data_51025 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51025 _Entry.Title ; S64V-EmrE with harmane, pH 5.6 ; _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 Peyton Spreacker . J. . 0000-0002-4096-7158 51025 2 Marco Tonelli . . . . 51025 3 Katherine Henzler-Wildman . . . . 51025 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' . 51025 2 . 'University of Wisconsin - Madison' . 51025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51025 spectral_peak_list 5 51025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 386 51025 '15N chemical shifts' 183 51025 '1H chemical shifts' 183 51025 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' 51025 1 . . 2022-06-08 2021-07-23 original author 'original release' 51025 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' 51025 BMRB 51026 'S64V-EmrE with TPP, pH 5' 51025 BMRB 51027 'E14Q-EmrE drug free, low pH' 51025 BMRB 51030 'E14Q-EmrE with 16mM TPP, low pH' 51025 BMRB 51031 'E14Q-EmrE with harmane, low pH' 51025 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51025 _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. . . 51025 1 2 Nathan Thomas N. E. . . 51025 1 3 Will Beeninga W. F. . . 51025 1 4 Merissa Brousseau M. . . . 51025 1 5 Colin Porter C. J. . . 51025 1 6 Kylie Hibbs K. M. . . 51025 1 7 Katherine Henzler-Wildman K. A. . . 51025 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID EmrE 51025 1 'NMR spectroscopy' 51025 1 'SMR transporter' 51025 1 'growth curves' 51025 1 harmane 51025 1 'multidrug resistance' 51025 1 susceptibility 51025 1 'transport assay' 51025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51025 _Assembly.ID 1 _Assembly.Name 'S64V-EmrE with harmane' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _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 23944.8016 _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 'S64V-EmrE, Chain A' 1 $entity_1 . . yes native no no . . . 51025 1 2 'S64V-EmrE, Chain B' 1 $entity_1 . . yes native no no . . . 51025 1 3 harmane 2 $entity_NRH . . no native no no . . . 51025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51025 _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 ; MNPYIYLGGAILAEVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWVGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 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 'S64V mutation of E. coli EmrE' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11972.4008 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'multidrug resistance transporter from E. coli' 51025 1 stop_ 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 . 51025 1 2 . ASN . 51025 1 3 . PRO . 51025 1 4 . TYR . 51025 1 5 . ILE . 51025 1 6 . TYR . 51025 1 7 . LEU . 51025 1 8 . GLY . 51025 1 9 . GLY . 51025 1 10 . ALA . 51025 1 11 . ILE . 51025 1 12 . LEU . 51025 1 13 . ALA . 51025 1 14 . GLU . 51025 1 15 . VAL . 51025 1 16 . ILE . 51025 1 17 . GLY . 51025 1 18 . THR . 51025 1 19 . THR . 51025 1 20 . LEU . 51025 1 21 . MET . 51025 1 22 . LYS . 51025 1 23 . PHE . 51025 1 24 . SER . 51025 1 25 . GLU . 51025 1 26 . GLY . 51025 1 27 . PHE . 51025 1 28 . THR . 51025 1 29 . ARG . 51025 1 30 . LEU . 51025 1 31 . TRP . 51025 1 32 . PRO . 51025 1 33 . SER . 51025 1 34 . VAL . 51025 1 35 . GLY . 51025 1 36 . THR . 51025 1 37 . ILE . 51025 1 38 . ILE . 51025 1 39 . CYS . 51025 1 40 . TYR . 51025 1 41 . CYS . 51025 1 42 . ALA . 51025 1 43 . SER . 51025 1 44 . PHE . 51025 1 45 . TRP . 51025 1 46 . LEU . 51025 1 47 . LEU . 51025 1 48 . ALA . 51025 1 49 . GLN . 51025 1 50 . THR . 51025 1 51 . LEU . 51025 1 52 . ALA . 51025 1 53 . TYR . 51025 1 54 . ILE . 51025 1 55 . PRO . 51025 1 56 . THR . 51025 1 57 . GLY . 51025 1 58 . ILE . 51025 1 59 . ALA . 51025 1 60 . TYR . 51025 1 61 . ALA . 51025 1 62 . ILE . 51025 1 63 . TRP . 51025 1 64 . VAL . 51025 1 65 . GLY . 51025 1 66 . VAL . 51025 1 67 . GLY . 51025 1 68 . ILE . 51025 1 69 . VAL . 51025 1 70 . LEU . 51025 1 71 . ILE . 51025 1 72 . SER . 51025 1 73 . LEU . 51025 1 74 . LEU . 51025 1 75 . SER . 51025 1 76 . TRP . 51025 1 77 . GLY . 51025 1 78 . PHE . 51025 1 79 . PHE . 51025 1 80 . GLY . 51025 1 81 . GLN . 51025 1 82 . ARG . 51025 1 83 . LEU . 51025 1 84 . ASP . 51025 1 85 . LEU . 51025 1 86 . PRO . 51025 1 87 . ALA . 51025 1 88 . ILE . 51025 1 89 . ILE . 51025 1 90 . GLY . 51025 1 91 . MET . 51025 1 92 . MET . 51025 1 93 . LEU . 51025 1 94 . ILE . 51025 1 95 . CYS . 51025 1 96 . ALA . 51025 1 97 . GLY . 51025 1 98 . VAL . 51025 1 99 . LEU . 51025 1 100 . ILE . 51025 1 101 . ILE . 51025 1 102 . ASN . 51025 1 103 . LEU . 51025 1 104 . LEU . 51025 1 105 . SER . 51025 1 106 . ARG . 51025 1 107 . SER . 51025 1 108 . THR . 51025 1 109 . PRO . 51025 1 110 . HIS . 51025 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 51025 1 . ASN 2 2 51025 1 . PRO 3 3 51025 1 . TYR 4 4 51025 1 . ILE 5 5 51025 1 . TYR 6 6 51025 1 . LEU 7 7 51025 1 . GLY 8 8 51025 1 . GLY 9 9 51025 1 . ALA 10 10 51025 1 . ILE 11 11 51025 1 . LEU 12 12 51025 1 . ALA 13 13 51025 1 . GLU 14 14 51025 1 . VAL 15 15 51025 1 . ILE 16 16 51025 1 . GLY 17 17 51025 1 . THR 18 18 51025 1 . THR 19 19 51025 1 . LEU 20 20 51025 1 . MET 21 21 51025 1 . LYS 22 22 51025 1 . PHE 23 23 51025 1 . SER 24 24 51025 1 . GLU 25 25 51025 1 . GLY 26 26 51025 1 . PHE 27 27 51025 1 . THR 28 28 51025 1 . ARG 29 29 51025 1 . LEU 30 30 51025 1 . TRP 31 31 51025 1 . PRO 32 32 51025 1 . SER 33 33 51025 1 . VAL 34 34 51025 1 . GLY 35 35 51025 1 . THR 36 36 51025 1 . ILE 37 37 51025 1 . ILE 38 38 51025 1 . CYS 39 39 51025 1 . TYR 40 40 51025 1 . CYS 41 41 51025 1 . ALA 42 42 51025 1 . SER 43 43 51025 1 . PHE 44 44 51025 1 . TRP 45 45 51025 1 . LEU 46 46 51025 1 . LEU 47 47 51025 1 . ALA 48 48 51025 1 . GLN 49 49 51025 1 . THR 50 50 51025 1 . LEU 51 51 51025 1 . ALA 52 52 51025 1 . TYR 53 53 51025 1 . ILE 54 54 51025 1 . PRO 55 55 51025 1 . THR 56 56 51025 1 . GLY 57 57 51025 1 . ILE 58 58 51025 1 . ALA 59 59 51025 1 . TYR 60 60 51025 1 . ALA 61 61 51025 1 . ILE 62 62 51025 1 . TRP 63 63 51025 1 . VAL 64 64 51025 1 . GLY 65 65 51025 1 . VAL 66 66 51025 1 . GLY 67 67 51025 1 . ILE 68 68 51025 1 . VAL 69 69 51025 1 . LEU 70 70 51025 1 . ILE 71 71 51025 1 . SER 72 72 51025 1 . LEU 73 73 51025 1 . LEU 74 74 51025 1 . SER 75 75 51025 1 . TRP 76 76 51025 1 . GLY 77 77 51025 1 . PHE 78 78 51025 1 . PHE 79 79 51025 1 . GLY 80 80 51025 1 . GLN 81 81 51025 1 . ARG 82 82 51025 1 . LEU 83 83 51025 1 . ASP 84 84 51025 1 . LEU 85 85 51025 1 . PRO 86 86 51025 1 . ALA 87 87 51025 1 . ILE 88 88 51025 1 . ILE 89 89 51025 1 . GLY 90 90 51025 1 . MET 91 91 51025 1 . MET 92 92 51025 1 . LEU 93 93 51025 1 . ILE 94 94 51025 1 . CYS 95 95 51025 1 . ALA 96 96 51025 1 . GLY 97 97 51025 1 . VAL 98 98 51025 1 . LEU 99 99 51025 1 . ILE 100 100 51025 1 . ILE 101 101 51025 1 . ASN 102 102 51025 1 . LEU 103 103 51025 1 . LEU 104 104 51025 1 . SER 105 105 51025 1 . ARG 106 106 51025 1 . SER 107 107 51025 1 . THR 108 108 51025 1 . PRO 109 109 51025 1 . HIS 110 110 51025 1 stop_ save_ save_entity_NRH _Entity.Sf_category entity _Entity.Sf_framecode entity_NRH _Entity.Entry_ID 51025 _Entity.ID 2 _Entity.BMRB_code NRH _Entity.Name entity_NRH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NRH _Entity.Nonpolymer_comp_label $chem_comp_NRH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 168.195 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Norharmane BMRB 51025 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID Norharmane BMRB 51025 2 NRH 'Three letter code' 51025 2 stop_ 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 1 NRH $chem_comp_NRH 51025 2 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 51025 _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 . 51025 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 51025 _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 . . . 51025 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NRH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NRH _Chem_comp.Entry_ID 51025 _Chem_comp.ID NRH _Chem_comp.Provenance PDB _Chem_comp.Name Norharmane _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NRH _Chem_comp.PDB_code NRH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NRH _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 9H-beta-carboline _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H8 N2' _Chem_comp.Formula_weight 168.195 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4K9I _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AIFRHYZBTHREPW-UHFFFAOYSA-N InChIKey InChI 1.03 51025 NRH InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H InChI InChI 1.03 51025 NRH [nH]1c2ccccc2c3ccncc13 SMILES CACTVS 3.370 51025 NRH [nH]1c2ccccc2c3ccncc13 SMILES_CANONICAL CACTVS 3.370 51025 NRH c1ccc2c(c1)c3ccncc3[nH]2 SMILES 'OpenEye OEToolkits' 1.7.6 51025 NRH c1ccc2c(c1)c3ccncc3[nH]2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51025 NRH n3ccc2c1c(cccc1)nc2c3 SMILES ACDLabs 12.01 51025 NRH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 9H-beta-carboline 'SYSTEMATIC NAME' ACDLabs 12.01 51025 NRH 9H-pyrido[3,4-b]indole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51025 NRH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . -5.675 . -10.343 . -16.269 . -1.698 1.483 -0.000 1 . 51025 NRH C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . -6.610 . -11.335 . -15.911 . -3.024 1.108 -0.003 2 . 51025 NRH N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . -7.529 . -11.846 . -16.761 . -3.372 -0.167 -0.002 3 . 51025 NRH C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . -7.599 . -11.428 . -18.055 . -2.486 -1.141 0.001 4 . 51025 NRH C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . -5.724 . -9.884 . -17.585 . -0.720 0.488 -0.003 5 . 51025 NRH C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . -4.943 . -8.888 . -18.330 . 0.751 0.484 -0.001 6 . 51025 NRH C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . -3.882 . -8.057 . -17.967 . 1.715 1.490 0.004 7 . 51025 NRH C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . -3.361 . -7.196 . -18.952 . 3.052 1.158 0.004 8 . 51025 NRH C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . -6.714 . -10.446 . -18.511 . -1.125 -0.858 0.004 9 . 51025 NRH N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . -6.526 . -9.801 . -19.698 . 0.007 -1.651 0.008 10 . 51025 NRH C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . -5.509 . -8.882 . -19.700 . 1.144 -0.863 -0.005 11 . 51025 NRH C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . -4.943 . -8.016 . -20.650 . 2.500 -1.178 -0.007 12 . 51025 NRH C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . -3.885 . -7.194 . -20.262 . 3.442 -0.173 -0.001 13 . 51025 NRH H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -4.957 . -9.958 . -15.560 . -1.421 2.527 -0.001 14 . 51025 NRH H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -6.591 . -11.709 . -14.898 . -3.792 1.869 -0.005 15 . 51025 NRH H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -8.333 . -11.852 . -18.724 . -2.819 -2.168 0.002 16 . 51025 NRH H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -3.475 . -8.074 . -16.967 . 1.415 2.528 0.007 17 . 51025 NRH H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -2.550 . -6.529 . -18.701 . 3.800 1.937 0.007 18 . 51025 NRH H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -7.087 . -9.985 . -20.505 . 0.004 -2.621 0.009 19 . 51025 NRH H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -5.320 . -7.987 . -21.662 . 2.813 -2.212 -0.011 20 . 51025 NRH H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -3.450 . -6.529 . -20.994 . 4.492 -0.424 -0.003 21 . 51025 NRH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C13 C12 Y N 1 . 51025 NRH 2 . SING C13 C8 Y N 2 . 51025 NRH 3 . SING C12 C11 Y N 3 . 51025 NRH 4 . SING C8 N7 Y N 4 . 51025 NRH 5 . DOUB C8 C9 Y N 5 . 51025 NRH 6 . SING N7 C3 Y N 6 . 51025 NRH 7 . DOUB C11 C10 Y N 7 . 51025 NRH 8 . SING C3 C2 Y N 8 . 51025 NRH 9 . DOUB C3 C4 Y N 9 . 51025 NRH 10 . SING C9 C10 Y N 10 . 51025 NRH 11 . SING C9 C4 Y N 11 . 51025 NRH 12 . DOUB C2 N1 Y N 12 . 51025 NRH 13 . SING C4 C5 Y N 13 . 51025 NRH 14 . SING N1 C6 Y N 14 . 51025 NRH 15 . DOUB C5 C6 Y N 15 . 51025 NRH 16 . SING C5 H1 N N 16 . 51025 NRH 17 . SING C6 H2 N N 17 . 51025 NRH 18 . SING C2 H3 N N 18 . 51025 NRH 19 . SING C10 H4 N N 19 . 51025 NRH 20 . SING C11 H5 N N 20 . 51025 NRH 21 . SING N7 H6 N N 21 . 51025 NRH 22 . SING C13 H7 N N 22 . 51025 NRH 23 . SING C12 H8 N N 23 . 51025 NRH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51025 _Sample.ID 1 _Sample.Name 'S64V-EmrE with harmane' _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 S64V-EmrE '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 1 . . mM . . . . 51025 1 2 harmane 'natural abundance' . . 2 $entity_NRH . . 1 . . mM . . . . 51025 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51025 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . mM . . . . 51025 1 5 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 51025 1 6 DHPC 'natural abundance' . . . . . . 240 . . mM . . . . 51025 1 7 DMPC 'natural abundance' . . . . . . 80 . . mM . . . . 51025 1 8 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 51025 1 9 DSS 'natural abundance' . . . . . . 1 . . % . . . . 51025 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 51025 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'S64V-EmrE with harmane' _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 51025 1 pH 5.5 . pH 51025 1 pressure 1 . atm 51025 1 temperature 318 . K 51025 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51025 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51025 1 'spectrum analysis' . 51025 1 'spectrum display' . 51025 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51025 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version any _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'spectrum processing' . 51025 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 51025 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Telemark _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 51025 _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 . . . . . . . . . . . . . . . . . 51025 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51025 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51025 1 4 '3D HNCOCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51025 1 5 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51025 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 51025 _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 . . . . . 51025 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 51025 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 51025 1 3 '3D HNCA' . . . 51025 1 4 '3D HNCOCA' . . . 51025 1 5 '3D HNCACO' . . . 51025 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 . . 51025 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET H H 1 8.117766504 0.00649991349 . . . . . . . 1 MET H . 51025 1 2 . 1 . 1 1 1 MET C C 13 175.0469882 0.01904770845 . . . . . . . 1 MET C . 51025 1 3 . 1 . 1 1 1 MET CA C 13 54.68456231 0.03284120868 . . . . . . . 1 MET CA . 51025 1 4 . 1 . 1 1 1 MET N N 15 120.6928108 0.09501704801 . . . . . . . 1 MET N . 51025 1 5 . 1 . 1 2 2 ASN H H 1 8.235506673 0.003253869834 . . . . . . . 2 ASN H . 51025 1 6 . 1 . 1 2 2 ASN C C 13 174.6046052 0 . . . . . . . 2 ASN C . 51025 1 7 . 1 . 1 2 2 ASN N N 15 122.2260546 0.06499126232 . . . . . . . 2 ASN N . 51025 1 8 . 1 . 1 3 3 PRO C C 13 177.6929349 0 . . . . . . . 3 PRO C . 51025 1 9 . 1 . 1 3 3 PRO CA C 13 64.37363417 0 . . . . . . . 3 PRO CA . 51025 1 10 . 1 . 1 4 4 TYR H H 1 8.12446293 0.01601094416 . . . . . . . 4 TYR H . 51025 1 11 . 1 . 1 4 4 TYR C C 13 178.2561065 0 . . . . . . . 4 TYR C . 51025 1 12 . 1 . 1 4 4 TYR CA C 13 61.02835416 0.07784697509 . . . . . . . 4 TYR CA . 51025 1 13 . 1 . 1 4 4 TYR N N 15 116.32289 0.04340775556 . . . . . . . 4 TYR N . 51025 1 14 . 1 . 1 5 5 ILE H H 1 7.791282421 0.005430908585 . . . . . . . 5 ILE H . 51025 1 15 . 1 . 1 5 5 ILE C C 13 177.979759 0.0702805594 . . . . . . . 5 ILE C . 51025 1 16 . 1 . 1 5 5 ILE CA C 13 64.25808497 0.007233629434 . . . . . . . 5 ILE CA . 51025 1 17 . 1 . 1 5 5 ILE N N 15 120.4462412 0.06183591586 . . . . . . . 5 ILE N . 51025 1 18 . 1 . 1 6 6 TYR H H 1 6.948187597 0.005777393641 . . . . . . . 6 TYR H . 51025 1 19 . 1 . 1 6 6 TYR C C 13 177.8993206 0.01314801918 . . . . . . . 6 TYR C . 51025 1 20 . 1 . 1 6 6 TYR CA C 13 60.81494522 0.03374196186 . . . . . . . 6 TYR CA . 51025 1 21 . 1 . 1 6 6 TYR N N 15 118.8341189 0.09189801248 . . . . . . . 6 TYR N . 51025 1 22 . 1 . 1 7 7 LEU H H 1 7.668231189 0.005572210847 . . . . . . . 7 LEU H . 51025 1 23 . 1 . 1 7 7 LEU C C 13 178.5821124 0 . . . . . . . 7 LEU C . 51025 1 24 . 1 . 1 7 7 LEU CA C 13 57.22542675 0.02834664815 . . . . . . . 7 LEU CA . 51025 1 25 . 1 . 1 7 7 LEU N N 15 119.5913459 0.06730492901 . . . . . . . 7 LEU N . 51025 1 26 . 1 . 1 8 8 GLY H H 1 8.568011358 0.002889946467 . . . . . . . 8 GLY H . 51025 1 27 . 1 . 1 8 8 GLY C C 13 175.3366745 0.05139795851 . . . . . . . 8 GLY C . 51025 1 28 . 1 . 1 8 8 GLY CA C 13 47.12339688 0.009906909995 . . . . . . . 8 GLY CA . 51025 1 29 . 1 . 1 8 8 GLY N N 15 105.729403 0.07109535011 . . . . . . . 8 GLY N . 51025 1 30 . 1 . 1 9 9 GLY H H 1 8.594410643 0.008804793295 . . . . . . . 9 GLY H . 51025 1 31 . 1 . 1 9 9 GLY C C 13 173.9445498 0.02107686771 . . . . . . . 9 GLY C . 51025 1 32 . 1 . 1 9 9 GLY CA C 13 47.48833766 0.004748172033 . . . . . . . 9 GLY CA . 51025 1 33 . 1 . 1 9 9 GLY N N 15 108.8655739 0.05660976933 . . . . . . . 9 GLY N . 51025 1 34 . 1 . 1 10 10 ALA H H 1 8.680703886 0.01046509444 . . . . . . . 10 ALA H . 51025 1 35 . 1 . 1 10 10 ALA C C 13 180.9197835 0 . . . . . . . 10 ALA C . 51025 1 36 . 1 . 1 10 10 ALA CA C 13 55.42619875 0 . . . . . . . 10 ALA CA . 51025 1 37 . 1 . 1 10 10 ALA N N 15 125.8473835 0.06564088928 . . . . . . . 10 ALA N . 51025 1 38 . 1 . 1 15 15 VAL C C 13 179.2150344 0 . . . . . . . 15 VAL C . 51025 1 39 . 1 . 1 15 15 VAL CA C 13 65.49406027 0 . . . . . . . 15 VAL CA . 51025 1 40 . 1 . 1 16 16 ILE H H 1 8.901562814 0.004479975752 . . . . . . . 16 ILE H . 51025 1 41 . 1 . 1 16 16 ILE C C 13 178.2243893 0.04133404066 . . . . . . . 16 ILE C . 51025 1 42 . 1 . 1 16 16 ILE CA C 13 64.53617624 0.008525166602 . . . . . . . 16 ILE CA . 51025 1 43 . 1 . 1 16 16 ILE N N 15 122.7761375 0.06034861532 . . . . . . . 16 ILE N . 51025 1 44 . 1 . 1 17 17 GLY H H 1 8.850024525 0.006575432464 . . . . . . . 17 GLY H . 51025 1 45 . 1 . 1 17 17 GLY C C 13 174.3839985 0.06646956889 . . . . . . . 17 GLY C . 51025 1 46 . 1 . 1 17 17 GLY CA C 13 47.49281737 0 . . . . . . . 17 GLY CA . 51025 1 47 . 1 . 1 17 17 GLY N N 15 109.3476857 0.06422280769 . . . . . . . 17 GLY N . 51025 1 48 . 1 . 1 18 18 THR H H 1 8.532583025 0.004537397698 . . . . . . . 18 THR H . 51025 1 49 . 1 . 1 18 18 THR C C 13 178.3681606 0.02495449951 . . . . . . . 18 THR C . 51025 1 50 . 1 . 1 18 18 THR CA C 13 66.06621533 0.002924287682 . . . . . . . 18 THR CA . 51025 1 51 . 1 . 1 18 18 THR N N 15 118.3685842 0.07639959369 . . . . . . . 18 THR N . 51025 1 52 . 1 . 1 19 19 THR H H 1 7.644429859 0.006405928326 . . . . . . . 19 THR H . 51025 1 53 . 1 . 1 19 19 THR C C 13 177.1774807 0 . . . . . . . 19 THR C . 51025 1 54 . 1 . 1 19 19 THR CA C 13 67.09159007 0.01266398136 . . . . . . . 19 THR CA . 51025 1 55 . 1 . 1 19 19 THR N N 15 118.0531309 0.004679223612 . . . . . . . 19 THR N . 51025 1 56 . 1 . 1 20 20 LEU H H 1 8.672467106 0.005171067221 . . . . . . . 20 LEU H . 51025 1 57 . 1 . 1 20 20 LEU C C 13 178.5964643 0.09538080108 . . . . . . . 20 LEU C . 51025 1 58 . 1 . 1 20 20 LEU CA C 13 57.75086408 0.04656532662 . . . . . . . 20 LEU CA . 51025 1 59 . 1 . 1 20 20 LEU N N 15 122.1377025 0.04908625958 . . . . . . . 20 LEU N . 51025 1 60 . 1 . 1 21 21 MET H H 1 8.272997627 0.006556759898 . . . . . . . 21 MET H . 51025 1 61 . 1 . 1 21 21 MET C C 13 181.6940169 0.08989508287 . . . . . . . 21 MET C . 51025 1 62 . 1 . 1 21 21 MET CA C 13 59.25107163 0.00002362149444 . . . . . . . 21 MET CA . 51025 1 63 . 1 . 1 21 21 MET N N 15 121.699481 0.09136928433 . . . . . . . 21 MET N . 51025 1 64 . 1 . 1 22 22 LYS H H 1 7.620418879 0.003850668214 . . . . . . . 22 LYS H . 51025 1 65 . 1 . 1 22 22 LYS C C 13 178.3725835 0.05145779343 . . . . . . . 22 LYS C . 51025 1 66 . 1 . 1 22 22 LYS CA C 13 59.54541937 0.02063633901 . . . . . . . 22 LYS CA . 51025 1 67 . 1 . 1 22 22 LYS N N 15 125.1207902 0.06065746982 . . . . . . . 22 LYS N . 51025 1 68 . 1 . 1 23 23 PHE H H 1 7.489841993 0.003195346531 . . . . . . . 23 PHE H . 51025 1 69 . 1 . 1 23 23 PHE C C 13 176.1331884 0.04333969295 . . . . . . . 23 PHE C . 51025 1 70 . 1 . 1 23 23 PHE CA C 13 60.04471512 0.01275552208 . . . . . . . 23 PHE CA . 51025 1 71 . 1 . 1 23 23 PHE N N 15 119.2792788 0.0706843563 . . . . . . . 23 PHE N . 51025 1 72 . 1 . 1 24 24 SER H H 1 8.017137399 0.004028030486 . . . . . . . 24 SER H . 51025 1 73 . 1 . 1 24 24 SER C C 13 173.5217613 0 . . . . . . . 24 SER C . 51025 1 74 . 1 . 1 24 24 SER CA C 13 60.5269774 0.00003853245516 . . . . . . . 24 SER CA . 51025 1 75 . 1 . 1 24 24 SER N N 15 113.7991445 0.07328651782 . . . . . . . 24 SER N . 51025 1 76 . 1 . 1 25 25 GLU H H 1 7.726691405 0.003779194204 . . . . . . . 25 GLU H . 51025 1 77 . 1 . 1 25 25 GLU C C 13 177.8917791 0.04484136444 . . . . . . . 25 GLU C . 51025 1 78 . 1 . 1 25 25 GLU CA C 13 55.9415134 0.01273684177 . . . . . . . 25 GLU CA . 51025 1 79 . 1 . 1 25 25 GLU N N 15 121.3928672 0.0577627054 . . . . . . . 25 GLU N . 51025 1 80 . 1 . 1 26 26 GLY H H 1 9.390507834 0.003431382325 . . . . . . . 26 GLY H . 51025 1 81 . 1 . 1 26 26 GLY C C 13 174.9405241 0.0194133763 . . . . . . . 26 GLY C . 51025 1 82 . 1 . 1 26 26 GLY CA C 13 45.94696878 0.01848716738 . . . . . . . 26 GLY CA . 51025 1 83 . 1 . 1 26 26 GLY N N 15 112.2847461 0.06981029746 . . . . . . . 26 GLY N . 51025 1 84 . 1 . 1 27 27 PHE H H 1 7.919425209 0.009521947968 . . . . . . . 27 PHE H . 51025 1 85 . 1 . 1 27 27 PHE C C 13 174.1672519 0.003301221029 . . . . . . . 27 PHE C . 51025 1 86 . 1 . 1 27 27 PHE CA C 13 59.73179855 0.03393422061 . . . . . . . 27 PHE CA . 51025 1 87 . 1 . 1 27 27 PHE N N 15 113.4311859 0.1135462105 . . . . . . . 27 PHE N . 51025 1 88 . 1 . 1 28 28 THR H H 1 7.57598158 0.01464501988 . . . . . . . 28 THR H . 51025 1 89 . 1 . 1 28 28 THR C C 13 175.0720845 0 . . . . . . . 28 THR C . 51025 1 90 . 1 . 1 28 28 THR CA C 13 62.01931084 0.004824120029 . . . . . . . 28 THR CA . 51025 1 91 . 1 . 1 28 28 THR N N 15 102.7651599 0.100470326 . . . . . . . 28 THR N . 51025 1 92 . 1 . 1 29 29 ARG H H 1 7.437644131 0.006389950313 . . . . . . . 29 ARG H . 51025 1 93 . 1 . 1 29 29 ARG C C 13 178.1705467 0.05402194739 . . . . . . . 29 ARG C . 51025 1 94 . 1 . 1 29 29 ARG CA C 13 53.99173496 0.001889763713 . . . . . . . 29 ARG CA . 51025 1 95 . 1 . 1 29 29 ARG N N 15 120.0790151 0.07639557735 . . . . . . . 29 ARG N . 51025 1 96 . 1 . 1 30 30 LEU H H 1 9.099432257 0.003504394406 . . . . . . . 30 LEU H . 51025 1 97 . 1 . 1 30 30 LEU C C 13 177.3895361 0 . . . . . . . 30 LEU C . 51025 1 98 . 1 . 1 30 30 LEU CA C 13 59.9159897 0.003462092795 . . . . . . . 30 LEU CA . 51025 1 99 . 1 . 1 30 30 LEU N N 15 131.4113984 0.09740371479 . . . . . . . 30 LEU N . 51025 1 100 . 1 . 1 31 31 TRP H H 1 9.330241134 0.003138969315 . . . . . . . 31 TRP H . 51025 1 101 . 1 . 1 31 31 TRP C C 13 177.2439117 0 . . . . . . . 31 TRP C . 51025 1 102 . 1 . 1 31 31 TRP CA C 13 61.63248385 0 . . . . . . . 31 TRP CA . 51025 1 103 . 1 . 1 31 31 TRP N N 15 119.3958367 0.06037557311 . . . . . . . 31 TRP N . 51025 1 104 . 1 . 1 32 32 PRO C C 13 179.5754432 0 . . . . . . . 32 PRO C . 51025 1 105 . 1 . 1 33 33 SER H H 1 7.470017357 0.004281809501 . . . . . . . 33 SER H . 51025 1 106 . 1 . 1 33 33 SER C C 13 174.9373819 0 . . . . . . . 33 SER C . 51025 1 107 . 1 . 1 33 33 SER CA C 13 63.90970073 0.03820317888 . . . . . . . 33 SER CA . 51025 1 108 . 1 . 1 33 33 SER N N 15 116.1336337 0.07766524165 . . . . . . . 33 SER N . 51025 1 109 . 1 . 1 34 34 VAL H H 1 8.398081366 0.007144330797 . . . . . . . 34 VAL H . 51025 1 110 . 1 . 1 34 34 VAL C C 13 178.3935291 0.02760971799 . . . . . . . 34 VAL C . 51025 1 111 . 1 . 1 34 34 VAL CA C 13 66.55615049 0.03088854602 . . . . . . . 34 VAL CA . 51025 1 112 . 1 . 1 34 34 VAL N N 15 122.1646614 0.2076815069 . . . . . . . 34 VAL N . 51025 1 113 . 1 . 1 35 35 GLY H H 1 8.788665567 0.008600814811 . . . . . . . 35 GLY H . 51025 1 114 . 1 . 1 35 35 GLY C C 13 174.5143188 0.01925854684 . . . . . . . 35 GLY C . 51025 1 115 . 1 . 1 35 35 GLY CA C 13 47.76451613 0.04075151452 . . . . . . . 35 GLY CA . 51025 1 116 . 1 . 1 35 35 GLY N N 15 105.0697707 0.1103142008 . . . . . . . 35 GLY N . 51025 1 117 . 1 . 1 36 36 THR H H 1 8.278839837 0.003859712579 . . . . . . . 36 THR H . 51025 1 118 . 1 . 1 36 36 THR C C 13 175.0728104 0 . . . . . . . 36 THR C . 51025 1 119 . 1 . 1 36 36 THR CA C 13 68.40296131 0.05782842689 . . . . . . . 36 THR CA . 51025 1 120 . 1 . 1 36 36 THR N N 15 121.1536177 0.07648919053 . . . . . . . 36 THR N . 51025 1 121 . 1 . 1 37 37 ILE H H 1 7.541713718 0.00681289891 . . . . . . . 37 ILE H . 51025 1 122 . 1 . 1 37 37 ILE C C 13 178.2106684 0.002244844815 . . . . . . . 37 ILE C . 51025 1 123 . 1 . 1 37 37 ILE CA C 13 65.19934196 0.01035298226 . . . . . . . 37 ILE CA . 51025 1 124 . 1 . 1 37 37 ILE N N 15 119.4390897 0.04713774746 . . . . . . . 37 ILE N . 51025 1 125 . 1 . 1 38 38 ILE H H 1 8.293858004 0.00347107753 . . . . . . . 38 ILE H . 51025 1 126 . 1 . 1 38 38 ILE C C 13 177.8444795 0.07882947948 . . . . . . . 38 ILE C . 51025 1 127 . 1 . 1 38 38 ILE CA C 13 65.56593131 0.03693492156 . . . . . . . 38 ILE CA . 51025 1 128 . 1 . 1 38 38 ILE N N 15 118.8941963 0.04502039924 . . . . . . . 38 ILE N . 51025 1 129 . 1 . 1 39 39 CYS H H 1 8.202455328 0.005192967594 . . . . . . . 39 CYS H . 51025 1 130 . 1 . 1 39 39 CYS C C 13 177.4163234 0.05333506107 . . . . . . . 39 CYS C . 51025 1 131 . 1 . 1 39 39 CYS CA C 13 65.38950337 0.02368032362 . . . . . . . 39 CYS CA . 51025 1 132 . 1 . 1 39 39 CYS N N 15 116.7302687 0.08239030384 . . . . . . . 39 CYS N . 51025 1 133 . 1 . 1 40 40 TYR H H 1 8.521218142 0.003283145193 . . . . . . . 40 TYR H . 51025 1 134 . 1 . 1 40 40 TYR CA C 13 60.11109263 0 . . . . . . . 40 TYR CA . 51025 1 135 . 1 . 1 40 40 TYR N N 15 119.3007416 0.07154851182 . . . . . . . 40 TYR N . 51025 1 136 . 1 . 1 42 42 ALA C C 13 178.4675243 0 . . . . . . . 42 ALA C . 51025 1 137 . 1 . 1 43 43 SER H H 1 8.708133991 0.003405014089 . . . . . . . 43 SER H . 51025 1 138 . 1 . 1 43 43 SER C C 13 176.1754668 0 . . . . . . . 43 SER C . 51025 1 139 . 1 . 1 43 43 SER CA C 13 62.17415437 0.02134623438 . . . . . . . 43 SER CA . 51025 1 140 . 1 . 1 43 43 SER N N 15 113.264362 0.05744433779 . . . . . . . 43 SER N . 51025 1 141 . 1 . 1 44 44 PHE H H 1 8.108217571 0.005475987747 . . . . . . . 44 PHE H . 51025 1 142 . 1 . 1 44 44 PHE C C 13 177.2011238 0.04735512954 . . . . . . . 44 PHE C . 51025 1 143 . 1 . 1 44 44 PHE CA C 13 60.76003644 0.02232884021 . . . . . . . 44 PHE CA . 51025 1 144 . 1 . 1 44 44 PHE N N 15 117.3673899 0.09005375348 . . . . . . . 44 PHE N . 51025 1 145 . 1 . 1 45 45 TRP H H 1 8.391442859 0.009062395881 . . . . . . . 45 TRP H . 51025 1 146 . 1 . 1 45 45 TRP C C 13 178.4402879 0.06968574427 . . . . . . . 45 TRP C . 51025 1 147 . 1 . 1 45 45 TRP CA C 13 62.04294764 0.09896927289 . . . . . . . 45 TRP CA . 51025 1 148 . 1 . 1 45 45 TRP N N 15 119.9222915 0.07829572746 . . . . . . . 45 TRP N . 51025 1 149 . 1 . 1 46 46 LEU H H 1 8.924842608 0.005217497574 . . . . . . . 46 LEU H . 51025 1 150 . 1 . 1 46 46 LEU CA C 13 57.87194129 0 . . . . . . . 46 LEU CA . 51025 1 151 . 1 . 1 46 46 LEU N N 15 118.7518657 0.07784218107 . . . . . . . 46 LEU N . 51025 1 152 . 1 . 1 47 47 LEU C C 13 179.3847931 0 . . . . . . . 47 LEU C . 51025 1 153 . 1 . 1 48 48 ALA H H 1 8.120641801 0.003877084027 . . . . . . . 48 ALA H . 51025 1 154 . 1 . 1 48 48 ALA C C 13 179.7770312 0.08189407665 . . . . . . . 48 ALA C . 51025 1 155 . 1 . 1 48 48 ALA CA C 13 54.66420158 0.02381060792 . . . . . . . 48 ALA CA . 51025 1 156 . 1 . 1 48 48 ALA N N 15 121.6280094 0.03155647109 . . . . . . . 48 ALA N . 51025 1 157 . 1 . 1 49 49 GLN H H 1 7.280611719 0.004234963132 . . . . . . . 49 GLN H . 51025 1 158 . 1 . 1 49 49 GLN C C 13 178.0046431 0.05777799423 . . . . . . . 49 GLN C . 51025 1 159 . 1 . 1 49 49 GLN CA C 13 56.34699707 0 . . . . . . . 49 GLN CA . 51025 1 160 . 1 . 1 49 49 GLN N N 15 114.3124625 0.03796521986 . . . . . . . 49 GLN N . 51025 1 161 . 1 . 1 50 50 THR H H 1 7.657039281 0.005347577871 . . . . . . . 50 THR H . 51025 1 162 . 1 . 1 50 50 THR C C 13 176.8285925 0 . . . . . . . 50 THR C . 51025 1 163 . 1 . 1 50 50 THR CA C 13 65.64300162 0.008773137202 . . . . . . . 50 THR CA . 51025 1 164 . 1 . 1 50 50 THR N N 15 112.140141 0.06917188614 . . . . . . . 50 THR N . 51025 1 165 . 1 . 1 51 51 LEU H H 1 7.288675141 0.005286600363 . . . . . . . 51 LEU H . 51025 1 166 . 1 . 1 51 51 LEU C C 13 177.2832952 0 . . . . . . . 51 LEU C . 51025 1 167 . 1 . 1 51 51 LEU CA C 13 56.02485755 0.01629912374 . . . . . . . 51 LEU CA . 51025 1 168 . 1 . 1 51 51 LEU N N 15 120.1385172 0.0692637698 . . . . . . . 51 LEU N . 51025 1 169 . 1 . 1 52 52 ALA H H 1 7.216758338 0.004817408908 . . . . . . . 52 ALA H . 51025 1 170 . 1 . 1 52 52 ALA C C 13 177.5478908 0.04430294676 . . . . . . . 52 ALA C . 51025 1 171 . 1 . 1 52 52 ALA CA C 13 52.85370719 0.03193450551 . . . . . . . 52 ALA CA . 51025 1 172 . 1 . 1 52 52 ALA N N 15 119.064471 0.07406818779 . . . . . . . 52 ALA N . 51025 1 173 . 1 . 1 53 53 TYR H H 1 7.717831786 0.005505034843 . . . . . . . 53 TYR H . 51025 1 174 . 1 . 1 53 53 TYR C C 13 174.9866738 0.02747476982 . . . . . . . 53 TYR C . 51025 1 175 . 1 . 1 53 53 TYR CA C 13 58.21870051 0.009082498339 . . . . . . . 53 TYR CA . 51025 1 176 . 1 . 1 53 53 TYR N N 15 113.8648565 0.06381254019 . . . . . . . 53 TYR N . 51025 1 177 . 1 . 1 54 54 ILE H H 1 7.831627955 0.003257406833 . . . . . . . 54 ILE H . 51025 1 178 . 1 . 1 54 54 ILE C C 13 172.8718142 0 . . . . . . . 54 ILE C . 51025 1 179 . 1 . 1 54 54 ILE CA C 13 57.41355266 0 . . . . . . . 54 ILE CA . 51025 1 180 . 1 . 1 54 54 ILE N N 15 119.6941516 0.04714565696 . . . . . . . 54 ILE N . 51025 1 181 . 1 . 1 55 55 PRO C C 13 177.7166819 0 . . . . . . . 55 PRO C . 51025 1 182 . 1 . 1 55 55 PRO CA C 13 62.67870141 0 . . . . . . . 55 PRO CA . 51025 1 183 . 1 . 1 56 56 THR H H 1 8.24429876 0.005927942754 . . . . . . . 56 THR H . 51025 1 184 . 1 . 1 56 56 THR C C 13 175.7510157 0.01268861753 . . . . . . . 56 THR C . 51025 1 185 . 1 . 1 56 56 THR CA C 13 65.88310224 0.00365991974 . . . . . . . 56 THR CA . 51025 1 186 . 1 . 1 56 56 THR N N 15 118.5219668 0.06522944853 . . . . . . . 56 THR N . 51025 1 187 . 1 . 1 57 57 GLY H H 1 8.78649167 0.00396488337 . . . . . . . 57 GLY H . 51025 1 188 . 1 . 1 57 57 GLY C C 13 175.9634948 0.03050305784 . . . . . . . 57 GLY C . 51025 1 189 . 1 . 1 57 57 GLY CA C 13 47.20137392 0.01267004021 . . . . . . . 57 GLY CA . 51025 1 190 . 1 . 1 57 57 GLY N N 15 107.4310842 0.05776305942 . . . . . . . 57 GLY N . 51025 1 191 . 1 . 1 58 58 ILE H H 1 6.839903968 0.00724135597 . . . . . . . 58 ILE H . 51025 1 192 . 1 . 1 58 58 ILE C C 13 176.9061996 0.03707306556 . . . . . . . 58 ILE C . 51025 1 193 . 1 . 1 58 58 ILE CA C 13 64.18976882 0.0009826321589 . . . . . . . 58 ILE CA . 51025 1 194 . 1 . 1 58 58 ILE N N 15 119.4499375 0.06024265972 . . . . . . . 58 ILE N . 51025 1 195 . 1 . 1 59 59 ALA H H 1 7.896146385 0.003738461899 . . . . . . . 59 ALA H . 51025 1 196 . 1 . 1 59 59 ALA C C 13 179.1461816 0 . . . . . . . 59 ALA C . 51025 1 197 . 1 . 1 59 59 ALA CA C 13 55.26307806 0.01876553522 . . . . . . . 59 ALA CA . 51025 1 198 . 1 . 1 59 59 ALA N N 15 121.0362004 0.05656050465 . . . . . . . 59 ALA N . 51025 1 199 . 1 . 1 60 60 TYR H H 1 8.633288313 0.0018234181 . . . . . . . 60 TYR H . 51025 1 200 . 1 . 1 60 60 TYR CA C 13 60.17133441 0 . . . . . . . 60 TYR CA . 51025 1 201 . 1 . 1 60 60 TYR N N 15 115.0657332 0.03450392404 . . . . . . . 60 TYR N . 51025 1 202 . 1 . 1 62 62 ILE H H 1 8.021776483 0.005294882503 . . . . . . . 62 ILE H . 51025 1 203 . 1 . 1 62 62 ILE N N 15 115.7232346 0.07153940196 . . . . . . . 62 ILE N . 51025 1 204 . 1 . 1 67 67 GLY C C 13 175.0154369 0 . . . . . . . 67 GLY C . 51025 1 205 . 1 . 1 68 68 ILE H H 1 8.761120423 0.007958364054 . . . . . . . 68 ILE H . 51025 1 206 . 1 . 1 68 68 ILE C C 13 179.0467722 0.04868097469 . . . . . . . 68 ILE C . 51025 1 207 . 1 . 1 68 68 ILE CA C 13 66.27475567 0.007241374997 . . . . . . . 68 ILE CA . 51025 1 208 . 1 . 1 68 68 ILE N N 15 120.7837351 0.07753597226 . . . . . . . 68 ILE N . 51025 1 209 . 1 . 1 69 69 VAL H H 1 7.402821462 0.004366712286 . . . . . . . 69 VAL H . 51025 1 210 . 1 . 1 69 69 VAL CA C 13 66.84836931 0 . . . . . . . 69 VAL CA . 51025 1 211 . 1 . 1 69 69 VAL N N 15 119.7424575 0.06217904573 . . . . . . . 69 VAL N . 51025 1 212 . 1 . 1 70 70 LEU C C 13 179.4670044 0 . . . . . . . 70 LEU C . 51025 1 213 . 1 . 1 71 71 ILE H H 1 9.206081364 0.01270325172 . . . . . . . 71 ILE H . 51025 1 214 . 1 . 1 71 71 ILE C C 13 179.8402557 0 . . . . . . . 71 ILE C . 51025 1 215 . 1 . 1 71 71 ILE CA C 13 65.60428272 0.005862188548 . . . . . . . 71 ILE CA . 51025 1 216 . 1 . 1 71 71 ILE N N 15 119.9346486 0.09230376592 . . . . . . . 71 ILE N . 51025 1 217 . 1 . 1 72 72 SER H H 1 7.811465412 0.003363056465 . . . . . . . 72 SER H . 51025 1 218 . 1 . 1 72 72 SER C C 13 176.7621474 0 . . . . . . . 72 SER C . 51025 1 219 . 1 . 1 72 72 SER CA C 13 63.08165177 0.02239658891 . . . . . . . 72 SER CA . 51025 1 220 . 1 . 1 72 72 SER N N 15 118.5938592 0.07868642998 . . . . . . . 72 SER N . 51025 1 221 . 1 . 1 73 73 LEU H H 1 8.493502082 0.006134790822 . . . . . . . 73 LEU H . 51025 1 222 . 1 . 1 73 73 LEU C C 13 178.5194485 0.04854130349 . . . . . . . 73 LEU C . 51025 1 223 . 1 . 1 73 73 LEU CA C 13 58.16259063 0.03053403354 . . . . . . . 73 LEU CA . 51025 1 224 . 1 . 1 73 73 LEU N N 15 124.3046165 0.07967235238 . . . . . . . 73 LEU N . 51025 1 225 . 1 . 1 74 74 LEU H H 1 8.723257555 0.003176887306 . . . . . . . 74 LEU H . 51025 1 226 . 1 . 1 74 74 LEU C C 13 179.0855615 0.09311663002 . . . . . . . 74 LEU C . 51025 1 227 . 1 . 1 74 74 LEU CA C 13 58.06217046 0 . . . . . . . 74 LEU CA . 51025 1 228 . 1 . 1 74 74 LEU N N 15 119.152314 0.04958712355 . . . . . . . 74 LEU N . 51025 1 229 . 1 . 1 75 75 SER H H 1 8.247336623 0.003596130581 . . . . . . . 75 SER H . 51025 1 230 . 1 . 1 75 75 SER C C 13 177.1188007 0 . . . . . . . 75 SER C . 51025 1 231 . 1 . 1 75 75 SER CA C 13 62.81137409 0.01336217878 . . . . . . . 75 SER CA . 51025 1 232 . 1 . 1 75 75 SER N N 15 115.433822 0.05810681776 . . . . . . . 75 SER N . 51025 1 233 . 1 . 1 76 76 TRP H H 1 7.869587432 0.005086575609 . . . . . . . 76 TRP H . 51025 1 234 . 1 . 1 76 76 TRP C C 13 177.8518045 0.02533483379 . . . . . . . 76 TRP C . 51025 1 235 . 1 . 1 76 76 TRP CA C 13 59.25962112 0.004319798222 . . . . . . . 76 TRP CA . 51025 1 236 . 1 . 1 76 76 TRP N N 15 125.6531338 0.07360362947 . . . . . . . 76 TRP N . 51025 1 237 . 1 . 1 77 77 GLY H H 1 8.203447305 0.003148998291 . . . . . . . 77 GLY H . 51025 1 238 . 1 . 1 77 77 GLY C C 13 173.732972 0.0282792702 . . . . . . . 77 GLY C . 51025 1 239 . 1 . 1 77 77 GLY CA C 13 46.98898048 0.0164615914 . . . . . . . 77 GLY CA . 51025 1 240 . 1 . 1 77 77 GLY N N 15 104.3118277 0.06849015218 . . . . . . . 77 GLY N . 51025 1 241 . 1 . 1 78 78 PHE H H 1 8.492704001 0.003409312596 . . . . . . . 78 PHE H . 51025 1 242 . 1 . 1 78 78 PHE C C 13 176.7945492 0.08269001794 . . . . . . . 78 PHE C . 51025 1 243 . 1 . 1 78 78 PHE CA C 13 58.82836998 0.04320464089 . . . . . . . 78 PHE CA . 51025 1 244 . 1 . 1 78 78 PHE N N 15 114.4648839 0.06925856133 . . . . . . . 78 PHE N . 51025 1 245 . 1 . 1 79 79 PHE H H 1 6.863520755 0.006424786257 . . . . . . . 79 PHE H . 51025 1 246 . 1 . 1 79 79 PHE C C 13 176.5553872 0.01377349499 . . . . . . . 79 PHE C . 51025 1 247 . 1 . 1 79 79 PHE CA C 13 55.18723583 0.007247218079 . . . . . . . 79 PHE CA . 51025 1 248 . 1 . 1 79 79 PHE N N 15 112.3836553 0.08383790582 . . . . . . . 79 PHE N . 51025 1 249 . 1 . 1 80 80 GLY H H 1 7.514861941 0.002983988965 . . . . . . . 80 GLY H . 51025 1 250 . 1 . 1 80 80 GLY C C 13 175.0427124 0.002477220024 . . . . . . . 80 GLY C . 51025 1 251 . 1 . 1 80 80 GLY CA C 13 46.31323108 0.01111554798 . . . . . . . 80 GLY CA . 51025 1 252 . 1 . 1 80 80 GLY N N 15 109.2952436 0.06262292648 . . . . . . . 80 GLY N . 51025 1 253 . 1 . 1 81 81 GLN H H 1 7.602272943 0.006464452269 . . . . . . . 81 GLN H . 51025 1 254 . 1 . 1 81 81 GLN C C 13 174.1761125 0.0008997774401 . . . . . . . 81 GLN C . 51025 1 255 . 1 . 1 81 81 GLN CA C 13 55.41338265 0.02224778167 . . . . . . . 81 GLN CA . 51025 1 256 . 1 . 1 81 81 GLN N N 15 119.5067713 0.0726051607 . . . . . . . 81 GLN N . 51025 1 257 . 1 . 1 82 82 ARG H H 1 7.85012413 0.004640160708 . . . . . . . 82 ARG H . 51025 1 258 . 1 . 1 82 82 ARG C C 13 175.308345 0.01568353179 . . . . . . . 82 ARG C . 51025 1 259 . 1 . 1 82 82 ARG CA C 13 55.29782819 0.01680712079 . . . . . . . 82 ARG CA . 51025 1 260 . 1 . 1 82 82 ARG N N 15 126.3109008 0.05616637071 . . . . . . . 82 ARG N . 51025 1 261 . 1 . 1 83 83 LEU H H 1 6.741868011 0.00941198607 . . . . . . . 83 LEU H . 51025 1 262 . 1 . 1 83 83 LEU C C 13 174.8254829 0.0009055307125 . . . . . . . 83 LEU C . 51025 1 263 . 1 . 1 83 83 LEU CA C 13 52.89158532 0.01096014576 . . . . . . . 83 LEU CA . 51025 1 264 . 1 . 1 83 83 LEU N N 15 123.0609396 0.07829385181 . . . . . . . 83 LEU N . 51025 1 265 . 1 . 1 84 84 ASP H H 1 7.486927609 0.003569987234 . . . . . . . 84 ASP H . 51025 1 266 . 1 . 1 84 84 ASP C C 13 175.3460787 0.01028352477 . . . . . . . 84 ASP C . 51025 1 267 . 1 . 1 84 84 ASP CA C 13 50.92765775 0.01270083893 . . . . . . . 84 ASP CA . 51025 1 268 . 1 . 1 84 84 ASP N N 15 119.1786568 0.0577730521 . . . . . . . 84 ASP N . 51025 1 269 . 1 . 1 85 85 LEU H H 1 8.751418317 0.005015254279 . . . . . . . 85 LEU H . 51025 1 270 . 1 . 1 85 85 LEU C C 13 175.9176979 0 . . . . . . . 85 LEU C . 51025 1 271 . 1 . 1 85 85 LEU CA C 13 59.27318858 0 . . . . . . . 85 LEU CA . 51025 1 272 . 1 . 1 85 85 LEU N N 15 118.5498467 0.1526056918 . . . . . . . 85 LEU N . 51025 1 273 . 1 . 1 86 86 PRO C C 13 177.8982883 0 . . . . . . . 86 PRO C . 51025 1 274 . 1 . 1 86 86 PRO CA C 13 66.15346503 0 . . . . . . . 86 PRO CA . 51025 1 275 . 1 . 1 87 87 ALA H H 1 7.541463429 0.00457891162 . . . . . . . 87 ALA H . 51025 1 276 . 1 . 1 87 87 ALA C C 13 179.0236881 0.06056801726 . . . . . . . 87 ALA C . 51025 1 277 . 1 . 1 87 87 ALA CA C 13 55.35845921 0.006473789262 . . . . . . . 87 ALA CA . 51025 1 278 . 1 . 1 87 87 ALA N N 15 117.4777296 0.1343896328 . . . . . . . 87 ALA N . 51025 1 279 . 1 . 1 88 88 ILE H H 1 8.217058148 0.004130313431 . . . . . . . 88 ILE H . 51025 1 280 . 1 . 1 88 88 ILE C C 13 178.2232436 0.08618688361 . . . . . . . 88 ILE C . 51025 1 281 . 1 . 1 88 88 ILE CA C 13 65.13231744 0.01210634404 . . . . . . . 88 ILE CA . 51025 1 282 . 1 . 1 88 88 ILE N N 15 118.2766171 0.05882493921 . . . . . . . 88 ILE N . 51025 1 283 . 1 . 1 89 89 ILE H H 1 8.786420556 0.003127506062 . . . . . . . 89 ILE H . 51025 1 284 . 1 . 1 89 89 ILE C C 13 178.3450689 0.08874244601 . . . . . . . 89 ILE C . 51025 1 285 . 1 . 1 89 89 ILE CA C 13 64.2853074 0.02876634119 . . . . . . . 89 ILE CA . 51025 1 286 . 1 . 1 89 89 ILE N N 15 119.3399371 0.05093059585 . . . . . . . 89 ILE N . 51025 1 287 . 1 . 1 90 90 GLY H H 1 8.815861999 0.008111646934 . . . . . . . 90 GLY H . 51025 1 288 . 1 . 1 90 90 GLY C C 13 175.781668 0.02490300363 . . . . . . . 90 GLY C . 51025 1 289 . 1 . 1 90 90 GLY CA C 13 47.53025557 0.0384859155 . . . . . . . 90 GLY CA . 51025 1 290 . 1 . 1 90 90 GLY N N 15 107.5703417 0.05690068521 . . . . . . . 90 GLY N . 51025 1 291 . 1 . 1 91 91 MET H H 1 8.66060014 0.00447475444 . . . . . . . 91 MET H . 51025 1 292 . 1 . 1 91 91 MET C C 13 178.4234929 0.05055124201 . . . . . . . 91 MET C . 51025 1 293 . 1 . 1 91 91 MET CA C 13 59.7522207 0.01142696345 . . . . . . . 91 MET CA . 51025 1 294 . 1 . 1 91 91 MET N N 15 120.8270632 0.05980504388 . . . . . . . 91 MET N . 51025 1 295 . 1 . 1 92 92 MET H H 1 8.581435289 0.003121160849 . . . . . . . 92 MET H . 51025 1 296 . 1 . 1 92 92 MET C C 13 178.1471295 0.07118386226 . . . . . . . 92 MET C . 51025 1 297 . 1 . 1 92 92 MET CA C 13 59.19270124 0.01986630309 . . . . . . . 92 MET CA . 51025 1 298 . 1 . 1 92 92 MET N N 15 120.2161298 0.05099505075 . . . . . . . 92 MET N . 51025 1 299 . 1 . 1 93 93 LEU H H 1 8.238493946 0.003735459788 . . . . . . . 93 LEU H . 51025 1 300 . 1 . 1 93 93 LEU CA C 13 58.34417539 0 . . . . . . . 93 LEU CA . 51025 1 301 . 1 . 1 93 93 LEU N N 15 120.4742999 0.1164025561 . . . . . . . 93 LEU N . 51025 1 302 . 1 . 1 95 95 CYS C C 13 176.4022104 0 . . . . . . . 95 CYS C . 51025 1 303 . 1 . 1 96 96 ALA H H 1 8.802463474 0.002672303601 . . . . . . . 96 ALA H . 51025 1 304 . 1 . 1 96 96 ALA C C 13 179.0486162 0 . . . . . . . 96 ALA C . 51025 1 305 . 1 . 1 96 96 ALA CA C 13 54.94813403 0.02154982183 . . . . . . . 96 ALA CA . 51025 1 306 . 1 . 1 96 96 ALA N N 15 119.8491395 0.04786673066 . . . . . . . 96 ALA N . 51025 1 307 . 1 . 1 97 97 GLY H H 1 8.537674802 0.003276415916 . . . . . . . 97 GLY H . 51025 1 308 . 1 . 1 97 97 GLY C C 13 175.1355105 0.02712630635 . . . . . . . 97 GLY C . 51025 1 309 . 1 . 1 97 97 GLY CA C 13 48.39683772 0.00722143515 . . . . . . . 97 GLY CA . 51025 1 310 . 1 . 1 97 97 GLY N N 15 105.5939184 0.04884668491 . . . . . . . 97 GLY N . 51025 1 311 . 1 . 1 98 98 VAL H H 1 8.360846427 0.004321951526 . . . . . . . 98 VAL H . 51025 1 312 . 1 . 1 98 98 VAL C C 13 178.4579404 0 . . . . . . . 98 VAL C . 51025 1 313 . 1 . 1 98 98 VAL CA C 13 66.78249471 0 . . . . . . . 98 VAL CA . 51025 1 314 . 1 . 1 98 98 VAL N N 15 120.9692589 0.06676883578 . . . . . . . 98 VAL N . 51025 1 315 . 1 . 1 100 100 ILE C C 13 177.8078822 0 . . . . . . . 100 ILE C . 51025 1 316 . 1 . 1 101 101 ILE H H 1 8.002914437 0.003943529308 . . . . . . . 101 ILE H . 51025 1 317 . 1 . 1 101 101 ILE C C 13 176.7519883 0.03280274243 . . . . . . . 101 ILE C . 51025 1 318 . 1 . 1 101 101 ILE CA C 13 65.75276133 0.04530350446 . . . . . . . 101 ILE CA . 51025 1 319 . 1 . 1 101 101 ILE N N 15 118.1175063 0.0643977324 . . . . . . . 101 ILE N . 51025 1 320 . 1 . 1 102 102 ASN H H 1 7.55737215 0.004660674339 . . . . . . . 102 ASN H . 51025 1 321 . 1 . 1 102 102 ASN C C 13 175.9059709 0 . . . . . . . 102 ASN C . 51025 1 322 . 1 . 1 102 102 ASN CA C 13 56.43012898 0.01643440758 . . . . . . . 102 ASN CA . 51025 1 323 . 1 . 1 102 102 ASN N N 15 114.475051 0.1030062933 . . . . . . . 102 ASN N . 51025 1 324 . 1 . 1 103 103 LEU H H 1 8.338960964 0.004933480692 . . . . . . . 103 LEU H . 51025 1 325 . 1 . 1 103 103 LEU C C 13 177.5690885 0 . . . . . . . 103 LEU C . 51025 1 326 . 1 . 1 103 103 LEU CA C 13 55.81396656 0.03302272393 . . . . . . . 103 LEU CA . 51025 1 327 . 1 . 1 103 103 LEU N N 15 115.0185426 0.06801730648 . . . . . . . 103 LEU N . 51025 1 328 . 1 . 1 104 104 LEU H H 1 7.684363948 0.006346823058 . . . . . . . 104 LEU H . 51025 1 329 . 1 . 1 104 104 LEU C C 13 176.6647645 0.01838637328 . . . . . . . 104 LEU C . 51025 1 330 . 1 . 1 104 104 LEU CA C 13 54.3772317 0.02130390108 . . . . . . . 104 LEU CA . 51025 1 331 . 1 . 1 104 104 LEU N N 15 114.7563406 0.07626026314 . . . . . . . 104 LEU N . 51025 1 332 . 1 . 1 105 105 SER H H 1 7.135413863 0.003794230852 . . . . . . . 105 SER H . 51025 1 333 . 1 . 1 105 105 SER C C 13 175.5890141 0 . . . . . . . 105 SER C . 51025 1 334 . 1 . 1 105 105 SER CA C 13 57.52948517 0.0004893348361 . . . . . . . 105 SER CA . 51025 1 335 . 1 . 1 105 105 SER N N 15 112.3914475 0.07995443588 . . . . . . . 105 SER N . 51025 1 336 . 1 . 1 106 106 ARG H H 1 9.443596859 0.004018692273 . . . . . . . 106 ARG H . 51025 1 337 . 1 . 1 106 106 ARG C C 13 176.7060445 0.03381163517 . . . . . . . 106 ARG C . 51025 1 338 . 1 . 1 106 106 ARG CA C 13 55.53658741 0.0008580368995 . . . . . . . 106 ARG CA . 51025 1 339 . 1 . 1 106 106 ARG N N 15 127.4301856 0.06657625553 . . . . . . . 106 ARG N . 51025 1 340 . 1 . 1 107 107 SER H H 1 8.536000889 0.004888980376 . . . . . . . 107 SER H . 51025 1 341 . 1 . 1 107 107 SER C C 13 174.0308029 0 . . . . . . . 107 SER C . 51025 1 342 . 1 . 1 107 107 SER CA C 13 58.44370256 0.01438950278 . . . . . . . 107 SER CA . 51025 1 343 . 1 . 1 107 107 SER N N 15 117.424846 0.05821566603 . . . . . . . 107 SER N . 51025 1 344 . 1 . 1 108 108 THR H H 1 7.696094487 0.003509785912 . . . . . . . 108 THR H . 51025 1 345 . 1 . 1 108 108 THR C C 13 172.7861799 0 . . . . . . . 108 THR C . 51025 1 346 . 1 . 1 108 108 THR CA C 13 59.18437602 0 . . . . . . . 108 THR CA . 51025 1 347 . 1 . 1 108 108 THR N N 15 117.018364 0.07145385017 . . . . . . . 108 THR N . 51025 1 348 . 1 . 1 109 109 PRO C C 13 175.6466721 0 . . . . . . . 109 PRO C . 51025 1 349 . 1 . 1 110 110 HIS H H 1 7.857920351 0.006822564633 . . . . . . . 110 HIS H . 51025 1 350 . 1 . 1 110 110 HIS C C 13 178.7418548 0 . . . . . . . 110 HIS C . 51025 1 351 . 1 . 1 110 110 HIS N N 15 123.9192821 0.06454962215 . . . . . . . 110 HIS N . 51025 1 352 . 2 . 1 1 1 MET H H 1 8.106292057 0.00503325859 . . . . . . . 1 MET H . 51025 1 353 . 2 . 1 1 1 MET C C 13 174.8640922 0 . . . . . . . 1 MET C . 51025 1 354 . 2 . 1 1 1 MET CA C 13 54.70272482 0.01607202125 . . . . . . . 1 MET CA . 51025 1 355 . 2 . 1 1 1 MET N N 15 120.6224306 0.002101011834 . . . . . . . 1 MET N . 51025 1 356 . 2 . 1 2 2 ASN H H 1 8.388374767 0.002560515819 . . . . . . . 2 ASN H . 51025 1 357 . 2 . 1 2 2 ASN N N 15 122.6860284 0.07888977523 . . . . . . . 2 ASN N . 51025 1 358 . 2 . 1 3 3 PRO C C 13 178.0175407 0 . . . . . . . 3 PRO C . 51025 1 359 . 2 . 1 3 3 PRO CA C 13 64.20821986 0 . . . . . . . 3 PRO CA . 51025 1 360 . 2 . 1 4 4 TYR H H 1 8.334136148 0.002713402106 . . . . . . . 4 TYR H . 51025 1 361 . 2 . 1 4 4 TYR C C 13 178.3186051 0.06873677381 . . . . . . . 4 TYR C . 51025 1 362 . 2 . 1 4 4 TYR CA C 13 61.63724569 0.01314787777 . . . . . . . 4 TYR CA . 51025 1 363 . 2 . 1 4 4 TYR N N 15 116.5004353 0.0696531031 . . . . . . . 4 TYR N . 51025 1 364 . 2 . 1 5 5 ILE H H 1 7.788910424 0.01090687336 . . . . . . . 5 ILE H . 51025 1 365 . 2 . 1 5 5 ILE C C 13 177.9658181 0.06071225239 . . . . . . . 5 ILE C . 51025 1 366 . 2 . 1 5 5 ILE CA C 13 64.31989465 0.009327434797 . . . . . . . 5 ILE CA . 51025 1 367 . 2 . 1 5 5 ILE N N 15 121.1286546 0.07563723338 . . . . . . . 5 ILE N . 51025 1 368 . 2 . 1 6 6 TYR H H 1 6.835309887 0.005040629648 . . . . . . . 6 TYR H . 51025 1 369 . 2 . 1 6 6 TYR C C 13 177.9581013 0.07827136487 . . . . . . . 6 TYR C . 51025 1 370 . 2 . 1 6 6 TYR CA C 13 61.2939764 0.02023888952 . . . . . . . 6 TYR CA . 51025 1 371 . 2 . 1 6 6 TYR N N 15 118.8251868 0.09664907071 . . . . . . . 6 TYR N . 51025 1 372 . 2 . 1 7 7 LEU H H 1 7.858353981 0.006033335319 . . . . . . . 7 LEU H . 51025 1 373 . 2 . 1 7 7 LEU C C 13 178.5902813 0.0821300422 . . . . . . . 7 LEU C . 51025 1 374 . 2 . 1 7 7 LEU CA C 13 57.43797466 0.0003951809345 . . . . . . . 7 LEU CA . 51025 1 375 . 2 . 1 7 7 LEU N N 15 120.1784161 0.05144373223 . . . . . . . 7 LEU N . 51025 1 376 . 2 . 1 8 8 GLY H H 1 8.720160315 0.004846021893 . . . . . . . 8 GLY H . 51025 1 377 . 2 . 1 8 8 GLY C C 13 175.546511 0.02653703454 . . . . . . . 8 GLY C . 51025 1 378 . 2 . 1 8 8 GLY CA C 13 47.16791075 0.03017369887 . . . . . . . 8 GLY CA . 51025 1 379 . 2 . 1 8 8 GLY N N 15 106.2549105 0.08583208779 . . . . . . . 8 GLY N . 51025 1 380 . 2 . 1 9 9 GLY H H 1 8.666054422 0.004362932056 . . . . . . . 9 GLY H . 51025 1 381 . 2 . 1 9 9 GLY C C 13 174.1819753 0.03113524921 . . . . . . . 9 GLY C . 51025 1 382 . 2 . 1 9 9 GLY CA C 13 47.58022277 0.02014391097 . . . . . . . 9 GLY CA . 51025 1 383 . 2 . 1 9 9 GLY N N 15 109.331584 0.08760489883 . . . . . . . 9 GLY N . 51025 1 384 . 2 . 1 10 10 ALA H H 1 8.799647876 0.006038966008 . . . . . . . 10 ALA H . 51025 1 385 . 2 . 1 10 10 ALA C C 13 181.9979009 0.0856906888 . . . . . . . 10 ALA C . 51025 1 386 . 2 . 1 10 10 ALA CA C 13 55.32338143 0.03459080688 . . . . . . . 10 ALA CA . 51025 1 387 . 2 . 1 10 10 ALA N N 15 125.3051441 0.06629890427 . . . . . . . 10 ALA N . 51025 1 388 . 2 . 1 11 11 ILE H H 1 8.442965557 0.003752026326 . . . . . . . 11 ILE H . 51025 1 389 . 2 . 1 11 11 ILE C C 13 177.2669844 0 . . . . . . . 11 ILE C . 51025 1 390 . 2 . 1 11 11 ILE CA C 13 64.04751628 0.005378217707 . . . . . . . 11 ILE CA . 51025 1 391 . 2 . 1 11 11 ILE N N 15 122.1464407 0.069086584 . . . . . . . 11 ILE N . 51025 1 392 . 2 . 1 12 12 LEU H H 1 8.358992438 0.003555784099 . . . . . . . 12 LEU H . 51025 1 393 . 2 . 1 12 12 LEU C C 13 178.3932667 0.008071001125 . . . . . . . 12 LEU C . 51025 1 394 . 2 . 1 12 12 LEU CA C 13 58.07158012 0.008560505163 . . . . . . . 12 LEU CA . 51025 1 395 . 2 . 1 12 12 LEU N N 15 120.158249 0.07324861992 . . . . . . . 12 LEU N . 51025 1 396 . 2 . 1 13 13 ALA H H 1 8.693195994 0.006734628488 . . . . . . . 13 ALA H . 51025 1 397 . 2 . 1 13 13 ALA C C 13 179.0174901 0.009058530402 . . . . . . . 13 ALA C . 51025 1 398 . 2 . 1 13 13 ALA CA C 13 55.40502431 0.02087974666 . . . . . . . 13 ALA CA . 51025 1 399 . 2 . 1 13 13 ALA N N 15 119.1074996 0.08646910544 . . . . . . . 13 ALA N . 51025 1 400 . 2 . 1 14 14 GLU H H 1 7.875826134 0.005551382081 . . . . . . . 14 GLU H . 51025 1 401 . 2 . 1 14 14 GLU C C 13 178.3420529 0 . . . . . . . 14 GLU C . 51025 1 402 . 2 . 1 14 14 GLU CA C 13 59.72402794 0.01106324003 . . . . . . . 14 GLU CA . 51025 1 403 . 2 . 1 14 14 GLU N N 15 119.5324405 0.0653557414 . . . . . . . 14 GLU N . 51025 1 404 . 2 . 1 15 15 VAL H H 1 8.581005011 0.00875236424 . . . . . . . 15 VAL H . 51025 1 405 . 2 . 1 15 15 VAL C C 13 179.4903917 0 . . . . . . . 15 VAL C . 51025 1 406 . 2 . 1 15 15 VAL CA C 13 66.3616493 0.07063419043 . . . . . . . 15 VAL CA . 51025 1 407 . 2 . 1 15 15 VAL N N 15 121.573616 0.07874324269 . . . . . . . 15 VAL N . 51025 1 408 . 2 . 1 16 16 ILE H H 1 8.633609146 0.008294920268 . . . . . . . 16 ILE H . 51025 1 409 . 2 . 1 16 16 ILE C C 13 177.9844555 0 . . . . . . . 16 ILE C . 51025 1 410 . 2 . 1 16 16 ILE CA C 13 65.15530718 0.01384270875 . . . . . . . 16 ILE CA . 51025 1 411 . 2 . 1 16 16 ILE N N 15 122.2650056 0.06197857297 . . . . . . . 16 ILE N . 51025 1 412 . 2 . 1 17 17 GLY H H 1 8.595001137 0.004505382128 . . . . . . . 17 GLY H . 51025 1 413 . 2 . 1 17 17 GLY C C 13 174.5833634 0 . . . . . . . 17 GLY C . 51025 1 414 . 2 . 1 17 17 GLY CA C 13 47.81830356 0 . . . . . . . 17 GLY CA . 51025 1 415 . 2 . 1 17 17 GLY N N 15 108.7224661 0.09676051651 . . . . . . . 17 GLY N . 51025 1 416 . 2 . 1 19 19 THR CA C 13 67.75877252 0 . . . . . . . 19 THR CA . 51025 1 417 . 2 . 1 20 20 LEU H H 1 8.389006864 0.005911830221 . . . . . . . 20 LEU H . 51025 1 418 . 2 . 1 20 20 LEU CA C 13 57.93502097 0.05661562158 . . . . . . . 20 LEU CA . 51025 1 419 . 2 . 1 20 20 LEU N N 15 121.0456989 0.08634219776 . . . . . . . 20 LEU N . 51025 1 420 . 2 . 1 21 21 MET H H 1 8.291995281 0.001266389987 . . . . . . . 21 MET H . 51025 1 421 . 2 . 1 21 21 MET C C 13 181.3490005 0 . . . . . . . 21 MET C . 51025 1 422 . 2 . 1 21 21 MET CA C 13 59.20785125 0.0006796242771 . . . . . . . 21 MET CA . 51025 1 423 . 2 . 1 21 21 MET N N 15 121.4405997 0.05321431954 . . . . . . . 21 MET N . 51025 1 424 . 2 . 1 22 22 LYS H H 1 7.751606785 0.005494992679 . . . . . . . 22 LYS H . 51025 1 425 . 2 . 1 22 22 LYS C C 13 178.2905383 0.05277684287 . . . . . . . 22 LYS C . 51025 1 426 . 2 . 1 22 22 LYS CA C 13 58.65054625 0.003795749037 . . . . . . . 22 LYS CA . 51025 1 427 . 2 . 1 22 22 LYS N N 15 122.9413382 0.08011640715 . . . . . . . 22 LYS N . 51025 1 428 . 2 . 1 23 23 PHE H H 1 7.613751486 0.003803678478 . . . . . . . 23 PHE H . 51025 1 429 . 2 . 1 23 23 PHE C C 13 175.6357919 0.02134080017 . . . . . . . 23 PHE C . 51025 1 430 . 2 . 1 23 23 PHE CA C 13 58.70237612 0.006245837351 . . . . . . . 23 PHE CA . 51025 1 431 . 2 . 1 23 23 PHE N N 15 117.9595134 0.0571016845 . . . . . . . 23 PHE N . 51025 1 432 . 2 . 1 24 24 SER H H 1 7.930102484 0.004043131098 . . . . . . . 24 SER H . 51025 1 433 . 2 . 1 24 24 SER C C 13 173.7090033 0 . . . . . . . 24 SER C . 51025 1 434 . 2 . 1 24 24 SER CA C 13 60.09464257 0.007316559771 . . . . . . . 24 SER CA . 51025 1 435 . 2 . 1 24 24 SER N N 15 115.2068975 0.06333152788 . . . . . . . 24 SER N . 51025 1 436 . 2 . 1 25 25 GLU H H 1 8.094354524 0.003097601051 . . . . . . . 25 GLU H . 51025 1 437 . 2 . 1 25 25 GLU C C 13 178.0272347 0.04853139341 . . . . . . . 25 GLU C . 51025 1 438 . 2 . 1 25 25 GLU CA C 13 55.86498077 0.008525877004 . . . . . . . 25 GLU CA . 51025 1 439 . 2 . 1 25 25 GLU N N 15 122.1857728 0.06310299895 . . . . . . . 25 GLU N . 51025 1 440 . 2 . 1 26 26 GLY H H 1 9.173947961 0.003452493272 . . . . . . . 26 GLY H . 51025 1 441 . 2 . 1 26 26 GLY C C 13 174.5918285 0.0007134401803 . . . . . . . 26 GLY C . 51025 1 442 . 2 . 1 26 26 GLY CA C 13 46.8459675 0.00950378129 . . . . . . . 26 GLY CA . 51025 1 443 . 2 . 1 26 26 GLY N N 15 113.1358407 0.05297376515 . . . . . . . 26 GLY N . 51025 1 444 . 2 . 1 27 27 PHE H H 1 7.91925662 0.002233374101 . . . . . . . 27 PHE H . 51025 1 445 . 2 . 1 27 27 PHE C C 13 173.784076 0 . . . . . . . 27 PHE C . 51025 1 446 . 2 . 1 27 27 PHE CA C 13 58.90895203 0.003639905456 . . . . . . . 27 PHE CA . 51025 1 447 . 2 . 1 27 27 PHE N N 15 113.6690966 0.06427735644 . . . . . . . 27 PHE N . 51025 1 448 . 2 . 1 28 28 THR H H 1 7.588193911 0.006880989196 . . . . . . . 28 THR H . 51025 1 449 . 2 . 1 28 28 THR C C 13 175.4015863 0 . . . . . . . 28 THR C . 51025 1 450 . 2 . 1 28 28 THR CA C 13 62.01542348 0.008665511232 . . . . . . . 28 THR CA . 51025 1 451 . 2 . 1 28 28 THR N N 15 102.6330509 0.03175348132 . . . . . . . 28 THR N . 51025 1 452 . 2 . 1 29 29 ARG H H 1 7.590280102 0.003856827933 . . . . . . . 29 ARG H . 51025 1 453 . 2 . 1 29 29 ARG C C 13 177.8309451 0.04877079616 . . . . . . . 29 ARG C . 51025 1 454 . 2 . 1 29 29 ARG CA C 13 54.11672948 0.06064775557 . . . . . . . 29 ARG CA . 51025 1 455 . 2 . 1 29 29 ARG N N 15 120.9404931 0.0695524812 . . . . . . . 29 ARG N . 51025 1 456 . 2 . 1 30 30 LEU H H 1 8.960029777 0.003225775454 . . . . . . . 30 LEU H . 51025 1 457 . 2 . 1 30 30 LEU C C 13 177.4853852 0 . . . . . . . 30 LEU C . 51025 1 458 . 2 . 1 30 30 LEU CA C 13 59.64767225 0.001865274942 . . . . . . . 30 LEU CA . 51025 1 459 . 2 . 1 30 30 LEU N N 15 131.0995678 0.06348238945 . . . . . . . 30 LEU N . 51025 1 460 . 2 . 1 31 31 TRP H H 1 9.188185235 0.003334361476 . . . . . . . 31 TRP H . 51025 1 461 . 2 . 1 31 31 TRP C C 13 177.0818224 0 . . . . . . . 31 TRP C . 51025 1 462 . 2 . 1 31 31 TRP CA C 13 61.66654849 0 . . . . . . . 31 TRP CA . 51025 1 463 . 2 . 1 31 31 TRP N N 15 118.7913758 0.06272901995 . . . . . . . 31 TRP N . 51025 1 464 . 2 . 1 32 32 PRO C C 13 179.1018479 0 . . . . . . . 32 PRO C . 51025 1 465 . 2 . 1 32 32 PRO CA C 13 65.36805804 0 . . . . . . . 32 PRO CA . 51025 1 466 . 2 . 1 33 33 SER H H 1 7.293183357 0.003351525641 . . . . . . . 33 SER H . 51025 1 467 . 2 . 1 33 33 SER C C 13 175.137106 0 . . . . . . . 33 SER C . 51025 1 468 . 2 . 1 33 33 SER CA C 13 63.54570092 0.007964475692 . . . . . . . 33 SER CA . 51025 1 469 . 2 . 1 33 33 SER N N 15 115.5688672 0.06889405112 . . . . . . . 33 SER N . 51025 1 470 . 2 . 1 34 34 VAL H H 1 8.397320411 0.004643774925 . . . . . . . 34 VAL H . 51025 1 471 . 2 . 1 34 34 VAL C C 13 178.4316968 0.09403112006 . . . . . . . 34 VAL C . 51025 1 472 . 2 . 1 34 34 VAL CA C 13 66.45167884 0.0127800284 . . . . . . . 34 VAL CA . 51025 1 473 . 2 . 1 34 34 VAL N N 15 121.9338605 0.04427454034 . . . . . . . 34 VAL N . 51025 1 474 . 2 . 1 35 35 GLY H H 1 8.784593866 0.004265677813 . . . . . . . 35 GLY H . 51025 1 475 . 2 . 1 35 35 GLY C C 13 174.6343351 0.01501021693 . . . . . . . 35 GLY C . 51025 1 476 . 2 . 1 35 35 GLY CA C 13 47.76602126 0.02451749938 . . . . . . . 35 GLY CA . 51025 1 477 . 2 . 1 35 35 GLY N N 15 105.4377395 0.1304757605 . . . . . . . 35 GLY N . 51025 1 478 . 2 . 1 36 36 THR H H 1 8.319103617 0.004659509382 . . . . . . . 36 THR H . 51025 1 479 . 2 . 1 36 36 THR C C 13 175.2527084 0 . . . . . . . 36 THR C . 51025 1 480 . 2 . 1 36 36 THR CA C 13 68.58627625 0.004006541757 . . . . . . . 36 THR CA . 51025 1 481 . 2 . 1 36 36 THR N N 15 121.2610395 0.06734195495 . . . . . . . 36 THR N . 51025 1 482 . 2 . 1 37 37 ILE H H 1 7.485453432 0.01269601121 . . . . . . . 37 ILE H . 51025 1 483 . 2 . 1 37 37 ILE C C 13 178.2987901 0.04333307433 . . . . . . . 37 ILE C . 51025 1 484 . 2 . 1 37 37 ILE CA C 13 65.01655453 0.01756874724 . . . . . . . 37 ILE CA . 51025 1 485 . 2 . 1 37 37 ILE N N 15 119.304524 0.05810590962 . . . . . . . 37 ILE N . 51025 1 486 . 2 . 1 38 38 ILE H H 1 8.365442521 0.005011208681 . . . . . . . 38 ILE H . 51025 1 487 . 2 . 1 38 38 ILE C C 13 177.710827 0.05382211927 . . . . . . . 38 ILE C . 51025 1 488 . 2 . 1 38 38 ILE CA C 13 65.58961652 0.005315858059 . . . . . . . 38 ILE CA . 51025 1 489 . 2 . 1 38 38 ILE N N 15 119.4647339 0.05364928305 . . . . . . . 38 ILE N . 51025 1 490 . 2 . 1 39 39 CYS H H 1 8.261771704 0.005625792019 . . . . . . . 39 CYS H . 51025 1 491 . 2 . 1 39 39 CYS C C 13 177.6134756 0.004809227059 . . . . . . . 39 CYS C . 51025 1 492 . 2 . 1 39 39 CYS CA C 13 65.20118011 0.01927178614 . . . . . . . 39 CYS CA . 51025 1 493 . 2 . 1 39 39 CYS N N 15 116.9379339 0.07121882584 . . . . . . . 39 CYS N . 51025 1 494 . 2 . 1 40 40 TYR H H 1 8.586713827 0.005178141618 . . . . . . . 40 TYR H . 51025 1 495 . 2 . 1 40 40 TYR C C 13 178.2936746 0 . . . . . . . 40 TYR C . 51025 1 496 . 2 . 1 40 40 TYR CA C 13 59.52092964 0.0823619719 . . . . . . . 40 TYR CA . 51025 1 497 . 2 . 1 40 40 TYR N N 15 119.1791332 0.05227088653 . . . . . . . 40 TYR N . 51025 1 498 . 2 . 1 41 41 CYS H H 1 8.548439722 0.006770926855 . . . . . . . 41 CYS H . 51025 1 499 . 2 . 1 41 41 CYS C C 13 176.4722256 0.04709167924 . . . . . . . 41 CYS C . 51025 1 500 . 2 . 1 41 41 CYS CA C 13 64.80302021 0.001100107038 . . . . . . . 41 CYS CA . 51025 1 501 . 2 . 1 41 41 CYS N N 15 118.0374332 0.1118036841 . . . . . . . 41 CYS N . 51025 1 502 . 2 . 1 42 42 ALA H H 1 8.334173239 0.004306410016 . . . . . . . 42 ALA H . 51025 1 503 . 2 . 1 42 42 ALA C C 13 178.4492845 0.08479033888 . . . . . . . 42 ALA C . 51025 1 504 . 2 . 1 42 42 ALA CA C 13 54.93572036 0.01750504476 . . . . . . . 42 ALA CA . 51025 1 505 . 2 . 1 42 42 ALA N N 15 120.0994243 0.05909292629 . . . . . . . 42 ALA N . 51025 1 506 . 2 . 1 43 43 SER H H 1 8.483538604 0.003473411345 . . . . . . . 43 SER H . 51025 1 507 . 2 . 1 43 43 SER C C 13 176.6392447 0 . . . . . . . 43 SER C . 51025 1 508 . 2 . 1 43 43 SER CA C 13 62.75313168 0.05806298632 . . . . . . . 43 SER CA . 51025 1 509 . 2 . 1 43 43 SER N N 15 112.520886 0.08698405639 . . . . . . . 43 SER N . 51025 1 510 . 2 . 1 44 44 PHE H H 1 8.148633244 0.004493488506 . . . . . . . 44 PHE H . 51025 1 511 . 2 . 1 44 44 PHE C C 13 177.9225105 0 . . . . . . . 44 PHE C . 51025 1 512 . 2 . 1 44 44 PHE CA C 13 60.73624431 0.0001346775885 . . . . . . . 44 PHE CA . 51025 1 513 . 2 . 1 44 44 PHE N N 15 116.3276039 0.082027546 . . . . . . . 44 PHE N . 51025 1 514 . 2 . 1 45 45 TRP H H 1 8.43250205 0.003134349076 . . . . . . . 45 TRP H . 51025 1 515 . 2 . 1 45 45 TRP C C 13 178.7870113 0.02178884344 . . . . . . . 45 TRP C . 51025 1 516 . 2 . 1 45 45 TRP CA C 13 63.12245872 0.03364963033 . . . . . . . 45 TRP CA . 51025 1 517 . 2 . 1 45 45 TRP N N 15 120.8818866 0.1038923342 . . . . . . . 45 TRP N . 51025 1 518 . 2 . 1 46 46 LEU H H 1 8.683794442 0.003258290305 . . . . . . . 46 LEU H . 51025 1 519 . 2 . 1 46 46 LEU C C 13 179.3672633 0 . . . . . . . 46 LEU C . 51025 1 520 . 2 . 1 46 46 LEU CA C 13 58.09474379 0.03861548683 . . . . . . . 46 LEU CA . 51025 1 521 . 2 . 1 46 46 LEU N N 15 119.1046446 0.05196768494 . . . . . . . 46 LEU N . 51025 1 522 . 2 . 1 47 47 LEU H H 1 8.647366137 0.001986201023 . . . . . . . 47 LEU H . 51025 1 523 . 2 . 1 47 47 LEU C C 13 180.2404388 0 . . . . . . . 47 LEU C . 51025 1 524 . 2 . 1 47 47 LEU CA C 13 57.06707105 0.02106335129 . . . . . . . 47 LEU CA . 51025 1 525 . 2 . 1 47 47 LEU N N 15 121.7837538 0.01974161078 . . . . . . . 47 LEU N . 51025 1 526 . 2 . 1 48 48 ALA H H 1 8.725966265 0.009660661754 . . . . . . . 48 ALA H . 51025 1 527 . 2 . 1 48 48 ALA C C 13 180.7070115 0.01528796078 . . . . . . . 48 ALA C . 51025 1 528 . 2 . 1 48 48 ALA CA C 13 54.7820863 0.007946699585 . . . . . . . 48 ALA CA . 51025 1 529 . 2 . 1 48 48 ALA N N 15 121.2106255 0.1021354654 . . . . . . . 48 ALA N . 51025 1 530 . 2 . 1 49 49 GLN H H 1 7.315991188 0.005283348312 . . . . . . . 49 GLN H . 51025 1 531 . 2 . 1 49 49 GLN C C 13 177.6461745 0 . . . . . . . 49 GLN C . 51025 1 532 . 2 . 1 49 49 GLN CA C 13 55.87358685 0 . . . . . . . 49 GLN CA . 51025 1 533 . 2 . 1 49 49 GLN N N 15 114.9413566 0.09417764788 . . . . . . . 49 GLN N . 51025 1 534 . 2 . 1 50 50 THR C C 13 177.1729701 0 . . . . . . . 50 THR C . 51025 1 535 . 2 . 1 51 51 LEU H H 1 6.872594349 0.004746717663 . . . . . . . 51 LEU H . 51025 1 536 . 2 . 1 51 51 LEU C C 13 176.7785325 0.04988297 . . . . . . . 51 LEU C . 51025 1 537 . 2 . 1 51 51 LEU CA C 13 55.51380873 0.001542684574 . . . . . . . 51 LEU CA . 51025 1 538 . 2 . 1 51 51 LEU N N 15 118.0321415 0.04736426963 . . . . . . . 51 LEU N . 51025 1 539 . 2 . 1 52 52 ALA H H 1 7.047336152 0.005561959758 . . . . . . . 52 ALA H . 51025 1 540 . 2 . 1 52 52 ALA C C 13 177.2185741 0.03766269683 . . . . . . . 52 ALA C . 51025 1 541 . 2 . 1 52 52 ALA CA C 13 52.77648411 0.01757304783 . . . . . . . 52 ALA CA . 51025 1 542 . 2 . 1 52 52 ALA N N 15 120.2563715 0.08654930198 . . . . . . . 52 ALA N . 51025 1 543 . 2 . 1 53 53 TYR H H 1 7.544409963 0.005745188335 . . . . . . . 53 TYR H . 51025 1 544 . 2 . 1 53 53 TYR C C 13 174.4989483 0.001343886499 . . . . . . . 53 TYR C . 51025 1 545 . 2 . 1 53 53 TYR CA C 13 57.89672009 0.01938571627 . . . . . . . 53 TYR CA . 51025 1 546 . 2 . 1 53 53 TYR N N 15 113.2702438 0.09358110204 . . . . . . . 53 TYR N . 51025 1 547 . 2 . 1 54 54 ILE H H 1 7.809619101 0.003051885984 . . . . . . . 54 ILE H . 51025 1 548 . 2 . 1 54 54 ILE C C 13 173.341532 0 . . . . . . . 54 ILE C . 51025 1 549 . 2 . 1 54 54 ILE CA C 13 57.37109584 0 . . . . . . . 54 ILE CA . 51025 1 550 . 2 . 1 54 54 ILE N N 15 119.4328464 0.04396230283 . . . . . . . 54 ILE N . 51025 1 551 . 2 . 1 55 55 PRO C C 13 176.9649444 0 . . . . . . . 55 PRO C . 51025 1 552 . 2 . 1 55 55 PRO CA C 13 63.06913902 0 . . . . . . . 55 PRO CA . 51025 1 553 . 2 . 1 56 56 THR H H 1 9.088330426 0.00827640042 . . . . . . . 56 THR H . 51025 1 554 . 2 . 1 56 56 THR C C 13 176.1070474 0 . . . . . . . 56 THR C . 51025 1 555 . 2 . 1 56 56 THR CA C 13 66.7809921 0.007797810409 . . . . . . . 56 THR CA . 51025 1 556 . 2 . 1 56 56 THR N N 15 123.9894023 0.04635139443 . . . . . . . 56 THR N . 51025 1 557 . 2 . 1 57 57 GLY H H 1 9.996684816 0.004510585285 . . . . . . . 57 GLY H . 51025 1 558 . 2 . 1 57 57 GLY C C 13 175.2387401 0.05299841634 . . . . . . . 57 GLY C . 51025 1 559 . 2 . 1 57 57 GLY CA C 13 46.82068445 0.004179755108 . . . . . . . 57 GLY CA . 51025 1 560 . 2 . 1 57 57 GLY N N 15 106.945556 0.09870504728 . . . . . . . 57 GLY N . 51025 1 561 . 2 . 1 58 58 ILE H H 1 6.49576776 0.003049866511 . . . . . . . 58 ILE H . 51025 1 562 . 2 . 1 58 58 ILE C C 13 176.7610999 0.02375379067 . . . . . . . 58 ILE C . 51025 1 563 . 2 . 1 58 58 ILE CA C 13 63.85653714 0.01201472819 . . . . . . . 58 ILE CA . 51025 1 564 . 2 . 1 58 58 ILE N N 15 118.1682352 0.05076668122 . . . . . . . 58 ILE N . 51025 1 565 . 2 . 1 59 59 ALA H H 1 8.293429808 0.002230359678 . . . . . . . 59 ALA H . 51025 1 566 . 2 . 1 59 59 ALA C C 13 178.5688774 0.08105055165 . . . . . . . 59 ALA C . 51025 1 567 . 2 . 1 59 59 ALA CA C 13 55.41325859 0.006828495874 . . . . . . . 59 ALA CA . 51025 1 568 . 2 . 1 59 59 ALA N N 15 122.0095822 0.07626540929 . . . . . . . 59 ALA N . 51025 1 569 . 2 . 1 60 60 TYR H H 1 8.419090517 0.006004861875 . . . . . . . 60 TYR H . 51025 1 570 . 2 . 1 60 60 TYR C C 13 176.6574119 0.005172562104 . . . . . . . 60 TYR C . 51025 1 571 . 2 . 1 60 60 TYR CA C 13 62.26638181 0.001946037932 . . . . . . . 60 TYR CA . 51025 1 572 . 2 . 1 60 60 TYR N N 15 116.0160081 0.09468610323 . . . . . . . 60 TYR N . 51025 1 573 . 2 . 1 61 61 ALA H H 1 8.117394927 0.003146254415 . . . . . . . 61 ALA H . 51025 1 574 . 2 . 1 61 61 ALA C C 13 179.7513226 0.06032934931 . . . . . . . 61 ALA C . 51025 1 575 . 2 . 1 61 61 ALA CA C 13 55.17327314 0.03340317211 . . . . . . . 61 ALA CA . 51025 1 576 . 2 . 1 61 61 ALA N N 15 118.6765284 0.06028994435 . . . . . . . 61 ALA N . 51025 1 577 . 2 . 1 62 62 ILE H H 1 8.541723204 0.003412202523 . . . . . . . 62 ILE H . 51025 1 578 . 2 . 1 62 62 ILE C C 13 176.7667575 0.02612464042 . . . . . . . 62 ILE C . 51025 1 579 . 2 . 1 62 62 ILE CA C 13 65.92203811 0.00186401421 . . . . . . . 62 ILE CA . 51025 1 580 . 2 . 1 62 62 ILE N N 15 117.067119 0.04350756918 . . . . . . . 62 ILE N . 51025 1 581 . 2 . 1 63 63 TRP H H 1 8.425923954 0.003586433996 . . . . . . . 63 TRP H . 51025 1 582 . 2 . 1 63 63 TRP C C 13 178.3278458 0 . . . . . . . 63 TRP C . 51025 1 583 . 2 . 1 63 63 TRP CA C 13 60.1462311 0 . . . . . . . 63 TRP CA . 51025 1 584 . 2 . 1 63 63 TRP N N 15 122.2022767 0.08286867471 . . . . . . . 63 TRP N . 51025 1 585 . 2 . 1 65 65 GLY C C 13 175.0714375 0 . . . . . . . 65 GLY C . 51025 1 586 . 2 . 1 65 65 GLY CA C 13 47.13417925 0 . . . . . . . 65 GLY CA . 51025 1 587 . 2 . 1 66 66 VAL H H 1 9.10021301 0.00478556872 . . . . . . . 66 VAL H . 51025 1 588 . 2 . 1 66 66 VAL C C 13 177.979673 0 . . . . . . . 66 VAL C . 51025 1 589 . 2 . 1 66 66 VAL CA C 13 66.20419791 0 . . . . . . . 66 VAL CA . 51025 1 590 . 2 . 1 66 66 VAL N N 15 120.4432513 0.1464563163 . . . . . . . 66 VAL N . 51025 1 591 . 2 . 1 67 67 GLY H H 1 7.267157339 0.01066664698 . . . . . . . 67 GLY H . 51025 1 592 . 2 . 1 67 67 GLY CA C 13 47.654013 0 . . . . . . . 67 GLY CA . 51025 1 593 . 2 . 1 67 67 GLY N N 15 107.2124965 0.03421705959 . . . . . . . 67 GLY N . 51025 1 594 . 2 . 1 68 68 ILE C C 13 178.8958206 0 . . . . . . . 68 ILE C . 51025 1 595 . 2 . 1 68 68 ILE CA C 13 64.32507454 0 . . . . . . . 68 ILE CA . 51025 1 596 . 2 . 1 69 69 VAL H H 1 7.710445727 0.007472402073 . . . . . . . 69 VAL H . 51025 1 597 . 2 . 1 69 69 VAL CA C 13 66.91570856 0 . . . . . . . 69 VAL CA . 51025 1 598 . 2 . 1 69 69 VAL N N 15 122.8542328 0.07830286142 . . . . . . . 69 VAL N . 51025 1 599 . 2 . 1 70 70 LEU C C 13 179.1115654 0 . . . . . . . 70 LEU C . 51025 1 600 . 2 . 1 71 71 ILE H H 1 8.637890482 0.004111904673 . . . . . . . 71 ILE H . 51025 1 601 . 2 . 1 71 71 ILE C C 13 178.7516274 0.05364096185 . . . . . . . 71 ILE C . 51025 1 602 . 2 . 1 71 71 ILE CA C 13 64.23845373 0.004817836923 . . . . . . . 71 ILE CA . 51025 1 603 . 2 . 1 71 71 ILE N N 15 119.3052419 0.05932701032 . . . . . . . 71 ILE N . 51025 1 604 . 2 . 1 72 72 SER H H 1 8.042123348 0.008462186793 . . . . . . . 72 SER H . 51025 1 605 . 2 . 1 72 72 SER C C 13 176.5092534 0 . . . . . . . 72 SER C . 51025 1 606 . 2 . 1 72 72 SER CA C 13 62.87827203 0.001845553854 . . . . . . . 72 SER CA . 51025 1 607 . 2 . 1 72 72 SER N N 15 119.8041754 0.08139353732 . . . . . . . 72 SER N . 51025 1 608 . 2 . 1 73 73 LEU H H 1 8.216397921 0.01249082907 . . . . . . . 73 LEU H . 51025 1 609 . 2 . 1 73 73 LEU C C 13 179.3927544 0.1314349079 . . . . . . . 73 LEU C . 51025 1 610 . 2 . 1 73 73 LEU CA C 13 57.86880811 0.02884281062 . . . . . . . 73 LEU CA . 51025 1 611 . 2 . 1 73 73 LEU N N 15 121.3326597 0.09340196493 . . . . . . . 73 LEU N . 51025 1 612 . 2 . 1 74 74 LEU H H 1 8.739410302 0.004389664599 . . . . . . . 74 LEU H . 51025 1 613 . 2 . 1 74 74 LEU C C 13 179.3776585 0.06020045605 . . . . . . . 74 LEU C . 51025 1 614 . 2 . 1 74 74 LEU CA C 13 57.99989516 0.004268212047 . . . . . . . 74 LEU CA . 51025 1 615 . 2 . 1 74 74 LEU N N 15 120.2579565 0.0807780208 . . . . . . . 74 LEU N . 51025 1 616 . 2 . 1 75 75 SER H H 1 8.550234943 0.0080065202 . . . . . . . 75 SER H . 51025 1 617 . 2 . 1 75 75 SER C C 13 176.6978712 0.01002471849 . . . . . . . 75 SER C . 51025 1 618 . 2 . 1 75 75 SER CA C 13 62.10957557 0.03363711872 . . . . . . . 75 SER CA . 51025 1 619 . 2 . 1 75 75 SER N N 15 117.1653584 0.1593624157 . . . . . . . 75 SER N . 51025 1 620 . 2 . 1 76 76 TRP H H 1 7.892188218 0.003157864244 . . . . . . . 76 TRP H . 51025 1 621 . 2 . 1 76 76 TRP C C 13 177.9267849 0.07177546859 . . . . . . . 76 TRP C . 51025 1 622 . 2 . 1 76 76 TRP CA C 13 58.97900379 0.00523671581 . . . . . . . 76 TRP CA . 51025 1 623 . 2 . 1 76 76 TRP N N 15 124.5269648 0.07699903273 . . . . . . . 76 TRP N . 51025 1 624 . 2 . 1 77 77 GLY H H 1 8.759725928 0.004507470115 . . . . . . . 77 GLY H . 51025 1 625 . 2 . 1 77 77 GLY C C 13 173.5856198 0.01763638203 . . . . . . . 77 GLY C . 51025 1 626 . 2 . 1 77 77 GLY CA C 13 46.72610712 0.02394132318 . . . . . . . 77 GLY CA . 51025 1 627 . 2 . 1 77 77 GLY N N 15 105.5270624 0.05353241186 . . . . . . . 77 GLY N . 51025 1 628 . 2 . 1 78 78 PHE H H 1 8.225860958 0.00373616154 . . . . . . . 78 PHE H . 51025 1 629 . 2 . 1 78 78 PHE C C 13 176.0922968 0.02613626998 . . . . . . . 78 PHE C . 51025 1 630 . 2 . 1 78 78 PHE CA C 13 58.20956703 0.002931515271 . . . . . . . 78 PHE CA . 51025 1 631 . 2 . 1 78 78 PHE N N 15 113.4969457 0.07731956357 . . . . . . . 78 PHE N . 51025 1 632 . 2 . 1 79 79 PHE H H 1 7.21323459 0.002956748427 . . . . . . . 79 PHE H . 51025 1 633 . 2 . 1 79 79 PHE C C 13 176.9184784 0.04351216159 . . . . . . . 79 PHE C . 51025 1 634 . 2 . 1 79 79 PHE CA C 13 56.61107474 0.005764760526 . . . . . . . 79 PHE CA . 51025 1 635 . 2 . 1 79 79 PHE N N 15 114.2871299 0.05752975913 . . . . . . . 79 PHE N . 51025 1 636 . 2 . 1 80 80 GLY H H 1 7.957099302 0.009788987256 . . . . . . . 80 GLY H . 51025 1 637 . 2 . 1 80 80 GLY C C 13 174.638329 0.002368980751 . . . . . . . 80 GLY C . 51025 1 638 . 2 . 1 80 80 GLY CA C 13 46.37819455 0.01246020807 . . . . . . . 80 GLY CA . 51025 1 639 . 2 . 1 80 80 GLY N N 15 109.1175375 0.07699004839 . . . . . . . 80 GLY N . 51025 1 640 . 2 . 1 81 81 GLN H H 1 7.786829327 0.003609331901 . . . . . . . 81 GLN H . 51025 1 641 . 2 . 1 81 81 GLN C C 13 174.9882809 0.01108268021 . . . . . . . 81 GLN C . 51025 1 642 . 2 . 1 81 81 GLN CA C 13 54.98096706 0.004892410311 . . . . . . . 81 GLN CA . 51025 1 643 . 2 . 1 81 81 GLN N N 15 120.7091544 0.06230927495 . . . . . . . 81 GLN N . 51025 1 644 . 2 . 1 82 82 ARG H H 1 8.282530833 0.003413112384 . . . . . . . 82 ARG H . 51025 1 645 . 2 . 1 82 82 ARG C C 13 176.5896838 0.02929957596 . . . . . . . 82 ARG C . 51025 1 646 . 2 . 1 82 82 ARG CA C 13 55.75908167 0.002740944351 . . . . . . . 82 ARG CA . 51025 1 647 . 2 . 1 82 82 ARG N N 15 124.1884535 0.06492232241 . . . . . . . 82 ARG N . 51025 1 648 . 2 . 1 83 83 LEU H H 1 8.106564425 0.003415945695 . . . . . . . 83 LEU H . 51025 1 649 . 2 . 1 83 83 LEU C C 13 174.6178625 0.0001813586678 . . . . . . . 83 LEU C . 51025 1 650 . 2 . 1 83 83 LEU CA C 13 53.7466026 0.01011087889 . . . . . . . 83 LEU CA . 51025 1 651 . 2 . 1 83 83 LEU N N 15 124.4157341 0.0620995013 . . . . . . . 83 LEU N . 51025 1 652 . 2 . 1 84 84 ASP H H 1 7.456716468 0.003190668799 . . . . . . . 84 ASP H . 51025 1 653 . 2 . 1 84 84 ASP C C 13 175.2941375 0.04579804039 . . . . . . . 84 ASP C . 51025 1 654 . 2 . 1 84 84 ASP CA C 13 50.96001883 0.004616097024 . . . . . . . 84 ASP CA . 51025 1 655 . 2 . 1 84 84 ASP N N 15 120.4736443 0.05123587549 . . . . . . . 84 ASP N . 51025 1 656 . 2 . 1 85 85 LEU H H 1 8.757885192 0.004251909896 . . . . . . . 85 LEU H . 51025 1 657 . 2 . 1 85 85 LEU C C 13 175.9444282 0 . . . . . . . 85 LEU C . 51025 1 658 . 2 . 1 85 85 LEU CA C 13 59.27318858 0 . . . . . . . 85 LEU CA . 51025 1 659 . 2 . 1 85 85 LEU N N 15 118.8671336 0.0482357743 . . . . . . . 85 LEU N . 51025 1 660 . 2 . 1 86 86 PRO C C 13 177.6489439 0 . . . . . . . 86 PRO C . 51025 1 661 . 2 . 1 86 86 PRO CA C 13 66.2107157 0 . . . . . . . 86 PRO CA . 51025 1 662 . 2 . 1 87 87 ALA H H 1 7.52889688 0.004015143391 . . . . . . . 87 ALA H . 51025 1 663 . 2 . 1 87 87 ALA C C 13 179.307132 0.07272522154 . . . . . . . 87 ALA C . 51025 1 664 . 2 . 1 87 87 ALA CA C 13 55.36993145 0.0179460198 . . . . . . . 87 ALA CA . 51025 1 665 . 2 . 1 87 87 ALA N N 15 117.8214801 0.05326378441 . . . . . . . 87 ALA N . 51025 1 666 . 2 . 1 88 88 ILE H H 1 7.964370332 0.00375874436 . . . . . . . 88 ILE H . 51025 1 667 . 2 . 1 88 88 ILE C C 13 178.260333 0.06531403576 . . . . . . . 88 ILE C . 51025 1 668 . 2 . 1 88 88 ILE CA C 13 64.59053972 0.002075718759 . . . . . . . 88 ILE CA . 51025 1 669 . 2 . 1 88 88 ILE N N 15 118.1025543 0.06917640558 . . . . . . . 88 ILE N . 51025 1 670 . 2 . 1 89 89 ILE H H 1 8.682858487 0.003342878378 . . . . . . . 89 ILE H . 51025 1 671 . 2 . 1 89 89 ILE C C 13 178.3984835 0.04357971209 . . . . . . . 89 ILE C . 51025 1 672 . 2 . 1 89 89 ILE CA C 13 64.34828403 0.01026283468 . . . . . . . 89 ILE CA . 51025 1 673 . 2 . 1 89 89 ILE N N 15 119.6227942 0.03294237627 . . . . . . . 89 ILE N . 51025 1 674 . 2 . 1 90 90 GLY H H 1 8.843269754 0.00442745926 . . . . . . . 90 GLY H . 51025 1 675 . 2 . 1 90 90 GLY C C 13 175.524141 0.01301055547 . . . . . . . 90 GLY C . 51025 1 676 . 2 . 1 90 90 GLY CA C 13 47.58893297 0.01031180904 . . . . . . . 90 GLY CA . 51025 1 677 . 2 . 1 90 90 GLY N N 15 107.5817826 0.04150483285 . . . . . . . 90 GLY N . 51025 1 678 . 2 . 1 91 91 MET H H 1 8.558968297 0.003589012262 . . . . . . . 91 MET H . 51025 1 679 . 2 . 1 91 91 MET C C 13 178.4198817 0.0673600935 . . . . . . . 91 MET C . 51025 1 680 . 2 . 1 91 91 MET CA C 13 59.78790759 0.007039465426 . . . . . . . 91 MET CA . 51025 1 681 . 2 . 1 91 91 MET N N 15 119.856082 0.0588812782 . . . . . . . 91 MET N . 51025 1 682 . 2 . 1 92 92 MET H H 1 8.437034905 0.003942788014 . . . . . . . 92 MET H . 51025 1 683 . 2 . 1 92 92 MET C C 13 177.9662823 0 . . . . . . . 92 MET C . 51025 1 684 . 2 . 1 92 92 MET CA C 13 59.55315405 0.06301197293 . . . . . . . 92 MET CA . 51025 1 685 . 2 . 1 92 92 MET N N 15 119.6292891 0.09803261532 . . . . . . . 92 MET N . 51025 1 686 . 2 . 1 93 93 LEU H H 1 8.285154901 0.003324822066 . . . . . . . 93 LEU H . 51025 1 687 . 2 . 1 93 93 LEU C C 13 178.2821046 0 . . . . . . . 93 LEU C . 51025 1 688 . 2 . 1 93 93 LEU CA C 13 58.03862425 0 . . . . . . . 93 LEU CA . 51025 1 689 . 2 . 1 93 93 LEU N N 15 119.5608958 0.05723265848 . . . . . . . 93 LEU N . 51025 1 690 . 2 . 1 94 94 ILE C C 13 177.7831232 0 . . . . . . . 94 ILE C . 51025 1 691 . 2 . 1 94 94 ILE CA C 13 65.39191564 0 . . . . . . . 94 ILE CA . 51025 1 692 . 2 . 1 95 95 CYS H H 1 8.160182879 0.004446527493 . . . . . . . 95 CYS H . 51025 1 693 . 2 . 1 95 95 CYS C C 13 176.2329731 0 . . . . . . . 95 CYS C . 51025 1 694 . 2 . 1 95 95 CYS CA C 13 64.32380285 0.005954377461 . . . . . . . 95 CYS CA . 51025 1 695 . 2 . 1 95 95 CYS N N 15 116.3524887 0.03245274599 . . . . . . . 95 CYS N . 51025 1 696 . 2 . 1 96 96 ALA H H 1 8.634679063 0.006359576198 . . . . . . . 96 ALA H . 51025 1 697 . 2 . 1 96 96 ALA C C 13 178.7229461 0.08470052775 . . . . . . . 96 ALA C . 51025 1 698 . 2 . 1 96 96 ALA CA C 13 54.85393594 0.004306805725 . . . . . . . 96 ALA CA . 51025 1 699 . 2 . 1 96 96 ALA N N 15 120.3197819 0.03465541928 . . . . . . . 96 ALA N . 51025 1 700 . 2 . 1 97 97 GLY H H 1 8.470535019 0.005489609978 . . . . . . . 97 GLY H . 51025 1 701 . 2 . 1 97 97 GLY C C 13 174.9756778 0 . . . . . . . 97 GLY C . 51025 1 702 . 2 . 1 97 97 GLY CA C 13 48.59169082 0.01071618844 . . . . . . . 97 GLY CA . 51025 1 703 . 2 . 1 97 97 GLY N N 15 105.8373708 0.04738868059 . . . . . . . 97 GLY N . 51025 1 704 . 2 . 1 98 98 VAL H H 1 8.247993296 0.004198582955 . . . . . . . 98 VAL H . 51025 1 705 . 2 . 1 98 98 VAL C C 13 177.7388587 0 . . . . . . . 98 VAL C . 51025 1 706 . 2 . 1 98 98 VAL CA C 13 66.84967289 0.09858665766 . . . . . . . 98 VAL CA . 51025 1 707 . 2 . 1 98 98 VAL N N 15 120.3608212 0.09009711762 . . . . . . . 98 VAL N . 51025 1 708 . 2 . 1 99 99 LEU H H 1 8.072471799 0.008751805231 . . . . . . . 99 LEU H . 51025 1 709 . 2 . 1 99 99 LEU C C 13 178.3463733 0 . . . . . . . 99 LEU C . 51025 1 710 . 2 . 1 99 99 LEU CA C 13 58.18754885 0.01430474756 . . . . . . . 99 LEU CA . 51025 1 711 . 2 . 1 99 99 LEU N N 15 119.8039212 0.05994733341 . . . . . . . 99 LEU N . 51025 1 712 . 2 . 1 100 100 ILE H H 1 8.42412521 0.006864248271 . . . . . . . 100 ILE H . 51025 1 713 . 2 . 1 100 100 ILE C C 13 177.7493405 0.03404065208 . . . . . . . 100 ILE C . 51025 1 714 . 2 . 1 100 100 ILE CA C 13 65.70019953 0.06088682448 . . . . . . . 100 ILE CA . 51025 1 715 . 2 . 1 100 100 ILE N N 15 119.271943 0.1381763611 . . . . . . . 100 ILE N . 51025 1 716 . 2 . 1 101 101 ILE H H 1 7.820649316 0.00230077271 . . . . . . . 101 ILE H . 51025 1 717 . 2 . 1 101 101 ILE C C 13 177.5874657 0 . . . . . . . 101 ILE C . 51025 1 718 . 2 . 1 101 101 ILE CA C 13 65.70239352 0.004900262709 . . . . . . . 101 ILE CA . 51025 1 719 . 2 . 1 101 101 ILE N N 15 118.5970627 0.05737161876 . . . . . . . 101 ILE N . 51025 1 720 . 2 . 1 102 102 ASN H H 1 8.129547722 0.005650749822 . . . . . . . 102 ASN H . 51025 1 721 . 2 . 1 102 102 ASN C C 13 176.4965819 0.03304993968 . . . . . . . 102 ASN C . 51025 1 722 . 2 . 1 102 102 ASN CA C 13 56.58173399 0.01039510898 . . . . . . . 102 ASN CA . 51025 1 723 . 2 . 1 102 102 ASN N N 15 115.2818327 0.05063280065 . . . . . . . 102 ASN N . 51025 1 724 . 2 . 1 103 103 LEU H H 1 8.485723168 0.004206131294 . . . . . . . 103 LEU H . 51025 1 725 . 2 . 1 103 103 LEU C C 13 178.3015276 0.04119253536 . . . . . . . 103 LEU C . 51025 1 726 . 2 . 1 103 103 LEU CA C 13 56.19983326 0.007668651938 . . . . . . . 103 LEU CA . 51025 1 727 . 2 . 1 103 103 LEU N N 15 114.6945631 0.06317112518 . . . . . . . 103 LEU N . 51025 1 728 . 2 . 1 104 104 LEU H H 1 7.801811619 0.003895423864 . . . . . . . 104 LEU H . 51025 1 729 . 2 . 1 104 104 LEU C C 13 177.128305 0 . . . . . . . 104 LEU C . 51025 1 730 . 2 . 1 104 104 LEU CA C 13 54.62980628 0.01181097548 . . . . . . . 104 LEU CA . 51025 1 731 . 2 . 1 104 104 LEU N N 15 114.2845487 0.07577623212 . . . . . . . 104 LEU N . 51025 1 732 . 2 . 1 105 105 SER H H 1 7.546364854 0.00364322296 . . . . . . . 105 SER H . 51025 1 733 . 2 . 1 105 105 SER C C 13 176.3252446 0 . . . . . . . 105 SER C . 51025 1 734 . 2 . 1 105 105 SER CA C 13 58.04275204 0.00977674111 . . . . . . . 105 SER CA . 51025 1 735 . 2 . 1 105 105 SER N N 15 112.0406916 0.05776278354 . . . . . . . 105 SER N . 51025 1 736 . 2 . 1 106 106 ARG H H 1 10.07502306 0.004657643331 . . . . . . . 106 ARG H . 51025 1 737 . 2 . 1 106 106 ARG C C 13 177.0710145 0.03886345764 . . . . . . . 106 ARG C . 51025 1 738 . 2 . 1 106 106 ARG CA C 13 54.77463811 0.007138158801 . . . . . . . 106 ARG CA . 51025 1 739 . 2 . 1 106 106 ARG N N 15 129.3031844 0.07978333232 . . . . . . . 106 ARG N . 51025 1 740 . 2 . 1 107 107 SER H H 1 8.487230054 0.004398733517 . . . . . . . 107 SER H . 51025 1 741 . 2 . 1 107 107 SER C C 13 173.4262455 0 . . . . . . . 107 SER C . 51025 1 742 . 2 . 1 107 107 SER CA C 13 59.8372463 0.01255718244 . . . . . . . 107 SER CA . 51025 1 743 . 2 . 1 107 107 SER N N 15 117.8223601 0.07161782613 . . . . . . . 107 SER N . 51025 1 744 . 2 . 1 108 108 THR H H 1 7.679500327 0.006128637884 . . . . . . . 108 THR H . 51025 1 745 . 2 . 1 108 108 THR C C 13 172.5819781 0 . . . . . . . 108 THR C . 51025 1 746 . 2 . 1 108 108 THR CA C 13 58.18415569 0 . . . . . . . 108 THR CA . 51025 1 747 . 2 . 1 108 108 THR N N 15 114.3595048 0.05594028674 . . . . . . . 108 THR N . 51025 1 748 . 2 . 1 109 109 PRO C C 13 175.7002919 0 . . . . . . . 109 PRO C . 51025 1 749 . 2 . 1 109 109 PRO CA C 13 63.08621148 0 . . . . . . . 109 PRO CA . 51025 1 750 . 2 . 1 110 110 HIS H H 1 7.770797599 0.00550536732 . . . . . . . 110 HIS H . 51025 1 751 . 2 . 1 110 110 HIS C C 13 178.7135522 0 . . . . . . . 110 HIS C . 51025 1 752 . 2 . 1 110 110 HIS N N 15 123.9068174 0.05834879274 . . . . . . . 110 HIS N . 51025 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 51025 _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 12.75518772 circular true true 2 ppm 13C 226.2550049 28.69994351 70.90597151 circular true false 3 ppm 15N 91.18099976 33.23393017 133.2719651 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_3 153 169 11446935.09 . 526724.8125 . 8.12560042 . 54.6517211 . 120.6209449 . A 1 MET H% A 1 MET CA A 1 MET N 180 196 113638043.2 . 5579453.5 . 8.236896849 . 51.7824999 . 122.3042712 . A 2 ASN H . . . A 2 ASN N 179 195 56684037.25 . 2869452.25 . 8.236823533 . 54.68654394 . 122.3039517 . A 2 ASN H . . . A 2 ASN N 322 359 25536962.94 . 1018210.5 . 8.135574187 . 60.95050718 . 116.3552755 . A 4 TYR H A 4 TYR CA A 4 TYR N 253 278 27789142.38 . 1418673.125 . 7.791584471 . 64.2653186 . 120.4152298 . A 5 ILE H A 5 ILE CA A 5 ILE N 145 161 22377880.69 . 1177166.375 . 6.953433823 . 60.78120326 . 119.0034279 . A 6 TYR H A 6 TYR CA A 6 TYR N 247 269 24736367.5 . 1244264.125 . 7.675656541 . 57.2537734 . 119.7011757 . A 7 LEU H A 7 LEU CA A 7 LEU N 286 315 36121306.44 . 1875197.25 . 8.572215794 . 47.13330379 . 105.8099732 . A 8 GLY H A 8 GLY CA A 8 GLY N 285 314 12143398.95 . 638237.8125 . 8.565107832 . 57.04395427 . 105.8147051 . A 8 GLY H . . . A 8 GLY N 256 281 39418484.25 . 1766283.5 . 8.60494582 . 47.48358949 . 108.9556297 . A 9 GLY H A 9 GLY CA A 9 GLY N 29 30 17517452.5 . 859494.6875 . 8.699898445 . 55.42619875 . 125.8888911 . A 10 ALA H A 10 ALA CA A 10 ALA N 71 76 42532915.88 . 2034764.75 . 8.900429559 . 64.54470141 . 122.8551017 . A 16 ILE H A 16 ILE CA A 16 ILE N 72 77 12817316.22 . 589002 . 8.904286348 . 65.41880512 . 122.8222526 . A 16 ILE H . . . A 16 ILE N 107 116 26865365.38 . 1352905.5 . 8.846942207 . 47.49281737 . 109.3718094 . A 17 GLY H A 17 GLY CA A 17 GLY N 108 118 13540966.34 . 652789.1875 . 8.857665868 . 64.59257489 . 109.3854006 . A 17 GLY H . . . A 17 GLY N 230 250 12203053.91 . 606946.125 . 8.536337004 . 47.02908135 . 118.4158927 . A 18 THR H . . . A 18 THR N 231 251 24098045 . 1299434.75 . 8.535290933 . 66.06329104 . 118.4067159 . A 18 THR H A 18 THR CA A 18 THR N 320 357 16259305 . 839340.9375 . 7.639565137 . 67.10425405 . 118.0578102 . A 19 THR H A 19 THR CA A 19 THR N 114 124 11814093.69 . 531465.9375 . 8.669616798 . 67.07206443 . 122.1650322 . A 20 LEU H . . . A 20 LEU N 113 123 56225510.25 . 2850847.5 . 8.672243649 . 57.70429876 . 122.1866763 . A 20 LEU H A 20 LEU CA A 20 LEU N 312 348 50075916.62 . 2215757.75 . 8.266486267 . 59.25109525 . 121.7547364 . A 21 MET H A 21 MET CA A 21 MET N 270 298 81790342.75 . 4021737.5 . 7.620876253 . 59.56605571 . 125.2018097 . A 22 LYS H A 22 LYS CA A 22 LYS N 57 59 33616812.69 . 1594265.375 . 7.488842638 . 59.59952324 . 119.3536479 . A 23 PHE H . . . A 23 PHE N 56 58 71473957.88 . 3577993.75 . 7.49318987 . 60.0319596 . 119.3733856 . A 23 PHE H A 23 PHE CA A 23 PHE N 110 120 28017846.25 . 1344104.375 . 8.020566975 . 60.07553943 . 113.8471977 . A 24 SER H . . . A 24 SER N 109 119 62048369.5 . 2998137 . 8.015679209 . 60.52701593 . 113.8692506 . A 24 SER H A 24 SER CA A 24 SER N 78 83 34132694.06 . 1702237.5 . 7.728548209 . 60.50572225 . 121.4516638 . A 25 GLU H . . . A 25 GLU N 77 82 116018733.8 . 5880545 . 7.728469168 . 55.95425024 . 121.4700336 . A 25 GLU H A 25 GLU CA A 25 GLU N 172 188 18051005.81 . 892381.6875 . 9.388720246 . 55.87951751 . 112.328337 . A 26 GLY H . . . A 26 GLY N 171 187 64123526.38 . 3277314.25 . 9.393569889 . 45.96545595 . 112.3685277 . A 26 GLY H A 26 GLY CA A 26 GLY N 52 54 29854240.94 . 1497248.875 . 7.925979565 . 59.69786433 . 113.4711196 . A 27 PHE H A 27 PHE CA A 27 PHE N 99 105 33508901.88 . 1601215.875 . 7.576050035 . 62.01448672 . 102.859965 . A 28 THR H A 28 THR CA A 28 THR N 307 343 12933928.28 . 617080.9375 . 7.449571805 . 62.03654559 . 120.1955989 . A 29 ARG H . . . A 29 ARG N 308 344 71421934.75 . 3345286.75 . 7.437280875 . 53.9898452 . 120.149394 . A 29 ARG H A 29 ARG CA A 29 ARG N 102 109 24314173.06 . 1180313.25 . 9.103994995 . 59.9125276 . 131.4777918 . A 30 LEU H A 30 LEU CA A 30 LEU N 101 108 16989023.66 . 882372.4375 . 9.099891183 . 54.06942744 . 131.5307549 . A 30 LEU H . . . A 30 LEU N 268 296 58755995.25 . 3135194.5 . 9.330447016 . 59.91663741 . 119.461898 . A 31 TRP H . . . A 31 TRP N 269 297 162860430.2 . 8484968 . 9.330580131 . 61.63248385 . 119.4676072 . A 31 TRP H A 31 TRP CA A 31 TRP N 173 189 57218065 . 2809252.25 . 7.470681064 . 63.9479039 . 116.2243172 . A 33 SER H A 33 SER CA A 33 SER N 174 190 14028029.39 . 777136.1875 . 7.471664978 . 65.24418078 . 116.1781977 . A 33 SER H . . . A 33 SER N 138 152 30395058.69 . 1390254.625 . 8.403764076 . 63.92282364 . 122.2374404 . A 34 VAL H . . . A 34 VAL N 139 153 122268309.8 . 5870317.5 . 8.40373375 . 66.58703903 . 122.2815693 . A 34 VAL H A 34 VAL CA A 34 VAL N 48 50 60457102.44 . 2695159.5 . 8.798447265 . 47.72376462 . 105.2330157 . A 35 GLY H A 35 GLY CA A 35 GLY N 45 47 18970017.22 . 852335.25 . 8.797027453 . 66.54414253 . 105.1475563 . A 35 GLY H . . . A 35 GLY N 86 92 21555083.03 . 1039337.75 . 8.273871673 . 47.73586181 . 121.2828439 . A 36 THR H . . . A 36 THR N 87 93 20780656.31 . 1069669.625 . 8.282321123 . 68.46078974 . 121.1753123 . A 36 THR H A 36 THR CA A 36 THR N 221 240 70690274.25 . 3510196.5 . 7.545394575 . 65.18898898 . 119.5081154 . A 37 ILE H A 37 ILE CA A 37 ILE N 7 7 32008347.12 . 1505391 . 8.296853596 . 65.52899639 . 118.9160529 . A 38 ILE H A 38 ILE CA A 38 ILE N 8 8 18970662 . 735957.8125 . 8.297334621 . 65.18637572 . 118.9238171 . A 38 ILE H . . . A 38 ILE N 303 336 54349203.38 . 2600727.75 . 8.210084552 . 65.41318369 . 116.8045207 . A 39 CYS H A 39 CYS CA A 39 CYS N 165 181 45425530.62 . 2195410 . 8.521810059 . 60.11109263 . 119.3746463 . A 40 TYR H A 40 TYR CA A 40 TYR N 166 182 17218421.47 . 879135 . 8.521630027 . 65.38602709 . 119.3823164 . A 40 TYR H . . . A 40 TYR N 265 290 11636751.67 . 660868.0625 . 8.704047833 . 62.15280814 . 113.2987061 . A 43 SER H A 43 SER CA A 43 SER N 18 19 31022088.81 . 1481489.875 . 8.109964174 . 60.7377076 . 117.4195162 . A 44 PHE H A 44 PHE CA A 44 PHE N 316 353 14440524.19 . 690277.5625 . 8.383879719 . 61.94397837 . 120.0444911 . A 45 TRP H A 45 TRP CA A 45 TRP N 85 91 27283496.44 . 1376975 . 8.925621253 . 57.87194129 . 118.8660308 . A 46 LEU H A 46 LEU CA A 46 LEU N 155 171 15788619.12 . 815774.875 . 8.122344265 . 57.00252726 . 121.6541868 . A 48 ALA H . . . A 48 ALA N 154 170 79940573.5 . 3922340 . 8.124613229 . 54.64039098 . 121.6676842 . A 48 ALA H A 48 ALA CA A 48 ALA N 37 38 51907296.62 . 2497359.75 . 7.28323817 . 56.34699707 . 114.3587354 . A 49 GLN H A 49 GLN CA A 49 GLN N 36 37 17755878.31 . 922013.5625 . 7.27830528 . 54.62681587 . 114.3357523 . A 49 GLN H . . . A 49 GLN N 290 319 13468931 . 700873.25 . 7.662930513 . 65.63422849 . 112.183398 . A 50 THR H A 50 THR CA A 50 THR N 261 286 10502568.72 . 573937.125 . 7.297033503 . 65.53319615 . 120.1056019 . A 51 LEU H . . . A 51 LEU N 262 287 23483752.56 . 1185395.75 . 7.28763067 . 56.00855842 . 120.2551359 . A 51 LEU H A 51 LEU CA A 51 LEU N 106 115 38746092 . 1857249.625 . 7.219070864 . 52.88564169 . 119.159914 . A 52 ALA H A 52 ALA CA A 52 ALA N 105 114 11567886.52 . 636444.75 . 7.216717716 . 55.93380559 . 119.1461344 . A 52 ALA H . . . A 52 ALA N 277 305 14390550.22 . 725487.4375 . 7.721233706 . 58.22778301 . 113.9079825 . A 53 TYR H A 53 TYR CA A 53 TYR N 50 52 98131015.25 . 4631276.5 . 7.832257808 . 57.41355266 . 119.7743255 . A 54 ILE H A 54 ILE CA A 54 ILE N 239 260 59940042.25 . 2946110.75 . 8.244599483 . 62.6696898 . 118.5669627 . A 56 THR H . . . A 56 THR N 238 259 76724438 . 3895494.75 . 8.246853158 . 65.87944232 . 118.626867 . A 56 THR H A 56 THR CA A 56 THR N 12 12 64342856.5 . 2728486.25 . 8.792088191 . 47.18870388 . 107.3738646 . A 57 GLY H A 57 GLY CA A 57 GLY N 11 11 14102648.31 . 740395.3125 . 8.787792557 . 65.85929212 . 107.4727293 . A 57 GLY H . . . A 57 GLY N 244 266 25329348.88 . 1247305.625 . 6.847520107 . 47.15728114 . 119.5023723 . A 58 ILE H . . . A 58 ILE N 243 264 53519250.25 . 2682876.25 . 6.84708082 . 64.19075145 . 119.5189453 . A 58 ILE H A 58 ILE CA A 58 ILE N 187 203 57997193.5 . 2830796.5 . 7.896769395 . 55.2818436 . 121.1171655 . A 59 ALA H A 59 ALA CA A 59 ALA N 188 204 18365920.62 . 979522.3125 . 7.902422531 . 64.17176848 . 121.0779687 . A 59 ALA H . . . A 59 ALA N 240 261 12427056.09 . 614987.625 . 8.635699228 . 60.17133441 . 115.0875844 . A 60 TYR H A 60 TYR CA A 60 TYR N 201 218 17332187.56 . 890204.25 . 8.761483202 . 66.28199704 . 120.920017 . A 68 ILE H A 68 ILE CA A 68 ILE N 103 110 21081699.56 . 951595.8125 . 7.410587082 . 66.2637335 . 119.8005997 . A 69 VAL H . . . A 69 VAL N 104 111 45676434 . 2193090.5 . 7.40146317 . 66.84836931 . 119.7720254 . A 69 VAL H A 69 VAL CA A 69 VAL N 234 255 17452268.41 . 862859.875 . 9.196226517 . 65.59842053 . 120.0582305 . A 71 ILE H A 71 ILE CA A 71 ILE N 227 247 37218699.5 . 1853152.125 . 7.816322207 . 63.10404836 . 118.7037691 . A 72 SER H A 72 SER CA A 72 SER N 4 4 68739213.75 . 3434233.25 . 8.496950426 . 58.19312466 . 124.387506 . A 73 LEU H A 73 LEU CA A 73 LEU N 5 5 19036532.78 . 1007717.438 . 8.494088528 . 63.09780136 . 124.4167229 . A 73 LEU H . . . A 73 LEU N 130 143 135034245.2 . 6573153.5 . 8.723426269 . 58.06217046 . 119.2372357 . A 74 LEU H A 74 LEU CA A 74 LEU N 161 177 31784592.06 . 1515622.875 . 8.250254342 . 62.79801192 . 115.5057766 . A 75 SER H A 75 SER CA A 75 SER N 160 176 21420770.81 . 1082884.75 . 8.250305877 . 58.03024712 . 115.4806651 . A 75 SER H . . . A 75 SER N 295 325 55105299.75 . 2713828.25 . 7.869132032 . 59.26394092 . 125.7515192 . A 76 TRP H A 76 TRP CA A 76 TRP N 296 326 12387176.81 . 570453 . 7.876937448 . 62.70645134 . 125.6522931 . A 76 TRP H . . . A 76 TRP N 150 166 26562063.38 . 1237642.5 . 8.201411387 . 59.22871158 . 104.4006556 . A 77 GLY H . . . A 77 GLY N 149 165 87022595.5 . 4489683.5 . 8.207579574 . 46.97251889 . 104.3758793 . A 77 GLY H A 77 GLY CA A 77 GLY N 190 206 83823104.12 . 4372880.5 . 8.495542455 . 58.78516534 . 114.5477519 . A 78 PHE H A 78 PHE CA A 78 PHE N 191 207 40751910.19 . 2091928.375 . 8.493059418 . 46.95910681 . 114.5141344 . A 78 PHE H . . . A 78 PHE N 32 33 18720802.25 . 991689.1875 . 6.864040433 . 58.81310748 . 112.4651615 . A 79 PHE H . . . A 79 PHE N 33 34 61178674.75 . 3027160 . 6.866568548 . 55.19448305 . 112.5013798 . A 79 PHE H A 79 PHE CA A 79 PHE N 59 61 17093787.88 . 854709.0625 . 7.516268584 . 55.17179747 . 109.3630967 . A 80 GLY H . . . A 80 GLY N 58 60 83139065 . 4290871 . 7.517351254 . 46.30211554 . 109.3660021 . A 80 GLY H A 80 GLY CA A 80 GLY N 260 285 56133789.12 . 2663166 . 7.608063033 . 55.39113487 . 119.6004027 . A 81 GLN H A 81 GLN CA A 81 GLN N 259 284 22256327.72 . 1184789 . 7.608783904 . 46.30184112 . 119.5879792 . A 81 GLN H . . . A 81 GLN N 278 306 202993791 . 10078380 . 7.847775904 . 55.31463532 . 126.3752313 . A 82 ARG H A 82 ARG CA A 82 ARG N 147 163 49598429.75 . 2453971 . 6.734589402 . 52.88062517 . 123.1426265 . A 83 LEU H A 83 LEU CA A 83 LEU N 148 164 18776298.97 . 985601.125 . 6.729584336 . 55.27814192 . 123.1302069 . A 83 LEU H . . . A 83 LEU N 54 56 185888298.5 . 9492516 . 7.489513582 . 50.94035859 . 119.2498962 . A 84 ASP H A 84 ASP CA A 84 ASP N 55 57 57392780.38 . 3042690.75 . 7.488923525 . 52.86998913 . 119.2313079 . A 84 ASP H . . . A 84 ASP N 128 141 227151930.5 . 11726141 . 8.754700406 . 59.27318858 . 118.6757958 . A 85 LEU H A 85 LEU CA A 85 LEU N 21 22 48649280.94 . 2229488.25 . 7.543534161 . 66.12165911 . 117.5480451 . A 87 ALA H . . . A 87 ALA N 22 23 146375275.5 . 7171689.5 . 7.546013796 . 55.35198543 . 117.6458523 . A 87 ALA H A 87 ALA CA A 87 ALA N 70 75 28635703.88 . 1389986.75 . 8.216635546 . 55.34195405 . 118.3425568 . A 88 ILE H . . . A 88 ILE N 69 74 78352795.88 . 3926317.5 . 8.223609228 . 65.14442379 . 118.3613584 . A 88 ILE H A 88 ILE CA A 88 ILE N 131 144 73698830.75 . 3691684.5 . 8.78888257 . 64.25654106 . 119.4352593 . A 89 ILE H A 89 ILE CA A 89 ILE N 13 13 109762548.2 . 5571034 . 8.81917066 . 47.49176965 . 107.636508 . A 90 GLY H A 90 GLY CA A 90 GLY N 14 14 28516005.12 . 1338743.625 . 8.823702557 . 64.26960216 . 107.636508 . A 90 GLY H . . . A 90 GLY N 198 215 24918431.97 . 1210774.125 . 8.66091645 . 47.5118677 . 120.9106887 . A 91 MET H . . . A 91 MET N 197 214 68856637.25 . 3482549.75 . 8.663580016 . 59.74079373 . 120.8886224 . A 91 MET H A 91 MET CA A 91 MET N 42 44 80223259.38 . 4087186.75 . 8.584128136 . 59.21256754 . 120.2934407 . A 92 MET H A 92 MET CA A 92 MET N 281 310 19876462.91 . 1058779.125 . 8.240215106 . 58.34417539 . 120.5998156 . A 93 LEU H A 93 LEU CA A 93 LEU N 229 249 31830306.69 . 1619521.25 . 8.804813342 . 54.96968385 . 119.9250361 . A 96 ALA H A 96 ALA CA A 96 ALA N 9 9 38860448.69 . 2042038.125 . 8.53912881 . 48.38961628 . 105.6567946 . A 97 GLY H A 97 GLY CA A 97 GLY N 10 10 10994675.2 . 527223.875 . 8.534989285 . 54.85757771 . 105.6314363 . A 97 GLY H . . . A 97 GLY N 82 88 19956063.94 . 998137.9375 . 8.359815179 . 48.35146281 . 120.9915553 . A 98 VAL H . . . A 98 VAL N 81 87 38610743.56 . 1932596.875 . 8.359413629 . 66.78249471 . 121.0498706 . A 98 VAL H A 98 VAL CA A 98 VAL N 68 73 61546614.88 . 3077994 . 8.00537893 . 65.71584109 . 118.1865978 . A 101 ILE H A 101 ILE CA A 101 ILE N 6 6 20179339.91 . 1104952.25 . 7.560869491 . 56.41369458 . 114.6197515 . A 102 ASN H A 102 ASN CA A 102 ASN N 311 347 21902847.62 . 1100227.875 . 8.339955746 . 55.78094383 . 115.0952789 . A 103 LEU H A 103 LEU CA A 103 LEU N 185 201 12923688.97 . 650395.9375 . 7.678565589 . 55.88233649 . 114.7560571 . A 104 LEU H . . . A 104 LEU N 186 202 47356764.62 . 2302024 . 7.680765813 . 54.3559278 . 114.8624061 . A 104 LEU H A 104 LEU CA A 104 LEU N 177 193 105121445.8 . 5265678 . 7.136415431 . 57.52997451 . 112.4641015 . A 105 SER H A 105 SER CA A 105 SER N 178 194 22699682.31 . 1128124.5 . 7.134112753 . 54.31642404 . 112.4850432 . A 105 SER H . . . A 105 SER N 276 304 24565482.06 . 1197107.125 . 9.449299734 . 57.53223532 . 127.5049907 . A 106 ARG H . . . A 106 ARG N 275 303 46739716.62 . 2344901.25 . 9.444073356 . 55.53572937 . 127.5154167 . A 106 ARG H A 106 ARG CA A 106 ARG N 304 338 93216901.75 . 4537350 . 8.533513471 . 58.42931306 . 117.4803388 . A 107 SER H A 107 SER CA A 107 SER N 305 339 29137947.06 . 1383394 . 8.534395534 . 55.5444614 . 117.4490131 . A 107 SER H . . . A 107 SER N 41 43 292736381.5 . 14466630 . 7.698681976 . 59.18437602 . 117.1075175 . A 108 THR H A 108 THR CA A 108 THR N 40 41 93152813.5 . 4443669 . 7.698247762 . 58.4400626 . 117.1202959 . A 108 THR H . . . A 108 THR N 27 28 291836388 . 15383821 . 7.864561368 . 63.04072724 . 123.995306 . A 110 HIS H . . . A 110 HIS N 25 26 641464480 . 33269062 . 7.864778589 . 56.68165411 . 123.9946991 . A 110 HIS H . . . A 110 HIS N 151 167 35566529.62 . 1698546 . 8.108134571 . 54.6866528 . 120.6209449 . B 1 MET H% B 1 MET CA B 1 MET N 158 174 150342743 . 7632119.5 . 8.387989517 . 51.15152595 . 122.7603276 . B 2 ASN H . . . B 2 ASN N 159 175 85625671 . 4235301.5 . 8.387751292 . 54.68725055 . 122.7741358 . B 2 ASN H . . . B 2 ASN N 297 327 16807685.03 . 874020.1875 . 8.334005934 . 64.18475205 . 116.6011097 . B 4 TYR H . . . B 4 TYR N 298 329 51532826 . 2452203.75 . 8.336991739 . 61.65039357 . 116.5580554 . B 4 TYR H B 4 TYR CA B 4 TYR N 74 79 40434152.25 . 1913824 . 7.786945096 . 64.31056721 . 121.2457769 . B 5 ILE H B 5 ILE CA B 5 ILE N 73 78 16734824.47 . 820481 . 7.793427583 . 61.63813033 . 121.1228056 . B 5 ILE H . . . B 5 ILE N 115 126 45904801.12 . 2188141.25 . 6.840534753 . 61.27373751 . 118.9377194 . B 6 TYR H B 6 TYR CA B 6 TYR N 225 244 42074216.88 . 1811923.125 . 7.862964043 . 57.43757948 . 120.1699054 . B 7 LEU H B 7 LEU CA B 7 LEU N 224 243 12899434.06 . 682944.3125 . 7.867979307 . 61.24464089 . 120.1379333 . B 7 LEU H . . . B 7 LEU N 232 253 45019232.38 . 2356574.5 . 8.723290158 . 47.13773705 . 106.3382306 . B 8 GLY H B 8 GLY CA B 8 GLY N 233 254 11778365.12 . 577573.4375 . 8.711069774 . 57.48339423 . 106.3938272 . B 8 GLY H . . . B 8 GLY N 266 294 42757293.38 . 2140537.5 . 8.671941737 . 47.57617789 . 109.455143 . B 9 GLY H B 9 GLY CA B 9 GLY N 267 295 31124192 . 1530620.25 . 8.670142054 . 47.15975035 . 109.4243081 . B 9 GLY H . . . B 9 GLY N 31 32 41003516.69 . 1970899.75 . 8.803237303 . 55.35797223 . 125.4203828 . B 10 ALA H B 10 ALA CA B 10 ALA N 30 31 15921618.12 . 805139.5 . 8.809754661 . 47.55782402 . 125.3255517 . B 10 ALA H B 9 GLY CA B 10 ALA N 137 151 14949782.41 . 704565.3125 . 8.439557856 . 64.0528945 . 122.2339201 . B 11 ILE H B 11 ILE CA B 11 ILE N 315 352 17580429.47 . 884951.875 . 8.359128797 . 58.06301962 . 120.2967041 . B 12 LEU H B 12 LEU CA B 12 LEU N 318 355 17976494.12 . 797885.5 . 8.691075231 . 55.38414457 . 119.2003457 . B 13 ALA H B 13 ALA CA B 13 ALA N 63 68 15568114.25 . 879970.75 . 7.87768031 . 55.42286511 . 119.5968075 . B 14 GLU H . . . B 14 GLU N 62 66 17660188.03 . 819924.125 . 7.880142348 . 59.7129647 . 119.5763112 . B 14 GLU H B 14 GLU CA B 14 GLU N 300 331 27042017.12 . 1369119.375 . 8.57352689 . 66.29101511 . 121.6870123 . B 15 VAL H B 15 VAL CA B 15 VAL N 125 138 26296982.25 . 1350830.375 . 8.63288475 . 65.17416231 . 122.3537518 . B 16 ILE H B 16 ILE CA B 16 ILE N 258 283 11987394.45 . 699503.6875 . 8.597823864 . 65.1413196 . 108.8360446 . B 17 GLY H B 16 ILE CA B 17 GLY N 257 282 41355054.88 . 1984156.125 . 8.593457192 . 47.81830356 . 108.7675131 . B 17 GLY H B 17 GLY CA B 17 GLY N 79 84 50038579.25 . 2551562.75 . 8.384717357 . 57.9916366 . 121.1441321 . B 20 LEU H B 20 LEU CA B 20 LEU N 80 86 15007620.25 . 695032.3125 . 8.392336449 . 67.77302895 . 120.9654809 . B 20 LEU H . . . B 20 LEU N 91 97 29876739 . 1353535.375 . 8.291025176 . 57.90806026 . 121.4465853 . B 21 MET H . . . B 21 MET N 90 96 70422727.12 . 3445179 . 8.290190736 . 59.20853087 . 121.5306172 . B 21 MET H B 21 MET CA B 21 MET N 196 213 17916215.41 . 819573.625 . 7.742347376 . 59.16411758 . 123.0529961 . B 22 LYS H . . . B 22 LYS N 195 212 14260566.25 . 726280.4375 . 7.757147661 . 59.20485368 . 123.0065966 . B 22 LYS H . . . B 22 LYS N 194 211 90895639 . 4570221 . 7.752785058 . 58.6467505 . 123.0018993 . B 22 LYS H B 22 LYS CA B 22 LYS N 289 318 150228892.5 . 7539474 . 7.614438659 . 58.69613029 . 118.0427772 . B 23 PHE H B 23 PHE CA B 23 PHE N 64 69 30237626.5 . 1501322.75 . 7.933646634 . 58.65369627 . 115.2231128 . B 24 SER H . . . B 24 SER N 65 70 79298729.38 . 3883206.5 . 7.931132779 . 60.08732601 . 115.2995021 . B 24 SER H B 24 SER CA B 24 SER N 156 172 35755175.5 . 1773873.75 . 8.093559354 . 60.08685643 . 122.264421 . B 25 GLU H . . . B 25 GLU N 157 173 123529201.5 . 6082419 . 8.097577666 . 55.85645489 . 122.2536019 . B 25 GLU H B 25 GLU CA B 25 GLU N 39 40 80431708.62 . 4191273.75 . 9.172806924 . 46.83646372 . 113.1887133 . B 26 GLY H B 26 GLY CA B 26 GLY N 38 39 21796409.88 . 1052558.5 . 9.173201559 . 55.80565705 . 113.1983767 . B 26 GLY H . . . B 26 GLY N 53 55 30346092.38 . 1648748.5 . 7.919687948 . 46.82074287 . 113.6927686 . B 27 PHE H . . . B 27 PHE N 51 53 70807436.5 . 3535839 . 7.920676389 . 58.91259193 . 113.7310877 . B 27 PHE H B 27 PHE CA B 27 PHE N 144 160 18962547.41 . 815822.625 . 7.590502092 . 62.02408899 . 102.6873302 . B 28 THR H B 28 THR CA B 28 THR N 176 192 16389187.06 . 768389.25 . 7.590827546 . 61.94760225 . 121.027117 . B 29 ARG H . . . B 29 ARG N 175 191 87238475.25 . 4404821.5 . 7.592083328 . 54.17737724 . 121.0228101 . B 29 ARG H B 29 ARG CA B 29 ARG N 111 121 11662669.86 . 577370.75 . 8.961370469 . 54.24135696 . 131.130394 . B 30 LEU H . . . B 30 LEU N 112 122 13696958.03 . 668385.5 . 8.960366419 . 59.64953753 . 131.2008904 . B 30 LEU H B 30 LEU CA B 30 LEU N 97 103 133830893.5 . 6813943.5 . 9.18943775 . 61.66654849 . 118.8691302 . B 31 TRP H B 31 TRP CA B 31 TRP N 98 104 50853891.88 . 2479110.25 . 9.190535663 . 59.62508186 . 118.8659053 . B 31 TRP H . . . B 31 TRP N 264 289 50630978.5 . 2432333 . 7.296205639 . 63.53773644 . 115.6553909 . B 33 SER H B 33 SER CA B 33 SER N 263 288 20267890 . 955328.5 . 7.29413369 . 65.33923441 . 115.64373 . B 33 SER H . . . B 33 SER N 142 158 99530039.75 . 4595165 . 8.402066669 . 66.46790236 . 121.9297514 . B 34 VAL H B 34 VAL CA B 34 VAL N 43 45 24810027.81 . 1215784.625 . 8.787006217 . 66.4366684 . 105.4494133 . B 35 GLY H B 34 VAL CA B 35 GLY N 44 46 80197316.38 . 3972254 . 8.788414753 . 47.74150376 . 105.4836573 . B 35 GLY H B 35 GLY CA B 35 GLY N 88 94 24426088.25 . 1153113.375 . 8.317699846 . 47.7448108 . 121.3330163 . B 36 THR H . . . B 36 THR N 89 95 22472583.75 . 1097813.875 . 8.322434126 . 68.59028279 . 121.3458738 . B 36 THR H B 36 THR CA B 36 THR N 313 349 64558773.75 . 3119931 . 7.496004101 . 65.03412327 . 119.4015163 . B 37 ILE H B 37 ILE CA B 37 ILE N 236 257 57504988.5 . 2757290 . 8.372937144 . 65.58430066 . 119.5139072 . B 38 ILE H B 38 ILE CA B 38 ILE N 237 258 30851054.5 . 1471421.75 . 8.367700991 . 64.97412799 . 119.5504988 . B 38 ILE H . . . B 38 ILE N 136 150 56181166.38 . 2626310.25 . 8.266951325 . 65.22045189 . 117.0293972 . B 39 CYS H B 39 CYS CA B 39 CYS N 163 179 10897162.28 . 563506.25 . 8.594503757 . 65.15906599 . 119.1631942 . B 40 TYR H . . . B 40 TYR N 164 180 24611025.62 . 1081718.5 . 8.585339366 . 59.60329161 . 119.2386675 . B 40 TYR H B 40 TYR CA B 40 TYR N 162 178 12718560.66 . 592136 . 8.580748502 . 65.18512375 . 119.2500951 . B 40 TYR H . . . B 40 TYR N 100 106 42988219.88 . 2022936 . 8.550243207 . 64.80412032 . 118.2131156 . B 41 CYS H B 41 CYS CA B 41 CYS N 212 230 70936600 . 3501292.75 . 8.335142245 . 54.91821532 . 120.1565831 . B 42 ALA H B 42 ALA CA B 42 ALA N 213 231 24666391.22 . 1192172.875 . 8.33672435 . 64.7945147 . 120.1597019 . B 42 ALA H . . . B 42 ALA N 95 101 31190464.38 . 1527648.75 . 8.484590112 . 62.81119466 . 112.5768936 . B 43 SER H B 43 SER CA B 43 SER N 96 102 23432473.88 . 1104644.375 . 8.481699148 . 54.90860718 . 112.6470524 . B 43 SER H . . . B 43 SER N 116 128 34704222.81 . 1569343.75 . 8.155155573 . 60.73637899 . 116.442131 . B 44 PHE H B 44 PHE CA B 44 PHE N 83 89 49575589.62 . 2389779.25 . 8.433204089 . 63.08880909 . 120.986411 . B 45 TRP H B 45 TRP CA B 45 TRP N 84 90 19161894.75 . 902736.25 . 8.431017244 . 60.76947532 . 120.9750486 . B 45 TRP H . . . B 45 TRP N 134 148 17976494.12 . 797885.5 . 8.683894804 . 58.0561283 . 119.1072218 . B 46 LEU H B 46 LEU CA B 46 LEU N 135 149 13872509.77 . 708903.375 . 8.678361088 . 62.98999805 . 119.1264758 . B 46 LEU H . . . B 46 LEU N 241 262 22886844.75 . 1141070.125 . 8.645710975 . 57.08039224 . 121.8179287 . B 47 LEU H B 47 LEU CA B 47 LEU N 202 219 19572390.97 . 902301.0625 . 8.730659673 . 54.7741396 . 121.3869099 . B 48 ALA H B 48 ALA CA B 48 ALA N 254 279 21627955.16 . 1048305.438 . 7.320106048 . 54.82110816 . 115.0680788 . B 49 GLN H . . . B 49 GLN N 255 280 45748549.75 . 2249960.75 . 7.320414783 . 55.87358685 . 115.0530835 . B 49 GLN H B 49 GLN CA B 49 GLN N 143 159 42270990.12 . 2138810.5 . 6.876570009 . 55.51535142 . 118.0971181 . B 51 LEU H B 51 LEU CA B 51 LEU N 208 226 67717255.75 . 3384634 . 7.048214723 . 52.75891106 . 120.325985 . B 52 ALA H B 52 ALA CA B 52 ALA N 209 227 15755999.72 . 814807.9375 . 7.054706481 . 55.52430408 . 120.4082313 . B 52 ALA H . . . B 52 ALA N 204 221 12183017.19 . 613411.125 . 7.550069204 . 52.77932841 . 113.4415998 . B 53 TYR H . . . B 53 TYR N 203 220 36319605 . 1961209.5 . 7.545087423 . 57.87733437 . 113.3070827 . B 53 TYR H B 53 TYR CA B 53 TYR N 49 51 104177635.5 . 4803898 . 7.809967979 . 57.37109584 . 119.4724684 . B 54 ILE H B 54 ILE CA B 54 ILE N 301 333 21385491.28 . 1023975.188 . 9.087295757 . 63.08076954 . 124.0464552 . B 56 THR H . . . B 56 THR N 302 334 23935088.5 . 1188745.625 . 9.100746775 . 66.77319429 . 124.0100775 . B 56 THR H B 56 THR CA B 56 THR N 24 25 15808477.19 . 911866.5 . 10.00147279 . 66.76261772 . 107.0998221 . B 57 GLY H . . . B 57 GLY N 23 24 37266905.69 . 1961385.5 . 9.992965954 . 46.82486421 . 107.024634 . B 57 GLY H B 57 GLY CA B 57 GLY N 222 241 54653478.25 . 2695077.25 . 6.497446863 . 63.84452241 . 118.2249186 . B 58 ILE H B 58 ILE CA B 58 ILE N 223 242 33439849.88 . 1643725.5 . 6.498172111 . 46.80521639 . 118.2435487 . B 58 ILE H . . . B 58 ILE N 181 197 63503554.12 . 3005176 . 8.293296578 . 55.42008709 . 122.0924775 . B 59 ALA H B 59 ALA CA B 59 ALA N 182 198 23301364.81 . 1072442.375 . 8.293640982 . 63.80860578 . 122.1291441 . B 59 ALA H . . . B 59 ALA N 293 323 12344822.12 . 620164.875 . 8.416574309 . 55.39869518 . 116.1615505 . B 60 TYR H . . . B 60 TYR N 294 324 21440129.97 . 1051766 . 8.424632863 . 62.26832785 . 116.0719543 . B 60 TYR H B 60 TYR CA B 60 TYR N 168 184 19918549.28 . 991494.1875 . 8.12066404 . 62.28287006 . 118.7287874 . B 61 ALA H . . . B 61 ALA N 167 183 51978694.38 . 2651558.5 . 8.118735695 . 55.20667631 . 118.7776696 . B 61 ALA H B 61 ALA CA B 61 ALA N 323 360 22161222.34 . 1099360.875 . 8.536938292 . 65.92017409 . 117.0568362 . B 62 ILE H B 62 ILE CA B 62 ILE N 140 154 19728189.12 . 951348.5 . 8.431410184 . 60.1462311 . 122.3192392 . B 63 TRP H B 63 TRP CA B 63 TRP N 306 340 21167842.81 . 1043481.688 . 9.102649103 . 66.20419791 . 120.561944 . B 66 VAL H B 66 VAL CA B 66 VAL N 242 263 18011631.03 . 939644.25 . 7.258413762 . 47.654013 . 107.1643366 . B 67 GLY H B 67 GLY CA B 67 GLY N 314 351 33055371.81 . 1685856.25 . 7.708129084 . 66.91570856 . 122.8994963 . B 69 VAL H B 69 VAL CA B 69 VAL N 133 146 81856252 . 3996019.5 . 8.642386461 . 64.23363589 . 119.397568 . B 71 ILE H B 71 ILE CA B 71 ILE N 216 234 25229268.38 . 1227100.625 . 8.046950074 . 62.88011758 . 119.8853802 . B 72 SER H B 72 SER CA B 72 SER N 127 140 16388357.53 . 837015.3125 . 8.206987395 . 62.80446413 . 121.3727237 . B 73 LEU H . . . B 73 LEU N 126 139 94776768 . 4768527 . 8.212940981 . 57.8399653 . 121.3587506 . B 73 LEU H B 73 LEU CA B 73 LEU N 200 217 125351097.8 . 6096283 . 8.738820673 . 57.99562695 . 120.350913 . B 74 LEU H B 74 LEU CA B 74 LEU N 17 17 49972999.38 . 2488103.75 . 8.558831055 . 62.14321268 . 117.1728328 . B 75 SER H B 75 SER CA B 75 SER N 287 316 17843783.94 . 871901.125 . 7.892646209 . 62.16290215 . 124.5383147 . B 76 TRP H . . . B 76 TRP N 288 317 80379336.5 . 4106219.5 . 7.894439966 . 58.97376707 . 124.6304302 . B 76 TRP H B 76 TRP CA B 76 TRP N 46 48 21667606.94 . 1129551.875 . 8.765210762 . 58.97131315 . 105.5829 . B 77 GLY H . . . B 77 GLY N 47 49 97570807 . 5062336 . 8.760868536 . 46.7021658 . 105.5885647 . B 77 GLY H B 77 GLY CA B 77 GLY N 252 274 69691250.5 . 3671005.25 . 8.229993943 . 58.21249855 . 113.5805732 . B 78 PHE H B 78 PHE CA B 78 PHE N 251 273 27194072.44 . 1435996.5 . 8.226071557 . 46.66305738 . 113.6015428 . B 78 PHE H . . . B 78 PHE N 169 185 72093609.62 . 3524427.25 . 7.213891537 . 56.60530998 . 114.3648945 . B 79 PHE H B 79 PHE CA B 79 PHE N 170 186 20164394.38 . 1016567.812 . 7.214502895 . 58.20863839 . 114.3415627 . B 79 PHE H . . . B 79 PHE N 119 132 16571893.25 . 746395.6875 . 7.979902147 . 56.49774745 . 109.2361518 . B 80 GLY H . . . B 80 GLY N 118 131 130102931.5 . 6767325 . 7.952999397 . 46.36573434 . 109.1615846 . B 80 GLY H B 80 GLY CA B 80 GLY N 120 133 28328800.38 . 1441754.5 . 7.953166657 . 56.57923765 . 109.1771196 . B 80 GLY H . . . B 80 GLY N 75 80 220929317 . 11363596 . 7.788953964 . 54.97607465 . 120.7934897 . B 81 GLN H B 81 GLN CA B 81 GLN N 76 81 51280765.12 . 2635854.5 . 7.7877101 . 46.34219093 . 120.770648 . B 81 GLN H . . . B 81 GLN N 35 36 345680060.5 . 18074640 . 8.282825097 . 55.75634072 . 124.2670759 . B 82 ARG H B 82 ARG CA B 82 ARG N 34 35 202597209 . 10429363 . 8.281312561 . 54.97776019 . 124.2642322 . B 82 ARG H . . . B 82 ARG N 124 137 159035825.2 . 8532963 . 8.105216348 . 55.75191116 . 124.4943718 . B 83 LEU H . . . B 83 LEU N 123 136 289460868 . 14806282 . 8.105799361 . 53.73649172 . 124.4830461 . B 83 LEU H B 83 LEU CA B 83 LEU N 282 311 70957966.12 . 3381394.25 . 7.456069893 . 53.78214982 . 120.4648414 . B 84 ASP H . . . B 84 ASP N 283 312 214096305 . 10891222 . 7.458455325 . 50.95540274 . 120.5657918 . B 84 ASP H B 84 ASP CA B 84 ASP N 129 142 211170779 . 10526680 . 8.762858715 . 59.27318858 . 118.8895998 . B 85 LEU H B 85 LEU CA B 85 LEU N 19 20 146375275.5 . 7171689.5 . 7.529342116 . 55.35198543 . 117.8770329 . B 87 ALA H B 87 ALA CA B 87 ALA N 20 21 59435393 . 2899955.75 . 7.534628502 . 66.18527096 . 117.8499022 . B 87 ALA H . . . B 87 ALA N 67 72 32701004.25 . 1714766.25 . 7.966528453 . 55.40137159 . 118.1820798 . B 88 ILE H . . . B 88 ILE N 66 71 80369342.75 . 3997941.5 . 7.967576924 . 64.59261543 . 118.1889529 . B 88 ILE H B 88 ILE CA B 88 ILE N 132 145 90903511.75 . 4339634.5 . 8.683425211 . 64.35854686 . 119.6775138 . B 89 ILE H B 89 ILE CA B 89 ILE N 15 15 27652478.94 . 1323429.125 . 8.841462165 . 64.31207109 . 107.6204168 . B 90 GLY H . . . B 90 GLY N 16 16 96267635.75 . 4822241 . 8.849492945 . 47.57862117 . 107.636508 . B 90 GLY H B 90 GLY CA B 90 GLY N 219 238 88456936.5 . 4468474.5 . 8.56198725 . 59.79494706 . 119.9248802 . B 91 MET H B 91 MET CA B 91 MET N 220 239 28781376.38 . 1489435.625 . 8.558944215 . 47.5950087 . 119.9313397 . B 91 MET H . . . B 91 MET N 250 272 76881353.75 . 3740626.75 . 8.438606078 . 59.49014208 . 119.7590934 . B 92 MET H B 92 MET CA B 92 MET N 319 356 21640807.62 . 976486.6875 . 8.290527016 . 58.03862425 . 119.6583148 . B 93 LEU H B 93 LEU CA B 93 LEU N 117 130 26616286.94 . 1177896.25 . 8.157907705 . 64.31784848 . 116.3043306 . B 95 CYS H B 95 CYS CA B 95 CYS N 246 268 10881068.77 . 562789.5625 . 8.644719724 . 64.26553139 . 120.2999325 . B 96 ALA H . . . B 96 ALA N 245 267 24122886.69 . 1376005.5 . 8.637010801 . 54.85824275 . 120.3898791 . B 96 ALA H B 96 ALA CA B 96 ALA N 2 2 46858508.5 . 2424944.25 . 8.469280592 . 48.60240701 . 105.8932598 . B 97 GLY H B 97 GLY CA B 97 GLY N 3 3 13380184.56 . 747753.5625 . 8.478330722 . 54.70025491 . 105.8741784 . B 97 GLY H . . . B 97 GLY N 279 307 19126154.06 . 934286 . 8.248272885 . 48.52092579 . 120.4534906 . B 98 VAL H . . . B 98 VAL N 280 308 40667481.44 . 2052262 . 8.251708257 . 66.75108623 . 120.4244048 . B 98 VAL H B 98 VAL CA B 98 VAL N 215 233 33312805.44 . 1621015 . 8.071129787 . 58.1732441 . 119.8468222 . B 99 LEU H B 99 LEU CA B 99 LEU N 217 235 15438188.56 . 728960 . 8.064188873 . 66.63557109 . 119.8616658 . B 99 LEU H . . . B 99 LEU N 249 271 43482242.25 . 2076535.125 . 8.42099438 . 65.76108636 . 119.3232775 . B 100 ILE H B 100 ILE CA B 100 ILE N 248 270 13964927.66 . 645329.3125 . 8.430660043 . 58.11817121 . 119.2341536 . B 100 ILE H . . . B 100 ILE N 228 248 95606087 . 4727177.5 . 7.822949973 . 65.70729378 . 118.6707911 . B 101 ILE H B 101 ILE CA B 101 ILE N 192 209 22763036.12 . 1220212.125 . 8.135177859 . 65.72574289 . 115.3131438 . B 102 ASN H . . . B 102 ASN N 193 210 84679968.75 . 4259722 . 8.135021891 . 56.57133888 . 115.34985 . B 102 ASN H B 102 ASN CA B 102 ASN N 189 205 67678512.75 . 3269059.25 . 8.484384678 . 56.19216461 . 114.7575112 . B 103 LEU H B 103 LEU CA B 103 LEU N 299 330 43983357.31 . 2308133.25 . 7.805202506 . 54.6179953 . 114.3814787 . B 104 LEU H B 104 LEU CA B 104 LEU N 122 135 23797537.44 . 1129492.25 . 7.546701541 . 54.62442945 . 112.0619969 . B 105 SER H . . . B 105 SER N 121 134 99031382.25 . 5023659 . 7.545752792 . 58.0329753 . 112.109374 . B 105 SER H B 105 SER CA B 105 SER N 272 300 30202711.19 . 1525899.75 . 10.08040757 . 58.04335746 . 129.411682 . B 106 ARG H . . . B 106 ARG N 271 299 54185587.38 . 2668415.25 . 10.07716817 . 54.76749995 . 129.382985 . B 106 ARG H B 106 ARG CA B 106 ARG N 206 223 15198508.44 . 744346.1875 . 8.490746193 . 54.81011295 . 117.8834217 . B 107 SER H . . . B 107 SER N 205 222 69389767.12 . 3299289 . 8.492745184 . 59.82468912 . 117.871391 . B 107 SER H B 107 SER CA B 107 SER N 184 200 261552555.5 . 13041101 . 7.673640363 . 58.18415569 . 114.3997218 . B 108 THR H B 108 THR CA B 108 THR N 183 199 55436655.75 . 2963720.25 . 7.676655973 . 59.82941552 . 114.4025023 . B 108 THR H . . . B 108 THR N 26 27 805908656 . 42847044 . 7.776608601 . 56.73862519 . 123.9807732 . 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 . . . . . . 51025 1 2 . . C 13 C . . . ppm . . . . . . 51025 1 3 . . N 15 N . . . ppm . . . . . . 51025 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 51025 _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 750.2940063 7.222143468 12.74607173 circular true true 2 ppm 13C 188.6940002 12.04451147 183.7752617 circular true false 3 ppm 15N 76.03500366 32.87959334 133.3397967 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_3 145 168 31557727.5 . 1280451.625 . 8.112756101 . 174.6372808 . 120.6911076 . A 1 MET H% . . . A 1 MET N 146 169 142284071.2 . 6475978 . 8.23220331 . 175.066036 . 122.1647506 . A 2 ASN H A 1 MET C A 2 ASN N 184 210 25557931.31 . 1044496.812 . 8.135858641 . 177.6929349 . 116.2655819 . A 4 TYR H A 3 PRO C A 4 TYR N 52 72 33333132.5 . 1406779.375 . 7.785055545 . 178.2561065 . 120.4799042 . A 5 ILE H A 4 TYR C A 5 ILE N 54 74 19411641.5 . 844841.75 . 6.937303526 . 178.0500396 . 118.7687279 . A 6 TYR H A 5 ILE C A 6 TYR N 55 75 28288654.88 . 1208995 . 7.663271583 . 177.9124686 . 119.5362788 . A 7 LEU H A 6 TYR C A 7 LEU N 56 76 31599219.12 . 1449266.5 . 8.564497009 . 178.5821124 . 105.664935 . A 8 GLY H A 7 LEU C A 8 GLY N 57 77 27199313.38 . 1167707.5 . 8.592727809 . 175.3880725 . 108.8612676 . A 9 GLY H A 8 GLY C A 9 GLY N 58 78 20997215.88 . 918733 . 8.66907843 . 173.9234729 . 125.8160366 . A 10 ALA H A 9 GLY C A 10 ALA N 148 171 33015319 . 1423522.25 . 8.892073851 . 179.2150344 . 122.7111311 . A 16 ILE H A 15 VAL C A 16 ILE N 149 172 27663423.31 . 1161633.875 . 8.839240936 . 178.2657233 . 109.2695917 . A 17 GLY H A 16 ILE C A 17 GLY N 150 173 23854188.25 . 1029976.188 . 8.524442759 . 174.450468 . 118.2456161 . A 18 THR H A 17 GLY C A 18 THR N 152 175 18059574.03 . 798501.25 . 7.642833535 . 178.3931151 . 118.0484517 . A 19 THR H A 18 THR C A 19 THR N 153 176 44450234 . 1962480.625 . 8.66727518 . 177.1774807 . 122.0498133 . A 20 LEU H A 19 THR C A 20 LEU N 154 177 31312867.81 . 1288517.125 . 8.272534941 . 178.6918451 . 121.6698721 . A 21 MET H A 20 LEU C A 21 MET N 59 79 58936090.12 . 2587564.5 . 7.615104404 . 181.783912 . 125.075438 . A 22 LYS H A 21 MET C A 22 LYS N 60 80 64212233.5 . 2867392.25 . 7.484243255 . 178.4240413 . 119.2258083 . A 23 PHE H A 22 LYS C A 23 PHE N 62 82 46694358.12 . 2051561.5 . 8.009996638 . 176.1765281 . 113.7578887 . A 24 SER H A 23 PHE C A 24 SER N 64 84 117250653 . 5297797 . 7.72125501 . 173.5217613 . 121.342523 . A 25 GLU H A 24 SER C A 25 GLU N 65 85 51468565.62 . 2274613.5 . 9.384950046 . 177.9366205 . 112.2181587 . A 26 GLY H A 25 GLU C A 26 GLY N 66 86 36771413.94 . 1510592.5 . 7.917428811 . 174.9211107 . 113.415649 . A 27 PHE H A 26 GLY C A 27 PHE N 44 62 16391372.38 . 700795.75 . 7.560541906 . 174.1705532 . 102.7173928 . A 28 THR H A 27 PHE C A 28 THR N 67 87 49926371.62 . 2135703 . 7.431075355 . 175.0720845 . 120.0089016 . A 29 ARG H A 28 THR C A 29 ARG N 68 88 27643694.62 . 1198198.5 . 9.095469417 . 178.2245686 . 131.3021797 . A 30 LEU H A 29 ARG C A 30 LEU N 25 34 139067807.5 . 6399178.5 . 9.325994078 . 177.3895361 . 119.3431918 . A 31 TRP H A 30 LEU C A 31 TRP N 69 89 42784303.12 . 1842202.375 . 7.461968742 . 179.5754432 . 116.0914865 . A 33 SER H A 32 PRO C A 33 SER N 70 90 25189017.75 . 1026395.75 . 8.384308857 . 174.9373819 . 122.2658256 . A 34 VAL H A 33 SER C A 34 VAL N 12 18 48978880.5 . 2025645.875 . 8.780655045 . 178.432536 . 104.9794991 . A 35 GLY H A 34 VAL C A 35 GLY N 71 91 61063756.38 . 2603817 . 7.539476934 . 175.0728104 . 119.3613358 . A 37 ILE H A 36 THR C A 37 ILE N 49 69 24664529.12 . 1036573.812 . 8.287933655 . 178.2084236 . 118.8770586 . A 38 ILE H A 37 ILE C A 38 ILE N 157 181 37602341.12 . 1561080.625 . 8.194791778 . 177.76565 . 116.6524857 . A 39 CYS H A 38 ILE C A 39 CYS N 158 182 44379145.88 . 1926284.875 . 8.514976029 . 177.4696585 . 119.2101085 . A 40 TYR H A 39 CYS C A 40 TYR N 33 51 10961458.72 . 483299.1875 . 8.712383575 . 178.4675243 . 113.1834315 . A 43 SER H A 42 ALA C A 43 SER N 11 17 28386362.81 . 1242752.25 . 8.099585839 . 176.1754668 . 117.3311862 . A 44 PHE H A 43 SER C A 44 PHE N 159 183 31126821.31 . 1325458.5 . 8.379139981 . 177.248479 . 119.9233448 . A 45 TRP H A 44 PHE C A 45 TRP N 160 184 19221405.25 . 843008.125 . 8.916524621 . 178.5099736 . 118.6774674 . A 46 LEU H A 45 TRP C A 46 LEU N 161 185 49607105.5 . 2187378.25 . 8.115839252 . 179.3847931 . 121.5984197 . A 48 ALA H A 47 LEU C A 48 ALA N 13 19 37016436.06 . 1626361.375 . 7.274505848 . 179.8589253 . 114.2436399 . A 49 GLN H A 48 ALA C A 49 GLN N 41 59 10912511.44 . 500687.0625 . 7.649986973 . 178.0624211 . 112.0425273 . A 50 THR H A 49 GLN C A 50 THR N 34 52 23884383.88 . 1031930 . 7.280413382 . 176.8285925 . 120.0547104 . A 51 LEU H A 50 THR C A 51 LEU N 164 188 41231587.62 . 1773848.375 . 7.21180722 . 177.2832952 . 118.9948532 . A 52 ALA H A 51 LEU C A 52 ALA N 165 189 27366069.88 . 1174025.375 . 7.70880261 . 177.5921937 . 113.7555313 . A 53 TYR H A 52 ALA C A 53 TYR N 166 190 47241340.25 . 2127043 . 7.827509502 . 175.0141485 . 119.6698379 . A 54 ILE H A 53 TYR C A 54 ILE N 72 92 90573582 . 4062937 . 8.242304923 . 177.7166819 . 118.4886125 . A 56 THR H A 55 PRO C A 56 THR N 73 93 44784132.38 . 1996587.875 . 8.780185432 . 175.7637044 . 107.3992782 . A 57 GLY H A 56 THR C A 57 GLY N 15 21 47298368.75 . 2036457.375 . 6.834820433 . 175.9939978 . 119.3949438 . A 58 ILE H A 57 GLY C A 58 ILE N 74 94 43963607.75 . 1898174.125 . 7.889598806 . 176.9432727 . 120.9937468 . A 59 ALA H A 58 ILE C A 59 ALA N 167 191 13003912.81 . 571908.0625 . 8.632095082 . 179.3533235 . 115.0155575 . A 60 TYR H . . . A 60 TYR N 168 193 21611076.44 . 945391.9375 . 8.751224368 . 175.0154369 . 120.7244324 . A 68 ILE H A 67 GLY C A 68 ILE N 169 194 37015995.31 . 1650802.875 . 7.397079581 . 179.0954531 . 119.673019 . A 69 VAL H A 68 ILE C A 69 VAL N 170 195 16440865.06 . 688828.8125 . 9.192980219 . 179.4670044 . 119.8388264 . A 71 ILE H A 70 LEU C A 71 ILE N 136 159 29897347.94 . 1248701.875 . 7.811962284 . 179.8402557 . 118.5552321 . A 72 SER H A 71 ILE C A 72 SER N 75 95 55605525.38 . 2397158.25 . 8.490089106 . 176.7621474 . 124.2369497 . A 73 LEU H A 72 SER C A 73 LEU N 171 196 74704861.75 . 3202480.75 . 8.718181358 . 178.5679898 . 119.1350027 . A 74 LEU H A 73 LEU C A 74 LEU N 76 96 43035780.25 . 1889171.75 . 8.240773932 . 179.1786782 . 115.3676676 . A 75 SER H A 74 LEU C A 75 SER N 39 57 46703767.12 . 2041303.25 . 7.861507306 . 177.1188007 . 125.6187441 . A 76 TRP H A 75 SER C A 76 TRP N 77 97 62886175.88 . 2830237.25 . 8.197916861 . 177.8771393 . 104.2407363 . A 77 GLY H A 76 TRP C A 77 GLY N 40 58 74301643.88 . 3322971.25 . 8.488191099 . 173.7046927 . 114.4072979 . A 78 PHE H A 77 GLY C A 78 PHE N 80 100 66420195.75 . 2989923.75 . 7.509269778 . 176.5691607 . 109.204495 . A 80 GLY H A 79 PHE C A 80 GLY N 81 101 73923552.25 . 3205977.75 . 7.595862418 . 175.0402352 . 119.4164312 . A 81 GLN H A 80 GLY C A 81 GLN N 82 102 123900557.2 . 5398500 . 7.844367849 . 174.1770122 . 126.2468986 . A 82 ARG H A 81 GLN C A 82 ARG N 47 65 56531699.75 . 2440762.25 . 6.735986095 . 175.3240285 . 123.0069538 . A 83 LEU H A 82 ARG C A 83 LEU N 156 180 144400665 . 6469415.5 . 7.482334673 . 174.8263884 . 119.1268691 . A 84 ASP H A 83 LEU C A 84 ASP N 172 197 256911839.5 . 11804564 . 8.748349372 . 175.3563622 . 118.3634024 . A 85 LEU H A 84 ASP C A 85 LEU N 4 8 95231892.75 . 4096076 . 7.537963745 . 177.8982883 . 117.5147018 . A 87 ALA H A 86 PRO C A 87 ALA N 83 103 68128253 . 2992888.25 . 8.214345682 . 179.0842561 . 118.2212778 . A 88 ILE H A 87 ALA C A 88 ILE N 84 104 59199883.12 . 2677343 . 8.783764081 . 178.3094305 . 119.3104921 . A 89 ILE H A 88 ILE C A 89 ILE N 85 105 70808121.75 . 3075965.5 . 8.812842128 . 178.4338114 . 107.5342103 . A 90 GLY H A 89 ILE C A 90 GLY N 86 106 63596721.62 . 2855170.25 . 8.656047612 . 175.756765 . 120.7646664 . A 91 MET H A 90 GLY C A 91 MET N 87 107 63836343.75 . 2870416 . 8.577304804 . 178.4740442 . 120.1703642 . A 92 MET H A 91 MET C A 92 MET N 173 198 14216604.41 . 643768.125 . 8.232239503 . 178.2183134 . 120.4905298 . A 93 LEU H A 92 MET C A 93 LEU N 88 108 19245013.12 . 877331.25 . 8.798270562 . 176.4022104 . 119.8103995 . A 96 ALA H A 95 CYS C A 96 ALA N 89 109 33675053.81 . 1485584.125 . 8.532597169 . 179.0486162 . 105.5388342 . A 97 GLY H A 96 ALA C A 97 GLY N 90 110 37761667.44 . 1644581.75 . 8.353333417 . 175.1083842 . 120.9236305 . A 98 VAL H A 97 GLY C A 98 VAL N 174 199 45849101.12 . 2054609 . 8.001569678 . 177.8078822 . 118.047664 . A 101 ILE H A 100 ILE C A 101 ILE N 91 111 17529015.75 . 718038.75 . 7.549425997 . 176.7847911 . 114.4147884 . A 102 ASN H A 101 ILE C A 102 ASN N 2 5 22633852.19 . 1000321.438 . 8.330629938 . 175.9059709 . 114.923193 . A 103 LEU H A 102 ASN C A 103 LEU N 92 112 37143193.38 . 1602097.125 . 7.677125368 . 177.5690885 . 114.7494208 . A 104 LEU H A 103 LEU C A 104 LEU N 93 113 94682729 . 4247700 . 7.128949678 . 176.6831508 . 112.322048 . A 105 SER H A 104 LEU C A 105 SER N 26 35 55846298.12 . 2443877 . 9.437838535 . 175.5890141 . 127.3739675 . A 106 ARG H A 105 SER C A 106 ARG N 94 114 80314403.75 . 3587851.5 . 8.52998361 . 176.7398561 . 117.3632166 . A 107 SER H A 106 ARG C A 107 SER N 95 115 291401875 . 13341795 . 7.691667609 . 174.0308029 . 116.9608135 . A 108 THR H A 107 SER C A 108 THR N 96 116 715641994 . 34427832 . 7.857008295 . 175.6466721 . 123.8492535 . A 110 HIS H A 109 PRO C A 110 HIS N 113 134 170501297 . 7653147.5 . 8.384105751 . 174.8640922 . 122.5774109 . B 2 ASN H B 1 MET C B 2 ASN N 97 117 44271806.5 . 1955407.125 . 8.331346223 . 178.0175407 . 116.4194141 . B 4 TYR H B 3 PRO C B 4 TYR N 98 119 28130946.44 . 1146098.5 . 7.778004517 . 178.3873418 . 121.1210309 . B 5 ILE H B 4 TYR C B 5 ILE N 99 120 36014645.38 . 1589637.75 . 6.834845794 . 178.0265303 . 118.7861438 . B 6 TYR H B 5 ILE C B 6 TYR N 100 121 24020007.75 . 985058.4375 . 7.848627224 . 178.0363727 . 120.2480825 . B 7 LEU H B 6 TYR C B 7 LEU N 21 30 8875942.516 . 395787.6875 . 7.857449367 . 178.5081513 . 120.0973958 . B 7 LEU H B 7 LEU C B 7 LEU N 101 122 40844174.38 . 1742759.75 . 8.716844444 . 178.6724114 . 106.1858815 . B 8 GLY H B 7 LEU C B 8 GLY N 102 123 43176417 . 1922698.75 . 8.661279771 . 175.519974 . 109.2548053 . B 9 GLY H B 8 GLY C B 9 GLY N 103 124 42906582 . 1878803.75 . 8.794788182 . 174.15084 . 125.2637675 . B 10 ALA H B 9 GLY C B 10 ALA N 7 12 14854791.72 . 655371.75 . 8.439387621 . 182.0835916 . 122.0424219 . B 11 ILE H B 10 ALA C B 11 ILE N 176 201 31060301.19 . 1294627.25 . 8.361999121 . 177.2669844 . 120.1390856 . B 12 LEU H B 11 ILE C B 12 LEU N 178 204 63028760 . 2481180.25 . 8.686340617 . 178.4013377 . 119.1120072 . B 13 ALA H B 12 LEU C B 13 ALA N 179 205 33918508 . 1500944.625 . 7.865221803 . 179.0265487 . 119.4863528 . B 14 GLU H B 13 ALA C B 14 GLU N 180 206 21904729.12 . 989513.125 . 8.571505487 . 178.3420529 . 121.4764805 . B 15 VAL H B 14 GLU C B 15 VAL N 181 207 23905918.5 . 1017979.375 . 8.621230965 . 179.4903917 . 122.1787358 . B 16 ILE H B 15 VAL C B 16 ILE N 147 170 44875053.62 . 2020972.375 . 8.586721443 . 177.9844555 . 108.5865121 . B 17 GLY H B 16 ILE C B 17 GLY N 104 125 64151414.88 . 2775468 . 7.745507811 . 181.3490005 . 122.8651238 . B 22 LYS H B 21 MET C B 22 LYS N 19 26 87453970.75 . 3945209.5 . 7.608668628 . 178.3433151 . 117.9162068 . B 23 PHE H B 22 LYS C B 23 PHE N 105 126 66629674.38 . 2993336.25 . 7.922240901 . 175.6571327 . 115.1533488 . B 24 SER H B 23 PHE C B 24 SER N 106 127 138710677.8 . 6269137 . 8.08911406 . 173.7090033 . 122.1272882 . B 25 GLU H B 24 SER C B 25 GLU N 107 128 67702165.62 . 3002213 . 9.168678574 . 178.0757661 . 113.0584418 . B 26 GLY H B 25 GLU C B 26 GLY N 42 60 70256352.5 . 3099030.25 . 7.915228841 . 174.5911151 . 113.7175061 . B 27 PHE H B 26 GLY C B 27 PHE N 108 129 17829766.44 . 786026 . 7.587257239 . 173.784076 . 102.6107782 . B 28 THR H B 27 PHE C B 28 THR N 109 130 66389211.25 . 2984703.75 . 7.584197145 . 175.4015863 . 120.8871273 . B 29 ARG H B 28 THR C B 29 ARG N 110 131 22795677.38 . 1011717.938 . 8.954278963 . 177.8797159 . 131.0676619 . B 30 LEU H B 29 ARG C B 30 LEU N 6 11 126776453.2 . 5876318.5 . 9.183646722 . 177.4853852 . 118.7244782 . B 31 TRP H B 30 LEU C B 31 TRP N 111 132 41292733.62 . 1801837.625 . 7.286988991 . 179.1018479 . 115.518056 . B 33 SER H B 32 PRO C B 33 SER N 112 133 113969718.8 . 4954437 . 8.393366668 . 175.137106 . 121.9376616 . B 34 VAL H B 33 SER C B 34 VAL N 114 136 68825774 . 2951624.25 . 8.777525114 . 178.525728 . 105.514203 . B 35 GLY H B 34 VAL C B 35 GLY N 115 137 41894900.88 . 1824955 . 8.310535283 . 174.6493453 . 121.2140061 . B 36 THR H B 35 GLY C B 36 THR N 116 138 65950569.25 . 2853025.5 . 7.485774051 . 175.2527084 . 119.2442288 . B 37 ILE H B 36 THR C B 37 ILE N 37 55 57290260.12 . 2448547 . 8.359393206 . 178.3421232 . 119.3926923 . B 38 ILE H B 37 ILE C B 38 ILE N 29 46 37283738 . 1532512.375 . 8.253305554 . 177.7646491 . 116.8772389 . B 39 CYS H B 38 ILE C B 39 CYS N 185 211 39106592.88 . 1719193.875 . 8.580274028 . 177.6182848 . 119.128918 . B 40 TYR H B 39 CYS C B 40 TYR N 30 47 28978924.12 . 1303765.625 . 8.548066059 . 178.2936746 . 117.8940436 . B 41 CYS H B 40 TYR C B 41 CYS N 22 31 62850000.62 . 2775824.25 . 8.326704851 . 176.5193173 . 120.0329194 . B 42 ALA H B 41 CYS C B 42 ALA N 50 70 36302489.12 . 1567642.625 . 8.47967445 . 178.5340749 . 112.4024894 . B 43 SER H B 42 ALA C B 43 SER N 182 208 43538936.12 . 1916688.875 . 8.145084499 . 176.6392447 . 116.2744475 . B 44 PHE H B 43 SER C B 44 PHE N 186 212 52349534.38 . 2320020.5 . 8.431064277 . 177.9225105 . 120.8352835 . B 45 TRP H B 44 PHE C B 45 TRP N 177 202 34587211.12 . 1418122.5 . 8.683122258 . 178.8088002 . 119.1676927 . B 46 LEU H B 45 TRP C B 46 LEU N 187 213 21590441.88 . 894680.5625 . 8.646397359 . 179.3672633 . 121.7718318 . B 47 LEU H B 46 LEU C B 47 LEU N 5 9 17948744.06 . 763269.25 . 8.721398673 . 180.2404388 . 121.096829 . B 48 ALA H B 47 LEU C B 48 ALA N 188 214 45948151.5 . 2046057 . 7.310893279 . 180.7222994 . 114.8717826 . B 49 GLN H B 48 ALA C B 49 GLN N 51 71 41240720.62 . 1746078.5 . 6.863918339 . 177.1729701 . 117.9745452 . B 51 LEU H B 50 THR C B 51 LEU N 48 67 57823757.5 . 2568525.5 . 7.041812174 . 176.8284154 . 120.1711859 . B 52 ALA H B 51 LEU C B 52 ALA N 189 215 31923703.5 . 1382224.375 . 7.53742454 . 177.2562368 . 113.1946688 . B 53 TYR H B 52 ALA C B 53 TYR N 10 16 51947100.38 . 2312163.25 . 7.80660337 . 174.4976044 . 119.3862004 . B 54 ILE H B 53 TYR C B 54 ILE N 117 139 25977118.5 . 1175948.5 . 9.084163833 . 176.9649444 . 123.970123 . B 56 THR H B 55 PRO C B 56 THR N 118 140 28360335.38 . 1214053.875 . 9.991564424 . 176.1070474 . 106.8957916 . B 57 GLY H B 56 THR C B 57 GLY N 119 141 53845969.75 . 2333973.5 . 6.490312395 . 175.2917386 . 118.1164811 . B 58 ILE H B 57 GLY C B 58 ILE N 155 178 47225390.25 . 2054267.25 . 8.290203023 . 176.7848537 . 121.9603091 . B 59 ALA H B 58 ILE C B 59 ALA N 16 22 22621772.94 . 972396.3125 . 8.408206358 . 178.649928 . 115.8748961 . B 60 TYR H B 59 ALA C B 60 TYR N 191 217 42548409.38 . 1854882.25 . 8.110927828 . 176.6522393 . 118.6315146 . B 61 ALA H B 60 TYR C B 61 ALA N 196 222 41464412.25 . 1799578.25 . 8.541770849 . 179.8116519 . 117.0172812 . B 62 ILE H B 61 ALA C B 62 ILE N 197 223 23760321.75 . 998970.1875 . 8.425462221 . 176.7928821 . 122.186821 . B 63 TRP H B 62 ILE C B 63 TRP N 192 218 21277570.12 . 927791.875 . 9.096266185 . 175.0714375 . 120.4458968 . B 66 VAL H B 65 GLY C B 66 VAL N 194 220 16329996.81 . 701704.1875 . 7.260883544 . 177.979673 . 107.2406608 . B 67 GLY H B 66 VAL C B 67 GLY N 195 221 20850746.56 . 926394.6875 . 7.69925496 . 178.8958206 . 122.7479258 . B 69 VAL H B 68 ILE C B 69 VAL N 36 54 71054478 . 3152675 . 8.63346437 . 179.1115654 . 119.2762469 . B 71 ILE H B 70 LEU C B 71 ILE N 131 153 28300987.25 . 1252511 . 8.029980561 . 178.8052683 . 119.770697 . B 72 SER H B 71 ILE C B 72 SER N 38 56 74534402.75 . 3248549.25 . 8.205760435 . 176.5092534 . 121.227443 . B 73 LEU H B 72 SER C B 73 LEU N 163 187 69431699.25 . 3072159.75 . 8.733046183 . 179.5241893 . 120.2019676 . B 74 LEU H B 73 LEU C B 74 LEU N 120 142 62099321.25 . 2764190.25 . 8.548626723 . 179.4170186 . 117.0728678 . B 75 SER H B 74 LEU C B 75 SER N 17 24 22724899.41 . 878630.25 . 8.548298266 . 179.4233559 . 117.5080994 . B 75 SER H B 74 LEU C B 75 SER N 43 61 77262506.25 . 3375447.25 . 7.886655442 . 176.6878465 . 124.4865212 . B 76 TRP H B 75 SER C B 76 TRP N 121 143 66335308.12 . 3051534.75 . 8.754658295 . 177.9985604 . 105.4867356 . B 77 GLY H B 76 TRP C B 77 GLY N 32 49 59172348.62 . 2661112 . 8.22040002 . 173.5679835 . 113.4379633 . B 78 PHE H B 77 GLY C B 78 PHE N 24 33 59319120 . 2648455.5 . 7.208138346 . 176.1184331 . 114.2143842 . B 79 PHE H B 78 PHE C B 79 PHE N 122 144 106755223.5 . 4827992 . 7.94982319 . 176.9619905 . 109.0313793 . B 80 GLY H B 79 PHE C B 80 GLY N 53 73 185733990 . 8436394 . 7.78113017 . 174.63596 . 120.6496002 . B 81 GLN H B 80 GLY C B 81 GLN N 123 145 339306309 . 16341162 . 8.278302931 . 174.9993636 . 124.1206106 . B 82 ARG H B 81 GLN C B 82 ARG N 124 146 297073289 . 13955984 . 8.104163254 . 176.6189833 . 124.3534673 . B 83 LEU H B 82 ARG C B 83 LEU N 31 48 178873614.5 . 8106727 . 7.451772698 . 174.6176811 . 120.4280846 . B 84 ASP H B 83 LEU C B 84 ASP N 198 224 187763036.5 . 7703186 . 8.754498247 . 175.3399356 . 118.8680216 . B 85 LEU H B 84 ASP C B 85 LEU N 3 7 95857071.75 . 4019710.25 . 7.524249803 . 177.6489439 . 117.8165588 . B 87 ALA H B 86 PRO C B 87 ALA N 125 147 62198312.88 . 2819760.75 . 7.960442804 . 179.3798572 . 118.0489201 . B 88 ILE H B 87 ALA C B 88 ILE N 126 148 62983367.38 . 2708570.25 . 8.680492519 . 178.325647 . 119.6209578 . B 89 ILE H B 88 ILE C B 89 ILE N 127 149 61879788.75 . 2719358.5 . 8.838180781 . 178.4420632 . 107.5759294 . B 90 GLY H B 89 ILE C B 90 GLY N 199 225 68150031.5 . 3111846.25 . 8.553632006 . 175.5371516 . 119.8106909 . B 91 MET H B 90 GLY C B 91 MET N 45 63 74054731.25 . 3251381.75 . 8.430345821 . 178.4872418 . 119.5502726 . B 92 MET H B 91 MET C B 92 MET N 200 226 17385291.06 . 765633.3125 . 8.284244558 . 177.9662823 . 119.578124 . B 93 LEU H B 92 MET C B 93 LEU N 183 209 37914886.5 . 1608562.75 . 8.155335504 . 177.7831232 . 116.3819704 . B 95 CYS H B 94 ILE C B 95 CYS N 128 150 22511095.44 . 1013082.625 . 8.625432607 . 176.2329731 . 120.276719 . B 96 ALA H B 95 CYS C B 96 ALA N 129 151 34729690.69 . 1623955.625 . 8.462111374 . 178.8076467 . 105.7712213 . B 97 GLY H B 96 ALA C B 97 GLY N 130 152 39267195.12 . 1712025 . 8.239891956 . 174.9756778 . 120.2939966 . B 98 VAL H B 97 GLY C B 98 VAL N 132 154 28724126.19 . 1281267.625 . 8.062136243 . 177.7388587 . 119.7456942 . B 99 LEU H B 98 VAL C B 99 LEU N 134 156 35358190.59 . 1397637.125 . 8.41830736 . 178.3463733 . 119.2143998 . B 100 ILE H B 99 LEU C B 100 ILE N 135 158 56616302 . 2661821.5 . 7.817048312 . 177.7670823 . 118.5541208 . B 101 ILE H B 100 ILE C B 101 ILE N 137 160 64812127.12 . 2894584.5 . 8.126830405 . 177.5874657 . 115.2226285 . B 102 ASN H B 101 ILE C B 102 ASN N 138 161 60375019.25 . 2716249.25 . 8.478374181 . 176.5296319 . 114.6274335 . B 103 LEU H B 102 ASN C B 103 LEU N 139 162 42371735.38 . 1863867.125 . 7.795259692 . 178.3427202 . 114.2175081 . B 104 LEU H B 103 LEU C B 104 LEU N 140 163 69940527.38 . 3121844.25 . 7.539958622 . 177.128305 . 111.9781772 . B 105 SER H B 104 LEU C B 105 SER N 141 164 53907525.38 . 2359004.25 . 10.07130065 . 176.3252446 . 129.2578348 . B 106 ARG H B 105 SER C B 106 ARG N 142 165 52481068.88 . 2275870.75 . 8.481363064 . 177.1098779 . 117.760633 . B 107 SER H B 106 ARG C B 107 SER N 23 32 229445187.5 . 10439789 . 7.672969868 . 173.4262455 . 114.3022846 . B 108 THR H B 107 SER C B 108 THR N 144 167 1018312302 . 51236820 . 7.770631806 . 175.7002919 . 123.8434699 . 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 . . . . . . 51025 2 2 . . C 13 C . . . ppm . . . . . . 51025 2 3 . . N 15 N . . . ppm . . . . . . 51025 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 51025 _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 750.2940063 7.019197634 12.55959882 circular true true 2 ppm 13C 188.6710052 28.64989656 70.85794923 circular true false 3 ppm 15N 76.03500366 32.87959334 133.3097994 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 91 102 28012806.12 . 1166281.75 . 8.124707431 . 55.5217636 . 120.6662149 . A 1 MET H% . . . A 1 MET N 107 120 142647893.8 . 6813578 . 8.238978725 . 54.71740352 . 122.1372768 . A 2 ASN H A 1 MET CA A 2 ASN N 199 221 20192333.97 . 1066830.75 . 8.129315303 . 64.37363417 . 116.2973163 . A 4 TYR H A 3 PRO CA A 4 TYR N 148 163 19343980.38 . 873784 . 7.786126795 . 61.10620113 . 120.4208348 . A 5 ILE H A 4 TYR CA A 5 ILE N 86 95 20061423.5 . 866574.75 . 6.952688098 . 64.25085134 . 118.7395936 . A 6 TYR H A 5 ILE CA A 6 TYR N 144 159 20211049.25 . 971193.6875 . 7.671549395 . 60.84868718 . 119.5363477 . A 7 LEU H A 6 TYR CA A 7 LEU N 167 184 32769360.31 . 1579687 . 8.571194616 . 57.1970801 . 105.6218547 . A 8 GLY H A 7 LEU CA A 8 GLY N 151 166 21963711.12 . 1080807.875 . 8.596340223 . 47.11348997 . 108.7767482 . A 9 GLY H A 8 GLY CA A 9 GLY N 16 17 19234254.81 . 832696.5 . 8.68162967 . 47.49308584 . 125.7327007 . A 10 ALA H A 9 GLY CA A 10 ALA N 39 42 18086615.97 . 900431.8125 . 8.903841479 . 65.49406027 . 122.6897664 . A 16 ILE H A 15 VAL CA A 16 ILE N 59 66 18097743.09 . 810348.5 . 8.85315258 . 64.52765107 . 109.2529476 . A 17 GLY H A 16 ILE CA A 17 GLY N 136 150 16768730 . 715363.6875 . 8.537940147 . 47.15711116 . 118.3021591 . A 18 THR H . . . A 18 THR N 194 216 20171989.78 . 853956.5 . 7.640009977 . 66.06913962 . 118.0578102 . A 19 THR H A 18 THR CA A 19 THR N 62 69 29638230.25 . 1323980.5 . 8.67852646 . 67.07892609 . 122.1666819 . A 20 LEU H A 19 THR CA A 20 LEU N 193 215 32463713.06 . 1344475.5 . 8.265275233 . 57.79742941 . 121.5393168 . A 21 MET H A 20 LEU CA A 21 MET N 157 173 51609602.62 . 2590483.25 . 7.621787988 . 59.25104801 . 125.0378005 . A 22 LYS H A 21 MET CA A 22 LYS N 32 34 44252498.5 . 1997323.75 . 7.490452889 . 59.52478304 . 119.1701454 . A 23 PHE H A 22 LYS CA A 23 PHE N 60 67 29019457.5 . 1353236.625 . 8.018521015 . 60.05747064 . 113.6741725 . A 24 SER H A 23 PHE CA A 24 SER N 42 45 97954575.5 . 4707107.5 . 7.727801913 . 60.52693886 . 121.3120937 . A 25 GLU H A 24 SER CA A 25 GLU N 103 116 42383661.62 . 1933680.875 . 9.393931789 . 55.92877656 . 112.1694907 . A 26 GLY H A 25 GLU CA A 26 GLY N 30 32 23283674.75 . 1031554.188 . 7.928402588 . 45.92848161 . 113.2501958 . A 27 PHE H A 26 GLY CA A 27 PHE N 85 94 11047697.34 . 613301.1875 . 7.599500399 . 59.76573277 . 102.6233169 . A 28 THR H A 27 PHE CA A 28 THR N 178 196 40731357.88 . 1937232.5 . 7.434318208 . 62.02413496 . 119.9749138 . A 29 ARG H A 28 THR CA A 29 ARG N 56 60 22377598.56 . 1080171.125 . 9.095430811 . 53.99362472 . 131.2896878 . A 30 LEU H A 29 ARG CA A 30 LEU N 156 172 112825867.5 . 5527946.5 . 9.332970926 . 59.91945179 . 119.3175761 . A 31 TRP H A 30 LEU CA A 31 TRP N 104 117 35694663.56 . 1656359.875 . 7.470978664 . 65.18890449 . 116.0038977 . A 33 SER H . . . A 33 SER N 80 88 43358435.62 . 1915526.125 . 8.401428277 . 63.87149755 . 122.1322673 . A 34 VAL H A 33 SER CA A 34 VAL N 25 27 45334841.56 . 1988073.5 . 8.793832276 . 66.52526194 . 105.1475563 . A 35 GLY H A 34 VAL CA A 35 GLY N 47 50 29312268.88 . 1295103.625 . 8.275620812 . 47.80526764 . 121.0516389 . A 36 THR H A 35 GLY CA A 36 THR N 182 202 12483813.25 . 572597.25 . 7.545038594 . 68.34513288 . 119.4555202 . A 37 ILE H A 36 THR CA A 37 ILE N 4 4 20091858.25 . 907105.8125 . 8.296440264 . 65.20969494 . 118.9238171 . A 38 ILE H A 37 ILE CA A 38 ILE N 176 194 24492336.12 . 1100301 . 8.205909223 . 65.60286623 . 116.6100954 . A 39 CYS H A 38 ILE CA A 39 CYS N 100 113 34648691.69 . 1594838.5 . 8.524425207 . 65.36582304 . 119.2285522 . A 40 TYR H A 39 CYS CA A 40 TYR N 10 11 23729275.06 . 1126553.25 . 8.105602187 . 62.19550061 . 117.2139064 . A 44 PHE H A 43 SER CA A 44 PHE N 186 207 21849833.56 . 1083262.25 . 8.393377232 . 60.78236528 . 119.7969319 . A 45 TRP H A 44 PHE CA A 45 TRP N 46 49 17000649.78 . 773646.1875 . 8.926302185 . 62.14191691 . 118.6825954 . A 46 LEU H A 45 TRP CA A 46 LEU N 94 105 41390346.25 . 1847431.75 . 8.119346871 . 57.03733651 . 121.5870903 . A 48 ALA H B 47 LEU CA A 48 ALA N 20 21 29640253 . 1342679.875 . 7.287774 . 54.68801219 . 114.2860946 . A 49 GLN H A 48 ALA CA A 49 GLN N 153 168 19729921.94 . 878287.1875 . 7.288946981 . 65.65177476 . 120.104802 . A 51 LEU H A 50 THR CA A 51 LEU N 58 64 39519573.56 . 1797741.625 . 7.21611585 . 56.04115667 . 118.9613306 . A 52 ALA H A 51 LEU CA A 52 ALA N 161 177 29740310.06 . 1428085.75 . 7.723035505 . 52.82177268 . 113.8315503 . A 53 TYR H A 52 ALA CA A 53 TYR N 28 30 58108857.88 . 2608182 . 7.835230251 . 58.20961801 . 119.6315923 . A 54 ILE H A 53 TYR CA A 54 ILE N 141 156 74395031.5 . 3506512.5 . 8.249087176 . 62.67870141 . 118.4322941 . A 56 THR H A 55 PRO CA A 56 THR N 6 7 29592250.12 . 1279676.5 . 8.78975341 . 65.88676215 . 107.3528881 . A 57 GLY H A 56 THR CA A 57 GLY N 142 157 37507413.62 . 1785557.75 . 6.841949535 . 47.21404396 . 119.3482762 . A 58 ILE H A 57 GLY CA A 58 ILE N 111 124 32938214.94 . 1498318 . 7.895472216 . 64.18878619 . 120.9414012 . A 59 ALA H A 58 ILE CA A 59 ALA N 189 211 9107925.422 . 494751.5625 . 8.631048256 . 55.24431253 . 115.1060285 . A 60 TYR H A 59 ALA CA A 60 TYR N 187 209 13309301.34 . 596999.5 . 8.768944915 . 47.12297684 . 120.6948598 . A 68 ILE H . . . A 68 ILE N 57 61 28920383.62 . 1413229.25 . 7.402473542 . 66.26751429 . 119.6623013 . A 69 VAL H A 68 ILE CA A 69 VAL N 138 152 13988985.75 . 693295.5625 . 9.210034614 . 57.7693221 . 119.8527972 . A 71 ILE H . . . A 71 ILE N 180 198 52819835 . 2251097.5 . 7.806907837 . 65.6101449 . 118.4924403 . A 72 SER H A 71 ILE CA A 72 SER N 2 2 35318262.38 . 1640162.875 . 8.496964619 . 63.05925518 . 124.2087713 . A 73 LEU H A 72 SER CA A 73 LEU N 71 78 61655726.88 . 2786602.5 . 8.724261974 . 58.1320566 . 119.0848195 . A 74 LEU H A 73 LEU CA A 74 LEU N 98 111 38392756.5 . 1687960.75 . 8.246254267 . 58.00578397 . 115.3642095 . A 75 SER H . . . A 75 SER N 172 189 40172931.25 . 1896299.5 . 7.865309301 . 62.82473627 . 125.5273482 . A 76 TRP H A 75 SER CA A 76 TRP N 89 99 49936194.5 . 2349987.75 . 8.20445775 . 59.25530132 . 104.2097006 . A 77 GLY H A 76 TRP CA A 77 GLY N 113 126 67717704.12 . 3316895.5 . 8.494085657 . 47.00544207 . 114.3570943 . A 78 PHE H A 77 GLY CA A 78 PHE N 18 19 43099510.75 . 1931240.25 . 6.866336106 . 58.87157462 . 112.2841441 . A 79 PHE H A 78 PHE CA A 79 PHE N 33 35 55581843.88 . 2707031.75 . 7.515418197 . 55.17998861 . 109.2220177 . A 80 GLY H A 79 PHE CA A 80 GLY N 152 167 56310402.12 . 2632176.5 . 7.606323591 . 46.32434663 . 119.4213011 . A 81 GLN H A 80 GLY CA A 81 GLN N 162 178 102289255.5 . 4779443.5 . 7.853224418 . 55.43563044 . 126.24799 . A 82 ARG H A 81 GLN CA A 82 ARG N 88 98 53501732.12 . 2421939.25 . 6.743529004 . 55.28102107 . 122.9574408 . A 83 LEU H A 82 ARG CA A 83 LEU N 31 33 107841235.5 . 5112728 . 7.488989771 . 52.90254547 . 119.0981479 . A 84 ASP H A 83 LEU CA A 84 ASP N 74 81 232347928 . 11278986 . 8.75476895 . 50.91495692 . 118.6564813 . A 85 LEU H A 84 ASP CA A 85 LEU N 11 12 107845913.8 . 4911828 . 7.545790201 . 66.15346503 . 117.4302319 . A 87 ALA H A 86 PRO CA A 87 ALA N 38 41 55257953.25 . 2554031.5 . 8.219731777 . 55.364933 . 118.1995545 . A 88 ILE H A 87 ALA CA A 88 ILE N 72 79 42844534 . 1973504.25 . 8.79003285 . 65.1202111 . 119.285629 . A 89 ILE H A 88 ILE CA A 89 ILE N 7 8 64818220.88 . 2762300.25 . 8.822356506 . 64.31407374 . 107.4954476 . A 90 GLY H A 89 ILE CA A 90 GLY N 116 129 53863991.62 . 2660414 . 8.663587978 . 47.56874149 . 120.7447002 . A 91 MET H A 90 GLY CA A 91 MET N 23 24 58159384.38 . 2788255.75 . 8.583812957 . 59.76364766 . 120.1502414 . A 92 MET H A 91 MET CA A 92 MET N 164 180 14876369.41 . 713613.75 . 8.239445507 . 59.17283493 . 120.2848212 . A 93 LEU H A 92 MET CA A 93 LEU N 135 149 16753277.97 . 795236.9375 . 8.804756861 . 64.01447525 . 119.8059289 . A 96 ALA H . . . A 96 ALA N 5 6 24622652.62 . 1192558.875 . 8.536851588 . 54.92658421 . 105.5245204 . A 97 GLY H A 96 ALA CA A 97 GLY N 44 47 29734912 . 1472914.75 . 8.362672753 . 48.40405915 . 120.8602841 . A 98 VAL H A 97 GLY CA A 98 VAL N 37 40 36279021.88 . 1728181 . 8.007483098 . 65.81656771 . 118.0339528 . A 101 ILE H A 101 ILE CA A 101 ILE N 3 3 14626808.28 . 690398.125 . 7.56049623 . 65.7258752 . 114.3482552 . A 102 ASN H A 101 ILE CA A 102 ASN N 179 197 17932882.22 . 833617.6875 . 8.342469236 . 56.44656339 . 114.986909 . A 103 LEU H A 102 ASN CA A 103 LEU N 110 123 24084222.44 . 1102406 . 7.688256666 . 55.84698928 . 114.7077612 . A 104 LEU H A 103 LEU CA A 104 LEU N 106 119 89411361.25 . 4261576.5 . 7.137275 . 54.3985356 . 112.2781436 . A 105 SER H A 104 LEU CA A 105 SER N 160 176 52546808.12 . 2470232.25 . 9.44496877 . 57.52899584 . 127.3511107 . A 106 ARG H A 105 SER CA A 106 ARG N 177 195 87602388.75 . 4017874.25 . 8.537633054 . 55.53744545 . 117.3475625 . A 107 SER H A 106 ARG CA A 107 SER N 22 23 408081057 . 19436294 . 7.69886519 . 58.45809206 . 116.9506386 . A 108 THR H A 107 SER CA A 108 THR N 15 16 1188441670 . 59649560 . 7.862523627 . 63.03917608 . 123.8351035 . A 110 HIS H . . . A 110 HIS N 90 100 25764410.25 . 1099693.875 . 8.11132516 . 55.57387464 . 120.6209449 . B 1 MET H% . . . B 1 MET N 97 110 169450232.5 . 8399653 . 8.391228455 . 54.71879684 . 122.6112261 . B 2 ASN H B 1 MET CA B 2 ASN N 173 190 46901614.25 . 2222139.5 . 8.334192912 . 64.20821986 . 116.4076005 . B 4 TYR H B 3 PRO CA B 4 TYR N 40 43 23513941.25 . 1153784.125 . 7.789266763 . 61.62409781 . 120.9863097 . B 5 ILE H B 4 TYR CA B 5 ILE N 63 70 32085408.06 . 1429917.25 . 6.839168997 . 64.32922208 . 118.6626526 . B 6 TYR H B 5 ILE CA B 6 TYR N 132 146 22438642.56 . 1064875.125 . 7.855415173 . 61.31421529 . 120.1870394 . B 7 LEU H B 6 TYR CA B 7 LEU N 137 151 32195563.12 . 1583603.75 . 8.721216132 . 57.43836984 . 106.1495863 . B 8 GLY H B 7 LEU CA B 8 GLY N 155 171 30311315.69 . 1472397.125 . 8.66840735 . 47.19808445 . 109.208953 . B 9 GLY H B 8 GLY CA B 9 GLY N 17 18 36790748.25 . 1729061.25 . 8.800928495 . 47.60666641 . 125.2193745 . B 10 ALA H B 9 GLY CA B 10 ALA N 79 87 18528934.81 . 931702.875 . 8.444522245 . 55.28879062 . 122.1391779 . B 11 ILE H B 10 ALA CA B 11 ILE N 185 206 15911300.31 . 708829.9375 . 8.352339089 . 64.04213806 . 120.0772843 . B 12 LEU H B 11 ILE CA B 12 LEU N 190 212 32382361.94 . 1368658.375 . 8.686350709 . 58.08014063 . 118.9654881 . B 13 ALA H B 12 LEU CA B 13 ALA N 34 37 22236409.19 . 1003661.562 . 7.875836322 . 55.42590406 . 119.4264198 . B 14 GLU H B 13 ALA CA B 14 GLU N 191 213 11298557.45 . 537157.25 . 8.592333907 . 59.73509118 . 121.5999514 . B 15 VAL H B 14 GLU CA B 15 VAL N 69 76 13425792.09 . 597501.3125 . 8.644381805 . 66.43228349 . 122.2684554 . B 16 ILE H B 15 VAL CA B 16 ILE N 150 165 34703202.69 . 1666910.875 . 8.593434582 . 65.15043962 . 108.594894 . B 17 GLY H B 16 ILE CA B 17 GLY N 43 46 15750433.22 . 739799.8125 . 8.382075609 . 67.75877252 . 120.9543417 . B 20 LEU H B 19 THR CA B 20 LEU N 49 52 42420842.5 . 1857678.625 . 8.292063109 . 57.87840535 . 121.4250682 . B 21 MET H B 20 LEU CA B 21 MET N 115 128 56176790.62 . 2642219.75 . 7.756772907 . 59.20717162 . 122.8063978 . B 22 LYS H B 21 MET CA B 22 LYS N 169 186 79566248.25 . 3828989 . 7.614930667 . 58.654342 . 117.8885093 . B 23 PHE H B 22 LYS CA B 23 PHE N 35 38 54898373.75 . 2535817 . 7.931073401 . 58.70862196 . 115.1208626 . B 24 SER H B 23 PHE CA B 24 SER N 96 107 126749173 . 5949314 . 8.096730555 . 60.10195913 . 122.0905511 . B 25 GLU H B 24 SER CA B 25 GLU N 21 22 61823530.25 . 2947206.75 . 9.178491139 . 55.87350665 . 113.0742656 . B 26 GLY H B 25 GLU CA B 26 GLY N 29 31 55043389.38 . 2602414.75 . 7.918905164 . 46.85547128 . 113.5524447 . B 27 PHE H B 26 GLY CA B 27 PHE N 54 58 13324902.31 . 652772.9375 . 7.577962307 . 58.90531212 . 102.6233169 . B 28 THR H B 27 PHE CA B 28 THR N 105 118 61982232.5 . 2943428 . 7.593086874 . 62.00675797 . 120.8476086 . B 29 ARG H B 28 THR CA B 29 ARG N 61 68 15159993.41 . 726146.9375 . 8.964158033 . 54.05608173 . 131.011425 . B 30 LEU H B 29 ARG CA B 30 LEU N 53 57 105190109.8 . 5020726 . 9.190769817 . 59.64580698 . 118.7096913 . B 31 TRP H B 30 LEU CA B 31 TRP N 154 169 32480654.31 . 1479043.5 . 7.295920277 . 65.36805804 . 115.4823871 . B 33 SER H B 32 PRO CA B 33 SER N 82 90 50768857.25 . 2247751.25 . 8.400247005 . 63.55366539 . 121.8709149 . B 34 VAL H B 33 SER CA B 34 VAL N 24 26 42590409.56 . 1882909.25 . 8.781459793 . 66.45046576 . 105.1507572 . B 35 GLY H B 34 VAL CA B 35 GLY N 48 51 31180738.94 . 1466154.125 . 8.322323095 . 47.79053876 . 121.1740614 . B 36 THR H B 35 GLY CA B 36 THR N 181 200 18936879.03 . 890901.4375 . 7.496259714 . 68.58226971 . 119.2474499 . B 37 ILE H B 36 THR CA B 37 ILE N 140 155 43126364 . 1910071.75 . 8.368481474 . 64.99898578 . 119.4204238 . B 38 ILE H B 37 ILE CA B 38 ILE N 78 86 31463878.56 . 1468014.125 . 8.267138139 . 65.59493238 . 116.8367646 . B 39 CYS H B 38 ILE CA B 39 CYS N 99 112 34079154.56 . 1593765.625 . 8.590995636 . 65.18190832 . 119.1084397 . B 40 TYR H B 39 CYS CA B 40 TYR N 55 59 11939181.16 . 590362.25 . 8.555543521 . 59.43856766 . 117.9492631 . B 41 CYS H B 40 TYR CA B 41 CYS N 125 138 48407230.25 . 2198602.25 . 8.334185201 . 64.8019201 . 120.0079374 . B 42 ALA H B 41 CYS CA B 42 ALA N 52 56 25115770.31 . 1149780.875 . 8.481986448 . 54.95322541 . 112.4520867 . B 43 SER H B 42 ALA CA B 43 SER N 64 71 19793311.25 . 968359.125 . 8.150403007 . 62.69506869 . 116.2295062 . B 44 PHE H B 43 SER CA B 44 PHE N 45 48 28133660.81 . 1278357.125 . 8.432243622 . 60.73610964 . 120.6803518 . B 45 TRP H B 44 PHE CA B 45 TRP N 77 85 16477594.12 . 791523.625 . 8.68520518 . 63.15610835 . 119.0098254 . B 46 LEU H B 45 TRP CA B 46 LEU N 188 210 13115961.91 . 600494.3125 . 8.646597318 . 58.13335928 . 121.7734228 . B 47 LEU H B 46 LEU CA B 47 LEU N 119 132 19716750.44 . 886840.3125 . 8.737492236 . 57.08348438 . 121.1223135 . B 48 ALA H B 47 LEU CA B 48 ALA N 149 164 32941753.75 . 1453751.875 . 7.319356304 . 54.790033 . 114.8158137 . B 49 GLN H B 48 ALA CA B 49 GLN N 84 92 28819517.75 . 1305008.25 . 6.877217263 . 64.57343579 . 117.9816978 . B 51 LEU H . . . B 51 LEU N 123 136 43134123.88 . 1967860.375 . 7.049015506 . 55.51226605 . 120.1838487 . B 52 ALA H B 51 LEU CA B 52 ALA N 120 133 25923403.94 . 1140185.125 . 7.54622274 . 52.79405716 . 113.2295737 . B 53 TYR H B 52 ALA CA B 53 TYR N 27 29 61237462.75 . 2696268.75 . 7.811474594 . 57.91610581 . 119.4602306 . B 54 ILE H B 53 TYR CA B 54 ILE N 175 192 16930641.22 . 825353.3125 . 9.076241475 . 63.06913902 . 123.9102783 . B 56 THR H B 55 PRO CA B 56 THR N 13 14 19119758.84 . 900264.1875 . 10.00022472 . 66.78878991 . 106.8813036 . B 57 GLY H B 56 THR CA B 57 GLY N 131 145 40461967.06 . 1878274.125 . 6.498179867 . 46.8165047 . 118.1184021 . B 58 ILE H B 57 GLY CA B 58 ILE N 108 121 35304530.19 . 1637243 . 8.29121017 . 63.86855187 . 121.9293703 . B 59 ALA H B 58 ILE CA B 59 ALA N 171 188 13464477.34 . 720978.5 . 8.419652721 . 55.40643009 . 115.9345655 . B 60 TYR H B 59 ALA CA B 60 TYR N 101 114 36961697.19 . 1700129.875 . 8.118145533 . 62.26443578 . 118.621717 . B 61 ALA H B 60 TYR CA B 61 ALA N 200 222 13389840.22 . 653653.25 . 8.541303192 . 55.13986997 . 117.1286028 . B 62 ILE H B 61 ALA CA B 62 ILE N 81 89 22267399.06 . 999891.9375 . 8.420969438 . 65.92390212 . 122.1621786 . B 63 TRP H B 62 ILE CA B 63 TRP N 196 218 20373918.28 . 969261.0625 . 9.095096684 . 47.13417925 . 120.2032203 . B 66 VAL H B 65 GLY CA B 66 VAL N 184 205 24509273.81 . 1170488.375 . 7.718071784 . 64.32507454 . 122.8165189 . B 69 VAL H B 68 ILE CA B 69 VAL N 73 80 64940647.25 . 2907365.25 . 8.641531285 . 57.93520558 . 119.2163368 . B 71 ILE H . . . B 71 ILE N 126 139 24248216.25 . 1184977.75 . 8.039113264 . 64.24327157 . 119.6863821 . B 72 SER H B 71 ILE CA B 72 SER N 70 77 29873059.62 . 1302505.125 . 8.214342091 . 62.87642647 . 121.1993246 . B 73 LEU H B 72 SER CA B 73 LEU N 117 130 92393869.25 . 4201064 . 8.740736925 . 57.89765092 . 120.3127876 . B 74 LEU H B 73 LEU CA B 74 LEU N 9 10 47997366.62 . 2235471.75 . 8.555913623 . 58.00416337 . 117.0268141 . B 75 SER H B 74 LEU CA B 75 SER N 168 185 16440582.34 . 780809.0625 . 7.892431469 . 62.07593845 . 124.3851513 . B 76 TRP H B 75 SER CA B 76 TRP N 26 28 63843439.5 . 3094778.75 . 8.762935459 . 58.9842405 . 105.4446646 . B 77 GLY H B 76 TRP CA B 77 GLY N 147 162 53377162.25 . 2597607.5 . 8.228319284 . 46.75004844 . 113.4253243 . B 78 PHE H B 77 GLY CA B 78 PHE N 102 115 60923246.25 . 2781325.75 . 7.214429149 . 58.20663552 . 114.2229681 . B 79 PHE H B 78 PHE CA B 79 PHE N 66 73 103411573.5 . 4931887 . 7.956439009 . 56.6168395 . 109.0047024 . B 80 GLY H B 79 PHE CA B 80 GLY N 41 44 197454284 . 9646144 . 7.788806627 . 46.39065476 . 120.6226971 . B 81 GLN H B 80 GLY CA B 81 GLN N 19 20 324271382.5 . 16263838 . 8.28566331 . 54.98585947 . 124.0989355 . B 82 ARG H B 81 GLN CA B 82 ARG N 68 75 316895581 . 15681834 . 8.111509409 . 55.76182261 . 124.3399304 . B 83 LEU H B 82 ARG CA B 83 LEU N 165 181 168579084 . 8109811 . 7.459714997 . 53.75671348 . 120.4127313 . B 84 ASP H B 83 LEU CA B 84 ASP N 76 84 204784887.2 . 9791210 . 8.762673373 . 50.96463493 . 118.9053538 . B 85 LEU H B 84 ASP CA B 85 LEU N 12 13 104370364.8 . 4652405 . 7.527464613 . 66.2107157 . 117.712539 . B 87 ALA H B 86 PRO CA B 87 ALA N 36 39 61202119.12 . 2924804.75 . 7.965756691 . 55.38787747 . 117.9965119 . B 88 ILE H B 87 ALA CA B 88 ILE N 75 82 42678402.25 . 2015679.25 . 8.686762393 . 64.588464 . 119.5735839 . B 89 ILE H B 88 ILE CA B 89 ILE N 8 9 66967696 . 2936292 . 8.842603756 . 64.33802119 . 107.5059825 . B 90 GLY H B 89 ILE CA B 90 GLY N 129 143 54821272.5 . 2689553.75 . 8.56203814 . 47.59924478 . 119.7653835 . B 91 MET H B 90 GLY CA B 91 MET N 146 161 57223489.25 . 2752978.5 . 8.438626037 . 59.78086813 . 119.5200528 . B 92 MET H B 91 MET CA B 92 MET N 192 214 13832147.56 . 676897.375 . 8.285444615 . 59.61616603 . 119.4843022 . B 93 LEU H B 92 MET CA B 93 LEU N 65 72 20192333.97 . 1066830.75 . 8.160205254 . 65.39191564 . 116.3412121 . B 95 CYS H B 94 ILE CA B 95 CYS N 143 158 22587441.75 . 1043648 . 8.634681392 . 64.32975723 . 120.3131643 . B 96 ALA H B 95 CYS CA B 96 ALA N 1 1 33897576.5 . 1554201.875 . 8.46868308 . 54.84962913 . 105.7923016 . B 97 GLY H B 96 ALA CA B 97 GLY N 163 179 31205497.25 . 1417705.25 . 8.250360393 . 48.58097463 . 120.2173833 . B 98 VAL H B 97 GLY CA B 98 VAL N 127 141 20200572.06 . 938016.4375 . 8.080645352 . 66.94825955 . 119.7175068 . B 99 LEU H B 98 VAL CA B 99 LEU N 145 160 20924786.69 . 968570.5 . 8.422064169 . 58.2018536 . 119.0967802 . B 100 ILE H B 99 LEU CA B 100 ILE N 134 148 62066800.75 . 2934435.25 . 7.822316475 . 65.63931271 . 118.5296492 . B 101 ILE H B 100 ILE CA B 101 ILE N 114 127 48560981.62 . 2253709.5 . 8.132755787 . 65.69749326 . 115.2107985 . B 102 ASN H B 101 ILE CA B 102 ASN N 112 125 51489963.5 . 2424202.75 . 8.488555709 . 56.5921291 . 114.6084801 . B 103 LEU H B 102 ASN CA B 103 LEU N 174 191 36403695.5 . 1789543 . 7.804190685 . 56.20750191 . 114.2039092 . B 104 LEU H B 103 LEU CA B 104 LEU N 67 74 65979758.62 . 3073430 . 7.548584131 . 54.64161725 . 111.9668465 . B 105 SER H B 104 LEU CA B 105 SER N 158 174 38152060.25 . 1717370.25 . 10.0773531 . 58.05252878 . 129.228515 . B 106 ARG H B 105 SER CA B 106 ARG N 121 134 44094610.12 . 1980158 . 8.488343884 . 54.78177627 . 117.7129331 . B 107 SER H B 106 ARG CA B 107 SER N 109 122 262514588 . 12450597 . 7.681023447 . 59.84980348 . 114.2710362 . B 108 THR H B 107 SER CA B 108 THR N 14 15 1963614048 . 101146168 . 7.776485827 . 63.08621148 . 123.8407952 . 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 . . . . . . 51025 3 2 . . C 13 C . . . ppm . . . . . . 51025 3 3 . . N 15 N . . . ppm . . . . . . 51025 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 51025 _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 ; _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 750.2940063 7.158652081 12.55432604 circular true true 2 ppm 13C 188.6940002 12.04451147 181.9722557 circular true false 3 ppm 15N 76.03500366 32.87959334 133.3897967 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 99 128 18598051.38 . 786693.625 . 8.109081563 . 175.0279405 . 120.8737552 . A 1 MET H% A 1 MET C A 1 MET N 98 126 41225666.75 . 1928032 . 8.230021771 . 174.6046052 . 122.1956568 . A 2 ASN H A 2 ASN C A 2 ASN N 18 32 19834161.19 . 787836.5625 . 7.793610176 . 177.9094784 . 120.5473936 . A 5 ILE H A 5 ILE C A 5 ILE N 20 34 17684917.81 . 751970.5 . 6.948710416 . 177.8861725 . 118.8170621 . A 6 TYR H A 6 TYR C A 6 TYR N 21 36 19048416.38 . 817500.5 . 8.568250657 . 175.2852765 . 105.7526945 . A 8 GLY H A 8 GLY C A 8 GLY N 22 37 19113685.31 . 836451.5 . 8.578725221 . 173.9656267 . 108.867112 . A 9 GLY H A 9 GLY C A 9 GLY N 23 38 14016138.62 . 596965.5 . 8.678336607 . 180.9197835 . 125.9102171 . A 10 ALA H A 10 ALA C A 10 ALA N 101 130 17447943.69 . 814673.9375 . 8.903783695 . 178.1830552 . 122.7622849 . A 16 ILE H A 16 ILE C A 16 ILE N 102 131 17994401.44 . 857880.0625 . 8.846065405 . 174.3175289 . 109.3757118 . A 17 GLY H A 17 GLY C A 17 GLY N 103 132 15480891.12 . 698908.375 . 8.531175786 . 178.3432061 . 118.477097 . A 18 THR H A 18 THR C A 18 THR N 104 133 15264228.41 . 719714.875 . 8.667006754 . 178.5010835 . 122.092979 . A 20 LEU H A 20 LEU C A 20 LEU N 106 135 30294080.56 . 1430813.375 . 8.278810337 . 181.6041218 . 121.7272946 . A 21 MET H A 21 MET C A 21 MET N 24 39 38437065.5 . 1652275.25 . 7.61781961 . 178.3211257 . 125.1147135 . A 22 LYS H A 22 LYS C A 22 LYS N 25 40 36029211.5 . 1553590.5 . 7.488529889 . 176.0898488 . 119.2562879 . A 23 PHE H A 23 PHE C A 23 PHE N 27 42 53041263 . 2257967.25 . 7.722135071 . 177.8469378 . 121.362724 . A 25 GLU H A 25 GLU C A 25 GLU N 28 43 24384324.56 . 1064254.625 . 9.388190432 . 174.9599375 . 112.2883156 . A 26 GLY H A 26 GLY C A 26 GLY N 29 44 30951129.62 . 1344994.375 . 7.901836352 . 174.1639507 . 113.6033161 . A 27 PHE H A 27 PHE C A 27 PHE N 8 16 30076683.38 . 1360543 . 7.431962476 . 178.1165247 . 120.0547738 . A 29 ARG H A 29 ARG C A 29 ARG N 30 47 110139902.8 . 4910403.5 . 9.32666534 . 177.2439117 . 119.350925 . A 31 TRP H A 31 TRP C A 31 TRP N 73 96 39440081.38 . 1616501.125 . 8.392040344 . 178.3755391 . 122.2901244 . A 34 VAL H A 34 VAL C A 34 VAL N 31 48 38273357.25 . 1621927.5 . 8.39603716 . 178.3725122 . 121.6708445 . A 34 VAL H A 34 VAL C A 34 VAL N 3 7 -80632.26709 . 13230.2793 . 8.775085399 . 174.4950602 . 104.9554985 . A 35 GLY H A 35 GLY C A 35 GLY N 1 2 20001119.56 . 929030.625 . 8.284043229 . 174.5335773 . 121.1135651 . A 36 THR H A 35 GLY C A 36 THR N 33 50 25589407.31 . 1065428.5 . 7.52955428 . 178.2129133 . 119.4352387 . A 37 ILE H A 37 ILE C A 37 ILE N 12 25 18442548.47 . 865626.8125 . 8.290782144 . 177.923309 . 118.8006152 . A 38 ILE H A 38 ILE C A 38 ILE N 110 139 23331106.81 . 1078440.25 . 8.200497166 . 177.3629884 . 116.8040429 . A 39 CYS H A 39 CYS C A 39 CYS N 111 140 17225199 . 756602.125 . 8.10977372 . 177.1537687 . 117.4780145 . A 44 PHE H A 44 PHE C A 44 PHE N 112 141 28936506.84 . 1168775.25 . 8.404742241 . 178.3706021 . 119.9233448 . A 45 TRP H A 45 TRP C A 45 TRP N 113 142 40497477.25 . 1769340.625 . 8.116021977 . 179.6951372 . 121.6063091 . A 48 ALA H A 48 ALA C A 48 ALA N 14 27 28489599.81 . 1266710.25 . 7.278211144 . 177.9468651 . 114.3353846 . A 49 GLN H A 49 GLN C A 49 GLN N 115 144 27641263.94 . 1271337.875 . 7.21122711 . 177.5035878 . 119.0336242 . A 52 ALA H A 52 ALA C A 52 ALA N 116 145 18197413.41 . 844364.375 . 7.7140901 . 174.959199 . 113.9302358 . A 53 TYR H A 53 TYR C A 53 TYR N 2 5 34053565.5 . 1521859.75 . 7.828201231 . 172.8718142 . 119.6886 . A 54 ILE H A 54 ILE C A 54 ILE N 117 146 15401148.53 . 628595.3125 . 8.2324916 . 175.7383271 . 118.4698935 . A 56 THR H A 56 THR C A 56 THR N 118 147 31878627.06 . 1350264.375 . 8.783246425 . 175.9329917 . 107.4938726 . A 57 GLY H A 57 GLY C A 57 GLY N 35 52 23020764.16 . 1013610.625 . 6.826746563 . 176.8691266 . 119.4556209 . A 58 ILE H A 58 ILE C A 58 ILE N 36 53 23751094.06 . 1010184 . 7.896899754 . 179.1461816 . 121.0434602 . A 59 ALA H A 59 ALA C A 59 ALA N 119 148 21308630.06 . 940528.8125 . 8.75314499 . 178.9980912 . 120.7896831 . A 68 ILE H A 68 ILE C A 68 ILE N 37 54 21071584.12 . 898683 . 8.481930993 . 178.4709072 . 124.2420404 . A 73 LEU H A 73 LEU C A 73 LEU N 120 149 41494392.5 . 1848367.75 . 8.722377038 . 178.9924449 . 119.1415901 . A 74 LEU H A 74 LEU C A 74 LEU N 10 20 23914730.38 . 1063468 . 7.871202816 . 177.8264696 . 125.6405253 . A 76 TRP H A 76 TRP C A 76 TRP N 38 55 34057914.38 . 1519386.125 . 8.203292984 . 173.7612513 . 104.3068045 . A 77 GLY H A 77 GLY C A 77 GLY N 39 56 47841528.62 . 2130386 . 8.48824098 . 176.7118592 . 114.4367912 . A 78 PHE H A 78 PHE C A 78 PHE N 40 57 19090540.5 . 808535.5 . 6.849378249 . 176.8772393 . 112.3234266 . A 79 PHE H A 78 PHE C A 79 PHE N 41 58 30467722.12 . 1395931.375 . 6.867581056 . 176.5416137 . 112.3032439 . A 79 PHE H A 79 PHE C A 79 PHE N 42 60 26698205.06 . 1174689.25 . 7.512880607 . 175.0451897 . 109.307925 . A 80 GLY H A 80 GLY C A 80 GLY N 43 61 42347274.5 . 1859159.25 . 7.591475648 . 174.1752127 . 119.4872501 . A 81 GLN H A 81 GLN C A 81 GLN N 44 62 90112789.25 . 3864372.75 . 7.847785083 . 175.2926615 . 126.3137092 . A 82 ARG H A 82 ARG C A 82 ARG N 121 150 16367530.28 . 766092.8125 . 6.751827038 . 174.8245774 . 122.9878468 . A 83 LEU H A 83 LEU C A 83 LEU N 107 136 46618496.75 . 2088794.5 . 7.481523307 . 175.3357951 . 119.144258 . A 84 ASP H A 84 ASP C A 84 ASP N 122 152 127209820.5 . 5719157 . 8.743003317 . 175.9176979 . 118.3634024 . A 85 LEU H A 85 LEU C A 85 LEU N 46 64 30473949.75 . 1306325 . 7.533151398 . 178.96312 . 117.2128447 . A 87 ALA H A 87 ALA C A 87 ALA N 47 65 30920286.69 . 1375807.75 . 8.210392964 . 178.1370567 . 118.2617784 . A 88 ILE H A 88 ILE C A 88 ILE N 48 66 42067355.62 . 1882928.125 . 8.781804868 . 178.2563265 . 119.3341526 . A 89 ILE H A 89 ILE C A 89 ILE N 49 67 40830642.12 . 1699772.875 . 8.799490698 . 175.806571 . 107.5176848 . A 90 GLY H A 90 GLY C A 90 GLY N 50 68 24814434.5 . 1071901.5 . 8.653409476 . 178.3729417 . 120.8268508 . A 91 MET H A 91 MET C A 91 MET N 51 69 22810649.38 . 959773.5 . 8.577940313 . 178.0759456 . 120.2333013 . A 92 MET H A 92 MET C A 92 MET N 53 71 15639299.66 . 656658.5 . 8.539978451 . 175.1626368 . 105.5857817 . A 97 GLY H A 97 GLY C A 97 GLY N 54 73 20587524.19 . 854564.6875 . 8.362096794 . 178.4579404 . 120.9478865 . A 98 VAL H A 98 VAL C A 98 VAL N 123 155 12331384.5 . 585987.6875 . 7.996019102 . 176.7191856 . 118.1762258 . A 101 ILE H A 101 ILE C A 101 ILE N 55 74 21891896.44 . 1041789.75 . 7.695551313 . 176.6463781 . 114.6312697 . A 104 LEU H A 104 LEU C A 104 LEU N 56 76 40697529.5 . 1831753.25 . 9.438992165 . 176.6722328 . 127.37301 . A 106 ARG H A 106 ARG C A 106 ARG N 58 78 102345150 . 4612873 . 7.690643963 . 172.7861799 . 116.9520584 . A 108 THR H A 108 THR C A 108 THR N 59 79 616081032 . 28445972 . 7.846294637 . 178.7418548 . 123.8929284 . A 110 HIS H A 110 HIS C A 110 HIS N 60 80 32394968.88 . 1369366.125 . 8.330383911 . 178.2498683 . 116.5214464 . B 4 TYR H B 4 TYR C B 4 TYR N 5 9 -4936383.273 . -228170.6875 . 7.811722398 . 172.9855164 . 121.2010282 . B 5 ILE H . . . B 5 ILE N 61 82 21875477.19 . 933174.6875 . 7.776059538 . 177.9051058 . 121.1026001 . B 5 ILE H B 5 ILE C B 5 ILE N 62 83 31457979.06 . 1364802.5 . 6.826127512 . 177.8798299 . 118.9023851 . B 6 TYR H B 6 TYR C B 6 TYR N 64 85 21178751.75 . 907056.25 . 8.725404178 . 175.573048 . 106.2090804 . B 8 GLY H B 8 GLY C B 8 GLY N 65 86 23801433.31 . 1067411.75 . 8.660548261 . 174.2131105 . 109.299616 . B 9 GLY H B 9 GLY C B 9 GLY N 66 87 26838191.38 . 1189958.875 . 8.790891421 . 181.9122102 . 125.2586312 . B 10 ALA H B 10 ALA C B 10 ALA N 124 156 37886435.88 . 1477821 . 8.36211344 . 178.3851957 . 120.1390856 . B 12 LEU H B 12 LEU C B 12 LEU N 125 157 25507041.06 . 1069303.375 . 8.699828891 . 179.0084316 . 119.068268 . B 13 ALA H B 13 ALA C B 13 ALA N 100 129 19113685.31 . 836451.5 . 8.600650724 . 174.5833634 . 108.7971209 . B 17 GLY H B 17 GLY C B 17 GLY N 109 138 32928555 . 1474488.5 . 8.293071928 . 181.1220591 . 121.3647215 . B 21 MET H . . . B 21 MET N 67 89 42328594.12 . 1862919.125 . 7.749906716 . 178.2377615 . 122.9188845 . B 22 LYS H B 22 LYS C B 22 LYS N 68 90 58732742 . 2537941.5 . 7.610917397 . 175.6144511 . 117.9436426 . B 23 PHE H B 23 PHE C B 23 PHE N 69 92 74399000.75 . 3302183 . 8.091989481 . 177.9787033 . 122.1721846 . B 25 GLU H B 25 GLU C B 25 GLU N 70 93 24729203.38 . 1062033.625 . 9.172268426 . 174.592542 . 113.1416518 . B 26 GLY H B 26 GLY C B 26 GLY N 71 94 46194659.75 . 2036424.875 . 7.58624893 . 177.7821744 . 120.8903365 . B 29 ARG H B 29 ARG C B 29 ARG N 72 95 71193197.5 . 3135503 . 9.183425205 . 177.0818224 . 118.7688526 . B 31 TRP H B 31 TRP C B 31 TRP N 32 49 39440081.38 . 1616501.125 . 8.390255891 . 178.3376657 . 122.0091174 . B 34 VAL H B 34 VAL C B 34 VAL N 74 98 32968768.56 . 1398105.875 . 8.783331434 . 174.6193249 . 105.514203 . B 35 GLY H B 35 GLY C B 35 GLY N 75 99 40290240.38 . 1755999 . 7.487706434 . 178.255457 . 119.3010487 . B 37 ILE H B 37 ILE C B 37 ILE N 126 158 31050892.81 . 1282211.625 . 8.358843032 . 177.6570049 . 119.4462285 . B 38 ILE H B 38 ILE C B 38 ILE N 13 26 36604688.25 . 1583413.875 . 8.256938213 . 177.6086664 . 116.9558452 . B 39 CYS H B 39 CYS C B 39 CYS N 97 125 18225042.94 . 759151 . 8.535837453 . 176.4251339 . 118.0948704 . B 41 CYS H B 41 CYS C B 41 CYS N 96 124 44984193.75 . 1941841.125 . 8.331652538 . 178.3644942 . 120.13447 . B 42 ALA H B 42 ALA C B 42 ALA N 127 159 26070501.44 . 1099886.5 . 8.428689765 . 178.7652225 . 120.9305259 . B 45 TRP H B 45 TRP C B 45 TRP N 129 161 17832407.97 . 792778.5 . 8.709580522 . 180.6917235 . 121.2235375 . B 48 ALA H B 48 ALA C B 48 ALA N 130 162 24662007 . 1093624.5 . 7.306650716 . 177.6461745 . 114.8801004 . B 49 GLN H B 49 GLN C B 49 GLN N 15 28 19170241.69 . 787417.5 . 6.872314257 . 176.7286495 . 118.0638168 . B 51 LEU H B 51 LEU C B 51 LEU N 131 163 37879871.62 . 1713287.5 . 7.038520189 . 177.1809114 . 120.1892177 . B 52 ALA H B 52 ALA C B 52 ALA N 132 164 14725237.97 . 682096.25 . 7.536318029 . 174.5002922 . 113.1527444 . B 53 TYR H B 53 TYR C B 53 TYR N 16 30 31723188.31 . 1414821.625 . 7.805927118 . 173.341532 . 119.3728641 . B 54 ILE H B 54 ILE C B 54 ILE N 76 100 17724885.88 . 790317.5625 . 9.992121917 . 175.1857417 . 106.8002174 . B 57 GLY H B 57 GLY C B 57 GLY N 77 101 21272112.38 . 927456.5 . 6.492892926 . 176.7373462 . 118.1311877 . B 58 ILE H B 58 ILE C B 58 ILE N 133 165 33322527.69 . 1477906.125 . 8.296247219 . 178.4878269 . 121.939873 . B 59 ALA H B 59 ALA C B 59 ALA N 134 166 14069411.41 . 614123.125 . 8.426855817 . 176.6625845 . 116.0633702 . B 60 TYR H B 60 TYR C B 60 TYR N 135 167 28141166.19 . 1191053.25 . 8.116550082 . 179.6909932 . 118.6152225 . B 61 ALA H B 61 ALA C B 61 ALA N 139 171 24600139.75 . 1033597.062 . 8.547606598 . 176.7406328 . 117.1057682 . B 62 ILE H B 62 ILE C B 62 ILE N 140 172 20030354.88 . 894835.1875 . 8.423715147 . 178.3278458 . 122.0795843 . B 63 TRP H B 63 TRP C B 63 TRP N 136 168 33728267.69 . 1410512.25 . 8.632528403 . 178.6979864 . 119.3191511 . B 71 ILE H B 71 ILE C B 71 ILE N 9 19 17743565.22 . 863740.8125 . 8.245629442 . 176.1827125 . 121.5056703 . B 73 LEU H . . . B 73 LEU N 137 169 30176349.62 . 1351457.25 . 8.212009543 . 179.2613195 . 121.3323529 . B 73 LEU H B 73 LEU C B 73 LEU N 114 143 42075407.62 . 1770011.75 . 8.737870481 . 179.2926008 . 120.1295047 . B 74 LEU H B 74 LEU C B 74 LEU N 79 103 29092165.88 . 1204163.875 . 8.534511829 . 176.7078959 . 117.1057682 . B 75 SER H B 75 SER C B 75 SER N 78 102 47350409.38 . 2051271 . 7.890272328 . 177.8550095 . 124.5417349 . B 76 TRP H B 76 TRP C B 76 TRP N 80 104 37232008.56 . 1741870.625 . 8.752695859 . 173.6032562 . 105.4992278 . B 77 GLY H B 77 GLY C B 77 GLY N 81 106 31793915.19 . 1489222.5 . 8.22132633 . 176.0661605 . 113.4062193 . B 78 PHE H B 78 PHE C B 78 PHE N 82 107 34171150.5 . 1499552.375 . 7.210977642 . 176.8749662 . 114.2627639 . B 79 PHE H B 79 PHE C B 79 PHE N 83 109 59090733.88 . 2539529.5 . 7.949110901 . 174.640698 . 109.0784582 . B 80 GLY H B 80 GLY C B 80 GLY N 19 33 157820813.5 . 7064192.5 . 7.78293155 . 174.9771983 . 120.6829857 . B 81 GLN H B 81 GLN C B 81 GLN N 84 110 243219988 . 11269526 . 8.27914745 . 176.5603842 . 124.1706326 . B 82 ARG H B 82 ARG C B 82 ARG N 85 111 107243266 . 4891735 . 8.102030626 . 174.6180438 . 124.3745862 . B 83 LEU H B 83 LEU C B 83 LEU N 141 173 67398720.38 . 2964085.5 . 7.45369007 . 175.2483395 . 120.4614542 . B 84 ASP H B 84 ASP C B 84 ASP N 142 174 127209820.5 . 5719157 . 8.752358913 . 175.9444282 . 118.7740108 . B 85 LEU H B 85 LEU C B 85 LEU N 45 63 57823585.12 . 2506333 . 7.524374475 . 179.2344068 . 117.8165588 . B 87 ALA H B 87 ALA C B 87 ALA N 86 112 38259411.62 . 1665123.625 . 7.958034355 . 178.195019 . 118.0796556 . B 88 ILE H B 88 ILE C B 88 ILE N 87 113 38996041.5 . 1740340.875 . 8.677775032 . 178.3549038 . 119.6209578 . B 89 ILE H B 89 ILE C B 89 ILE N 88 114 30645360.81 . 1292490.625 . 8.83902107 . 175.5111305 . 107.5759294 . B 90 GLY H B 90 GLY C B 90 GLY N 143 176 35167683.12 . 1545136 . 8.554730706 . 178.3525216 . 119.8586878 . B 91 MET H B 91 MET C B 91 MET N 145 178 15658445.25 . 691709 . 8.280113485 . 178.2821046 . 119.541869 . B 93 LEU H B 93 LEU C B 93 LEU N 89 115 14120816.84 . 641059.125 . 8.637911978 . 178.6382456 . 120.3194983 . B 96 ALA H B 96 ALA C B 96 ALA N 90 116 17028899.25 . 742502.375 . 8.413166787 . 177.701713 . 119.1916308 . B 100 ILE H B 100 ILE C B 100 ILE N 144 177 32590556.69 . 1493580.625 . 8.431694687 . 177.7792261 . 119.5705089 . B 100 ILE H B 100 ILE C B 100 ILE N 91 118 46896076 . 2021076 . 8.11900558 . 176.463532 . 115.2779665 . B 102 ASN H B 102 ASN C B 102 ASN N 92 119 16204823.53 . 740025.625 . 8.486714777 . 178.2603351 . 114.7396953 . B 103 LEU H B 103 LEU C B 103 LEU N 93 121 27819936.19 . 1231628.75 . 10.06654847 . 177.032151 . 129.1980191 . B 106 ARG H B 106 ARG C B 106 ARG N 94 122 100961953.5 . 4577666.5 . 7.681667861 . 172.5819781 . 114.3571459 . B 108 THR H B 108 THR C B 108 THR N 95 123 733011116 . 34809576 . 7.761877361 . 178.7135522 . 123.9058338 . B 110 HIS H B 110 HIS 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 . . . . . . 51025 4 2 . . C 13 C . . . ppm . . . . . . 51025 4 3 . . N 15 N . . . ppm . . . . . . 51025 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 51025 _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 750.2940063 6.507865528 11.91393276 circular true true 2 ppm 15N 76.03500366 32.87959334 133.4397967 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 51 289 8915891.062 . 1422808.875 . 8.116687004 . 120.6120311 . A 1 MET H% A 1 MET N 25 256 24855097.75 . 4317921 . 8.238115849 . 122.2504203 . A 2 ASN H A 2 ASN N 205 466 4919014.688 . 789076.9375 . 8.097103589 . 116.3733863 . A 4 TYR H A 4 TYR N 57 295 9656756.75 . 1614688.125 . 7.800035117 . 120.3678435 . A 5 ILE H A 5 ILE N 97 337 5718548.219 . 940035.5625 . 6.948802124 . 118.8417831 . A 6 TYR H A 6 TYR N 75 313 8778821.688 . 1544030.25 . 7.662447237 . 119.5915815 . A 7 LEU H A 7 LEU N 168 427 10054911.06 . 1664878.25 . 8.566802243 . 105.7122557 . A 8 GLY H A 8 GLY N 159 418 19550246 . 3072385.5 . 8.59931414 . 108.867112 . A 9 GLY H A 9 GLY N 6 234 7856395.062 . 1316523.625 . 8.674576277 . 125.8890721 . A 10 ALA H A 10 ALA N 20 250 8153635.906 . 1429708.875 . 8.904961953 . 122.8162883 . A 16 ILE H A 16 ILE N 155 414 9493018.562 . 1635328.375 . 8.857080155 . 109.4306533 . A 17 GLY H A 17 GLY N 103 345 10879106.66 . 1719603.5 . 8.53031152 . 118.3640248 . A 18 THR H A 18 THR N 203 464 11741998.5 . 1791994.625 . 7.655310785 . 118.0484517 . A 19 THR H A 19 THR N 27 259 12391636.94 . 2072426.375 . 8.680133794 . 122.1650322 . A 20 LEU H A 20 LEU N 195 456 11320327.88 . 1501633.25 . 8.281881356 . 121.8061849 . A 21 MET H A 21 MET N 9 237 13039528.38 . 2208023 . 7.626506139 . 125.1741891 . A 22 LYS H A 22 LYS N 88 327 44725725.5 . 6675808 . 7.493793419 . 119.2963974 . A 23 PHE H A 23 PHE N 142 387 10909706.41 . 1770336.75 . 8.020923158 . 113.8472128 . A 24 SER H A 24 SER N 37 271 22787304.31 . 3805561.5 . 7.731939061 . 121.4181652 . A 25 GLU H A 25 GLU N 149 406 13363385.62 . 2140983 . 9.393684599 . 112.3356471 . A 26 GLY H A 26 GLY N 177 436 12499064.62 . 1512407.75 . 7.923478731 . 113.415649 . A 27 PHE H A 27 PHE N 173 432 6602329.25 . 1047338.625 . 7.567833981 . 102.859965 . A 28 THR H A 28 THR N 64 302 10002806.5 . 1817342.125 . 7.44165607 . 120.0905087 . A 29 ARG H A 29 ARG N 1 220 8554457 . 1322308.5 . 9.102374881 . 131.4565777 . A 30 LEU H A 30 LEU N 77 315 25280696.38 . 4861103.5 . 9.334789311 . 119.4338222 . A 31 TRP H A 31 TRP N 122 364 9388761.906 . 1539833.75 . 7.474793337 . 116.1702693 . A 33 SER H A 33 SER N 24 255 17911695.88 . 3013662.25 . 8.405257094 . 122.2745587 . A 34 VAL H A 34 VAL N 171 430 9120352.312 . 1607230.625 . 8.786945966 . 104.9554985 . A 35 GLY H A 35 GLY N 41 276 11624701.62 . 1693316.25 . 8.278342348 . 121.1447282 . A 36 THR H A 36 THR N 82 321 16958126.12 . 2803435 . 7.549104206 . 119.4352387 . A 37 ILE H A 37 ILE N 93 333 6499481.281 . 1142557.375 . 8.293803746 . 118.9238171 . A 38 ILE H A 38 ILE N 119 361 9682236.125 . 1513726.125 . 8.20099392 . 116.7801986 . A 39 CYS H A 39 CYS N 86 325 13063123.25 . 2252515 . 8.523249387 . 119.3080846 . A 40 TYR H A 40 TYR N 145 392 3503334.188 . 545898 . 8.707970564 . 113.3109484 . A 43 SER H A 43 SER N 115 357 6115519.125 . 1167552.375 . 8.116161937 . 117.3943261 . A 44 PHE H A 44 PHE N 199 460 8204883.188 . 1040230.188 . 8.396075121 . 119.9233448 . A 45 TRP H A 45 TRP N 95 335 4139717.312 . 781038.6875 . 8.930922375 . 118.7813693 . A 46 LEU H A 46 LEU N 33 267 15427699.25 . 2487755.75 . 8.125685209 . 121.6543664 . A 48 ALA H A 48 ALA N 138 382 11531737.12 . 1998226.875 . 7.281635872 . 114.3151682 . A 49 GLN H A 49 GLN N 152 409 3904743.781 . 590341 . 7.658200358 . 112.1944976 . A 50 THR H A 50 THR N 61 299 5125878.859 . 897835.625 . 7.28935117 . 120.172336 . A 51 LEU H A 51 LEU N 91 331 8316081.562 . 1444535.625 . 7.225611265 . 119.0909699 . A 52 ALA H A 52 ALA N 141 385 6767924.062 . 1236280.625 . 7.721997007 . 113.8989825 . A 53 TYR H A 53 TYR N 71 309 13146896.12 . 1676172.5 . 7.834940982 . 119.7064022 . A 54 ILE H A 54 ILE N 102 343 20675272.5 . 3478162.5 . 8.25045622 . 118.5471712 . A 56 THR H A 56 THR N 162 421 17594206.62 . 2620450 . 8.785884006 . 107.4938726 . A 57 GLY H A 57 GLY N 83 322 10303091.72 . 1760121 . 6.841306351 . 119.4794666 . A 58 ILE H A 58 ILE N 44 279 11129207.06 . 1760031.875 . 7.895715606 . 121.0434602 . A 59 ALA H A 59 ALA N 130 372 4373573.797 . 766399 . 8.634310687 . 115.0537626 . A 60 TYR H A 60 TYR N 188 449 7526330.438 . 1009690.938 . 8.770804641 . 120.7896831 . A 68 ILE H A 68 ILE N 69 307 3312940.797 . 446981 . 7.402503935 . 119.8043418 . A 69 VAL H A 69 VAL N 65 303 2573708.797 . 462847.5625 . 9.225084106 . 119.9887404 . A 71 ILE H A 71 ILE N 194 455 11757797.25 . 1926847 . 7.810669321 . 118.6239955 . A 72 SER H A 72 SER N 12 241 12262607.62 . 2268764.75 . 8.500988823 . 124.3357088 . A 73 LEU H A 73 LEU N 89 328 21312685.5 . 3318119.75 . 8.728041137 . 119.1629218 . A 74 LEU H A 74 LEU N 127 369 10062386.81 . 1841770.875 . 8.249094696 . 115.4507914 . A 75 SER H A 75 SER N 7 235 11623846.25 . 2143113.75 . 7.873435689 . 125.7283729 . A 76 TRP H A 76 TRP N 172 431 13862534.69 . 2294196 . 8.206025272 . 104.3371899 . A 77 GLY H A 77 GLY N 134 376 21829238.88 . 2687149 . 8.497104401 . 114.5262339 . A 78 PHE H A 78 PHE N 151 408 14318422.5 . 2341271.5 . 6.867220139 . 112.4245758 . A 79 PHE H A 79 PHE N 157 416 11889600.69 . 2170971 . 7.517983227 . 109.307925 . A 80 GLY H A 80 GLY N 76 314 15505725.38 . 2527173.5 . 7.603129065 . 119.5272636 . A 81 GLN H A 81 GLN N 5 232 20989279.5 . 4082515 . 7.857467398 . 126.370675 . A 82 ARG H A 82 ARG N 18 248 12172033.12 . 2109625.5 . 6.755692193 . 123.1405625 . A 83 LEU H A 83 LEU N 178 437 41653265.12 . 6225574 . 7.490280797 . 119.2214615 . A 84 ASP H A 84 ASP N 99 339 35774563.75 . 5144772.5 . 8.756269541 . 118.6901514 . A 85 LEU H A 85 LEU N 113 355 17801616 . 3109569 . 7.542327272 . 117.5147018 . A 87 ALA H A 87 ALA N 104 346 16301035.12 . 2701908.25 . 8.217633693 . 118.273177 . A 88 ILE H A 88 ILE N 84 323 11741769.81 . 1985401.25 . 8.787618411 . 119.3341526 . A 89 ILE H A 89 ILE N 161 420 20487655.88 . 3253594.5 . 8.817609445 . 107.6016914 . A 90 GLY H A 90 GLY N 46 281 8337632.812 . 1534118.875 . 8.666059308 . 120.8268508 . A 91 MET H A 91 MET N 58 296 6515564.688 . 1157391.75 . 8.583990233 . 120.2333013 . A 92 MET H A 92 MET N 192 453 3928625.234 . 627902.625 . 8.242075667 . 120.5220331 . A 93 LEU H A 93 LEU N 66 304 2559491.172 . 499600.7812 . 8.80201313 . 119.8551935 . A 96 ALA H A 96 ALA N 170 429 6545924.812 . 949303.25 . 8.542503511 . 105.6261431 . A 97 GLY H A 97 GLY N 43 278 9396900.375 . 1286866.375 . 8.367746789 . 121.0423262 . A 98 VAL H A 98 VAL N 179 439 8986076.688 . 1439479.875 . 8.004121378 . 118.1430912 . A 101 ILE H A 101 ILE N 135 377 6356642.938 . 1041572.438 . 7.558696884 . 114.5174089 . A 102 ASN H A 102 ASN N 131 373 7448853.25 . 1239570.75 . 8.342788936 . 115.0687893 . A 103 LEU H A 103 LEU N 133 375 8906928.031 . 1608895.625 . 7.685918942 . 114.8311285 . A 104 LEU H A 104 LEU N 150 407 15459145.5 . 2735580.75 . 7.140316454 . 112.4079015 . A 105 SER H A 105 SER N 4 230 10941007.84 . 1760217.625 . 9.446408594 . 127.4626183 . A 106 ARG H A 106 ARG N 112 354 15284629.06 . 2580688.25 . 8.544478779 . 117.4840988 . A 107 SER H A 107 SER N 118 360 32310759.38 . 6056470.5 . 7.698460419 . 117.0188604 . A 108 THR H A 108 THR N 16 245 56160329 . 11498626 . 7.852355588 . 123.9484023 . A 110 HIS H A 110 HIS N 184 445 8123910.75 . 1219609.25 . 8.099416441 . 120.6254018 . B 1 MET H% B 1 MET N 22 252 28223535.56 . 4640980 . 8.39079882 . 122.7070415 . B 2 ASN H B 2 ASN N 120 362 10817747.44 . 2019667.375 . 8.33789617 . 116.4949855 . B 4 TYR H B 4 TYR N 42 277 9358612.875 . 1652895 . 7.786947074 . 121.1210309 . B 5 ILE H B 5 ILE N 98 338 8957914.656 . 1536435.875 . 6.835872379 . 118.837033 . B 6 TYR H B 6 TYR N 60 298 9642971.875 . 1415099.75 . 7.857688775 . 120.2301404 . B 7 LEU H B 7 LEU N 166 425 9945378.031 . 1699497.375 . 8.723137204 . 106.2528572 . B 8 GLY H B 8 GLY N 156 415 11249214.19 . 1821527.125 . 8.664007359 . 109.3466788 . B 9 GLY H B 9 GLY N 8 236 10780702 . 1856321.125 . 8.798287193 . 125.3431567 . B 10 ALA H B 10 ALA N 28 260 10556758.81 . 1285803.25 . 8.448394506 . 122.1702427 . B 11 ILE H B 11 ILE N 198 459 16381663.75 . 2392724.5 . 8.35938174 . 120.1390856 . B 12 LEU H B 12 LEU N 201 462 16034541.31 . 2176320 . 8.702384521 . 119.1913891 . B 13 ALA H B 13 ALA N 74 312 11573618.19 . 1868704.75 . 7.880249888 . 119.5763112 . B 14 GLU H B 14 GLU N 34 268 7678016.219 . 1235855.125 . 8.586653762 . 121.5310199 . B 15 VAL H B 15 VAL N 23 254 7278607.906 . 1080963.5 . 8.635939062 . 122.2590794 . B 16 ILE H B 16 ILE N 191 452 19550246 . 3072385.5 . 8.597919014 . 108.7527116 . B 17 GLY H B 17 GLY N 40 275 12505066 . 2033640.25 . 8.396898039 . 121.1188409 . B 20 LEU H B 20 LEU N 180 441 17074464.5 . 2171804.5 . 8.293625454 . 121.4360062 . B 21 MET H B 21 MET N 19 249 17008546.19 . 2652004.25 . 7.756779965 . 122.9374693 . B 22 LYS H B 22 LYS N 108 350 23467066.38 . 3987546.25 . 7.619802079 . 118.0064307 . B 23 PHE H B 23 PHE N 129 371 12870060.84 . 2261236.25 . 7.932418704 . 115.2376611 . B 24 SER H B 24 SER N 26 257 19526095.09 . 3258687.75 . 8.097156031 . 122.2065902 . B 25 GLU H B 25 GLU N 147 396 16137804 . 2895604.25 . 9.178241146 . 113.153595 . B 26 GLY H B 26 GLY N 143 388 16619797.75 . 2660516.25 . 7.921784758 . 113.6516759 . B 27 PHE H B 27 PHE N 174 433 6608168.688 . 993571.125 . 7.597054006 . 102.6107782 . B 28 THR H B 28 THR N 45 280 12523779.44 . 2181855.75 . 7.595236788 . 120.9679591 . B 29 ARG H B 29 ARG N 2 222 8410031.75 . 1283815.25 . 8.959975002 . 131.0874677 . B 30 LEU H B 30 LEU N 94 334 23023428.25 . 4398606 . 9.191296253 . 118.8101971 . B 31 TRP H B 31 TRP N 126 368 11627350.25 . 1851791.875 . 7.292668188 . 115.544772 . B 33 SER H B 33 SER N 31 263 14732704.31 . 2493520.5 . 8.400665823 . 121.921857 . B 34 VAL H B 34 VAL N 169 428 24689470.38 . 4166408.5 . 8.789825885 . 105.514203 . B 35 GLY H B 35 GLY N 35 269 21392187.75 . 3257844.25 . 8.322525735 . 121.2382396 . B 36 THR H B 36 THR N 196 457 17377494.38 . 2311683 . 7.461522859 . 119.3283762 . B 37 ILE H B 37 ILE N 78 316 12156343.38 . 2121836 . 8.365299283 . 119.4646526 . B 38 ILE H B 38 ILE N 117 359 9949948.188 . 1762147 . 8.26452529 . 116.9904234 . B 39 CYS H B 39 CYS N 90 329 11684428.94 . 1908137.375 . 8.588421675 . 119.1854846 . B 40 TYR H B 40 TYR N 107 349 8674265.312 . 1275996.625 . 8.552508372 . 118.0358734 . B 41 CYS H B 41 CYS N 63 301 18721440.69 . 3123756.25 . 8.340630249 . 120.1049339 . B 42 ALA H B 42 ALA N 148 403 10062247.06 . 1736444.75 . 8.48974286 . 112.525908 . B 43 SER H B 43 SER N 121 363 15061110.06 . 2646535.25 . 8.143889898 . 116.3643309 . B 44 PHE H B 44 PHE N 47 282 10757597.44 . 1767631.625 . 8.438793303 . 120.8836988 . B 45 TRP H B 45 TRP N 182 443 14180605.38 . 2031207.75 . 8.68838888 . 119.1120072 . B 46 LEU H B 46 LEU N 32 265 4020409.031 . 600474.125 . 8.650758895 . 121.7718318 . B 47 LEU H B 47 LEU N 38 272 5263529.625 . 936980.875 . 8.730700223 . 121.2235375 . B 48 ALA H B 48 ALA N 132 374 11538217.88 . 2039283 . 7.318525996 . 114.9592806 . B 49 GLN H B 49 GLN N 109 351 8703832.219 . 1598840.375 . 6.872951878 . 118.0435295 . B 51 LEU H B 51 LEU N 62 300 12030826.66 . 2006274 . 7.051747838 . 120.2597604 . B 52 ALA H B 52 ALA N 146 394 6580543.25 . 1191321.125 . 7.551337841 . 113.2957935 . B 53 TYR H B 53 TYR N 81 320 11943702.81 . 2037175.25 . 7.814122445 . 119.4724684 . B 54 ILE H B 54 ILE N 14 243 7387779.344 . 1123473.125 . 9.093204288 . 124.0100775 . B 56 THR H B 56 THR N 164 423 8844764.812 . 1516069.25 . 10.00175909 . 106.9715674 . B 57 GLY H B 57 GLY N 106 348 12266253.94 . 2125315.25 . 6.497602396 . 118.1748732 . B 58 ILE H B 58 ILE N 30 262 17380666.12 . 2279976 . 8.295980876 . 122.0063192 . B 59 ALA H B 59 ALA N 124 366 5035526.906 . 881123.0625 . 8.418621036 . 115.9897117 . B 60 TYR H B 60 TYR N 100 340 11288554.25 . 2006551.875 . 8.119346387 . 118.6842594 . B 61 ALA H B 61 ALA N 206 467 15228580.44 . 2046884.375 . 8.54099709 . 117.0271067 . B 62 ILE H B 62 ILE N 183 444 12908808.12 . 1886310 . 8.428062779 . 122.2635604 . B 63 TRP H B 63 TRP N 49 287 3013510.289 . 523614.5938 . 9.106840069 . 120.561944 . B 66 VAL H B 66 VAL N 163 422 5445238.469 . 958907.75 . 7.28217471 . 107.2324919 . B 67 GLY H B 67 GLY N 197 458 5736399.062 . 841324.625 . 7.71632708 . 122.9529903 . B 69 VAL H B 69 VAL N 85 324 12384349.12 . 1924808.75 . 8.639541892 . 119.316907 . B 71 ILE H B 71 ILE N 189 450 12237654.62 . 1876557.25 . 8.052449492 . 119.8742421 . B 72 SER H B 72 SER N 36 270 17567270.19 . 2894311.5 . 8.217115561 . 121.3323529 . B 73 LEU H B 73 LEU N 54 292 15940176.75 . 2281598.5 . 8.746577249 . 120.2946098 . B 74 LEU H B 74 LEU N 116 358 20037351.25 . 3224606 . 8.555228162 . 117.1057682 . B 75 SER H B 75 SER N 11 239 15019628.81 . 2838259 . 7.896683894 . 124.5796363 . B 76 TRP H B 76 TRP N 176 435 22488982.12 . 3855838 . 8.761986659 . 105.5602817 . B 77 GLY H B 77 GLY N 144 389 12190513.62 . 2296989.5 . 8.229054615 . 113.530051 . B 78 PHE H B 78 PHE N 139 383 13534119.06 . 2352037.5 . 7.21746797 . 114.3162057 . B 79 PHE H B 79 PHE N 158 417 17001964.81 . 2972340.25 . 7.958253815 . 109.1333667 . B 80 GLY H B 80 GLY N 48 286 25211516.5 . 4739266 . 7.791443549 . 120.7355058 . B 81 GLN H B 81 GLN N 13 242 40688405.62 . 8129688.5 . 8.287933646 . 124.2092343 . B 82 ARG H B 82 ARG N 15 244 37140566 . 7283386 . 8.110667551 . 124.4490028 . B 83 LEU H B 83 LEU N 53 291 24116028.19 . 4332054.5 . 7.460595824 . 120.5089623 . B 84 ASP H B 84 ASP N 92 332 34318928.75 . 5392799 . 8.75703671 . 118.8986818 . B 85 LEU H B 85 LEU N 111 353 18005335.69 . 2963967.25 . 7.533321773 . 117.856289 . B 87 ALA H B 87 ALA N 105 347 16548505.38 . 2765571 . 7.967882762 . 118.1192055 . B 88 ILE H B 88 ILE N 72 310 11846858.62 . 1755392.375 . 8.685837279 . 119.6209578 . B 89 ILE H B 89 ILE N 175 434 15581147.12 . 2496230 . 8.84885781 . 107.5759294 . B 90 GLY H B 90 GLY N 67 305 8684637.656 . 1726883.5 . 8.562477468 . 119.8455099 . B 91 MET H B 91 MET N 70 308 7243598.062 . 1238044.375 . 8.440561685 . 119.6877377 . B 92 MET H B 92 MET N 202 463 4123772.812 . 586416.5625 . 8.285444833 . 119.541869 . B 93 LEU H B 93 LEU N 181 442 8791313.062 . 1450067.125 . 8.167283053 . 116.3824417 . B 95 CYS H B 95 CYS N 55 293 3593464.875 . 626148.0625 . 8.628317877 . 120.3194983 . B 96 ALA H B 96 ALA N 167 426 2829518.883 . 543249 . 8.474269327 . 105.8558931 . B 97 GLY H B 97 GLY N 52 290 4372935.188 . 706347.375 . 8.24973299 . 120.4148306 . B 98 VAL H B 98 VAL N 190 451 4469785.312 . 742048.5 . 8.084258738 . 119.8479172 . B 99 LEU H B 99 LEU N 87 326 5088992.094 . 737017.3125 . 8.431989044 . 119.2728505 . B 100 ILE H B 100 ILE N 101 342 12933102.88 . 2115466.5 . 7.820282503 . 118.6336898 . B 101 ILE H B 101 ILE N 128 370 15079793 . 2798774.5 . 8.128494807 . 115.3166091 . B 102 ASN H B 102 ASN N 187 448 19881895.38 . 2446921.5 . 8.490586496 . 114.7396953 . B 103 LEU H B 103 LEU N 137 381 9474162.156 . 1612618.875 . 7.802593592 . 114.3352987 . B 104 LEU H B 104 LEU N 153 410 12519190.12 . 2247590.75 . 7.550827184 . 112.0870635 . B 105 SER H B 105 SER N 3 228 11577211.75 . 2110645 . 10.07736041 . 129.3400705 . B 106 ARG H B 106 ARG N 110 352 12296825.44 . 2039169 . 8.482951947 . 117.8834217 . B 107 SER H B 107 SER N 136 379 29121545.38 . 5563880.5 . 7.691044447 . 114.4243377 . B 108 THR H B 108 THR N 17 246 66414273.75 . 13534312 . 7.768384402 . 123.9632146 . 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 . . . . . . 51025 5 3 . . N 15 N . . . ppm . . . . . . 51025 5 stop_ save_