU CA B 8 GLY N 70 96 26883724.39 . 2266785.75 . 8.749832092 . 47.3984823 . 106.4742428 . B 8 GLY H B 8 GLY CA B 8 GLY N 45 64 92844977.56 . 6320542 . 8.749179983 . 47.6655076 . 109.403833 . B 9 GLY H B 9 GLY CA B 9 GLY N 6 11 20847261.39 . 1569532.875 . 8.867504511 . 55.52232119 . 124.8410418 . B 10 ALA H B 10 ALA C@10717 B 10 ALA N 147 199 8283183.805 . 437776.6562 . 8.863747339 . 47.71110381 . 124.8617311 . B 10 ALA H B 9 GLY CA B 10 ALA N 39 56 11223877.36 . 953459.6875 . 8.528823617 . 65.38888826 . 122.9053295 . B 11 ILE H B 11 ILE C@10716 B 11 ILE N 335 446 3667946.484 . 214989.375 . 8.524078606 . 55.52611712 . 122.8382823 . B 11 ILE H . . . B 11 ILE N 229 299 40074851.78 . 2760059 . 8.328340404 . 58.17139614 . 120.1894846 . B 12 LEU H B 12 LEU C@10715 B 12 LEU N 276 361 12330829 . 688429.9375 . 8.32963056 . 65.34265525 . 120.1894846 . B 12 LEU H . . . B 12 LEU N 251 328 17228003.75 . 1167773.125 . 8.486294533 . 58.08781062 . 119.0884198 . B 13 ALA H . . . B 13 ALA N 120 164 34409228.97 . 2414126.25 . 8.484975501 . 64.07854692 . 119.097338 . B 13 ALA H . . . B 13 ALA N 169 227 9570630.641 . 727501.1875 . 8.609966704 . 64.82304992 . 122.2877832 . B 16 ILE H B 16 ILE CA B 16 ILE N 274 358 7027537.016 . 391798.5 . 8.619623616 . 65.38330817 . 122.3173984 . B 16 ILE H . . . B 16 ILE N 302 395 6627757.438 . 393417.0938 . 8.505514226 . 64.84141469 . 108.5191847 . B 17 GLY H B 16 ILE CA B 17 GLY N 56 75 25753627.56 . 1814000.375 . 8.507805011 . 47.82829342 . 108.5699723 . B 17 GLY H B 17 GLY CA B 17 GLY N 239 313 35193658.62 . 2190477.5 . 8.312750383 . 58.1699476 . 120.8411411 . B 20 LEU H B 20 LEU CA B 20 LEU N 212 280 38366537.19 . 2677710.25 . 8.258800784 . 59.34499808 . 121.2697064 . B 21 MET H B 21 MET CA B 21 MET N 378 502 13839360.34 . 779364.625 . 8.257802129 . 58.15231177 . 121.2697064 . B 21 MET H B 20 LEU CA B 21 MET N 213 281 12148455.14 . 836705.1875 . 8.262913609 . 54.16283805 . 121.2697064 . B 21 MET H . . . B 21 MET N 273 357 16607507.56 . 710007.4375 . 7.754773769 . 59.34613923 . 122.3642413 . B 22 LYS H B 21 MET CA B 22 LYS N 16 25 27192680.78 . 1784181 . 7.754649184 . 58.86270413 . 122.3826366 . B 22 LYS H B 22 LYS CA B 22 LYS N 249 326 5866231.25 . 365527.5625 . 7.636108855 . 62.09811756 . 117.8878368 . B 23 PHE H . . . B 23 PHE N 116 160 33966127.25 . 2494192.75 . 7.633167033 . 58.88729552 . 117.8813194 . B 23 PHE H B 23 PHE CA B 23 PHE N 132 179 28148075.75 . 1917194.375 . 7.914076973 . 60.3979694 . 115.0135149 . B 24 SER H B 24 SER CA B 24 SER N 258 336 9321326.547 . 504240.9688 . 7.918231845 . 58.78183149 . 114.9669246 . B 24 SER H B 23 PHE CA B 24 SER N 32 47 32413547.88 . 2039388.75 . 8.14353876 . 56.05163872 . 122.1672405 . B 25 GLU H B 25 GLU CA B 25 GLU N 179 239 7384419.471 . 523160.25 . 8.146811296 . 60.31140028 . 122.1552672 . B 25 GLU H B 24 SER CA B 25 GLU N 244 319 6630456.137 . 395379.2812 . 9.146627774 . 56.16411305 . 112.9685106 . B 26 GLY H B 25 GLU CA B 26 GLY N 111 150 17465429.97 . 1342825.625 . 9.141036429 . 47.12648656 . 112.9573343 . B 26 GLY H B 26 GLY CA B 26 GLY N 298 390 6704488.466 . 553082.0625 . 7.935952402 . 47.10291566 . 114.0718062 . B 27 PHE H B 26 GLY CA B 27 PHE N 53 72 20534804.95 . 1332680.25 . 7.944205433 . 59.18531919 . 114.0757553 . B 27 PHE H B 27 PHE CA B 27 PHE N 236 308 5655134.766 . 314346.25 . 7.565492447 . 59.50470476 . 102.4506572 . B 28 THR H B 27 PHE CA B 28 THR N 95 130 20414451.42 . 1399332.875 . 7.563734088 . 62.27575489 . 102.4096069 . B 28 THR H B 28 THR CA B 28 THR N 158 214 3459117.59 . 306184.9375 . 7.545909792 . 62.2118374 . 120.7495615 . B 29 ARG H B 28 THR CA B 29 ARG N 17 26 18434551.45 . 1376368.875 . 7.548541863 . 54.43897256 . 120.7560461 . B 29 ARG H B 29 ARG CA B 29 ARG N 311 411 22641134.19 . 1722233.375 . 8.935197435 . 54.40363407 . 130.8655265 . B 30 LEU H B 29 ARG CA B 30 LEU N 312 413 24517595.28 . 1883133 . 8.936388779 . 60.02064142 . 130.8655265 . B 30 LEU H B 30 LEU CA B 30 LEU N 202 268 11979246.28 . 796051.75 . 9.204908106 . 59.9323697 . 118.6160101 . B 31 TRP H B 30 LEU CA B 31 TRP N 61 83 37951938.12 . 2984664.5 . 9.205901741 . 61.94028458 . 118.6593365 . B 31 TRP H B 31 TRP CA B 31 TRP N 58 80 20467826.09 . 1467026.625 . 7.278145333 . 63.77988207 . 115.5513436 . B 33 SER H B 33 SER CA B 33 SER N 199 265 7461696.904 . 608807.5625 . 7.272120194 . 65.56397588 . 115.5292628 . B 33 SER H B 32 PRO CA B 33 SER N 188 249 26054897.59 . 1618975 . 8.399543346 . 63.84477304 . 121.8876635 . B 34 VAL H B 33 SER CA B 34 VAL N 46 65 88835022.12 . 6331152.5 . 8.401290621 . 66.71451269 . 121.9244217 . B 34 VAL H B 34 VAL CA B 34 VAL N 215 283 13720756.82 . 879098.6875 . 8.80807401 . 66.81649314 . 105.4500043 . B 35 GLY H B 34 VAL CA B 35 GLY N 72 99 51342081.88 . 3822820.75 . 8.804699262 . 48.02128725 . 105.2260956 . B 35 GLY H B 35 GLY CA B 35 GLY N 214 282 46900123.25 . 3276504.75 . 8.80807401 . 48.05156768 . 105.4500043 . B 35 GLY H B 35 GLY CA B 35 GLY N 161 218 14381379.71 . 966196.875 . 8.300319453 . 68.78732942 . 121.1508103 . B 36 THR H B 36 THR CA B 36 THR N 162 219 12673172.02 . 835949.8125 . 8.30139353 . 48.00334555 . 121.1098815 . B 36 THR H B 35 GLY CA B 36 THR N 185 245 20833824.47 . 1328385.625 . 7.490821772 . 68.83133572 . 119.3847482 . B 37 ILE H B 36 THR CA B 37 ILE N 43 61 119028231.8 . 8693320 . 7.493804107 . 65.3291662 . 119.3847482 . B 37 ILE H B 37 ILE CA B 37 ILE N 4 7 21494043.36 . 1314478.5 . 8.290288058 . 65.55205849 . 116.7400114 . B 39 CYS H B 39 CYS CA B 39 CYS N 259 337 8878790.381 . 712523.125 . 8.585380638 . 65.47340532 . 119.0555156 . B 40 TYR H B 39 CYS CA B 40 TYR N 133 180 20545352.47 . 1524648.5 . 8.587305185 . 60.76581096 . 119.0408237 . B 40 TYR H B 40 TYR CA B 40 TYR N 99 134 21061147.84 . 1571918.625 . 8.605548414 . 65.25216326 . 117.9175798 . B 41 CYS H B 41 CYS CA B 41 CYS N 328 434 5058023.863 . 368244 . 8.607101218 . 60.85184309 . 117.8548194 . B 41 CYS H . . . B 41 CYS N 278 365 11252032.73 . 948180.375 . 8.370302594 . 65.25232965 . 119.9089791 . B 42 ALA H B 41 CYS CA B 42 ALA N 114 158 32132442.58 . 2390609 . 8.369614086 . 55.18111075 . 119.9717141 . B 42 ALA H B 42 ALA CA B 42 ALA N 98 133 11735533.11 . 764857.8125 . 8.469095478 . 63.05457354 . 111.9021628 . B 43 SER H B 43 SER CA B 43 SER N 300 392 6406287.348 . 425631.2812 . 8.472552879 . 55.10090537 . 111.9332597 . B 43 SER H B 42 ALA CA B 43 SER N 359 473 6416271.945 . 511130.9375 . 8.299020818 . 63.07843255 . 115.903507 . B 44 PHE H B 43 SER CA B 44 PHE N 96 131 9673926.768 . 759310.3125 . 8.311511639 . 60.95833177 . 115.9311159 . B 44 PHE H B 44 PHE CA B 44 PHE N 178 238 4845107.439 . 387622.3438 . 8.607438386 . 57.52676841 . 120.9863978 . B 47 LEU H B 47 LEU CA B 47 LEU N 216 284 5795696.623 . 524560.125 . 8.743359092 . 57.42080921 . 121.4006265 . B 48 ALA H B 47 LEU CA B 48 ALA N 73 100 25602406.7 . 1959100.5 . 8.746009885 . 55.0556032 . 121.3938286 . B 48 ALA H B 48 ALA CA B 48 ALA N 217 285 13060650.97 . 862891.25 . 7.337052479 . 55.06278931 . 114.7765338 . B 49 GLN H B 48 ALA CA B 49 GLN N 74 101 24021431.31 . 1512949.5 . 7.332873623 . 56.34402651 . 114.8049116 . B 49 GLN H B 49 GLN CA B 49 GLN N 21 30 7481556.266 . 465062.9375 . 7.465493776 . 64.4886742 . 107.1822912 . B 50 THR H B 50 THR CA B 50 THR N 141 191 7658622.09 . 601571.5 . 6.873538838 . 55.83015159 . 117.9689179 . B 51 LEU H B 51 LEU CA B 51 LEU N 28 37 12039676.94 . 990097.9375 . 7.058225816 . 52.97299243 . 120.0548309 . B 52 ALA H B 52 ALA CA B 52 ALA N 398 526 2270532.887 . 242277.0781 . 7.063062762 . 55.85811577 . 119.9983649 . B 52 ALA H B 51 LEU CA B 52 ALA N 330 436 5524407.348 . 487199.2812 . 7.509536953 . 52.98673727 . 113.1658727 . B 53 TYR H B 52 ALA CA B 53 TYR N 91 126 9686293.414 . 711009.1875 . 7.508636585 . 58.14683411 . 113.0891042 . B 53 TYR H B 53 TYR CA B 53 TYR N 180 240 5356572.344 . 451101.8125 . 9.137361235 . 63.50568664 . 124.6353275 . B 56 THR H . . . B 56 THR N 33 48 4538058.971 . 389600.125 . 9.15352444 . 67.25529037 . 124.6901966 . B 56 THR H . . . B 56 THR N 318 422 6581939.803 . 410023.75 . 10.06549337 . 46.91759425 . 107.1487898 . B 57 GLY H B 57 GLY CA B 57 GLY N 306 402 5287108.531 . 315851 . 6.526695952 . 46.86141598 . 118.4079499 . B 58 ILE H B 57 GLY CA B 58 ILE N 117 161 8899040.758 . 663567.125 . 6.517946462 . 63.96144971 . 118.3970235 . B 58 ILE H B 58 ILE CA B 58 ILE N 396 522 4447681.781 . 285565.6562 . 8.622179841 . 55.55597589 . 115.8783811 . B 60 TYR H B 59 ALA CA B 60 TYR N 66 89 7951117.624 . 643123.8125 . 8.595096117 . 62.79039936 . 115.9998 . B 60 TYR H B 60 TYR CA B 60 TYR N 303 398 9945468.482 . 591349.3125 . 8.755172871 . 47.06886614 . 107.6708354 . B 65 GLY H B 65 GLY CA B 65 GLY N 304 399 6400129.363 . 456153 . 8.94723798 . 46.97495214 . 120.2715296 . B 66 VAL H B 65 GLY CA B 66 VAL N 51 70 14469062.76 . 904553.1875 . 8.937375094 . 66.38062273 . 120.2715296 . B 66 VAL H B 66 VAL CA B 66 VAL N 47 66 8307959.154 . 661630.8125 . 7.092411208 . 47.60880169 . 106.0463479 . B 67 GLY H B 67 GLY CA B 67 GLY N 308 406 4578653.027 . 365783.5625 . 7.094266519 . 66.50445559 . 105.9577006 . B 67 GLY H B 66 VAL CA B 67 GLY N 9 15 10262396.06 . 784939.8125 . 7.619040705 . 67.08140748 . 123.0895151 . B 69 VAL H B 69 VAL CA B 69 VAL N 144 194 8851527.809 . 617994.3125 . 8.208843308 . 58.11534639 . 117.4889021 . B 70 LEU H B 70 LEU CA B 70 LEU N 394 520 12794435.07 . 718127.3125 . 8.819026966 . 58.13136908 . 119.1309537 . B 71 ILE H B 70 LEU CA B 71 ILE N 399 527 14071480.34 . 650394.4375 . 8.822344493 . 64.19563246 . 119.1956048 . B 71 ILE H B 71 ILE CA B 71 ILE N 340 451 4086844.167 . 366615.1562 . 7.934178099 . 64.06467745 . 119.4162566 . B 72 SER H . . . B 72 SER N 29 39 17484375.02 . 1245976.625 . 7.9356762 . 63.14514382 . 119.4086354 . B 72 SER H B 72 SER CA B 72 SER N 369 488 20747500.53 . 1195700.125 . 8.153273875 . 58.12667587 . 121.1060019 . B 73 LEU H B 73 LEU CA B 73 LEU N 370 489 5259066.588 . 287117.75 . 8.146440162 . 63.04351088 . 121.1060019 . B 73 LEU H B 72 SER CA B 73 LEU N 368 487 29103421.03 . 2109503.75 . 8.670719925 . 58.09900793 . 120.0103457 . B 74 LEU H B 73 LEU CA B 74 LEU N 110 149 29036454.22 . 2116978.75 . 8.66997389 . 58.17922323 . 120.0477408 . B 74 LEU H B 74 LEU CA B 74 LEU N 108 147 10785197.19 . 749864.5 . 8.507000452 . 62.40995201 . 116.9049883 . B 75 SER H B 75 SER CA B 75 SER N 243 318 10188659.1 . 600279.9375 . 8.503997236 . 58.36297066 . 116.9172672 . B 75 SER H B 74 LEU CA B 75 SER N 31 46 30001959.95 . 2093335.75 . 7.793284018 . 59.22657868 . 124.4370816 . B 76 TRP H B 76 TRP CA B 76 TRP N 271 355 3453806.957 . 386738.25 . 7.798113483 . 62.57154105 . 124.3437472 . B 76 TRP H B 75 SER CA B 76 TRP N 88 123 14409513.8 . 1019930.438 . 8.675018844 . 47.00340296 . 105.3294376 . B 77 GLY H B 77 GLY CA B 77 GLY N 309 408 4072616.892 . 405127.1562 . 8.674597205 . 59.32548067 . 105.3090266 . B 77 GLY H B 76 TRP CA B 77 GLY N 81 111 11723926.84 . 799630.125 . 8.202057012 . 58.52032864 . 113.353518 . B 78 PHE H B 78 PHE CA B 78 PHE N 226 296 5846022.066 . 370725.1875 . 8.202528412 . 46.97839513 . 113.4609547 . B 78 PHE H B 77 GLY CA B 78 PHE N 119 163 13142064.04 . 922189.875 . 7.179704524 . 56.89447186 . 114.0248816 . B 79 PHE H B 79 PHE CA B 79 PHE N 322 426 5248666.398 . 305744.4062 . 7.176671706 . 58.38010955 . 114.0425757 . B 79 PHE H B 78 PHE CA B 79 PHE N 321 425 9920579.223 . 749881.625 . 7.918919147 . 56.82828723 . 108.8691034 . B 80 GLY H . . . B 80 GLY N 230 300 9920579.223 . 749881.625 . 7.916575717 . 56.83720563 . 108.8884347 . B 80 GLY H B 79 PHE CA B 80 GLY N 86 121 59227216.5 . 4892452.5 . 7.916889369 . 46.63322612 . 108.8987536 . B 80 GLY H B 80 GLY CA B 80 GLY N 196 259 54731941.16 . 3833845.25 . 7.736893931 . 55.15595389 . 120.2991814 . B 81 GLN H B 81 GLN CA B 81 GLN N 197 260 12087478.82 . 1054400.5 . 7.738274921 . 46.62543677 . 120.3182803 . B 81 GLN H B 80 GLY CA B 81 GLN N 118 162 87299910.5 . 6792374 . 8.232682246 . 56.03422088 . 123.7416724 . B 82 ARG H B 82 ARG CA B 82 ARG N 250 327 40840478.34 . 2968462 . 8.231995438 . 55.15485298 . 123.70913 . B 82 ARG H B 81 GLN CA B 82 ARG N 102 137 63328475.09 . 4554696 . 8.057797448 . 54.03501473 . 124.2771892 . B 83 LEU H B 83 LEU CA B 83 LEU N 237 311 39274705.88 . 3017670.25 . 8.057110352 . 56.025453 . 124.2807879 . B 83 LEU H B 82 ARG CA B 83 LEU N 203 270 21602853.38 . 1534535.625 . 7.465195482 . 54.03425881 . 120.4396985 . B 84 ASP H B 83 LEU CA B 84 ASP N 64 87 66800013.12 . 5379248 . 7.464823537 . 51.31854415 . 120.4873235 . B 84 ASP H B 84 ASP CA B 84 ASP N 284 371 93137685.12 . 7110214 . 8.727041482 . 59.56673846 . 118.8060297 . B 85 LEU H B 85 LEU CA B 85 LEU N 283 370 77043900.75 . 5867276 . 8.725836599 . 51.32380267 . 118.8060297 . B 85 LEU H B 84 ASP CA B 85 LEU N 136 183 19210691.73 . 1412744.625 . 7.467775842 . 66.40455976 . 117.4983272 . B 87 ALA H B 86 PRO CA B 87 ALA N 2 3 53312848.81 . 4070193.25 . 7.46878402 . 55.57489369 . 117.5752936 . B 87 ALA H B 87 ALA CA B 87 ALA N 240 314 11434240.88 . 845146.6875 . 7.910268747 . 55.55818869 . 117.9302313 . B 88 ILE H B 87 ALA CA B 88 ILE N 106 143 21167025.45 . 1511336.75 . 7.914531185 . 64.81365468 . 117.9404734 . B 88 ILE H B 88 ILE CA B 88 ILE N 154 210 26057424.17 . 1852783.125 . 8.649450651 . 64.60181535 . 119.4067043 . B 89 ILE H B 89 ILE CA B 89 ILE N 337 448 26057424.17 . 1852783.125 . 8.649022493 . 64.71799555 . 119.4067043 . B 89 ILE H B 88 ILE CA B 89 ILE N 146 197 17718429.38 . 1444875 . 8.809168139 . 64.51141873 . 107.2377075 . B 90 GLY H . . . B 90 GLY N 5 10 64610106 . 5016792 . 8.794692032 . 47.79715719 . 107.2766958 . B 90 GLY H B 90 GLY CA B 90 GLY N 224 294 16979212.22 . 1070932 . 8.548045505 . 60.0142555 . 119.598045 . B 91 MET H B 91 MET CA B 91 MET N 277 364 7019961.594 . 428986.9375 . 8.544983321 . 47.79728042 . 119.598045 . B 91 MET H B 90 GLY CA B 91 MET N 105 142 10156839.26 . 688194.6875 . 8.116366385 . 64.96140209 . 115.910007 . B 95 CYS H . . . B 95 CYS N 373 494 8236182.516 . 455836.6875 . 8.114668933 . 65.2108877 . 115.9226652 . B 95 CYS H . . . B 95 CYS N 286 373 7115041.391 . 401418.7188 . 8.401499739 . 58.40975797 . 118.8571569 . B 100 ILE H . . . B 100 ILE N 241 315 7447657.133 . 416857.625 . 8.383958486 . 66.07042275 . 118.8051465 . B 100 ILE H B 100 ILE CA B 100 ILE N 156 212 6955896.277 . 381971.0938 . 7.781771799 . 56.64195782 . 118.4145403 . B 101 ILE H . . . B 101 ILE N 289 378 7950641.246 . 647456.3125 . 7.783128251 . 65.87635322 . 118.4480341 . B 101 ILE H B 101 ILE CA B 101 ILE N 130 177 19923718.62 . 1544531.5 . 8.158420169 . 56.76068756 . 115.3012293 . B 102 ASN H B 102 ASN CA B 102 ASN N 294 386 7407569.957 . 611686.375 . 8.157521784 . 65.92193069 . 115.2904122 . B 102 ASN H B 101 ILE CA B 102 ASN N 296 388 17526537.67 . 876880.9375 . 8.445546932 . 56.65739133 . 114.5530265 . B 103 LEU H B 102 ASN CA B 103 LEU N 78 107 22903912.03 . 1497760.375 . 8.443476741 . 56.44732474 . 114.5420679 . B 103 LEU H B 103 LEU CA B 103 LEU N 129 176 20654143.59 . 1396098.375 . 7.772767531 . 54.82178355 . 114.1318554 . B 104 LEU H B 104 LEU CA B 104 LEU N 297 389 6937301.609 . 399077.9375 . 7.768373161 . 56.4419848 . 114.1465434 . B 104 LEU H B 103 LEU CA B 104 LEU N 127 173 22653845.36 . 1695380.875 . 7.509507311 . 58.2465584 . 111.7020755 . B 105 SER H B 105 SER CA B 105 SER N 256 333 7284803.297 . 538196.8125 . 7.513850359 . 54.9004668 . 111.7437595 . B 105 SER H B 104 LEU CA B 105 SER N 165 222 5934132.43 . 504591.0938 . 10.05215691 . 58.16610636 . 129.0986601 . B 106 ARG H B 105 SER CA B 106 ARG N 18 27 12220952.92 . 855473.375 . 10.05124619 . 55.08504169 . 129.1212603 . B 106 ARG H B 106 ARG CA B 106 ARG N 327 433 5178427.047 . 260842.875 . 8.49429171 . 55.11595603 . 117.6284735 . B 107 SER H B 106 ARG CA B 107 SER N 128 174 15686033.73 . 1201207.875 . 8.496916692 . 60.0545454 . 117.6100459 . B 107 SER H B 107 SER CA B 107 SER N 77 106 48878622.44 . 3721161.75 . 7.608195069 . 58.39424844 . 114.0204945 . B 108 THR H B 108 THR CA B 108 THR N 221 290 8955271.898 . 641510.625 . 7.611709716 . 60.07720717 . 114.0321856 . B 108 THR H B 107 SER CA B 108 THR N 191 252 207004498.4 . 16993538 . 7.802717433 . 63.3549387 . 123.2882539 . B 110 HIS H B 109 PRO CA B 110 HIS N 54 73 450289875.8 . 36899668 . 7.802950907 . 56.77870218 . 123.2902867 . B 110 HIS H B 110 HIS CA B 110 HIS N ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . ppm . . . . . . 51027 1 2 . . C 13 C . . . ppm . . . . . . 51027 1 3 . . N 15 N . . . ppm . . . . . . 51027 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 51027 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D HNCO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; _nef_spectrum_dimension.dimension_id _nef_spectrum_dimension.axis_unit _nef_spectrum_dimension.axis_code _nef_spectrum_dimension.spectrometer_frequency _nef_spectrum_dimension.spectral_width _nef_spectrum_dimension.value_first_point _nef_spectrum_dimension.folding _nef_spectrum_dimension.absolute_peak_positions _nef_spectrum_dimension.is_acquisition 1 ppm 1H 899.7540283 7.262375446 12.70216742 circular true true 2 ppm 13C 226.2819977 16.36764807 184.5288253 circular true false 3 ppm 15N 91.18199921 33.23356589 133.4917829 circular true false _nef_peak.index _nef_peak.peak_id _nef_peak.volume _nef_peak.volume_uncertainty _nef_peak.height _nef_peak.height_uncertainty _nef_peak.position_1 _nef_peak.position_uncertainty_1 _nef_peak.position_2 _nef_peak.position_uncertainty_2 _nef_peak.position_3 _nef_peak.position_uncertainty_3 _nef_peak.chain_code_1 _nef_peak.sequence_code_1 _nef_peak.residue_name_1 _nef_peak.atom_name_1 _nef_peak.chain_code_2 _nef_peak.sequence_code_2 _nef_peak.residue_name_2 _nef_peak.atom_name_2 _nef_peak.chain_code_3 _nef_peak.sequence_code_3 _nef_peak.residue_name_3 _nef_peak.atom_name_3 198 244 21552720.78 . 636416.4375 . 8.192462514 . 177.8906412 . 116.8214224 . A 4 TYR H A 3 PRO C A 4 TYR N 9 11 7777122.617 . 428356.75 . 7.810538418 . 178.5352453 . 120.4618202 . A 5 ILE H A 4 TYR C A 5 ILE N 100 126 22725799.25 . 1393932.75 . 7.002905216 . 178.4115739 . 119.0848181 . A 6 TYR H A 5 ILE C A 6 TYR N 75 97 14184110.66 . 805375 . 7.758862363 . 178.3316765 . 119.9247503 . A 7 LEU H A 6 TYR C A 7 LEU N 61 79 20973329.53 . 1241102.125 . 8.667306366 . 179.0460157 . 106.4076746 . A 8 GLY H A 7 LEU C A 8 GLY N 189 235 60157002.62 . 3486705 . 8.77149942 . 175.8578236 . 109.6673269 . A 9 GLY H A 8 GLY C A 9 GLY N 31 48 29300921.44 . 1743759.5 . 8.91246511 . 174.5539662 . 124.688182 . A 10 ALA H A 9 GLY C A 10 ALA N 209 256 9348035.879 . 444572.6562 . 8.503373666 . 177.9363256 . 108.3796458 . A 17 GLY H A 16 ILE C A 17 GLY N 78 100 23772314.66 . 1288073.5 . 8.203286638 . 178.7017412 . 121.637089 . A 21 MET H A 20 LEU C A 21 MET N 15 21 14511682.53 . 844226.1875 . 7.646224751 . 181.7428919 . 124.915329 . A 22 LYS H A 21 MET C A 22 LYS N 197 243 9455725.836 . 642993.25 . 7.466576637 . 178.4812871 . 118.8468006 . A 23 PHE H A 22 LYS C A 23 PHE N 57 75 14774249.34 . 854546.8125 . 7.976192798 . 176.2932649 . 113.8344297 . A 24 SER H A 23 PHE C A 24 SER N 36 54 28446087.88 . 1785713.875 . 7.700092105 . 173.7844884 . 121.1088363 . A 25 GLU H A 24 SER C A 25 GLU N 105 131 14374909.47 . 867328.9375 . 9.382441311 . 178.069397 . 112.0464107 . A 26 GLY H A 25 GLU C A 26 GLY N 34 52 21118524.56 . 942803.375 . 7.935020549 . 174.9380057 . 113.5966581 . A 27 PHE H A 26 GLY C A 27 PHE N 183 223 11799808.66 . 588570.875 . 7.534165015 . 174.3251727 . 102.3859612 . A 28 THR H A 27 PHE C A 28 THR N 80 103 15339346 . 805620.4375 . 7.392148632 . 175.267347 . 119.8159265 . A 29 ARG H A 28 THR C A 29 ARG N 196 242 34673918.31 . 2062755.5 . 9.075141412 . 178.2979295 . 131.2188337 . A 30 LEU H A 29 ARG C A 30 LEU N 91 115 38545535.38 . 2389485.25 . 9.325402225 . 177.5909388 . 119.1940126 . A 31 TRP H A 30 LEU C A 31 TRP N 3 3 17671085.72 . 996221.5625 . 7.40897883 . 179.57835 . 115.8919828 . A 33 SER H A 32 PRO C A 33 SER N 195 241 103357287.2 . 4403146 . 8.39286712 . 175.1161518 . 122.2524633 . A 34 VAL H A 33 SER C A 34 VAL N 161 192 29868298.31 . 1424312.75 . 8.802258648 . 178.6508137 . 105.0266758 . A 35 GLY H A 34 VAL C A 35 GLY N 194 240 37098065.69 . 2058355.25 . 8.232720231 . 174.8223787 . 121.1185461 . A 36 THR H A 35 GLY C A 36 THR N 193 239 74124433.5 . 3985487.25 . 7.477541206 . 175.5825885 . 119.3632463 . A 37 ILE H A 36 THR C A 37 ILE N 7 7 11725905.62 . 623306.1875 . 8.287533185 . 178.373717 . 118.7903331 . A 38 ILE H A 37 ILE C A 38 ILE N 85 108 37695056.56 . 2225557.75 . 8.187740572 . 177.9124045 . 116.4333038 . A 39 CYS H A 38 ILE C A 39 CYS N 192 238 33889424.44 . 2081994.5 . 8.52137202 . 177.6950616 . 119.1501369 . A 40 TYR H A 39 CYS C A 40 TYR N 191 237 15626204.69 . 907939.625 . 8.481221017 . 178.6881402 . 117.8754691 . A 41 CYS H A 40 TYR C A 41 CYS N 152 183 30782457.12 . 1787412.875 . 8.325215072 . 176.7302931 . 119.6430157 . A 42 ALA H A 41 CYS C A 42 ALA N 66 84 14674371.81 . 856245.5 . 8.542384572 . 178.7295254 . 112.2487343 . A 43 SER H A 42 ALA C A 43 SER N 118 147 16193711.41 . 886076.6875 . 7.39306418 . 180.2717037 . 114.5799735 . A 49 GLN H A 48 ALA C A 49 GLN N 88 111 5588228.461 . 305298.375 . 7.262212327 . 176.9072419 . 119.8732887 . A 51 LEU H . . . A 51 LEU N 58 76 9679515.297 . 642000.8125 . 7.075990825 . 177.3613778 . 118.9425337 . A 52 ALA H A 51 LEU C A 52 ALA N 21 34 10476911.67 . 533801.1875 . 7.680266504 . 177.7989306 . 113.8077347 . A 53 TYR H A 52 ALA C A 53 TYR N 116 145 15612996.3 . 881249.8125 . 8.218094745 . 177.8526986 . 118.2760697 . A 56 THR H A 55 PRO C A 56 THR N 154 185 16717573.97 . 981712.375 . 8.737184052 . 176.0354071 . 107.4971674 . A 57 GLY H A 56 THR C A 57 GLY N 55 73 14022225.47 . 811901.6875 . 6.860405164 . 176.2926068 . 119.4561068 . A 58 ILE H A 57 GLY C A 58 ILE N 185 230 8986699.953 . 492150.1875 . 7.92946619 . 177.2808378 . 121.2247062 . A 59 ALA H A 58 ILE C A 59 ALA N 89 113 10141616.52 . 667787.0625 . 8.752125092 . 179.7834318 . 114.9049059 . A 60 TYR H A 59 ALA C A 60 TYR N 1 1 23081492.41 . 1303609.125 . 8.273274103 . 177.9554596 . 108.4129221 . A 65 GLY H A 64 SER C A 65 GLY N 138 169 11456423.62 . 697239.0625 . 8.904164037 . 174.8362975 . 119.9578054 . A 66 VAL H A 65 GLY C A 66 VAL N 20 32 7185906.062 . 384795.6562 . 7.224695991 . 178.429972 . 106.6972519 . A 67 GLY H A 66 VAL C A 67 GLY N 128 159 19932743.59 . 1169174 . 8.274458923 . 175.0035603 . 120.0645666 . A 68 ILE H A 67 GLY C A 68 ILE N 17 25 13800528.3 . 842222.0625 . 7.405156628 . 179.1815639 . 119.5651558 . A 69 VAL H A 68 ILE C A 69 VAL N 173 207 17839762.91 . 1161384.375 . 8.18596734 . 177.7288478 . 115.265576 . A 75 SER H . . . A 75 SER N 24 39 25402272.94 . 1540669 . 7.712604179 . 176.8226664 . 124.6956618 . A 76 TRP H A 75 SER C A 76 TRP N 70 89 6724473.016 . 423776.125 . 8.185937832 . 177.8826051 . 103.9091889 . A 77 GLY H A 76 TRP C A 77 GLY N 203 249 6137657.781 . 346069.625 . 8.460307115 . 173.9328099 . 114.6494653 . A 78 PHE H A 77 GLY C A 78 PHE N 202 248 9874548.734 . 768308.875 . 6.83731038 . 179.7555248 . 112.1697283 . A 79 PHE H A 78 PHE C A 79 PHE N 125 154 21746050.84 . 1228559.25 . 7.438105873 . 176.8136405 . 108.8344574 . A 80 GLY H A 79 PHE C A 80 GLY N 49 67 15218441.09 . 932351.75 . 7.679290969 . 175.183668 . 119.4343691 . A 81 GLN H A 80 GLY C A 81 GLN N 94 119 17612980.09 . 1073524.375 . 7.76067489 . 174.3493489 . 125.7376366 . A 82 ARG H A 81 GLN C A 82 ARG N 14 20 20111521.34 . 1268461.875 . 6.521569543 . 175.4706587 . 122.7932678 . A 83 LEU H A 82 ARG C A 83 LEU N 16 24 33491342.9 . 1392233.625 . 7.480300012 . 175.231186 . 119.0948911 . A 84 ASP H A 83 LEU C A 84 ASP N 135 166 90091697.38 . 5003584 . 8.722454632 . 175.5682926 . 118.4731111 . A 85 LEU H A 84 ASP C A 85 LEU N 53 71 38803259.81 . 2252477.25 . 7.526022833 . 177.9730975 . 117.4141425 . A 87 ALA H A 86 PRO C A 87 ALA N 107 133 15865975.84 . 963819.1875 . 8.296811652 . 179.3617721 . 118.4302492 . A 88 ILE H A 87 ALA C A 88 ILE N 201 247 33687337.25 . 1908093 . 8.714209085 . 178.4243733 . 119.2665803 . A 89 ILE H A 88 ILE C A 89 ILE N 200 246 38741371.7 . 1818813.875 . 8.829406655 . 178.5625132 . 107.5124556 . A 90 GLY H A 89 ILE C A 90 GLY N 29 46 13202176.38 . 885994.875 . 8.664561172 . 175.8191573 . 120.7483111 . A 91 MET H A 90 GLY C A 91 MET N 199 245 13759699.56 . 899464.4375 . 8.548948613 . 178.6202898 . 119.9858512 . A 92 MET H A 91 MET C A 92 MET N 23 38 5468050.805 . 353151.8125 . 7.347403328 . 177.0320266 . 114.2604662 . A 102 ASN H A 101 ILE C A 102 ASN N 180 214 11707345 . 649363.0625 . 8.342034338 . 176.2154848 . 115.0832742 . A 103 LEU H A 102 ASN C A 103 LEU N 127 158 15332102.19 . 835481.3125 . 7.712437459 . 177.9694261 . 114.364869 . A 104 LEU H A 103 LEU C A 104 LEU N 65 83 25621775.06 . 1685118.75 . 7.11394993 . 176.9544039 . 112.7764699 . A 105 SER H A 104 LEU C A 105 SER N 43 61 34554777.44 . 2193955.75 . 9.2430024 . 175.5510258 . 127.0628963 . A 106 ARG H A 105 SER C A 106 ARG N 111 138 95294775.62 . 6462856 . 8.375508033 . 176.6872507 . 117.1668475 . A 107 SER H A 106 ARG C A 107 SER N 19 31 106097585.1 . 6990249.5 . 7.814584524 . 174.3648609 . 117.2515375 . A 108 THR H A 107 SER C A 108 THR N 174 208 387417447 . 26002746 . 7.914530663 . 175.9687682 . 123.5620836 . A 110 HIS H A 109 PRO C A 110 HIS N 106 132 128266929.8 . 7704939 . 8.392300426 . 175.0711854 . 122.6428175 . B 2 ASN H . . . B 2 ASN N 40 58 26406526.5 . 1563195.5 . 8.367622887 . 178.1011381 . 116.606568 . B 4 TYR H . . . B 4 TYR N 18 29 11040920.97 . 635058.5625 . 7.783738744 . 178.6425365 . 121.1789525 . B 5 ILE H . . . B 5 ILE N 52 70 22959744.75 . 1440875.5 . 6.907560628 . 178.4017067 . 118.9930427 . B 6 TYR H . . . B 6 TYR N 160 191 20014097.31 . 1184685.125 . 7.990014339 . 178.3925242 . 120.0517756 . B 7 LEU H . . . B 7 LEU N 99 125 27884105.5 . 1723687.25 . 8.741517306 . 179.0239088 . 106.4861062 . B 8 GLY H B 7 LEU C B 8 GLY N 62 80 63400533.31 . 3885237 . 8.756520159 . 175.8117335 . 109.1882838 . B 9 GLY H B 8 GLY C B 9 GLY N 12 16 21407371.91 . 1326285.875 . 8.863584545 . 174.5230647 . 124.8707148 . B 10 ALA H . . . B 10 ALA N 54 72 14133589.94 . 792671.1875 . 8.528282342 . 182.4678154 . 122.8915825 . B 11 ILE H . . . B 11 ILE N 120 149 26529108.31 . 1437246.5 . 8.329389228 . 177.3841487 . 120.2461706 . B 12 LEU H . . . B 12 LEU N 159 190 33589008.5 . 1969953.25 . 8.484600313 . 179.1882816 . 119.1395077 . B 13 ALA H . . . B 13 ALA N 33 50 12982371 . 755936.1875 . 8.609684832 . 179.1703767 . 122.3121551 . B 16 ILE H . . . B 16 ILE N 74 94 19321126.5 . 1150970.625 . 8.513897376 . 178.2251704 . 108.5807787 . B 17 GLY H B 16 ILE C B 17 GLY N 139 170 19139010.78 . 1087505.75 . 8.308131551 . 176.4244977 . 120.8129082 . B 20 LEU H . . . B 20 LEU N 101 127 28839634.44 . 1558778 . 8.260348655 . 179.1722635 . 121.3728888 . B 21 MET H B 20 LEU C B 21 MET N 25 40 21631218.81 . 1299885 . 7.756444898 . 181.5023453 . 122.4066868 . B 22 LYS H B 21 MET C B 22 LYS N 155 186 24168064.44 . 1526853 . 7.63240458 . 178.5223159 . 117.8937922 . B 23 PHE H B 22 LYS C B 23 PHE N 175 209 23873603.44 . 1463238.125 . 7.909927149 . 175.9222495 . 115.0107736 . B 24 SER H B 23 PHE C B 24 SER N 47 65 26888431.34 . 1667186.25 . 8.134400237 . 173.9589713 . 122.1521559 . B 25 GLU H B 24 SER C B 25 GLU N 147 178 16223325.69 . 1016327.688 . 9.141297039 . 178.1834533 . 112.9823081 . B 26 GLY H B 25 GLU C B 26 GLY N 71 91 26437743.34 . 1322506.875 . 7.941311685 . 174.8946444 . 114.0718062 . B 27 PHE H B 26 GLY C B 27 PHE N 129 160 13594316.36 . 709774.75 . 7.559462665 . 174.280392 . 102.4337774 . B 28 THR H B 27 PHE C B 28 THR N 26 42 18242313.59 . 1096428.625 . 7.549895911 . 175.5226087 . 120.7346058 . B 29 ARG H B 28 THR C B 29 ARG N 208 255 30800904.62 . 1938727 . 8.935804869 . 178.0351422 . 130.896443 . B 30 LEU H B 29 ARG C B 30 LEU N 86 109 34764023.25 . 2173592.5 . 9.200677416 . 177.6598674 . 118.6644649 . B 31 TRP H B 30 LEU C B 31 TRP N 81 104 17846127.38 . 1069505.875 . 7.276848506 . 179.3468145 . 115.5642408 . B 33 SER H B 32 PRO C B 33 SER N 63 81 94965404.62 . 4841908 . 8.395568154 . 175.3165324 . 121.9564863 . B 34 VAL H B 33 SER C B 34 VAL N 102 128 38346361.69 . 2049606.75 . 8.802578336 . 178.6854978 . 105.4500043 . B 35 GLY H B 34 VAL C B 35 GLY N 28 44 28646212.5 . 1476864.125 . 8.289836981 . 174.8447072 . 121.1316337 . B 36 THR H B 35 GLY C B 36 THR N 59 77 80940129.62 . 4505829.5 . 7.488854129 . 175.658008 . 119.3632463 . B 37 ILE H B 36 THR C B 37 ILE N 6 6 21956465.06 . 1146120.375 . 8.293974371 . 177.927392 . 116.7604929 . B 39 CYS H . . . B 39 CYS N 176 210 34406771.06 . 2011619.375 . 8.588342637 . 177.7490564 . 119.1076937 . B 40 TYR H B 39 CYS C B 40 TYR N 133 164 18087469.59 . 1047759.562 . 8.602397431 . 178.5835784 . 117.9078801 . B 41 CYS H B 40 TYR C B 41 CYS N 108 135 14186246.18 . 647165.1875 . 8.371350127 . 176.7370777 . 119.6430157 . B 42 ALA H B 41 CYS C B 42 ALA N 132 163 14674371.81 . 856245.5 . 8.466877 . 178.7310641 . 111.9860172 . B 43 SER H B 42 ALA C B 43 SER N 130 161 10526354.27 . 614145 . 8.30621885 . 177.210828 . 116.0527628 . B 44 PHE H B 43 SER C B 44 PHE N 45 63 6611059.625 . 325044.1562 . 8.602583571 . 179.4726373 . 120.9911973 . B 47 LEU H B 46 LEU C B 47 LEU N 103 129 21227110.97 . 1240964 . 8.747960893 . 180.0573182 . 121.4431627 . B 48 ALA H B 47 LEU C B 48 ALA N 104 130 20250753.78 . 1244207.75 . 7.33252707 . 180.6608444 . 114.8124268 . B 49 GLN H B 48 ALA C B 49 GLN N 211 258 4503076.965 . 245516.8125 . 7.485695574 . 177.2971368 . 107.5359279 . B 50 THR H B 49 GLN C B 50 THR N 8 8 6749407.148 . 481454.5938 . 6.872761241 . 177.2282076 . 117.9336703 . B 51 LEU H B 50 THR C B 51 LEU N 41 59 12467483.73 . 825606.0625 . 7.052440513 . 177.1510136 . 120.0465943 . B 52 ALA H B 51 LEU C B 52 ALA N 126 155 7154892.617 . 449053.6875 . 7.525558383 . 177.3785077 . 113.1903926 . B 53 TYR H B 52 ALA C B 53 TYR N 48 66 5729234.359 . 354735.25 . 9.143459448 . 177.2465951 . 124.6286064 . B 56 THR H . . . B 56 THR N 206 253 7109207.152 . 419653.9375 . 10.0482143 . 176.2027633 . 107.1941483 . B 57 GLY H B 56 THR C B 57 GLY N 156 187 11213500.53 . 659551.0625 . 6.517844755 . 175.9323522 . 118.3844524 . B 58 ILE H B 57 GLY C B 58 ILE N 182 217 8104829.938 . 395005.1875 . 8.310364327 . 176.2981578 . 121.8239623 . B 59 ALA H . . . B 59 ALA N 92 116 8654792.305 . 534025.6875 . 8.588446095 . 179.2433963 . 115.9471422 . B 60 TYR H B 59 ALA C B 60 TYR N 69 87 14616055.88 . 855221.125 . 8.945828168 . 175.0768123 . 120.2555785 . B 66 VAL H B 65 GLY C B 66 VAL N 64 82 7426865.289 . 432581.625 . 7.095666809 . 178.0221141 . 105.989782 . B 67 GLY H B 66 VAL C B 67 GLY N 13 19 9789945.547 . 555313.3125 . 7.61229147 . 178.8411211 . 123.1206359 . B 69 VAL H B 68 ILE C B 69 VAL N 10 12 11118209.41 . 636277.5625 . 8.210962015 . 177.325646 . 117.4889021 . B 70 LEU H B 69 VAL C B 70 LEU N 42 60 16249566.47 . 901909.1875 . 7.94245307 . 178.954574 . 119.4027316 . B 72 SER H B 71 ILE C B 72 SER N 205 251 18715595.75 . 949424.125 . 8.158481305 . 176.6357071 . 121.0636249 . B 73 LEU H B 72 SER C B 73 LEU N 146 177 22308678.5 . 1416065.75 . 8.670961485 . 179.5204521 . 120.0539409 . B 74 LEU H B 73 LEU C B 74 LEU N 144 175 17688123.81 . 1072074.375 . 8.502828011 . 179.5134525 . 116.9322791 . B 75 SER H B 74 LEU C B 75 SER N 46 64 30819883.94 . 1887361.625 . 7.793968343 . 176.7988193 . 124.4445649 . B 76 TRP H B 75 SER C B 76 TRP N 123 152 12883632.61 . 793858.375 . 8.682473338 . 178.138733 . 105.363838 . B 77 GLY H B 76 TRP C B 77 GLY N 115 144 14205846.23 . 873249.3125 . 8.203581282 . 173.7565543 . 113.3635835 . B 78 PHE H B 77 GLY C B 78 PHE N 158 189 13989113 . 869265.9375 . 7.17629354 . 176.3127984 . 114.0475208 . B 79 PHE H B 78 PHE C B 79 PHE N 121 150 46209638.69 . 2840649 . 7.915969532 . 177.0631424 . 108.8861378 . B 80 GLY H B 79 PHE C B 80 GLY N 79 101 44331311.19 . 2811547.5 . 7.739837925 . 174.8387698 . 120.3344496 . B 81 GLN H B 80 GLY C B 81 GLN N 157 188 79024573.38 . 5111647 . 8.231173218 . 175.1735499 . 123.7405818 . B 82 ARG H B 81 GLN C B 82 ARG N 136 167 71788347.88 . 4467835 . 8.059823239 . 176.7319899 . 124.2808896 . B 83 LEU H B 82 ARG C B 83 LEU N 90 114 60538861.75 . 3948667.75 . 7.461829849 . 174.7997567 . 120.4673174 . B 84 ASP H B 83 LEU C B 84 ASP N 44 62 112402520.1 . 7138440.5 . 8.725668275 . 175.5479922 . 118.6890846 . B 85 LEU H B 84 ASP C B 85 LEU N 2 2 43604193.44 . 2550683 . 7.469402008 . 177.8573922 . 117.5875507 . B 87 ALA H B 86 PRO C B 87 ALA N 141 172 18825148.94 . 1028462.625 . 7.915068297 . 179.5168458 . 118.0049559 . B 88 ILE H B 87 ALA C B 88 ILE N 22 35 49396965.56 . 2845646.75 . 8.650969312 . 178.4361851 . 119.4020197 . B 89 ILE H B 88 ILE C B 89 ILE N 11 15 63169202.38 . 3780388.75 . 8.803036019 . 178.5625132 . 107.5124556 . B 90 GLY H B 89 ILE C B 90 GLY N 112 140 15287532.09 . 992953.625 . 8.550618007 . 175.660989 . 119.6807927 . B 91 MET H B 90 GLY C B 91 MET N 140 171 9987760.719 . 586596.375 . 8.115470389 . 179.5948146 . 115.9499304 . B 95 CYS H . . . B 95 CYS N 142 173 19513530.56 . 926518.125 . 8.384766156 . 178.4324462 . 118.8735812 . B 100 ILE H B 99 LEU C B 100 ILE N 188 234 8673170.434 . 479776.9688 . 7.780068542 . 177.837548 . 118.482975 . B 101 ILE H B 100 ILE C B 101 ILE N 172 205 4485580.637 . 304625.7812 . 8.141127197 . 177.3629143 . 115.2829297 . B 102 ASN H B 101 ILE C B 102 ASN N 110 137 15132782.84 . 928781.125 . 8.439267947 . 176.7173365 . 114.5170372 . B 103 LEU H B 102 ASN C B 103 LEU N 171 203 16833348.58 . 962862 . 7.780881146 . 178.4843917 . 114.1176715 . B 104 LEU H B 103 LEU C B 104 LEU N 167 198 18252250.34 . 1099303.75 . 7.504707353 . 177.262546 . 111.7236304 . B 105 SER H B 104 LEU C B 105 SER N 30 47 15013670.19 . 862700.625 . 10.056131 . 176.5103387 . 129.0978255 . B 106 ARG H B 105 SER C B 106 ARG N 168 199 15739007.06 . 929848.6875 . 8.496911682 . 177.3039152 . 117.5934226 . B 107 SER H B 106 ARG C B 107 SER N 109 136 42595509.19 . 2693904.75 . 7.60599684 . 173.5682646 . 114.0067427 . B 108 THR H B 107 SER C B 108 THR N 72 92 591754146 . 41621744 . 7.805849401 . 175.9906791 . 123.2941152 . B 110 HIS H B 109 PRO C B 110 HIS N ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . ppm . . . . . . 51027 2 2 . . C 13 C . . . ppm . . . . . . 51027 2 3 . . N 15 N . . . ppm . . . . . . 51027 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 51027 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D HNCOCA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; _nef_spectrum_dimension.dimension_id _nef_spectrum_dimension.axis_unit _nef_spectrum_dimension.axis_code _nef_spectrum_dimension.spectrometer_frequency _nef_spectrum_dimension.spectral_width _nef_spectrum_dimension.value_first_point _nef_spectrum_dimension.folding _nef_spectrum_dimension.absolute_peak_positions _nef_spectrum_dimension.is_acquisition 1 ppm 1H 600.0130005 7.104964055 12.59264661 circular true true 2 ppm 13C 150.8809967 30.12609392 71.13004831 circular true false 3 ppm 15N 60.80599976 32.8914911 133.3577481 circular true false _nef_peak.index _nef_peak.peak_id _nef_peak.volume _nef_peak.volume_uncertainty _nef_peak.height _nef_peak.height_uncertainty _nef_peak.position_1 _nef_peak.position_uncertainty_1 _nef_peak.position_2 _nef_peak.position_uncertainty_2 _nef_peak.position_3 _nef_peak.position_uncertainty_3 _nef_peak.chain_code_1 _nef_peak.sequence_code_1 _nef_peak.residue_name_1 _nef_peak.atom_name_1 _nef_peak.chain_code_2 _nef_peak.sequence_code_2 _nef_peak.residue_name_2 _nef_peak.atom_name_2 _nef_peak.chain_code_3 _nef_peak.sequence_code_3 _nef_peak.residue_name_3 _nef_peak.atom_name_3 170 175 8895335.59 . 678832.25 . 8.201231193 . 64.44849137 . 116.7178942 . A 4 TYR H A 3 PRO CA A 4 TYR N 143 144 5385596.949 . 542493.5625 . 8.18182193 . 64.4669492 . 116.7442762 . A 4 TYR H A 3 PRO CA A 4 TYR N 140 141 1236524.817 . 87921.51562 . 7.803708555 . 61.59493055 . 120.4618202 . A 5 ILE H A 4 TYR CA A 5 ILE N 101 102 4652121.96 . 313028.0938 . 7.017191958 . 64.49867585 . 119.0527854 . A 6 TYR H A 5 ILE CA A 6 TYR N 139 140 1019653.681 . 49386.53906 . 7.765650758 . 61.22074668 . 119.8902262 . A 7 LEU H A 6 TYR CA A 7 LEU N 112 113 7064757.129 . 451419.5 . 8.672032741 . 57.68671779 . 106.3830621 . A 8 GLY H A 7 LEU CA A 8 GLY N 118 119 16745464.14 . 1342947.5 . 8.773976617 . 47.36946396 . 109.4148107 . A 9 GLY H A 8 GLY CA A 9 GLY N 7 8 4177704.937 . 154484.3281 . 8.911972492 . 47.73903515 . 124.5655716 . A 10 ALA H A 9 GLY CA A 10 ALA N 171 177 -303896.1985 . 23472.88477 . 8.208951948 . 57.95157468 . 121.6035342 . A 21 MET H . . . A 21 MET N 167 172 2265530.872 . 191295.6562 . 7.656306407 . 59.39697083 . 124.8932204 . A 22 LYS H A 21 MET CA A 22 LYS N 166 171 2599555.568 . 223585.1406 . 7.462501779 . 59.77197861 . 118.782654 . A 23 PHE H A 22 LYS CA A 23 PHE N 87 88 266293.1973 . 8436.977539 . 7.980067854 . 59.9995099 . 113.8191873 . A 24 SER H A 23 PHE CA A 24 SER N 29 30 5363867.269 . 436725.375 . 7.722563915 . 60.68670054 . 121.4313874 . A 25 GLU H A 24 SER CA A 25 GLU N 165 170 3004056.997 . 180678.8125 . 9.38414552 . 56.04614568 . 112.0528712 . A 26 GLY H A 25 GLU CA A 26 GLY N 88 89 4121615.06 . 127373.2031 . 7.939664307 . 46.35193467 . 113.5805361 . A 27 PHE H A 26 GLY CA A 27 PHE N 115 116 290207.0664 . -29041.37305 . 7.533211936 . 59.76814966 . 102.2903644 . A 28 THR H A 27 PHE CA A 28 THR N 125 126 552134.6606 . 47473.22656 . 7.426559037 . 62.0481756 . 119.6412522 . A 29 ARG H A 28 THR CA A 29 ARG N 117 118 9240399.562 . 558264.625 . 9.078592009 . 54.28924072 . 131.2207075 . A 30 LEU H A 29 ARG CA A 30 LEU N 3 4 12365978.83 . 864933.5 . 9.330741561 . 60.142218 . 119.1875955 . A 31 TRP H A 30 LEU CA A 31 TRP N 75 76 2084592.342 . 90509.55469 . 7.410061145 . 65.59520634 . 115.9076642 . A 33 SER H A 32 PRO CA A 33 SER N 123 124 4837432.838 . 156952.625 . 8.387730906 . 64.02849917 . 122.0812795 . A 34 VAL H A 33 SER CA A 34 VAL N 108 109 3819847.023 . 24420.80859 . 8.808753617 . 66.80153989 . 105.0266758 . A 35 GLY H A 34 VAL CA A 35 GLY N 173 179 8923049.219 . 602477.75 . 8.240097993 . 47.87344142 . 121.3686673 . A 36 THR H A 35 GLY CA A 36 THR N 172 178 7490705.578 . 491135.3438 . 7.475904744 . 68.65148849 . 119.3793727 . A 37 ILE H A 36 THR CA A 37 ILE N 146 147 1141511.933 . 106714.2188 . 8.294627705 . 65.4816321 . 118.7285956 . A 38 ILE H A 37 ILE CA A 38 ILE N 73 74 3102431.463 . 145749.6406 . 8.217258548 . 65.72094097 . 116.4410705 . A 39 CYS H A 38 ILE CA A 39 CYS N 145 146 4157984.385 . 91227.16406 . 8.536950342 . 65.43502053 . 119.0880522 . A 40 TYR H A 39 CYS CA A 40 TYR N 63 64 3588129.714 . 184710.3281 . 8.473466012 . 60.01420911 . 117.867527 . A 41 CYS H A 40 TYR CA A 41 CYS N 44 45 3133338.928 . 64094.97656 . 8.336076298 . 65.1924865 . 119.5965872 . A 42 ALA H A 41 CYS CA A 42 ALA N 144 145 5866105.618 . 358633.5625 . 8.539810966 . 55.2248291 . 112.3648331 . A 43 SER H A 42 ALA CA A 43 SER N 82 83 5346875.186 . 225882.5312 . 7.397843213 . 54.91770964 . 114.5722006 . A 49 GLN H . . . A 49 GLN N 100 101 3616303.263 . 269497.125 . 7.086240876 . 56.02561843 . 118.9778846 . A 52 ALA H A 51 LEU CA A 52 ALA N 174 180 2974020.269 . 206176.8594 . 7.687080319 . 53.07662285 . 113.6589381 . A 53 TYR H A 52 ALA CA A 53 TYR N 58 59 489218.041 . 16711.12109 . 8.219624842 . 62.95912634 . 118.2332398 . A 56 THR H A 55 PRO CA A 56 THR N 133 134 1172716.388 . 97614.57812 . 8.732889328 . 66.14844956 . 107.5532136 . A 57 GLY H A 56 THR CA A 57 GLY N 132 133 2536593.507 . 171225.75 . 6.848170727 . 47.56349018 . 119.4353153 . A 58 ILE H A 57 GLY CA A 58 ILE N 124 125 439882.2031 . 7372.640625 . 7.921738988 . 64.59689552 . 121.2045821 . A 59 ALA H A 58 ILE CA A 59 ALA N 79 80 1297756.484 . 144348.8594 . 8.755015378 . 55.67910925 . 114.8947288 . A 60 TYR H B 59 ALA CA A 60 TYR N 95 96 3026608.454 . 244864.7344 . 8.269585627 . 65.20507352 . 108.431246 . A 65 GLY H . . . A 65 GLY N 157 160 1522105.479 . 73416.19531 . 8.90687205 . 48.1275441 . 119.9436703 . A 66 VAL H A 65 GLY CA A 66 VAL N 105 106 474640.0552 . 36803.61328 . 7.240200669 . 66.19006314 . 106.6878773 . A 67 GLY H A 66 VAL CA A 67 GLY N 175 182 5099170.322 . 331960.0312 . 8.284527453 . 47.52812647 . 120.1961586 . A 68 ILE H A 67 GLY CA A 68 ILE N 169 174 3202204.624 . 211929.2344 . 7.411586911 . 65.91556003 . 119.5200982 . A 69 VAL H A 68 ILE CA A 69 VAL N 137 138 -620431.875 . -2431.818359 . 7.706671493 . 62.81028581 . 124.7166122 . A 76 TRP H A 75 SER CA A 76 TRP N 113 114 2254557.691 . 136313.375 . 8.177530278 . 59.23794745 . 103.9682282 . A 77 GLY H A 76 TRP CA A 77 GLY N 149 150 -889578.3462 . -27349.14844 . 8.4570136 . 47.34922508 . 114.5601183 . A 78 PHE H A 77 GLY CA A 78 PHE N 148 149 520755.4561 . 60882.42578 . 6.820209943 . 58.86935961 . 112.1842424 . A 79 PHE H A 78 PHE CA A 79 PHE N 93 94 2631653.839 . 113700.0703 . 7.430556498 . 55.51014914 . 108.8374507 . A 80 GLY H A 79 PHE CA A 80 GLY N 46 47 -332060.1357 . -8972.280273 . 7.674244563 . 46.46095467 . 119.4364237 . A 81 GLN H A 80 GLY CA A 81 GLN N 4 5 2027226.639 . 167502.9219 . 7.75623065 . 55.35398793 . 125.7293154 . A 82 ARG H A 81 GLN CA A 82 ARG N 98 99 1240877.796 . 110328.7031 . 6.513960859 . 55.55384306 . 122.7669905 . A 83 LEU H A 82 ARG CA A 83 LEU N 51 52 3378098.648 . 70308.45312 . 7.490580296 . 52.96807814 . 119.0543063 . A 84 ASP H A 83 LEU CA A 84 ASP N 53 54 24822504.33 . 972722.125 . 8.726927183 . 51.1566532 . 118.4731111 . A 85 LEU H A 84 ASP CA A 85 LEU N 68 69 8542282.004 . 595718 . 7.528566606 . 66.38455259 . 117.3680983 . A 87 ALA H A 86 PRO CA A 87 ALA N 57 58 3486690.188 . 198082.6562 . 8.305433381 . 55.49534765 . 118.3668671 . A 88 ILE H A 87 ALA CA A 88 ILE N 161 164 3475941.406 . 207201.8125 . 8.716840431 . 65.53675163 . 119.2064838 . A 89 ILE H A 88 ILE CA A 89 ILE N 120 121 11192561.54 . 598380.3125 . 8.827836496 . 64.60063108 . 107.2507329 . A 90 GLY H A 89 ILE CA A 90 GLY N 31 32 3037063.402 . 110741.1719 . 8.662214952 . 47.67132751 . 120.7184321 . A 91 MET H A 90 GLY CA A 91 MET N 147 148 3655394.873 . 246790.125 . 8.551058754 . 59.60985633 . 120.0346764 . A 92 MET H A 91 MET CA A 92 MET N 134 135 1638024.311 . 90976.34375 . 7.344539751 . 65.70648188 . 114.2226736 . A 102 ASN H . . . A 102 ASN N 135 136 1349178.753 . 64816.51562 . 8.343605302 . 56.57727247 . 115.0494035 . A 103 LEU H A 102 ASN CA A 103 LEU N 83 84 3156222.025 . 224922.2969 . 7.712983268 . 56.47954818 . 114.341585 . A 104 LEU H A 103 LEU CA A 104 LEU N 104 105 2606568.075 . 52981.63281 . 7.111758888 . 54.66162114 . 112.7785294 . A 105 SER H A 104 LEU CA A 105 SER N 103 104 3900706.879 . 266279.9062 . 9.235380795 . 57.92648371 . 127.0552916 . A 106 ARG H A 105 SER CA A 106 ARG N 69 70 9463814.938 . 549498.5 . 8.369989756 . 55.5425612 . 117.1702756 . A 107 SER H A 106 ARG CA A 107 SER N 67 68 21608234.85 . 1183359.75 . 7.828585733 . 58.59620459 . 117.2803499 . A 108 THR H A 107 SER CA A 108 THR N 14 15 120652710.3 . 6211676 . 7.913938281 . 63.15975913 . 123.5326363 . A 110 HIS H A 109 PRO CA A 110 HIS N 17 18 35847722.09 . 2388322.5 . 8.396869385 . 55.04583311 . 122.6715768 . B 2 ASN H . . . B 2 ASN N 72 73 8234517.401 . 567285.6875 . 8.38497713 . 64.49422932 . 116.5509952 . B 4 TYR H B 3 PRO CA B 4 TYR N 119 120 1367179.9 . 57626.52734 . 7.789511336 . 62.13879963 . 121.2403021 . B 5 ILE H B 4 TYR CA B 5 ILE N 102 103 3485081.362 . 235008.5 . 6.897963265 . 64.51368337 . 118.9755648 . B 6 TYR H B 5 ILE CA B 6 TYR N 40 41 1211141.658 . 53.53051758 . 7.98811951 . 61.63801086 . 120.0056768 . B 7 LEU H B 6 TYR CA B 7 LEU N 111 112 6663020.447 . 346723.3438 . 8.746349444 . 57.65783444 . 106.4819823 . B 8 GLY H B 7 LEU CA B 8 GLY N 92 93 10356565.34 . 726899.5625 . 8.753633886 . 47.36524242 . 109.4290158 . B 9 GLY H B 8 GLY CA B 9 GLY N 6 7 5706931.391 . 376386 . 8.861175247 . 47.65704938 . 124.85939 . B 10 ALA H B 9 GLY CA B 10 ALA N 20 21 1836809.749 . 45894.875 . 8.618796742 . 65.48907582 . 122.2927865 . B 16 ILE H . . . B 16 ILE N 94 95 508340.3809 . -27543.2168 . 8.505514226 . 64.84141469 . 108.5191847 . B 17 GLY H B 16 ILE CA B 17 GLY N 168 173 3923416.025 . 190404.5312 . 8.281516874 . 58.12635375 . 121.2965602 . B 21 MET H B 20 LEU CA B 21 MET N 19 20 2280829.213 . 93573.83594 . 7.754337975 . 59.33907797 . 122.3764095 . B 22 LYS H B 21 MET CA B 22 LYS N 61 62 4752824.793 . 295674.0312 . 7.645965263 . 58.76187957 . 118.312553 . B 23 PHE H B 22 LYS CA B 23 PHE N 78 79 3283246.037 . 205185.0625 . 7.926924616 . 58.80462024 . 114.9859391 . B 24 SER H B 23 PHE CA B 24 SER N 22 23 5924005.203 . 410460.125 . 8.141873304 . 60.3042792 . 122.2089517 . B 25 GLU H B 24 SER CA B 25 GLU N 1 2 5281231.102 . 288935.375 . 9.147667141 . 56.05773505 . 112.9555173 . B 26 GLY H B 25 GLU CA B 26 GLY N 85 86 6844651.087 . 637152.1875 . 7.956071772 . 47.07388206 . 114.1390723 . B 27 PHE H B 26 GLY CA B 27 PHE N 114 115 1744620.182 . 33022.27734 . 7.570583421 . 59.38339319 . 102.4155766 . B 28 THR H B 27 PHE CA B 28 THR N 34 35 1492242.295 . 119177.6172 . 7.550099479 . 62.19844732 . 120.7209337 . B 29 ARG H B 28 THR CA B 29 ARG N 116 117 15684052.41 . 887643.3125 . 8.951749289 . 54.30954794 . 131.1654098 . B 30 LEU H B 29 ARG CA B 30 LEU N 2 3 10956203.65 . 611617.9375 . 9.206707496 . 59.92490609 . 118.6450946 . B 31 TRP H B 30 LEU CA B 31 TRP N 77 78 4709181.152 . 266709.6875 . 7.278403253 . 65.43344899 . 115.535083 . B 33 SER H B 32 PRO CA B 33 SER N 23 24 7196375.059 . 348144 . 8.401494728 . 63.84134615 . 121.9102783 . B 34 VAL H B 33 SER CA B 34 VAL N 107 108 6489537.648 . 199729.9688 . 8.808744831 . 66.81436542 . 105.4126862 . B 35 GLY H B 34 VAL CA B 35 GLY N 28 29 3305851.747 . 183326.1406 . 8.300768339 . 47.99005882 . 121.1258089 . B 36 THR H B 35 GLY CA B 36 THR N 47 48 4439290.604 . 188950.9844 . 7.50457877 . 68.60752683 . 119.6584871 . B 37 ILE H B 36 THR CA B 37 ILE N 71 72 3313426.56 . 241213.5938 . 8.297853264 . 65.60604739 . 116.7445194 . B 39 CYS H . . . B 39 CYS N 50 51 7347000.275 . 415600.1562 . 8.591100904 . 65.45941157 . 119.0645935 . B 40 TYR H B 39 CYS CA B 40 TYR N 129 130 2889657.645 . 150104.8281 . 8.607101218 . 60.85184309 . 117.8548194 . B 41 CYS H B 40 TYR CA B 41 CYS N 39 40 15625857.89 . 897419 . 8.369573981 . 65.23797262 . 119.9848626 . B 42 ALA H B 41 CYS CA B 42 ALA N 90 91 2356666.347 . 65415.67969 . 8.472552879 . 55.10090537 . 111.9332597 . B 43 SER H B 42 ALA CA B 43 SER N 151 153 2016887.105 . 190025.4531 . 8.299020818 . 63.07843255 . 115.903507 . B 44 PHE H B 43 SER CA B 44 PHE N 25 26 3597696.723 . 202119.3594 . 8.739688201 . 57.42736772 . 121.4209972 . B 48 ALA H B 47 LEU CA B 48 ALA N 80 81 4580625.938 . 185041.5 . 7.338052193 . 54.93448212 . 114.789388 . B 49 GLN H B 48 ALA CA B 49 GLN N 99 100 1112724.92 . 87192.01562 . 7.059125261 . 55.78393114 . 120.0422318 . B 52 ALA H B 51 LEU CA B 52 ALA N 131 132 -291458.0435 . -73807.71094 . 7.509536953 . 52.98673727 . 113.1658727 . B 53 TYR H B 52 ALA CA B 53 TYR N 162 165 -238622.9385 . -39756.75 . 6.538415236 . 46.81616023 . 118.4079499 . B 58 ILE H B 57 GLY CA B 58 ILE N 184 191 1719470.254 . -767.9179688 . 8.622179841 . 55.55597589 . 115.8783811 . B 60 TYR H B 59 ALA CA B 60 TYR N 182 189 2172797.201 . 209829.9688 . 8.739759359 . 64.54670151 . 107.9118664 . B 65 GLY H . . . B 65 GLY N 97 98 951400.7705 . 43869 . 8.94723798 . 46.97495214 . 120.2715296 . B 66 VAL H B 65 GLY CA B 66 VAL N 106 107 4075970.965 . 351720.625 . 7.138132505 . 66.39433728 . 106.304121 . B 67 GLY H B 66 VAL CA B 67 GLY N 181 188 492408.0801 . 102688.2969 . 8.818109919 . 58.1278139 . 119.1309537 . B 71 ILE H B 70 LEU CA B 71 ILE N 141 142 2924915.957 . 233689.1094 . 7.949245737 . 64.2308229 . 119.6481396 . B 72 SER H B 71 ILE CA B 72 SER N 160 163 -1199401.563 . -4142.070312 . 8.146440162 . 63.04351088 . 121.1060019 . B 73 LEU H B 72 SER CA B 73 LEU N 159 162 10637222.25 . 681357.375 . 8.67840498 . 58.13055958 . 119.7092351 . B 74 LEU H B 73 LEU CA B 74 LEU N 70 71 -592769.5063 . -23260.51172 . 8.496165494 . 58.27062283 . 116.9172672 . B 75 SER H B 74 LEU CA B 75 SER N 11 12 4012429.939 . -10753.54688 . 7.798542641 . 62.60512782 . 124.3999471 . B 76 TRP H B 75 SER CA B 76 TRP N 109 110 -179731.9268 . -66275.11719 . 8.674224636 . 59.21083857 . 105.3240711 . B 77 GLY H B 76 TRP CA B 77 GLY N 89 90 364953.6417 . -31166.35156 . 8.209548337 . 46.90306469 . 113.3759452 . B 78 PHE H B 77 GLY CA B 78 PHE N 122 123 700576.5327 . 47020.03125 . 7.176671706 . 58.38010955 . 114.0425757 . B 79 PHE H B 78 PHE CA B 79 PHE N 121 122 10644103.1 . 616296.875 . 7.918919147 . 56.82828723 . 108.8691034 . B 80 GLY H B 79 PHE CA B 80 GLY N 37 38 4870445.57 . 266102.9688 . 7.740734769 . 46.57846989 . 120.3100548 . B 81 GLN H B 80 GLY CA B 81 GLN N 13 14 13735164.13 . 788012.0625 . 8.231459119 . 55.1027814 . 123.7301004 . B 82 ARG H B 81 GLN CA B 82 ARG N 9 10 10948431.41 . 750844.25 . 8.059830825 . 55.99547298 . 124.2683735 . B 83 LEU H B 82 ARG CA B 83 LEU N 35 36 4737892.641 . 246584.1562 . 7.470570851 . 53.99147489 . 120.4516725 . B 84 ASP H B 83 LEU CA B 84 ASP N 52 53 30617276.66 . 1961675.875 . 8.726602591 . 51.27689706 . 118.7826407 . B 85 LEU H B 84 ASP CA B 85 LEU N 65 66 5598975.887 . 331269.3438 . 7.468508046 . 66.42128396 . 117.4854645 . B 87 ALA H B 86 PRO CA B 87 ALA N 59 60 6007744.953 . 284842.1562 . 7.913508437 . 55.5588442 . 117.9471162 . B 88 ILE H B 87 ALA CA B 88 ILE N 138 139 6088492.168 . 309797.0625 . 8.652643732 . 64.51121151 . 119.5905337 . B 89 ILE H B 88 ILE CA B 89 ILE N 96 97 8968459.191 . 536772.8125 . 8.806400012 . 64.4930525 . 107.2558701 . B 90 GLY H B 89 ILE CA B 90 GLY N 43 44 2011621.103 . 115663.5469 . 8.548746992 . 47.78225607 . 119.6145946 . B 91 MET H B 90 GLY CA B 91 MET N 164 167 3561862.891 . 185435.6406 . 8.114668933 . 65.2108877 . 115.9226652 . B 95 CYS H . . . B 95 CYS N 54 55 8575596.336 . 496793.6875 . 8.400759039 . 58.31978701 . 119.2990427 . B 100 ILE H . . . B 100 ILE N 56 57 3119127.31 . 181676.7188 . 7.787228343 . 66.04863407 . 118.4282272 . B 101 ILE H B 100 ILE CA B 101 ILE N 128 129 2332350.776 . 220041.2969 . 8.159930725 . 65.90576085 . 115.3056654 . B 102 ASN H B 101 ILE CA B 102 ASN N 81 82 4117138.98 . 199383.9688 . 8.44725779 . 56.65739133 . 114.5530265 . B 103 LEU H B 102 ASN CA B 103 LEU N 84 85 4413929.706 . 154864.8906 . 7.768373161 . 56.43518646 . 114.1465434 . B 104 LEU H B 103 LEU CA B 104 LEU N 91 92 2341231.728 . 208836.6562 . 7.514860873 . 54.91465621 . 111.7289385 . B 105 SER H B 104 LEU CA B 105 SER N 127 128 1953864.045 . 138188.4062 . 10.05068937 . 58.19300796 . 129.1017591 . B 106 ARG H B 105 SER CA B 106 ARG N 126 127 7008560.438 . 365951.4375 . 8.503244103 . 55.11798992 . 117.6325873 . B 107 SER H B 106 ARG CA B 107 SER N 86 87 11241751.45 . 850146.4375 . 7.611947549 . 60.06614611 . 114.0322455 . B 108 THR H B 107 SER CA B 108 THR N 15 16 164334521.4 . 7740743 . 7.804855445 . 63.3138166 . 123.2766601 . B 110 HIS H B 109 PRO CA B 110 HIS N ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . ppm . . . . . . 51027 3 2 . . C 13 C . . . ppm . . . . . . 51027 3 3 . . N 15 N . . . ppm . . . . . . 51027 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 51027 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D HNCACO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data Text_data loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . ppm . . . . . . 51027 4 2 . . C 13 C . . . ppm . . . . . . 51027 4 3 . . N 15 N . . . ppm . . . . . . 51027 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 51027 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; _nef_spectrum_dimension.dimension_id _nef_spectrum_dimension.axis_unit _nef_spectrum_dimension.axis_code _nef_spectrum_dimension.spectrometer_frequency _nef_spectrum_dimension.spectral_width _nef_spectrum_dimension.value_first_point _nef_spectrum_dimension.folding _nef_spectrum_dimension.absolute_peak_positions _nef_spectrum_dimension.is_acquisition 1 ppm 1H 899.7540283 8.172167822 12.75216798 circular true true 2 ppm 15N 91.18199921 36.07591575 135.9119599 circular true false _nef_peak.index _nef_peak.peak_id _nef_peak.volume _nef_peak.volume_uncertainty _nef_peak.height _nef_peak.height_uncertainty _nef_peak.position_1 _nef_peak.position_uncertainty_1 _nef_peak.position_2 _nef_peak.position_uncertainty_2 _nef_peak.chain_code_1 _nef_peak.sequence_code_1 _nef_peak.residue_name_1 _nef_peak.atom_name_1 _nef_peak.chain_code_2 _nef_peak.sequence_code_2 _nef_peak.residue_name_2 _nef_peak.atom_name_2 214 241 56451550.5 . 5567851 . 8.187556263 . 116.5229397 . A 4 TYR H A 4 TYR N 55 63 33671269.5 . 4765129 . 7.805593503 . 120.4618202 . A 5 ILE H A 5 ILE N 167 188 27735526 . 4586520.5 . 7.013476068 . 119.0433911 . A 6 TYR H A 6 TYR N 185 210 44433860 . 5738343 . 7.76536602 . 119.8902262 . A 7 LEU H A 7 LEU N 181 202 32249420.25 . 4901555 . 8.676121683 . 106.3875072 . A 8 GLY H A 8 GLY N 191 217 81366538.5 . 14399751 . 8.77198345 . 109.4148107 . A 9 GLY H A 9 GLY N 9 13 43659969.25 . 5770754 . 8.909212283 . 124.5854121 . A 10 ALA H A 10 ALA N 154 175 26129231.62 . 3949994 . 8.459616405 . 108.4849956 . A 17 GLY H A 17 GLY N 34 40 71150834.5 . 10268363 . 8.202980251 . 121.6437616 . A 21 MET H A 21 MET N 7 10 31904097.25 . 5214942.5 . 7.646161747 . 124.8881832 . A 22 LYS H A 22 LYS N 212 239 48391890.75 . 6418316 . 7.467905647 . 118.782654 . A 23 PHE H A 23 PHE N 139 153 54800608.5 . 7291038.5 . 7.974020338 . 113.8166825 . A 24 SER H A 24 SER N 44 51 38867263 . 7194154 . 7.702668544 . 121.1160104 . A 25 GLU H A 25 GLU N 211 238 35066541 . 5774553 . 9.382916851 . 112.0528712 . A 26 GLY H A 26 GLY N 140 154 63883394 . 8768466 . 7.942437922 . 113.5966581 . A 27 PHE H A 27 PHE N 184 209 32785611.5 . 4975370.5 . 7.534165015 . 102.3859612 . A 28 THR H A 28 THR N 71 80 33571085.25 . 5491428 . 7.386045621 . 119.819506 . A 29 ARG H A 29 ARG N 190 216 58007666.25 . 9607649 . 9.078876747 . 131.2207075 . A 30 LEU H A 30 LEU N 3 5 72692291.5 . 12408434 . 9.334543908 . 119.1692635 . A 31 TRP H A 31 TRP N 121 134 35736235 . 6066463.5 . 7.411353448 . 115.9032251 . A 33 SER H A 33 SER N 194 220 108564886 . 13559288 . 8.392001977 . 122.0812795 . A 34 VAL H A 34 VAL N 177 198 63167063.5 . 9781149 . 8.80510692 . 105.0266758 . A 35 GLY H A 35 GLY N 216 243 93725952 . 11191808 . 8.231940842 . 121.0879437 . A 36 THR H A 36 THR N 223 250 123978294 . 15748838 . 7.476604557 . 119.3511299 . A 37 ILE H A 37 ILE N 92 103 26349755.75 . 3771653.5 . 8.294342967 . 118.7285956 . A 38 ILE H A 38 ILE N 116 129 66107493 . 9544991 . 8.187359166 . 116.4332285 . A 39 CYS H A 39 CYS N 197 223 60188650.25 . 9224058 . 8.517341367 . 119.0880522 . A 40 TYR H A 40 TYR N 187 213 40685909.25 . 5725830.5 . 8.484953036 . 117.8687197 . A 41 CYS H A 41 CYS N 66 75 42711875.75 . 6123705.5 . 8.331087037 . 119.599481 . A 42 ALA H A 42 ALA N 146 165 24082705.62 . 3784864.75 . 8.540276405 . 112.3717894 . A 43 SER H A 43 SER N 131 145 40683767.25 . 5534331.5 . 7.396487914 . 114.5644698 . A 49 GLN H A 49 GLN N 72 81 13386981.88 . 2443997.25 . 7.264571581 . 119.8654174 . A 51 LEU H A 51 LEU N 166 187 34622928.88 . 5705933.5 . 7.082329519 . 118.9778846 . A 52 ALA H A 52 ALA N 141 155 15337607.38 . 2222605 . 7.683088637 . 113.7111268 . A 53 TYR H A 53 TYR N 97 109 54725507.75 . 7943802.5 . 8.212997984 . 118.2332398 . A 56 THR H A 56 THR N 156 177 48847930.75 . 6723356 . 8.734313018 . 107.4847788 . A 57 GLY H A 57 GLY N 165 186 24351320.38 . 4238289 . 6.860983939 . 119.4353153 . A 58 ILE H A 58 ILE N 41 47 26162355.12 . 4117409.75 . 7.925616806 . 121.217715 . A 59 ALA H A 59 ALA N 128 141 34377412.75 . 5462076.5 . 8.748760602 . 114.9023936 . A 60 TYR H A 60 TYR N 155 176 38015983.75 . 6653414 . 8.276134602 . 108.431246 . A 65 GLY H A 65 GLY N 64 73 35117819.75 . 4949122.5 . 8.910004168 . 119.9436703 . A 66 VAL H A 66 VAL N 174 195 25746942.88 . 3970017.75 . 7.235420122 . 106.6878773 . A 67 GLY H A 67 GLY N 63 72 66476689.5 . 8610185 . 8.277757328 . 120.1075205 . A 68 ILE H A 68 ILE N 213 240 23587458.25 . 3054678.5 . 7.407889528 . 119.5200982 . A 69 VAL H A 69 VAL N 14 18 24628200.62 . 3645335.75 . 8.293048536 . 123.7631732 . A 73 LEU H@10553 A 73 LEU N@10554 126 139 26781438.38 . 3981174 . 8.193056521 . 115.0886459 . A 75 SER H A 75 SER N 8 12 44062725.25 . 7244873.5 . 7.709803612 . 124.7850469 . A 76 TRP H A 76 TRP N 182 203 30848027.12 . 4979785 . 8.181730933 . 103.8241903 . A 77 GLY H A 77 GLY N 203 229 44353957 . 6585002 . 8.468118384 . 114.628553 . A 78 PHE H A 78 PHE N 202 228 22060183.88 . 3176578.25 . 6.831314727 . 112.1842424 . A 79 PHE H A 79 PHE N 152 173 32243818.12 . 6018635 . 7.440494784 . 108.8361831 . A 80 GLY H A 80 GLY N 81 91 43014632.5 . 6713908 . 7.674847005 . 119.4364237 . A 81 GLN H A 81 GLN N 4 7 44128580 . 7164103.5 . 7.754682103 . 125.7264111 . A 82 ARG H A 82 ARG N 163 184 41773079.12 . 6771525.5 . 6.492585503 . 122.7569679 . A 83 LEU H A 83 LEU N 89 99 94501389.5 . 12860192 . 7.480338788 . 119.0543063 . A 84 ASP H A 84 ASP N 94 105 127215896.5 . 20389460 . 8.721505208 . 118.4731111 . A 85 LEU H A 85 LEU N 111 124 64029682.5 . 9760385 . 7.527378674 . 117.3300447 . A 87 ALA H A 87 ALA N 96 108 41613719.75 . 5959358 . 8.302126084 . 118.3559877 . A 88 ILE H A 88 ILE N 210 237 44776637.75 . 4473132 . 8.719403073 . 119.2064838 . A 89 ILE H A 89 ILE N 193 219 30910144 . 4726429.5 . 8.823493296 . 107.2507329 . A 90 GLY H A 90 GLY N 50 57 18347037 . 2751170.5 . 8.663844612 . 120.685145 . A 91 MET H A 91 MET N 199 225 16243849.5 . 1876134.875 . 8.546577257 . 120.0324079 . A 92 MET H A 92 MET N 134 148 29130293.5 . 4632841 . 7.3475251 . 114.2132255 . A 102 ASN H A 102 ASN N 125 138 36413421 . 5957383.5 . 8.345146894 . 115.0415298 . A 103 LEU H A 103 LEU N 132 146 38902456.75 . 5713925 . 7.711468312 . 114.3325925 . A 104 LEU H A 104 LEU N 173 194 39820699.62 . 7181824.5 . 7.112193483 . 112.7785294 . A 105 SER H A 105 SER N 172 193 51508969.75 . 9029956 . 9.232938477 . 127.0546541 . A 106 ARG H A 106 ARG N 112 125 105375682 . 18433674 . 8.366358462 . 117.1707666 . A 107 SER H A 107 SER N 110 123 110657048.5 . 19639682 . 7.82999616 . 117.2877494 . A 108 THR H A 108 THR N 17 21 195293948 . 31116782 . 7.900299349 . 123.5326363 . A 110 HIS H A 110 HIS N 24 28 119587831 . 21579820 . 8.400962709 . 122.6726042 . B 2 ASN H B 2 ASN N 115 128 36671707.5 . 5822856.5 . 8.389678871 . 116.5094923 . B 4 TYR H B 4 TYR N 42 48 27783136.25 . 4593374 . 7.792047633 . 121.2277263 . B 5 ILE H B 5 ILE N 168 189 23476978.75 . 4098103.5 . 6.891081116 . 118.9740471 . B 6 TYR H B 6 TYR N 67 76 43402210.5 . 6835379 . 7.986361171 . 119.9863612 . B 7 LEU H B 7 LEU N 180 201 38848115.5 . 6570895 . 8.753166743 . 106.4793759 . B 8 GLY H B 8 GLY N 150 171 91143628.5 . 16936428 . 8.751833394 . 109.4370452 . B 9 GLY H B 9 GLY N 6 9 32190161.5 . 4868163 . 8.864629816 . 124.8617311 . B 10 ALA H B 10 ALA N 22 26 29756532 . 4432310.5 . 8.526632522 . 122.8382823 . B 11 ILE H B 11 ILE N 62 71 71173206 . 9265717 . 8.334063686 . 120.1894846 . B 12 LEU H B 12 LEU N 86 96 70439786.75 . 11033575 . 8.490351672 . 119.094655 . B 13 ALA H B 13 ALA N 28 33 22045927.62 . 2984745 . 8.606931425 . 122.2855566 . B 16 ILE H B 16 ILE N 153 174 39540848 . 6081640.5 . 8.502405049 . 108.5191847 . B 17 GLY H B 17 GLY N 48 55 66130046 . 9157671 . 8.30862962 . 120.8411411 . B 20 LEU H B 20 LEU N 39 45 98571455 . 13817020 . 8.251260604 . 121.2697064 . B 21 MET H B 21 MET N 27 32 42910998.25 . 6698460.5 . 7.754228212 . 122.3642413 . B 22 LYS H B 22 LYS N 102 114 46816432.25 . 7810528 . 7.634146971 . 117.8656024 . B 23 PHE H B 23 PHE N 127 140 38682293.25 . 6152270.5 . 7.911863575 . 114.9859391 . B 24 SER H B 24 SER N 30 35 41646348.88 . 6579123 . 8.147961161 . 122.1776859 . B 25 GLU H B 25 GLU N 1 2 38518687.25 . 6440436 . 9.139067614 . 112.9271904 . B 26 GLY H B 26 GLY N 135 149 67891760.5 . 10359888 . 7.943784143 . 114.0718062 . B 27 PHE H B 27 PHE N 183 204 37604190.25 . 5892418.5 . 7.559245101 . 102.3919208 . B 28 THR H B 28 THR N 54 61 33037273.25 . 5273397.5 . 7.546191231 . 120.6822275 . B 29 ARG H B 29 ARG N 189 215 56670119.75 . 9716676 . 8.936673517 . 130.8655265 . B 30 LEU H B 30 LEU N 2 4 68406879.75 . 11036173 . 9.207738661 . 118.6428308 . B 31 TRP H B 31 TRP N 123 136 34598417.12 . 5789235 . 7.2782788 . 115.5152839 . B 33 SER H B 33 SER N 32 37 127149656 . 16225181 . 8.403965705 . 121.8446635 . B 34 VAL H B 34 VAL N 176 197 66195528 . 10948339 . 8.808759481 . 105.4500043 . B 35 GLY H B 35 GLY N 43 50 68821821 . 8332845 . 8.297054607 . 121.1543433 . B 36 THR H B 36 THR N 82 92 112151293 . 17684336 . 7.486099395 . 119.3630455 . B 37 ILE H B 37 ILE N 114 127 32829859.5 . 4895964.5 . 8.292431289 . 116.7445194 . B 39 CYS H B 39 CYS N 88 98 48337663.5 . 7225740.5 . 8.583433652 . 119.041759 . B 40 TYR H B 40 TYR N 99 111 27348863 . 4402017.5 . 8.602260672 . 117.8548194 . B 41 CYS H B 41 CYS N 75 84 42711875.75 . 6123705.5 . 8.366641001 . 119.9994276 . B 42 ALA H B 42 ALA N 147 167 28374500.75 . 4429060 . 8.466778693 . 111.9332597 . B 43 SER H B 43 SER N 117 130 22502437.75 . 3271612.5 . 8.307278221 . 115.9719417 . B 44 PHE H B 44 PHE N 45 52 18272920.75 . 2466691.75 . 8.606350858 . 120.9557249 . B 47 LEU H B 47 LEU N 37 43 30189254.25 . 5326902.5 . 8.744044563 . 121.4006265 . B 48 ALA H B 48 ALA N 129 143 31419343.75 . 4475539 . 7.341850775 . 114.7765338 . B 49 GLN H B 49 GLN N 158 179 13808631.12 . 2163597.5 . 7.463516397 . 107.3036817 . B 50 THR H B 50 THR N 170 191 15272520.88 . 2600838.5 . 6.869674762 . 117.8724416 . B 51 LEU H B 51 LEU N 164 185 32280929.88 . 4968867 . 7.06326475 . 120.033751 . B 52 ALA H B 52 ALA N 145 162 20778911.12 . 3085844.25 . 7.507543786 . 113.1658727 . B 53 TYR H B 53 TYR N 162 183 20360994.75 . 3014579.25 . 9.152610825 . 124.6020931 . B 56 THR H B 56 THR N 192 218 22379463.38 . 3501109 . 10.06441836 . 107.1487898 . B 57 GLY H B 57 GLY N 169 190 22726417 . 3822546.75 . 6.521046216 . 118.4079499 . B 58 ILE H B 58 ILE N 119 132 35987796.25 . 5666866.5 . 8.594869916 . 115.9314112 . B 60 TYR H B 60 TYR N 188 214 37589242.25 . 4675246.5 . 8.749398685 . 107.6708354 . B 65 GLY H B 65 GLY N 159 180 33391510.25 . 5039770 . 8.938798784 . 120.2715296 . B 66 VAL H B 66 VAL N 175 196 30873973.25 . 5035028.5 . 7.098245048 . 106.0344941 . B 67 GLY H B 67 GLY N 21 25 14696828.75 . 2625433.5 . 7.61344601 . 123.0884104 . B 69 VAL H B 69 VAL N 108 121 21444765.5 . 3081422.25 . 8.209725786 . 117.4889021 . B 70 LEU H B 70 LEU N 221 248 39416086 . 5794335 . 8.820947522 . 119.1364117 . B 71 ILE H B 71 ILE N 80 90 51320565.5 . 7373223.5 . 7.939018646 . 119.4162566 . B 72 SER H B 72 SER N 209 236 28564494.75 . 3419251.75 . 8.159140204 . 121.0637941 . B 73 LEU H B 73 LEU N 65 74 52367657.75 . 8369251.5 . 8.669865711 . 120.0103457 . B 74 LEU H B 74 LEU N 113 126 46226626.5 . 7246142 . 8.503997236 . 116.9172672 . B 75 SER H B 75 SER N 11 15 45406547.75 . 7249448 . 7.792323468 . 124.387171 . B 76 TRP H B 76 TRP N 178 199 31754448.25 . 5417506 . 8.671555039 . 105.3090266 . B 77 GLY H B 77 GLY N 144 158 35029061.25 . 5734190.5 . 8.203774151 . 113.3759452 . B 78 PHE H B 78 PHE N 137 151 25922421.75 . 4487859.5 . 7.178664872 . 114.0425757 . B 79 PHE H B 79 PHE N 151 172 52159434.75 . 9552660 . 7.917495457 . 108.8691034 . B 80 GLY H B 80 GLY N 60 69 69791783 . 11619461 . 7.737964979 . 120.2991814 . B 81 GLN H B 81 GLN N 15 19 111524075 . 18468576 . 8.232798086 . 123.7295589 . B 82 ARG H B 82 ARG N 12 16 100435622.5 . 17308562 . 8.057501406 . 124.2515004 . B 83 LEU H B 83 LEU N 56 64 99414246 . 17429882 . 7.468246768 . 120.4355327 . B 84 ASP H B 84 ASP N 90 100 121240695 . 18979412 . 8.72643904 . 118.8060297 . B 85 LEU H B 85 LEU N 107 120 65643990.75 . 10350253 . 7.468699804 . 117.5541622 . B 87 ALA H B 87 ALA N 100 112 45923091.75 . 7016773 . 7.914896704 . 117.9299601 . B 88 ILE H B 88 ILE N 77 87 60987467.5 . 8397995 . 8.653863039 . 119.4067043 . B 89 ILE H B 89 ILE N 157 178 35857169.88 . 5493849 . 8.799477565 . 107.2507329 . B 90 GLY H B 90 GLY N 74 83 26201076.38 . 3675301 . 8.549416447 . 119.598045 . B 91 MET H B 91 MET N 120 133 34190098.25 . 5375769 . 8.116662099 . 115.9226652 . B 95 CYS H B 95 CYS N 91 101 23868336 . 3481936.25 . 8.394260394 . 118.8735812 . B 100 ILE H B 100 ILE N 95 107 16773219.5 . 2337394.75 . 7.779094179 . 118.4145403 . B 101 ILE H B 101 ILE N 124 137 47231526.25 . 7907973.5 . 8.139144848 . 115.3056654 . B 102 ASN H B 102 ASN N 130 144 53290767.25 . 7765920.5 . 8.450114491 . 114.5735662 . B 103 LEU H B 103 LEU N 133 147 42284016.75 . 5883726 . 7.763316989 . 114.1656009 . B 104 LEU H B 104 LEU N 149 169 38506232.75 . 5803439 . 7.513552416 . 111.7376134 . B 105 SER H B 105 SER N 171 192 32269988 . 5066744.5 . 10.04572924 . 129.0675974 . B 106 ARG H B 106 ARG N 105 118 53475755.5 . 6964723.5 . 8.496104013 . 117.6143076 . B 107 SER H B 107 SER N 136 150 69186350 . 11574330 . 7.611633924 . 114.0509024 . B 108 THR H B 108 THR N 19 23 240677546 . 45202944 . 7.798291589 . 123.262435 . B 110 HIS H B 110 HIS N ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . . ppm . . . . . . 51027 5 3 . . N 15 N . . . ppm . . . . . . 51027 5 stop_ save_