data_27904 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27904 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for human Fis1 residues 1-125 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-13 _Entry.Accession_date 2019-05-13 _Entry.Last_release_date 2019-05-14 _Entry.Original_release_date 2019-05-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 John Egner . M. . . 27904 2 Francis Peterson . C. . . 27904 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27904 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 465 27904 '15N chemical shifts' 118 27904 '1H chemical shifts' 118 27904 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-06-13 . original BMRB . 27904 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27904 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29239081 _Citation.Full_citation . _Citation.Title ; Development and Validation of 2D Difference Intensity Analysis for Chemical Library Screening by Protein- Detected NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 448 _Citation.Page_last 458 _Citation.Year 2018 _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 John Egner . M. . . 27904 1 2 Davin Jensen . R. . . 27904 1 3 Michael Olp . D. . . 27904 1 4 Nolan Kennedy . W. . . 27904 1 5 Brian Volkman . F. . . 27904 1 6 Francis Peterson . C. . . 27904 1 7 Brian Smith . C. . . 27904 1 8 R Hill . Blake . . 27904 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27904 _Assembly.ID 1 _Assembly.Name hFis1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 hFis1 1 $hFis1 A . yes native no no . . . 27904 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hFis1 _Entity.Sf_category entity _Entity.Sf_framecode hFis1 _Entity.Entry_ID 27904 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hFis1 _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 ; MEAVLNELVSVEDLLKFEKK FQSEKAAGSVSKSTQFEYAW CLVRSKYNDDIRKGIVLLEE LLPKGSKEEQRDYVFYLAVG NYRLKEYEKALKYVRGLLQT EPQNNQAKELERLIDKAMKK DGLVG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27904 1 2 . GLU . 27904 1 3 . ALA . 27904 1 4 . VAL . 27904 1 5 . LEU . 27904 1 6 . ASN . 27904 1 7 . GLU . 27904 1 8 . LEU . 27904 1 9 . VAL . 27904 1 10 . SER . 27904 1 11 . VAL . 27904 1 12 . GLU . 27904 1 13 . ASP . 27904 1 14 . LEU . 27904 1 15 . LEU . 27904 1 16 . LYS . 27904 1 17 . PHE . 27904 1 18 . GLU . 27904 1 19 . LYS . 27904 1 20 . LYS . 27904 1 21 . PHE . 27904 1 22 . GLN . 27904 1 23 . SER . 27904 1 24 . GLU . 27904 1 25 . LYS . 27904 1 26 . ALA . 27904 1 27 . ALA . 27904 1 28 . GLY . 27904 1 29 . SER . 27904 1 30 . VAL . 27904 1 31 . SER . 27904 1 32 . LYS . 27904 1 33 . SER . 27904 1 34 . THR . 27904 1 35 . GLN . 27904 1 36 . PHE . 27904 1 37 . GLU . 27904 1 38 . TYR . 27904 1 39 . ALA . 27904 1 40 . TRP . 27904 1 41 . CYS . 27904 1 42 . LEU . 27904 1 43 . VAL . 27904 1 44 . ARG . 27904 1 45 . SER . 27904 1 46 . LYS . 27904 1 47 . TYR . 27904 1 48 . ASN . 27904 1 49 . ASP . 27904 1 50 . ASP . 27904 1 51 . ILE . 27904 1 52 . ARG . 27904 1 53 . LYS . 27904 1 54 . GLY . 27904 1 55 . ILE . 27904 1 56 . VAL . 27904 1 57 . LEU . 27904 1 58 . LEU . 27904 1 59 . GLU . 27904 1 60 . GLU . 27904 1 61 . LEU . 27904 1 62 . LEU . 27904 1 63 . PRO . 27904 1 64 . LYS . 27904 1 65 . GLY . 27904 1 66 . SER . 27904 1 67 . LYS . 27904 1 68 . GLU . 27904 1 69 . GLU . 27904 1 70 . GLN . 27904 1 71 . ARG . 27904 1 72 . ASP . 27904 1 73 . TYR . 27904 1 74 . VAL . 27904 1 75 . PHE . 27904 1 76 . TYR . 27904 1 77 . LEU . 27904 1 78 . ALA . 27904 1 79 . VAL . 27904 1 80 . GLY . 27904 1 81 . ASN . 27904 1 82 . TYR . 27904 1 83 . ARG . 27904 1 84 . LEU . 27904 1 85 . LYS . 27904 1 86 . GLU . 27904 1 87 . TYR . 27904 1 88 . GLU . 27904 1 89 . LYS . 27904 1 90 . ALA . 27904 1 91 . LEU . 27904 1 92 . LYS . 27904 1 93 . TYR . 27904 1 94 . VAL . 27904 1 95 . ARG . 27904 1 96 . GLY . 27904 1 97 . LEU . 27904 1 98 . LEU . 27904 1 99 . GLN . 27904 1 100 . THR . 27904 1 101 . GLU . 27904 1 102 . PRO . 27904 1 103 . GLN . 27904 1 104 . ASN . 27904 1 105 . ASN . 27904 1 106 . GLN . 27904 1 107 . ALA . 27904 1 108 . LYS . 27904 1 109 . GLU . 27904 1 110 . LEU . 27904 1 111 . GLU . 27904 1 112 . ARG . 27904 1 113 . LEU . 27904 1 114 . ILE . 27904 1 115 . ASP . 27904 1 116 . LYS . 27904 1 117 . ALA . 27904 1 118 . MET . 27904 1 119 . LYS . 27904 1 120 . LYS . 27904 1 121 . ASP . 27904 1 122 . GLY . 27904 1 123 . LEU . 27904 1 124 . VAL . 27904 1 125 . GLY . 27904 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 27904 1 . GLU 2 2 27904 1 . ALA 3 3 27904 1 . VAL 4 4 27904 1 . LEU 5 5 27904 1 . ASN 6 6 27904 1 . GLU 7 7 27904 1 . LEU 8 8 27904 1 . VAL 9 9 27904 1 . SER 10 10 27904 1 . VAL 11 11 27904 1 . GLU 12 12 27904 1 . ASP 13 13 27904 1 . LEU 14 14 27904 1 . LEU 15 15 27904 1 . LYS 16 16 27904 1 . PHE 17 17 27904 1 . GLU 18 18 27904 1 . LYS 19 19 27904 1 . LYS 20 20 27904 1 . PHE 21 21 27904 1 . GLN 22 22 27904 1 . SER 23 23 27904 1 . GLU 24 24 27904 1 . LYS 25 25 27904 1 . ALA 26 26 27904 1 . ALA 27 27 27904 1 . GLY 28 28 27904 1 . SER 29 29 27904 1 . VAL 30 30 27904 1 . SER 31 31 27904 1 . LYS 32 32 27904 1 . SER 33 33 27904 1 . THR 34 34 27904 1 . GLN 35 35 27904 1 . PHE 36 36 27904 1 . GLU 37 37 27904 1 . TYR 38 38 27904 1 . ALA 39 39 27904 1 . TRP 40 40 27904 1 . CYS 41 41 27904 1 . LEU 42 42 27904 1 . VAL 43 43 27904 1 . ARG 44 44 27904 1 . SER 45 45 27904 1 . LYS 46 46 27904 1 . TYR 47 47 27904 1 . ASN 48 48 27904 1 . ASP 49 49 27904 1 . ASP 50 50 27904 1 . ILE 51 51 27904 1 . ARG 52 52 27904 1 . LYS 53 53 27904 1 . GLY 54 54 27904 1 . ILE 55 55 27904 1 . VAL 56 56 27904 1 . LEU 57 57 27904 1 . LEU 58 58 27904 1 . GLU 59 59 27904 1 . GLU 60 60 27904 1 . LEU 61 61 27904 1 . LEU 62 62 27904 1 . PRO 63 63 27904 1 . LYS 64 64 27904 1 . GLY 65 65 27904 1 . SER 66 66 27904 1 . LYS 67 67 27904 1 . GLU 68 68 27904 1 . GLU 69 69 27904 1 . GLN 70 70 27904 1 . ARG 71 71 27904 1 . ASP 72 72 27904 1 . TYR 73 73 27904 1 . VAL 74 74 27904 1 . PHE 75 75 27904 1 . TYR 76 76 27904 1 . LEU 77 77 27904 1 . ALA 78 78 27904 1 . VAL 79 79 27904 1 . GLY 80 80 27904 1 . ASN 81 81 27904 1 . TYR 82 82 27904 1 . ARG 83 83 27904 1 . LEU 84 84 27904 1 . LYS 85 85 27904 1 . GLU 86 86 27904 1 . TYR 87 87 27904 1 . GLU 88 88 27904 1 . LYS 89 89 27904 1 . ALA 90 90 27904 1 . LEU 91 91 27904 1 . LYS 92 92 27904 1 . TYR 93 93 27904 1 . VAL 94 94 27904 1 . ARG 95 95 27904 1 . GLY 96 96 27904 1 . LEU 97 97 27904 1 . LEU 98 98 27904 1 . GLN 99 99 27904 1 . THR 100 100 27904 1 . GLU 101 101 27904 1 . PRO 102 102 27904 1 . GLN 103 103 27904 1 . ASN 104 104 27904 1 . ASN 105 105 27904 1 . GLN 106 106 27904 1 . ALA 107 107 27904 1 . LYS 108 108 27904 1 . GLU 109 109 27904 1 . LEU 110 110 27904 1 . GLU 111 111 27904 1 . ARG 112 112 27904 1 . LEU 113 113 27904 1 . ILE 114 114 27904 1 . ASP 115 115 27904 1 . LYS 116 116 27904 1 . ALA 117 117 27904 1 . MET 118 118 27904 1 . LYS 119 119 27904 1 . LYS 120 120 27904 1 . ASP 121 121 27904 1 . GLY 122 122 27904 1 . LEU 123 123 27904 1 . VAL 124 124 27904 1 . GLY 125 125 27904 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27904 _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 $hFis1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'Fis 1' . 27904 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27904 _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 $hFis1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21[pREP4] . . . . . pQE30 . . . 27904 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27904 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 27904 1 2 'sodium chloride' 'natural abundance' . . . . . . 175 . . mM . . . . 27904 1 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27904 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27904 1 5 hFis1 '[U-98% 13C; U-98% 15N]' . . 1 $hFis1 . . 0.96 . . mM . . . . 27904 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 27904 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.175 . M 27904 1 pH 7.4 . pH 27904 1 pressure 1 . atm 27904 1 temperature 298 . K 27904 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27904 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27904 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27904 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27904 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27904 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27904 2 stop_ save_ save_GARANT _Software.Sf_category software _Software.Sf_framecode GARANT _Software.Entry_ID 27904 _Software.ID 3 _Software.Type . _Software.Name GARANT _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels, Guntert, Billeter and Wuthrich' . . 27904 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27904 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27904 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27904 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III' . 500 . . . 27904 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27904 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27904 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27904 1 3 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27904 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27904 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27904 1 6 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27904 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27904 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27904 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27904 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27904 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27904 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27904 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27904 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 27904 1 2 '3D HN(CO)CA' . . . 27904 1 3 '3D HN(COCA)CB' . . . 27904 1 4 '3D HNCA' . . . 27904 1 5 '3D HNCACB' . . . 27904 1 6 '3D HCACO' . . . 27904 1 7 '3D C(CO)NH' . . . 27904 1 8 '2D 1H-15N HSQC' . . . 27904 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU C C 13 176.834 0.1 . . . . . . . 2 GLU C . 27904 1 2 . 1 1 2 2 GLU CA C 13 58.196 0.1 . . . . . . . 2 GLU CA . 27904 1 3 . 1 1 2 2 GLU CB C 13 30.401 0.1 . . . . . . . 2 GLU CB . 27904 1 4 . 1 1 2 2 GLU CG C 13 36.836 0.1 . . . . . . . 2 GLU CG . 27904 1 5 . 1 1 3 3 ALA H H 1 8.620 0.02 . . . . . . . 3 ALA H . 27904 1 6 . 1 1 3 3 ALA C C 13 178.556 0.1 . . . . . . . 3 ALA C . 27904 1 7 . 1 1 3 3 ALA CA C 13 53.668 0.1 . . . . . . . 3 ALA CA . 27904 1 8 . 1 1 3 3 ALA CB C 13 19.265 0.1 . . . . . . . 3 ALA CB . 27904 1 9 . 1 1 3 3 ALA N N 15 123.125 0.1 . . . . . . . 3 ALA N . 27904 1 10 . 1 1 4 4 VAL H H 1 7.973 0.02 . . . . . . . 4 VAL H . 27904 1 11 . 1 1 4 4 VAL C C 13 176.769 0.1 . . . . . . . 4 VAL C . 27904 1 12 . 1 1 4 4 VAL CA C 13 63.726 0.1 . . . . . . . 4 VAL CA . 27904 1 13 . 1 1 4 4 VAL CB C 13 32.921 0.1 . . . . . . . 4 VAL CB . 27904 1 14 . 1 1 4 4 VAL CG1 C 13 21.657 0.1 . . . . . . . 4 VAL CG1 . 27904 1 15 . 1 1 4 4 VAL N N 15 118.101 0.1 . . . . . . . 4 VAL N . 27904 1 16 . 1 1 5 5 LEU H H 1 8.150 0.02 . . . . . . . 5 LEU H . 27904 1 17 . 1 1 5 5 LEU C C 13 177.094 0.1 . . . . . . . 5 LEU C . 27904 1 18 . 1 1 5 5 LEU CA C 13 56.022 0.1 . . . . . . . 5 LEU CA . 27904 1 19 . 1 1 5 5 LEU CB C 13 42.481 0.1 . . . . . . . 5 LEU CB . 27904 1 20 . 1 1 5 5 LEU CG C 13 26.076 0.1 . . . . . . . 5 LEU CG . 27904 1 21 . 1 1 5 5 LEU CD1 C 13 23.929 0.1 . . . . . . . 5 LEU CD1 . 27904 1 22 . 1 1 5 5 LEU N N 15 120.562 0.1 . . . . . . . 5 LEU N . 27904 1 23 . 1 1 6 6 ASN H H 1 8.131 0.02 . . . . . . . 6 ASN H . 27904 1 24 . 1 1 6 6 ASN C C 13 174.837 0.1 . . . . . . . 6 ASN C . 27904 1 25 . 1 1 6 6 ASN CA C 13 53.802 0.1 . . . . . . . 6 ASN CA . 27904 1 26 . 1 1 6 6 ASN CB C 13 39.763 0.1 . . . . . . . 6 ASN CB . 27904 1 27 . 1 1 6 6 ASN N N 15 115.956 0.1 . . . . . . . 6 ASN N . 27904 1 28 . 1 1 7 7 GLU H H 1 7.799 0.02 . . . . . . . 7 GLU H . 27904 1 29 . 1 1 7 7 GLU C C 13 175.763 0.1 . . . . . . . 7 GLU C . 27904 1 30 . 1 1 7 7 GLU CA C 13 56.404 0.1 . . . . . . . 7 GLU CA . 27904 1 31 . 1 1 7 7 GLU CB C 13 30.924 0.1 . . . . . . . 7 GLU CB . 27904 1 32 . 1 1 7 7 GLU CG C 13 36.502 0.1 . . . . . . . 7 GLU CG . 27904 1 33 . 1 1 7 7 GLU N N 15 120.670 0.1 . . . . . . . 7 GLU N . 27904 1 34 . 1 1 8 8 LEU H H 1 8.364 0.02 . . . . . . . 8 LEU H . 27904 1 35 . 1 1 8 8 LEU C C 13 177.581 0.1 . . . . . . . 8 LEU C . 27904 1 36 . 1 1 8 8 LEU CA C 13 54.366 0.1 . . . . . . . 8 LEU CA . 27904 1 37 . 1 1 8 8 LEU CB C 13 42.684 0.1 . . . . . . . 8 LEU CB . 27904 1 38 . 1 1 8 8 LEU CG C 13 25.819 0.1 . . . . . . . 8 LEU CG . 27904 1 39 . 1 1 8 8 LEU CD1 C 13 23.044 0.1 . . . . . . . 8 LEU CD1 . 27904 1 40 . 1 1 8 8 LEU N N 15 124.448 0.1 . . . . . . . 8 LEU N . 27904 1 41 . 1 1 9 9 VAL H H 1 7.950 0.02 . . . . . . . 9 VAL H . 27904 1 42 . 1 1 9 9 VAL C C 13 174.398 0.1 . . . . . . . 9 VAL C . 27904 1 43 . 1 1 9 9 VAL CA C 13 61.137 0.1 . . . . . . . 9 VAL CA . 27904 1 44 . 1 1 9 9 VAL CB C 13 32.951 0.1 . . . . . . . 9 VAL CB . 27904 1 45 . 1 1 9 9 VAL CG1 C 13 22.477 0.1 . . . . . . . 9 VAL CG1 . 27904 1 46 . 1 1 9 9 VAL CG2 C 13 20.166 0.1 . . . . . . . 9 VAL CG2 . 27904 1 47 . 1 1 9 9 VAL N N 15 122.140 0.1 . . . . . . . 9 VAL N . 27904 1 48 . 1 1 10 10 SER H H 1 8.915 0.02 . . . . . . . 10 SER H . 27904 1 49 . 1 1 10 10 SER C C 13 175.811 0.1 . . . . . . . 10 SER C . 27904 1 50 . 1 1 10 10 SER CA C 13 57.587 0.1 . . . . . . . 10 SER CA . 27904 1 51 . 1 1 10 10 SER CB C 13 64.785 0.1 . . . . . . . 10 SER CB . 27904 1 52 . 1 1 10 10 SER N N 15 122.982 0.1 . . . . . . . 10 SER N . 27904 1 53 . 1 1 11 11 VAL H H 1 8.796 0.02 . . . . . . . 11 VAL H . 27904 1 54 . 1 1 11 11 VAL C C 13 177.857 0.1 . . . . . . . 11 VAL C . 27904 1 55 . 1 1 11 11 VAL CA C 13 66.350 0.1 . . . . . . . 11 VAL CA . 27904 1 56 . 1 1 11 11 VAL CB C 13 31.907 0.1 . . . . . . . 11 VAL CB . 27904 1 57 . 1 1 11 11 VAL CG1 C 13 21.839 0.1 . . . . . . . 11 VAL CG1 . 27904 1 58 . 1 1 11 11 VAL N N 15 123.753 0.1 . . . . . . . 11 VAL N . 27904 1 59 . 1 1 12 12 GLU H H 1 8.656 0.02 . . . . . . . 12 GLU H . 27904 1 60 . 1 1 12 12 GLU C C 13 179.449 0.1 . . . . . . . 12 GLU C . 27904 1 61 . 1 1 12 12 GLU CA C 13 60.413 0.1 . . . . . . . 12 GLU CA . 27904 1 62 . 1 1 12 12 GLU CB C 13 29.269 0.1 . . . . . . . 12 GLU CB . 27904 1 63 . 1 1 12 12 GLU CG C 13 37.044 0.1 . . . . . . . 12 GLU CG . 27904 1 64 . 1 1 12 12 GLU N N 15 118.358 0.1 . . . . . . . 12 GLU N . 27904 1 65 . 1 1 13 13 ASP H H 1 7.898 0.02 . . . . . . . 13 ASP H . 27904 1 66 . 1 1 13 13 ASP C C 13 177.419 0.1 . . . . . . . 13 ASP C . 27904 1 67 . 1 1 13 13 ASP CA C 13 57.882 0.1 . . . . . . . 13 ASP CA . 27904 1 68 . 1 1 13 13 ASP CB C 13 40.260 0.1 . . . . . . . 13 ASP CB . 27904 1 69 . 1 1 13 13 ASP N N 15 121.184 0.1 . . . . . . . 13 ASP N . 27904 1 70 . 1 1 14 14 LEU H H 1 7.952 0.02 . . . . . . . 14 LEU H . 27904 1 71 . 1 1 14 14 LEU C C 13 178.620 0.1 . . . . . . . 14 LEU C . 27904 1 72 . 1 1 14 14 LEU CA C 13 59.519 0.1 . . . . . . . 14 LEU CA . 27904 1 73 . 1 1 14 14 LEU CB C 13 42.041 0.1 . . . . . . . 14 LEU CB . 27904 1 74 . 1 1 14 14 LEU CG C 13 27.711 0.1 . . . . . . . 14 LEU CG . 27904 1 75 . 1 1 14 14 LEU CD1 C 13 25.367 0.1 . . . . . . . 14 LEU CD1 . 27904 1 76 . 1 1 14 14 LEU N N 15 121.184 0.1 . . . . . . . 14 LEU N . 27904 1 77 . 1 1 15 15 LEU H H 1 8.269 0.02 . . . . . . . 15 LEU H . 27904 1 78 . 1 1 15 15 LEU C C 13 179.514 0.1 . . . . . . . 15 LEU C . 27904 1 79 . 1 1 15 15 LEU CA C 13 58.234 0.1 . . . . . . . 15 LEU CA . 27904 1 80 . 1 1 15 15 LEU CB C 13 42.042 0.1 . . . . . . . 15 LEU CB . 27904 1 81 . 1 1 15 15 LEU CG C 13 27.129 0.1 . . . . . . . 15 LEU CG . 27904 1 82 . 1 1 15 15 LEU CD1 C 13 25.266 0.1 . . . . . . . 15 LEU CD1 . 27904 1 83 . 1 1 15 15 LEU CD2 C 13 23.824 0.1 . . . . . . . 15 LEU CD2 . 27904 1 84 . 1 1 15 15 LEU N N 15 117.073 0.1 . . . . . . . 15 LEU N . 27904 1 85 . 1 1 16 16 LYS H H 1 7.798 0.02 . . . . . . . 16 LYS H . 27904 1 86 . 1 1 16 16 LYS C C 13 180.082 0.1 . . . . . . . 16 LYS C . 27904 1 87 . 1 1 16 16 LYS CA C 13 60.120 0.1 . . . . . . . 16 LYS CA . 27904 1 88 . 1 1 16 16 LYS CB C 13 32.965 0.1 . . . . . . . 16 LYS CB . 27904 1 89 . 1 1 16 16 LYS CG C 13 24.513 0.1 . . . . . . . 16 LYS CG . 27904 1 90 . 1 1 16 16 LYS CD C 13 29.733 0.1 . . . . . . . 16 LYS CD . 27904 1 91 . 1 1 16 16 LYS N N 15 120.156 0.1 . . . . . . . 16 LYS N . 27904 1 92 . 1 1 17 17 PHE H H 1 8.327 0.02 . . . . . . . 17 PHE H . 27904 1 93 . 1 1 17 17 PHE C C 13 177.581 0.1 . . . . . . . 17 PHE C . 27904 1 94 . 1 1 17 17 PHE CA C 13 62.619 0.1 . . . . . . . 17 PHE CA . 27904 1 95 . 1 1 17 17 PHE CB C 13 38.484 0.1 . . . . . . . 17 PHE CB . 27904 1 96 . 1 1 17 17 PHE N N 15 118.615 0.1 . . . . . . . 17 PHE N . 27904 1 97 . 1 1 18 18 GLU H H 1 9.024 0.02 . . . . . . . 18 GLU H . 27904 1 98 . 1 1 18 18 GLU C C 13 178.296 0.1 . . . . . . . 18 GLU C . 27904 1 99 . 1 1 18 18 GLU CA C 13 60.276 0.1 . . . . . . . 18 GLU CA . 27904 1 100 . 1 1 18 18 GLU CB C 13 30.800 0.1 . . . . . . . 18 GLU CB . 27904 1 101 . 1 1 18 18 GLU CG C 13 36.744 0.1 . . . . . . . 18 GLU CG . 27904 1 102 . 1 1 18 18 GLU N N 15 124.267 0.1 . . . . . . . 18 GLU N . 27904 1 103 . 1 1 19 19 LYS H H 1 8.139 0.02 . . . . . . . 19 LYS H . 27904 1 104 . 1 1 19 19 LYS C C 13 179.757 0.1 . . . . . . . 19 LYS C . 27904 1 105 . 1 1 19 19 LYS CA C 13 59.467 0.1 . . . . . . . 19 LYS CA . 27904 1 106 . 1 1 19 19 LYS CB C 13 32.298 0.1 . . . . . . . 19 LYS CB . 27904 1 107 . 1 1 19 19 LYS CG C 13 25.506 0.1 . . . . . . . 19 LYS CG . 27904 1 108 . 1 1 19 19 LYS CD C 13 29.535 0.1 . . . . . . . 19 LYS CD . 27904 1 109 . 1 1 19 19 LYS CE C 13 40.665 0.1 . . . . . . . 19 LYS CE . 27904 1 110 . 1 1 19 19 LYS N N 15 118.615 0.1 . . . . . . . 19 LYS N . 27904 1 111 . 1 1 20 20 LYS H H 1 7.601 0.02 . . . . . . . 20 LYS H . 27904 1 112 . 1 1 20 20 LYS C C 13 178.231 0.1 . . . . . . . 20 LYS C . 27904 1 113 . 1 1 20 20 LYS CA C 13 60.065 0.1 . . . . . . . 20 LYS CA . 27904 1 114 . 1 1 20 20 LYS CB C 13 33.753 0.1 . . . . . . . 20 LYS CB . 27904 1 115 . 1 1 20 20 LYS CG C 13 25.571 0.1 . . . . . . . 20 LYS CG . 27904 1 116 . 1 1 20 20 LYS CD C 13 30.390 0.1 . . . . . . . 20 LYS CD . 27904 1 117 . 1 1 20 20 LYS CE C 13 42.649 0.1 . . . . . . . 20 LYS CE . 27904 1 118 . 1 1 20 20 LYS N N 15 121.441 0.1 . . . . . . . 20 LYS N . 27904 1 119 . 1 1 21 21 PHE H H 1 8.286 0.02 . . . . . . . 21 PHE H . 27904 1 120 . 1 1 21 21 PHE C C 13 176.656 0.1 . . . . . . . 21 PHE C . 27904 1 121 . 1 1 21 21 PHE CA C 13 62.124 0.1 . . . . . . . 21 PHE CA . 27904 1 122 . 1 1 21 21 PHE CB C 13 40.048 0.1 . . . . . . . 21 PHE CB . 27904 1 123 . 1 1 21 21 PHE N N 15 120.156 0.1 . . . . . . . 21 PHE N . 27904 1 124 . 1 1 22 22 GLN H H 1 8.907 0.02 . . . . . . . 22 GLN H . 27904 1 125 . 1 1 22 22 GLN C C 13 179.595 0.1 . . . . . . . 22 GLN C . 27904 1 126 . 1 1 22 22 GLN CA C 13 59.198 0.1 . . . . . . . 22 GLN CA . 27904 1 127 . 1 1 22 22 GLN CB C 13 28.406 0.1 . . . . . . . 22 GLN CB . 27904 1 128 . 1 1 22 22 GLN CG C 13 34.168 0.1 . . . . . . . 22 GLN CG . 27904 1 129 . 1 1 22 22 GLN N N 15 116.785 0.1 . . . . . . . 22 GLN N . 27904 1 130 . 1 1 23 23 SER H H 1 8.381 0.02 . . . . . . . 23 SER H . 27904 1 131 . 1 1 23 23 SER C C 13 177.386 0.1 . . . . . . . 23 SER C . 27904 1 132 . 1 1 23 23 SER CA C 13 61.616 0.1 . . . . . . . 23 SER CA . 27904 1 133 . 1 1 23 23 SER CB C 13 63.366 0.1 . . . . . . . 23 SER CB . 27904 1 134 . 1 1 23 23 SER N N 15 116.303 0.1 . . . . . . . 23 SER N . 27904 1 135 . 1 1 24 24 GLU H H 1 7.952 0.02 . . . . . . . 24 GLU H . 27904 1 136 . 1 1 24 24 GLU C C 13 178.604 0.1 . . . . . . . 24 GLU C . 27904 1 137 . 1 1 24 24 GLU CA C 13 60.319 0.1 . . . . . . . 24 GLU CA . 27904 1 138 . 1 1 24 24 GLU CB C 13 29.681 0.1 . . . . . . . 24 GLU CB . 27904 1 139 . 1 1 24 24 GLU CG C 13 37.392 0.1 . . . . . . . 24 GLU CG . 27904 1 140 . 1 1 24 24 GLU N N 15 123.262 0.1 . . . . . . . 24 GLU N . 27904 1 141 . 1 1 25 25 LYS H H 1 8.405 0.02 . . . . . . . 25 LYS H . 27904 1 142 . 1 1 25 25 LYS C C 13 180.001 0.1 . . . . . . . 25 LYS C . 27904 1 143 . 1 1 25 25 LYS CA C 13 59.450 0.1 . . . . . . . 25 LYS CA . 27904 1 144 . 1 1 25 25 LYS CB C 13 32.320 0.1 . . . . . . . 25 LYS CB . 27904 1 145 . 1 1 25 25 LYS CG C 13 24.709 0.1 . . . . . . . 25 LYS CG . 27904 1 146 . 1 1 25 25 LYS CD C 13 29.426 0.1 . . . . . . . 25 LYS CD . 27904 1 147 . 1 1 25 25 LYS CE C 13 46.075 0.1 . . . . . . . 25 LYS CE . 27904 1 148 . 1 1 25 25 LYS N N 15 120.062 0.1 . . . . . . . 25 LYS N . 27904 1 149 . 1 1 26 26 ALA H H 1 8.013 0.02 . . . . . . . 26 ALA H . 27904 1 150 . 1 1 26 26 ALA C C 13 178.929 0.1 . . . . . . . 26 ALA C . 27904 1 151 . 1 1 26 26 ALA CA C 13 54.976 0.1 . . . . . . . 26 ALA CA . 27904 1 152 . 1 1 26 26 ALA CB C 13 18.091 0.1 . . . . . . . 26 ALA CB . 27904 1 153 . 1 1 26 26 ALA N N 15 121.184 0.1 . . . . . . . 26 ALA N . 27904 1 154 . 1 1 27 27 ALA H H 1 7.424 0.02 . . . . . . . 27 ALA H . 27904 1 155 . 1 1 27 27 ALA C C 13 178.231 0.1 . . . . . . . 27 ALA C . 27904 1 156 . 1 1 27 27 ALA CA C 13 52.495 0.1 . . . . . . . 27 ALA CA . 27904 1 157 . 1 1 27 27 ALA CB C 13 19.336 0.1 . . . . . . . 27 ALA CB . 27904 1 158 . 1 1 27 27 ALA N N 15 118.855 0.1 . . . . . . . 27 ALA N . 27904 1 159 . 1 1 28 28 GLY H H 1 7.698 0.02 . . . . . . . 28 GLY H . 27904 1 160 . 1 1 28 28 GLY C C 13 173.538 0.1 . . . . . . . 28 GLY C . 27904 1 161 . 1 1 28 28 GLY CA C 13 45.934 0.1 . . . . . . . 28 GLY CA . 27904 1 162 . 1 1 28 28 GLY N N 15 106.297 0.1 . . . . . . . 28 GLY N . 27904 1 163 . 1 1 29 29 SER H H 1 7.690 0.02 . . . . . . . 29 SER H . 27904 1 164 . 1 1 29 29 SER C C 13 172.596 0.1 . . . . . . . 29 SER C . 27904 1 165 . 1 1 29 29 SER CA C 13 57.992 0.1 . . . . . . . 29 SER CA . 27904 1 166 . 1 1 29 29 SER CB C 13 64.379 0.1 . . . . . . . 29 SER CB . 27904 1 167 . 1 1 29 29 SER N N 15 114.761 0.1 . . . . . . . 29 SER N . 27904 1 168 . 1 1 30 30 VAL H H 1 8.616 0.02 . . . . . . . 30 VAL H . 27904 1 169 . 1 1 30 30 VAL C C 13 176.656 0.1 . . . . . . . 30 VAL C . 27904 1 170 . 1 1 30 30 VAL CA C 13 62.242 0.1 . . . . . . . 30 VAL CA . 27904 1 171 . 1 1 30 30 VAL CB C 13 32.749 0.1 . . . . . . . 30 VAL CB . 27904 1 172 . 1 1 30 30 VAL CG1 C 13 22.073 0.1 . . . . . . . 30 VAL CG1 . 27904 1 173 . 1 1 30 30 VAL N N 15 125.853 0.1 . . . . . . . 30 VAL N . 27904 1 174 . 1 1 31 31 SER H H 1 9.411 0.02 . . . . . . . 31 SER H . 27904 1 175 . 1 1 31 31 SER N N 15 127.092 0.1 . . . . . . . 31 SER N . 27904 1 176 . 1 1 32 32 LYS C C 13 179.189 0.1 . . . . . . . 32 LYS C . 27904 1 177 . 1 1 32 32 LYS CA C 13 60.380 0.1 . . . . . . . 32 LYS CA . 27904 1 178 . 1 1 32 32 LYS CB C 13 32.351 0.1 . . . . . . . 32 LYS CB . 27904 1 179 . 1 1 32 32 LYS CG C 13 25.059 0.1 . . . . . . . 32 LYS CG . 27904 1 180 . 1 1 32 32 LYS CD C 13 30.031 0.1 . . . . . . . 32 LYS CD . 27904 1 181 . 1 1 33 33 SER H H 1 8.403 0.02 . . . . . . . 33 SER H . 27904 1 182 . 1 1 33 33 SER C C 13 176.363 0.1 . . . . . . . 33 SER C . 27904 1 183 . 1 1 33 33 SER CA C 13 62.124 0.1 . . . . . . . 33 SER CA . 27904 1 184 . 1 1 33 33 SER N N 15 112.963 0.1 . . . . . . . 33 SER N . 27904 1 185 . 1 1 34 34 THR H H 1 7.796 0.02 . . . . . . . 34 THR H . 27904 1 186 . 1 1 34 34 THR C C 13 176.363 0.1 . . . . . . . 34 THR C . 27904 1 187 . 1 1 34 34 THR CA C 13 66.141 0.1 . . . . . . . 34 THR CA . 27904 1 188 . 1 1 34 34 THR CB C 13 67.917 0.1 . . . . . . . 34 THR CB . 27904 1 189 . 1 1 34 34 THR CG2 C 13 23.044 0.1 . . . . . . . 34 THR CG2 . 27904 1 190 . 1 1 34 34 THR N N 15 120.822 0.1 . . . . . . . 34 THR N . 27904 1 191 . 1 1 35 35 GLN H H 1 8.617 0.02 . . . . . . . 35 GLN H . 27904 1 192 . 1 1 35 35 GLN C C 13 177.094 0.1 . . . . . . . 35 GLN C . 27904 1 193 . 1 1 35 35 GLN CA C 13 61.843 0.1 . . . . . . . 35 GLN CA . 27904 1 194 . 1 1 35 35 GLN CB C 13 27.274 0.1 . . . . . . . 35 GLN CB . 27904 1 195 . 1 1 35 35 GLN CG C 13 34.976 0.1 . . . . . . . 35 GLN CG . 27904 1 196 . 1 1 35 35 GLN N N 15 121.954 0.1 . . . . . . . 35 GLN N . 27904 1 197 . 1 1 36 36 PHE H H 1 8.815 0.02 . . . . . . . 36 PHE H . 27904 1 198 . 1 1 36 36 PHE C C 13 175.616 0.1 . . . . . . . 36 PHE C . 27904 1 199 . 1 1 36 36 PHE CA C 13 62.138 0.1 . . . . . . . 36 PHE CA . 27904 1 200 . 1 1 36 36 PHE CB C 13 39.573 0.1 . . . . . . . 36 PHE CB . 27904 1 201 . 1 1 36 36 PHE N N 15 118.101 0.1 . . . . . . . 36 PHE N . 27904 1 202 . 1 1 37 37 GLU H H 1 8.639 0.02 . . . . . . . 37 GLU H . 27904 1 203 . 1 1 37 37 GLU C C 13 179.091 0.1 . . . . . . . 37 GLU C . 27904 1 204 . 1 1 37 37 GLU CA C 13 60.133 0.1 . . . . . . . 37 GLU CA . 27904 1 205 . 1 1 37 37 GLU CB C 13 29.868 0.1 . . . . . . . 37 GLU CB . 27904 1 206 . 1 1 37 37 GLU CG C 13 37.351 0.1 . . . . . . . 37 GLU CG . 27904 1 207 . 1 1 37 37 GLU N N 15 118.615 0.1 . . . . . . . 37 GLU N . 27904 1 208 . 1 1 38 38 TYR H H 1 8.110 0.02 . . . . . . . 38 TYR H . 27904 1 209 . 1 1 38 38 TYR C C 13 176.818 0.1 . . . . . . . 38 TYR C . 27904 1 210 . 1 1 38 38 TYR CA C 13 58.353 0.1 . . . . . . . 38 TYR CA . 27904 1 211 . 1 1 38 38 TYR CB C 13 38.325 0.1 . . . . . . . 38 TYR CB . 27904 1 212 . 1 1 38 38 TYR N N 15 116.559 0.1 . . . . . . . 38 TYR N . 27904 1 213 . 1 1 39 39 ALA H H 1 8.360 0.02 . . . . . . . 39 ALA H . 27904 1 214 . 1 1 39 39 ALA C C 13 178.068 0.1 . . . . . . . 39 ALA C . 27904 1 215 . 1 1 39 39 ALA CA C 13 55.819 0.1 . . . . . . . 39 ALA CA . 27904 1 216 . 1 1 39 39 ALA CB C 13 18.708 0.1 . . . . . . . 39 ALA CB . 27904 1 217 . 1 1 39 39 ALA N N 15 121.679 0.1 . . . . . . . 39 ALA N . 27904 1 218 . 1 1 40 40 TRP H H 1 8.944 0.02 . . . . . . . 40 TRP H . 27904 1 219 . 1 1 40 40 TRP C C 13 178.052 0.1 . . . . . . . 40 TRP C . 27904 1 220 . 1 1 40 40 TRP CA C 13 59.316 0.1 . . . . . . . 40 TRP CA . 27904 1 221 . 1 1 40 40 TRP CB C 13 28.187 0.1 . . . . . . . 40 TRP CB . 27904 1 222 . 1 1 40 40 TRP N N 15 117.844 0.1 . . . . . . . 40 TRP N . 27904 1 223 . 1 1 41 41 CYS H H 1 7.302 0.02 . . . . . . . 41 CYS H . 27904 1 224 . 1 1 41 41 CYS C C 13 176.250 0.1 . . . . . . . 41 CYS C . 27904 1 225 . 1 1 41 41 CYS CA C 13 64.081 0.1 . . . . . . . 41 CYS CA . 27904 1 226 . 1 1 41 41 CYS N N 15 116.303 0.1 . . . . . . . 41 CYS N . 27904 1 227 . 1 1 42 42 LEU H H 1 8.072 0.02 . . . . . . . 42 LEU H . 27904 1 228 . 1 1 42 42 LEU C C 13 180.066 0.1 . . . . . . . 42 LEU C . 27904 1 229 . 1 1 42 42 LEU CA C 13 58.658 0.1 . . . . . . . 42 LEU CA . 27904 1 230 . 1 1 42 42 LEU CB C 13 40.454 0.1 . . . . . . . 42 LEU CB . 27904 1 231 . 1 1 42 42 LEU CG C 13 24.685 0.1 . . . . . . . 42 LEU CG . 27904 1 232 . 1 1 42 42 LEU CD1 C 13 22.730 0.1 . . . . . . . 42 LEU CD1 . 27904 1 233 . 1 1 42 42 LEU N N 15 120.156 0.1 . . . . . . . 42 LEU N . 27904 1 234 . 1 1 43 43 VAL H H 1 8.266 0.02 . . . . . . . 43 VAL H . 27904 1 235 . 1 1 43 43 VAL C C 13 174.915 0.1 . . . . . . . 43 VAL C . 27904 1 236 . 1 1 43 43 VAL CA C 13 64.639 0.1 . . . . . . . 43 VAL CA . 27904 1 237 . 1 1 43 43 VAL CB C 13 31.634 0.1 . . . . . . . 43 VAL CB . 27904 1 238 . 1 1 43 43 VAL CG1 C 13 21.657 0.1 . . . . . . . 43 VAL CG1 . 27904 1 239 . 1 1 43 43 VAL CG2 C 13 19.992 0.1 . . . . . . . 43 VAL CG2 . 27904 1 240 . 1 1 43 43 VAL N N 15 109.011 0.1 . . . . . . . 43 VAL N . 27904 1 241 . 1 1 44 44 ARG H H 1 6.868 0.02 . . . . . . . 44 ARG H . 27904 1 242 . 1 1 44 44 ARG C C 13 174.853 0.1 . . . . . . . 44 ARG C . 27904 1 243 . 1 1 44 44 ARG CA C 13 55.620 0.1 . . . . . . . 44 ARG CA . 27904 1 244 . 1 1 44 44 ARG CB C 13 30.924 0.1 . . . . . . . 44 ARG CB . 27904 1 245 . 1 1 44 44 ARG CG C 13 27.484 0.1 . . . . . . . 44 ARG CG . 27904 1 246 . 1 1 44 44 ARG CD C 13 43.716 0.1 . . . . . . . 44 ARG CD . 27904 1 247 . 1 1 44 44 ARG N N 15 117.314 0.1 . . . . . . . 44 ARG N . 27904 1 248 . 1 1 45 45 SER H H 1 7.152 0.02 . . . . . . . 45 SER H . 27904 1 249 . 1 1 45 45 SER C C 13 175.324 0.1 . . . . . . . 45 SER C . 27904 1 250 . 1 1 45 45 SER CA C 13 57.248 0.1 . . . . . . . 45 SER CA . 27904 1 251 . 1 1 45 45 SER CB C 13 64.712 0.1 . . . . . . . 45 SER CB . 27904 1 252 . 1 1 45 45 SER N N 15 113.220 0.1 . . . . . . . 45 SER N . 27904 1 253 . 1 1 46 46 LYS H H 1 8.029 0.02 . . . . . . . 46 LYS H . 27904 1 254 . 1 1 46 46 LYS C C 13 176.558 0.1 . . . . . . . 46 LYS C . 27904 1 255 . 1 1 46 46 LYS CA C 13 58.398 0.1 . . . . . . . 46 LYS CA . 27904 1 256 . 1 1 46 46 LYS CB C 13 33.187 0.1 . . . . . . . 46 LYS CB . 27904 1 257 . 1 1 46 46 LYS CG C 13 24.379 0.1 . . . . . . . 46 LYS CG . 27904 1 258 . 1 1 46 46 LYS CD C 13 29.833 0.1 . . . . . . . 46 LYS CD . 27904 1 259 . 1 1 46 46 LYS N N 15 121.954 0.1 . . . . . . . 46 LYS N . 27904 1 260 . 1 1 47 47 TYR H H 1 8.310 0.02 . . . . . . . 47 TYR H . 27904 1 261 . 1 1 47 47 TYR N N 15 118.615 0.1 . . . . . . . 47 TYR N . 27904 1 262 . 1 1 48 48 ASN C C 13 177.273 0.1 . . . . . . . 48 ASN C . 27904 1 263 . 1 1 48 48 ASN CA C 13 56.857 0.1 . . . . . . . 48 ASN CA . 27904 1 264 . 1 1 48 48 ASN CB C 13 38.012 0.1 . . . . . . . 48 ASN CB . 27904 1 265 . 1 1 49 49 ASP H H 1 9.024 0.02 . . . . . . . 49 ASP H . 27904 1 266 . 1 1 49 49 ASP C C 13 179.108 0.1 . . . . . . . 49 ASP C . 27904 1 267 . 1 1 49 49 ASP CA C 13 57.583 0.041 . . . . . . . 49 ASP CA . 27904 1 268 . 1 1 49 49 ASP CB C 13 40.318 0.136 . . . . . . . 49 ASP CB . 27904 1 269 . 1 1 49 49 ASP N N 15 117.587 0.1 . . . . . . . 49 ASP N . 27904 1 270 . 1 1 50 50 ASP H H 1 7.075 0.02 . . . . . . . 50 ASP H . 27904 1 271 . 1 1 50 50 ASP C C 13 176.721 0.1 . . . . . . . 50 ASP C . 27904 1 272 . 1 1 50 50 ASP CA C 13 57.213 0.1 . . . . . . . 50 ASP CA . 27904 1 273 . 1 1 50 50 ASP CB C 13 40.597 0.1 . . . . . . . 50 ASP CB . 27904 1 274 . 1 1 50 50 ASP N N 15 120.156 0.1 . . . . . . . 50 ASP N . 27904 1 275 . 1 1 51 51 ILE H H 1 7.601 0.02 . . . . . . . 51 ILE H . 27904 1 276 . 1 1 51 51 ILE C C 13 178.832 0.1 . . . . . . . 51 ILE C . 27904 1 277 . 1 1 51 51 ILE CA C 13 65.953 0.1 . . . . . . . 51 ILE CA . 27904 1 278 . 1 1 51 51 ILE CB C 13 38.832 0.1 . . . . . . . 51 ILE CB . 27904 1 279 . 1 1 51 51 ILE CG2 C 13 18.822 0.1 . . . . . . . 51 ILE CG2 . 27904 1 280 . 1 1 51 51 ILE CD1 C 13 14.534 0.1 . . . . . . . 51 ILE CD1 . 27904 1 281 . 1 1 51 51 ILE N N 15 121.441 0.1 . . . . . . . 51 ILE N . 27904 1 282 . 1 1 52 52 ARG H H 1 8.031 0.02 . . . . . . . 52 ARG H . 27904 1 283 . 1 1 52 52 ARG C C 13 178.458 0.1 . . . . . . . 52 ARG C . 27904 1 284 . 1 1 52 52 ARG CA C 13 60.061 0.1 . . . . . . . 52 ARG CA . 27904 1 285 . 1 1 52 52 ARG CB C 13 30.316 0.1 . . . . . . . 52 ARG CB . 27904 1 286 . 1 1 52 52 ARG CD C 13 43.338 0.1 . . . . . . . 52 ARG CD . 27904 1 287 . 1 1 52 52 ARG N N 15 115.971 0.1 . . . . . . . 52 ARG N . 27904 1 288 . 1 1 53 53 LYS H H 1 7.428 0.02 . . . . . . . 53 LYS H . 27904 1 289 . 1 1 53 53 LYS C C 13 178.637 0.1 . . . . . . . 53 LYS C . 27904 1 290 . 1 1 53 53 LYS CA C 13 59.833 0.1 . . . . . . . 53 LYS CA . 27904 1 291 . 1 1 53 53 LYS CB C 13 32.722 0.1 . . . . . . . 53 LYS CB . 27904 1 292 . 1 1 53 53 LYS CG C 13 25.204 0.1 . . . . . . . 53 LYS CG . 27904 1 293 . 1 1 53 53 LYS CD C 13 30.091 0.1 . . . . . . . 53 LYS CD . 27904 1 294 . 1 1 53 53 LYS N N 15 120.108 0.1 . . . . . . . 53 LYS N . 27904 1 295 . 1 1 54 54 GLY H H 1 8.510 0.02 . . . . . . . 54 GLY H . 27904 1 296 . 1 1 54 54 GLY C C 13 174.788 0.1 . . . . . . . 54 GLY C . 27904 1 297 . 1 1 54 54 GLY CA C 13 48.722 0.1 . . . . . . . 54 GLY CA . 27904 1 298 . 1 1 54 54 GLY N N 15 107.825 0.1 . . . . . . . 54 GLY N . 27904 1 299 . 1 1 55 55 ILE H H 1 8.231 0.02 . . . . . . . 55 ILE H . 27904 1 300 . 1 1 55 55 ILE C C 13 177.500 0.1 . . . . . . . 55 ILE C . 27904 1 301 . 1 1 55 55 ILE CA C 13 65.799 0.1 . . . . . . . 55 ILE CA . 27904 1 302 . 1 1 55 55 ILE CB C 13 38.177 0.1 . . . . . . . 55 ILE CB . 27904 1 303 . 1 1 55 55 ILE CG1 C 13 30.071 0.1 . . . . . . . 55 ILE CG1 . 27904 1 304 . 1 1 55 55 ILE CG2 C 13 17.327 0.1 . . . . . . . 55 ILE CG2 . 27904 1 305 . 1 1 55 55 ILE CD1 C 13 14.997 0.1 . . . . . . . 55 ILE CD1 . 27904 1 306 . 1 1 55 55 ILE N N 15 121.115 0.1 . . . . . . . 55 ILE N . 27904 1 307 . 1 1 56 56 VAL H H 1 7.596 0.02 . . . . . . . 56 VAL H . 27904 1 308 . 1 1 56 56 VAL C C 13 179.449 0.1 . . . . . . . 56 VAL C . 27904 1 309 . 1 1 56 56 VAL CA C 13 66.915 0.1 . . . . . . . 56 VAL CA . 27904 1 310 . 1 1 56 56 VAL CB C 13 31.836 0.1 . . . . . . . 56 VAL CB . 27904 1 311 . 1 1 56 56 VAL CG1 C 13 21.496 0.1 . . . . . . . 56 VAL CG1 . 27904 1 312 . 1 1 56 56 VAL N N 15 119.947 0.1 . . . . . . . 56 VAL N . 27904 1 313 . 1 1 57 57 LEU H H 1 7.803 0.02 . . . . . . . 57 LEU H . 27904 1 314 . 1 1 57 57 LEU C C 13 180.699 0.1 . . . . . . . 57 LEU C . 27904 1 315 . 1 1 57 57 LEU CA C 13 57.985 0.1 . . . . . . . 57 LEU CA . 27904 1 316 . 1 1 57 57 LEU CB C 13 42.988 0.1 . . . . . . . 57 LEU CB . 27904 1 317 . 1 1 57 57 LEU CG C 13 26.964 0.1 . . . . . . . 57 LEU CG . 27904 1 318 . 1 1 57 57 LEU CD1 C 13 22.633 0.1 . . . . . . . 57 LEU CD1 . 27904 1 319 . 1 1 57 57 LEU N N 15 118.033 0.1 . . . . . . . 57 LEU N . 27904 1 320 . 1 1 58 58 LEU H H 1 8.242 0.02 . . . . . . . 58 LEU H . 27904 1 321 . 1 1 58 58 LEU C C 13 179.010 0.1 . . . . . . . 58 LEU C . 27904 1 322 . 1 1 58 58 LEU CA C 13 58.301 0.1 . . . . . . . 58 LEU CA . 27904 1 323 . 1 1 58 58 LEU CB C 13 42.361 0.1 . . . . . . . 58 LEU CB . 27904 1 324 . 1 1 58 58 LEU CG C 13 26.409 0.1 . . . . . . . 58 LEU CG . 27904 1 325 . 1 1 58 58 LEU CD1 C 13 24.132 0.1 . . . . . . . 58 LEU CD1 . 27904 1 326 . 1 1 58 58 LEU N N 15 120.413 0.1 . . . . . . . 58 LEU N . 27904 1 327 . 1 1 59 59 GLU H H 1 8.832 0.02 . . . . . . . 59 GLU H . 27904 1 328 . 1 1 59 59 GLU C C 13 180.033 0.1 . . . . . . . 59 GLU C . 27904 1 329 . 1 1 59 59 GLU CA C 13 60.413 0.1 . . . . . . . 59 GLU CA . 27904 1 330 . 1 1 59 59 GLU CG C 13 38.697 0.1 . . . . . . . 59 GLU CG . 27904 1 331 . 1 1 59 59 GLU N N 15 119.642 0.1 . . . . . . . 59 GLU N . 27904 1 332 . 1 1 60 60 GLU H H 1 7.756 0.02 . . . . . . . 60 GLU H . 27904 1 333 . 1 1 60 60 GLU C C 13 178.377 0.1 . . . . . . . 60 GLU C . 27904 1 334 . 1 1 60 60 GLU CA C 13 58.892 0.1 . . . . . . . 60 GLU CA . 27904 1 335 . 1 1 60 60 GLU CB C 13 30.620 0.1 . . . . . . . 60 GLU CB . 27904 1 336 . 1 1 60 60 GLU CG C 13 36.952 0.1 . . . . . . . 60 GLU CG . 27904 1 337 . 1 1 60 60 GLU N N 15 117.844 0.1 . . . . . . . 60 GLU N . 27904 1 338 . 1 1 61 61 LEU H H 1 7.127 0.02 . . . . . . . 61 LEU H . 27904 1 339 . 1 1 61 61 LEU C C 13 178.669 0.1 . . . . . . . 61 LEU C . 27904 1 340 . 1 1 61 61 LEU CA C 13 56.174 0.1 . . . . . . . 61 LEU CA . 27904 1 341 . 1 1 61 61 LEU CB C 13 42.481 0.1 . . . . . . . 61 LEU CB . 27904 1 342 . 1 1 61 61 LEU CG C 13 25.411 0.1 . . . . . . . 61 LEU CG . 27904 1 343 . 1 1 61 61 LEU CD1 C 13 23.298 0.1 . . . . . . . 61 LEU CD1 . 27904 1 344 . 1 1 61 61 LEU N N 15 116.273 0.1 . . . . . . . 61 LEU N . 27904 1 345 . 1 1 62 62 LEU H H 1 7.479 0.02 . . . . . . . 62 LEU H . 27904 1 346 . 1 1 62 62 LEU N N 15 118.053 0.1 . . . . . . . 62 LEU N . 27904 1 347 . 1 1 63 63 PRO C C 13 177.776 0.1 . . . . . . . 63 PRO C . 27904 1 348 . 1 1 63 63 PRO CA C 13 65.095 0.1 . . . . . . . 63 PRO CA . 27904 1 349 . 1 1 63 63 PRO CB C 13 31.735 0.1 . . . . . . . 63 PRO CB . 27904 1 350 . 1 1 63 63 PRO CG C 13 28.039 0.1 . . . . . . . 63 PRO CG . 27904 1 351 . 1 1 64 64 LYS H H 1 7.908 0.02 . . . . . . . 64 LYS H . 27904 1 352 . 1 1 64 64 LYS C C 13 177.597 0.1 . . . . . . . 64 LYS C . 27904 1 353 . 1 1 64 64 LYS CA C 13 56.066 0.1 . . . . . . . 64 LYS CA . 27904 1 354 . 1 1 64 64 LYS CB C 13 33.763 0.1 . . . . . . . 64 LYS CB . 27904 1 355 . 1 1 64 64 LYS CG C 13 25.669 0.1 . . . . . . . 64 LYS CG . 27904 1 356 . 1 1 64 64 LYS CD C 13 29.693 0.1 . . . . . . . 64 LYS CD . 27904 1 357 . 1 1 64 64 LYS N N 15 115.188 0.1 . . . . . . . 64 LYS N . 27904 1 358 . 1 1 65 65 GLY H H 1 7.905 0.02 . . . . . . . 65 GLY H . 27904 1 359 . 1 1 65 65 GLY C C 13 174.496 0.1 . . . . . . . 65 GLY C . 27904 1 360 . 1 1 65 65 GLY CA C 13 46.344 0.1 . . . . . . . 65 GLY CA . 27904 1 361 . 1 1 65 65 GLY N N 15 106.283 0.1 . . . . . . . 65 GLY N . 27904 1 362 . 1 1 66 66 SER H H 1 9.694 0.02 . . . . . . . 66 SER H . 27904 1 363 . 1 1 66 66 SER N N 15 120.413 0.1 . . . . . . . 66 SER N . 27904 1 364 . 1 1 67 67 LYS C C 13 179.140 0.1 . . . . . . . 67 LYS C . 27904 1 365 . 1 1 67 67 LYS CA C 13 60.482 0.1 . . . . . . . 67 LYS CA . 27904 1 366 . 1 1 67 67 LYS CB C 13 32.039 0.1 . . . . . . . 67 LYS CB . 27904 1 367 . 1 1 67 67 LYS CG C 13 25.039 0.1 . . . . . . . 67 LYS CG . 27904 1 368 . 1 1 67 67 LYS CD C 13 29.425 0.1 . . . . . . . 67 LYS CD . 27904 1 369 . 1 1 67 67 LYS CE C 13 42.206 0.1 . . . . . . . 67 LYS CE . 27904 1 370 . 1 1 68 68 GLU H H 1 8.519 0.02 . . . . . . . 68 GLU H . 27904 1 371 . 1 1 68 68 GLU C C 13 178.897 0.1 . . . . . . . 68 GLU C . 27904 1 372 . 1 1 68 68 GLU CA C 13 60.501 0.1 . . . . . . . 68 GLU CA . 27904 1 373 . 1 1 68 68 GLU CB C 13 29.606 0.1 . . . . . . . 68 GLU CB . 27904 1 374 . 1 1 68 68 GLU CG C 13 37.319 0.1 . . . . . . . 68 GLU CG . 27904 1 375 . 1 1 68 68 GLU N N 15 117.844 0.1 . . . . . . . 68 GLU N . 27904 1 376 . 1 1 69 69 GLU H H 1 7.406 0.02 . . . . . . . 69 GLU H . 27904 1 377 . 1 1 69 69 GLU C C 13 177.809 0.1 . . . . . . . 69 GLU C . 27904 1 378 . 1 1 69 69 GLU CA C 13 58.507 0.1 . . . . . . . 69 GLU CA . 27904 1 379 . 1 1 69 69 GLU CB C 13 29.801 0.1 . . . . . . . 69 GLU CB . 27904 1 380 . 1 1 69 69 GLU CG C 13 37.319 0.1 . . . . . . . 69 GLU CG . 27904 1 381 . 1 1 69 69 GLU N N 15 120.670 0.1 . . . . . . . 69 GLU N . 27904 1 382 . 1 1 70 70 GLN H H 1 8.567 0.02 . . . . . . . 70 GLN H . 27904 1 383 . 1 1 70 70 GLN C C 13 177.581 0.1 . . . . . . . 70 GLN C . 27904 1 384 . 1 1 70 70 GLN CA C 13 59.874 0.1 . . . . . . . 70 GLN CA . 27904 1 385 . 1 1 70 70 GLN CB C 13 28.924 0.1 . . . . . . . 70 GLN CB . 27904 1 386 . 1 1 70 70 GLN CG C 13 34.938 0.1 . . . . . . . 70 GLN CG . 27904 1 387 . 1 1 70 70 GLN N N 15 114.247 0.1 . . . . . . . 70 GLN N . 27904 1 388 . 1 1 71 71 ARG H H 1 7.123 0.02 . . . . . . . 71 ARG H . 27904 1 389 . 1 1 71 71 ARG C C 13 178.020 0.1 . . . . . . . 71 ARG C . 27904 1 390 . 1 1 71 71 ARG CA C 13 59.925 0.1 . . . . . . . 71 ARG CA . 27904 1 391 . 1 1 71 71 ARG CB C 13 29.707 0.1 . . . . . . . 71 ARG CB . 27904 1 392 . 1 1 71 71 ARG CG C 13 27.295 0.1 . . . . . . . 71 ARG CG . 27904 1 393 . 1 1 71 71 ARG CD C 13 43.835 0.1 . . . . . . . 71 ARG CD . 27904 1 394 . 1 1 71 71 ARG N N 15 116.800 0.1 . . . . . . . 71 ARG N . 27904 1 395 . 1 1 72 72 ASP H H 1 6.844 0.02 . . . . . . . 72 ASP H . 27904 1 396 . 1 1 72 72 ASP C C 13 178.442 0.1 . . . . . . . 72 ASP C . 27904 1 397 . 1 1 72 72 ASP CA C 13 57.511 0.1 . . . . . . . 72 ASP CA . 27904 1 398 . 1 1 72 72 ASP CB C 13 40.420 0.1 . . . . . . . 72 ASP CB . 27904 1 399 . 1 1 72 72 ASP N N 15 118.823 0.1 . . . . . . . 72 ASP N . 27904 1 400 . 1 1 73 73 TYR H H 1 8.228 0.02 . . . . . . . 73 TYR H . 27904 1 401 . 1 1 73 73 TYR C C 13 178.539 0.1 . . . . . . . 73 TYR C . 27904 1 402 . 1 1 73 73 TYR CA C 13 58.567 0.1 . . . . . . . 73 TYR CA . 27904 1 403 . 1 1 73 73 TYR CB C 13 36.804 0.1 . . . . . . . 73 TYR CB . 27904 1 404 . 1 1 73 73 TYR N N 15 118.872 0.1 . . . . . . . 73 TYR N . 27904 1 405 . 1 1 74 74 VAL H H 1 8.793 0.02 . . . . . . . 74 VAL H . 27904 1 406 . 1 1 74 74 VAL C C 13 177.711 0.1 . . . . . . . 74 VAL C . 27904 1 407 . 1 1 74 74 VAL CA C 13 66.574 0.1 . . . . . . . 74 VAL CA . 27904 1 408 . 1 1 74 74 VAL CB C 13 31.735 0.1 . . . . . . . 74 VAL CB . 27904 1 409 . 1 1 74 74 VAL CG1 C 13 23.661 0.1 . . . . . . . 74 VAL CG1 . 27904 1 410 . 1 1 74 74 VAL N N 15 115.490 0.1 . . . . . . . 74 VAL N . 27904 1 411 . 1 1 75 75 PHE H H 1 7.955 0.02 . . . . . . . 75 PHE H . 27904 1 412 . 1 1 75 75 PHE C C 13 177.013 0.1 . . . . . . . 75 PHE C . 27904 1 413 . 1 1 75 75 PHE CA C 13 63.163 0.1 . . . . . . . 75 PHE CA . 27904 1 414 . 1 1 75 75 PHE CB C 13 39.297 0.1 . . . . . . . 75 PHE CB . 27904 1 415 . 1 1 75 75 PHE N N 15 120.334 0.1 . . . . . . . 75 PHE N . 27904 1 416 . 1 1 76 76 TYR H H 1 8.236 0.02 . . . . . . . 76 TYR H . 27904 1 417 . 1 1 76 76 TYR C C 13 178.442 0.1 . . . . . . . 76 TYR C . 27904 1 418 . 1 1 76 76 TYR CA C 13 63.777 0.1 . . . . . . . 76 TYR CA . 27904 1 419 . 1 1 76 76 TYR CB C 13 38.020 0.1 . . . . . . . 76 TYR CB . 27904 1 420 . 1 1 76 76 TYR N N 15 114.700 0.1 . . . . . . . 76 TYR N . 27904 1 421 . 1 1 77 77 LEU H H 1 8.644 0.02 . . . . . . . 77 LEU H . 27904 1 422 . 1 1 77 77 LEU C C 13 180.537 0.1 . . . . . . . 77 LEU C . 27904 1 423 . 1 1 77 77 LEU CA C 13 58.670 0.1 . . . . . . . 77 LEU CA . 27904 1 424 . 1 1 77 77 LEU CB C 13 41.062 0.1 . . . . . . . 77 LEU CB . 27904 1 425 . 1 1 77 77 LEU CG C 13 27.422 0.1 . . . . . . . 77 LEU CG . 27904 1 426 . 1 1 77 77 LEU CD1 C 13 25.041 0.1 . . . . . . . 77 LEU CD1 . 27904 1 427 . 1 1 77 77 LEU N N 15 124.780 0.1 . . . . . . . 77 LEU N . 27904 1 428 . 1 1 78 78 ALA H H 1 8.311 0.02 . . . . . . . 78 ALA H . 27904 1 429 . 1 1 78 78 ALA C C 13 179.026 0.1 . . . . . . . 78 ALA C . 27904 1 430 . 1 1 78 78 ALA CA C 13 56.676 0.1 . . . . . . . 78 ALA CA . 27904 1 431 . 1 1 78 78 ALA CB C 13 18.758 0.1 . . . . . . . 78 ALA CB . 27904 1 432 . 1 1 78 78 ALA N N 15 125.459 0.1 . . . . . . . 78 ALA N . 27904 1 433 . 1 1 79 79 VAL H H 1 8.285 0.02 . . . . . . . 79 VAL H . 27904 1 434 . 1 1 79 79 VAL C C 13 178.344 0.1 . . . . . . . 79 VAL C . 27904 1 435 . 1 1 79 79 VAL CA C 13 67.731 0.1 . . . . . . . 79 VAL CA . 27904 1 436 . 1 1 79 79 VAL CB C 13 32.445 0.1 . . . . . . . 79 VAL CB . 27904 1 437 . 1 1 79 79 VAL CG1 C 13 23.889 0.1 . . . . . . . 79 VAL CG1 . 27904 1 438 . 1 1 79 79 VAL CG2 C 13 21.330 0.1 . . . . . . . 79 VAL CG2 . 27904 1 439 . 1 1 79 79 VAL N N 15 118.615 0.1 . . . . . . . 79 VAL N . 27904 1 440 . 1 1 80 80 GLY H H 1 9.046 0.02 . . . . . . . 80 GLY H . 27904 1 441 . 1 1 80 80 GLY C C 13 174.496 0.1 . . . . . . . 80 GLY C . 27904 1 442 . 1 1 80 80 GLY CA C 13 48.480 0.1 . . . . . . . 80 GLY CA . 27904 1 443 . 1 1 80 80 GLY N N 15 105.219 0.1 . . . . . . . 80 GLY N . 27904 1 444 . 1 1 81 81 ASN H H 1 8.070 0.02 . . . . . . . 81 ASN H . 27904 1 445 . 1 1 81 81 ASN C C 13 177.127 0.1 . . . . . . . 81 ASN C . 27904 1 446 . 1 1 81 81 ASN CA C 13 58.607 0.1 . . . . . . . 81 ASN CA . 27904 1 447 . 1 1 81 81 ASN CB C 13 38.881 0.1 . . . . . . . 81 ASN CB . 27904 1 448 . 1 1 81 81 ASN N N 15 117.539 0.1 . . . . . . . 81 ASN N . 27904 1 449 . 1 1 82 82 TYR H H 1 8.814 0.1 . . . . . . . 82 TYR H . 27904 1 450 . 1 1 82 82 TYR C C 13 178.767 0.1 . . . . . . . 82 TYR C . 27904 1 451 . 1 1 82 82 TYR CA C 13 61.851 0.1 . . . . . . . 82 TYR CA . 27904 1 452 . 1 1 82 82 TYR CB C 13 38.020 0.1 . . . . . . . 82 TYR CB . 27904 1 453 . 1 1 82 82 TYR N N 15 122.606 0.1 . . . . . . . 82 TYR N . 27904 1 454 . 1 1 83 83 ARG H H 1 8.598 0.02 . . . . . . . 83 ARG H . 27904 1 455 . 1 1 83 83 ARG C C 13 177.711 0.1 . . . . . . . 83 ARG C . 27904 1 456 . 1 1 83 83 ARG CA C 13 60.229 0.1 . . . . . . . 83 ARG CA . 27904 1 457 . 1 1 83 83 ARG CB C 13 29.745 0.1 . . . . . . . 83 ARG CB . 27904 1 458 . 1 1 83 83 ARG CD C 13 42.854 0.1 . . . . . . . 83 ARG CD . 27904 1 459 . 1 1 83 83 ARG N N 15 120.813 0.1 . . . . . . . 83 ARG N . 27904 1 460 . 1 1 84 84 LEU H H 1 7.420 0.02 . . . . . . . 84 LEU H . 27904 1 461 . 1 1 84 84 LEU C C 13 175.779 0.1 . . . . . . . 84 LEU C . 27904 1 462 . 1 1 84 84 LEU CA C 13 54.955 0.1 . . . . . . . 84 LEU CA . 27904 1 463 . 1 1 84 84 LEU CB C 13 43.394 0.1 . . . . . . . 84 LEU CB . 27904 1 464 . 1 1 84 84 LEU CG C 13 26.820 0.1 . . . . . . . 84 LEU CG . 27904 1 465 . 1 1 84 84 LEU CD1 C 13 23.241 0.1 . . . . . . . 84 LEU CD1 . 27904 1 466 . 1 1 84 84 LEU N N 15 117.764 0.1 . . . . . . . 84 LEU N . 27904 1 467 . 1 1 85 85 LYS H H 1 7.673 0.02 . . . . . . . 85 LYS H . 27904 1 468 . 1 1 85 85 LYS C C 13 175.957 0.1 . . . . . . . 85 LYS C . 27904 1 469 . 1 1 85 85 LYS CA C 13 57.674 0.1 . . . . . . . 85 LYS CA . 27904 1 470 . 1 1 85 85 LYS CB C 13 28.896 0.1 . . . . . . . 85 LYS CB . 27904 1 471 . 1 1 85 85 LYS CG C 13 25.198 0.1 . . . . . . . 85 LYS CG . 27904 1 472 . 1 1 85 85 LYS CD C 13 29.646 0.1 . . . . . . . 85 LYS CD . 27904 1 473 . 1 1 85 85 LYS N N 15 112.867 0.1 . . . . . . . 85 LYS N . 27904 1 474 . 1 1 86 86 GLU H H 1 8.124 0.02 . . . . . . . 86 GLU H . 27904 1 475 . 1 1 86 86 GLU C C 13 177.922 0.1 . . . . . . . 86 GLU C . 27904 1 476 . 1 1 86 86 GLU CA C 13 54.140 0.1 . . . . . . . 86 GLU CA . 27904 1 477 . 1 1 86 86 GLU CB C 13 27.578 0.1 . . . . . . . 86 GLU CB . 27904 1 478 . 1 1 86 86 GLU CG C 13 34.562 0.1 . . . . . . . 86 GLU CG . 27904 1 479 . 1 1 86 86 GLU N N 15 121.697 0.1 . . . . . . . 86 GLU N . 27904 1 480 . 1 1 87 87 TYR H H 1 7.038 0.02 . . . . . . . 87 TYR H . 27904 1 481 . 1 1 87 87 TYR C C 13 177.386 0.1 . . . . . . . 87 TYR C . 27904 1 482 . 1 1 87 87 TYR CA C 13 61.417 0.1 . . . . . . . 87 TYR CA . 27904 1 483 . 1 1 87 87 TYR CB C 13 38.196 0.1 . . . . . . . 87 TYR CB . 27904 1 484 . 1 1 87 87 TYR N N 15 118.615 0.1 . . . . . . . 87 TYR N . 27904 1 485 . 1 1 88 88 GLU H H 1 8.888 0.02 . . . . . . . 88 GLU H . 27904 1 486 . 1 1 88 88 GLU C C 13 179.822 0.1 . . . . . . . 88 GLU C . 27904 1 487 . 1 1 88 88 GLU CA C 13 60.782 0.1 . . . . . . . 88 GLU CA . 27904 1 488 . 1 1 88 88 GLU CB C 13 29.359 0.1 . . . . . . . 88 GLU CB . 27904 1 489 . 1 1 88 88 GLU CG C 13 36.924 0.1 . . . . . . . 88 GLU CG . 27904 1 490 . 1 1 88 88 GLU N N 15 118.358 0.1 . . . . . . . 88 GLU N . 27904 1 491 . 1 1 89 89 LYS H H 1 7.914 0.02 . . . . . . . 89 LYS H . 27904 1 492 . 1 1 89 89 LYS C C 13 178.750 0.1 . . . . . . . 89 LYS C . 27904 1 493 . 1 1 89 89 LYS CA C 13 59.761 0.1 . . . . . . . 89 LYS CA . 27904 1 494 . 1 1 89 89 LYS CB C 13 32.999 0.1 . . . . . . . 89 LYS CB . 27904 1 495 . 1 1 89 89 LYS CG C 13 25.867 0.1 . . . . . . . 89 LYS CG . 27904 1 496 . 1 1 89 89 LYS CD C 13 29.776 0.1 . . . . . . . 89 LYS CD . 27904 1 497 . 1 1 89 89 LYS N N 15 119.598 0.1 . . . . . . . 89 LYS N . 27904 1 498 . 1 1 90 90 ALA H H 1 8.321 0.02 . . . . . . . 90 ALA H . 27904 1 499 . 1 1 90 90 ALA C C 13 179.026 0.1 . . . . . . . 90 ALA C . 27904 1 500 . 1 1 90 90 ALA CA C 13 56.240 0.1 . . . . . . . 90 ALA CA . 27904 1 501 . 1 1 90 90 ALA CB C 13 19.084 0.1 . . . . . . . 90 ALA CB . 27904 1 502 . 1 1 90 90 ALA N N 15 119.894 0.1 . . . . . . . 90 ALA N . 27904 1 503 . 1 1 91 91 LEU H H 1 8.911 0.02 . . . . . . . 91 LEU H . 27904 1 504 . 1 1 91 91 LEU C C 13 178.393 0.1 . . . . . . . 91 LEU C . 27904 1 505 . 1 1 91 91 LEU CA C 13 57.452 0.1 . . . . . . . 91 LEU CA . 27904 1 506 . 1 1 91 91 LEU CB C 13 42.541 0.1 . . . . . . . 91 LEU CB . 27904 1 507 . 1 1 91 91 LEU CG C 13 27.183 0.1 . . . . . . . 91 LEU CG . 27904 1 508 . 1 1 91 91 LEU CD1 C 13 24.553 0.1 . . . . . . . 91 LEU CD1 . 27904 1 509 . 1 1 91 91 LEU N N 15 117.844 0.1 . . . . . . . 91 LEU N . 27904 1 510 . 1 1 92 92 LYS H H 1 7.778 0.02 . . . . . . . 92 LYS H . 27904 1 511 . 1 1 92 92 LYS C C 13 180.715 0.1 . . . . . . . 92 LYS C . 27904 1 512 . 1 1 92 92 LYS CA C 13 60.148 0.1 . . . . . . . 92 LYS CA . 27904 1 513 . 1 1 92 92 LYS CB C 13 32.171 0.1 . . . . . . . 92 LYS CB . 27904 1 514 . 1 1 92 92 LYS CG C 13 25.185 0.1 . . . . . . . 92 LYS CG . 27904 1 515 . 1 1 92 92 LYS CD C 13 29.576 0.1 . . . . . . . 92 LYS CD . 27904 1 516 . 1 1 92 92 LYS N N 15 119.128 0.1 . . . . . . . 92 LYS N . 27904 1 517 . 1 1 93 93 TYR H H 1 7.777 0.02 . . . . . . . 93 TYR H . 27904 1 518 . 1 1 93 93 TYR C C 13 178.913 0.1 . . . . . . . 93 TYR C . 27904 1 519 . 1 1 93 93 TYR CA C 13 62.399 0.1 . . . . . . . 93 TYR CA . 27904 1 520 . 1 1 93 93 TYR CB C 13 38.730 0.1 . . . . . . . 93 TYR CB . 27904 1 521 . 1 1 93 93 TYR N N 15 117.330 0.1 . . . . . . . 93 TYR N . 27904 1 522 . 1 1 94 94 VAL H H 1 8.588 0.02 . . . . . . . 94 VAL H . 27904 1 523 . 1 1 94 94 VAL C C 13 177.013 0.1 . . . . . . . 94 VAL C . 27904 1 524 . 1 1 94 94 VAL CA C 13 66.362 0.1 . . . . . . . 94 VAL CA . 27904 1 525 . 1 1 94 94 VAL CB C 13 31.735 0.1 . . . . . . . 94 VAL CB . 27904 1 526 . 1 1 94 94 VAL CG1 C 13 25.542 0.1 . . . . . . . 94 VAL CG1 . 27904 1 527 . 1 1 94 94 VAL CG2 C 13 22.351 0.1 . . . . . . . 94 VAL CG2 . 27904 1 528 . 1 1 94 94 VAL N N 15 119.128 0.1 . . . . . . . 94 VAL N . 27904 1 529 . 1 1 95 95 ARG H H 1 8.987 0.02 . . . . . . . 95 ARG H . 27904 1 530 . 1 1 95 95 ARG C C 13 179.773 0.1 . . . . . . . 95 ARG C . 27904 1 531 . 1 1 95 95 ARG CA C 13 60.311 0.1 . . . . . . . 95 ARG CA . 27904 1 532 . 1 1 95 95 ARG CB C 13 29.365 0.1 . . . . . . . 95 ARG CB . 27904 1 533 . 1 1 95 95 ARG CD C 13 43.872 0.1 . . . . . . . 95 ARG CD . 27904 1 534 . 1 1 95 95 ARG N N 15 121.114 0.1 . . . . . . . 95 ARG N . 27904 1 535 . 1 1 96 96 GLY H H 1 7.797 0.02 . . . . . . . 96 GLY H . 27904 1 536 . 1 1 96 96 GLY C C 13 176.850 0.1 . . . . . . . 96 GLY C . 27904 1 537 . 1 1 96 96 GLY CA C 13 47.404 0.1 . . . . . . . 96 GLY CA . 27904 1 538 . 1 1 96 96 GLY N N 15 107.568 0.1 . . . . . . . 96 GLY N . 27904 1 539 . 1 1 97 97 LEU H H 1 7.619 0.02 . . . . . . . 97 LEU H . 27904 1 540 . 1 1 97 97 LEU C C 13 179.043 0.1 . . . . . . . 97 LEU C . 27904 1 541 . 1 1 97 97 LEU CA C 13 57.465 0.1 . . . . . . . 97 LEU CA . 27904 1 542 . 1 1 97 97 LEU CB C 13 42.349 0.1 . . . . . . . 97 LEU CB . 27904 1 543 . 1 1 97 97 LEU CD1 C 13 24.709 0.1 . . . . . . . 97 LEU CD1 . 27904 1 544 . 1 1 97 97 LEU N N 15 123.626 0.1 . . . . . . . 97 LEU N . 27904 1 545 . 1 1 98 98 LEU H H 1 8.226 0.02 . . . . . . . 98 LEU H . 27904 1 546 . 1 1 98 98 LEU C C 13 178.344 0.1 . . . . . . . 98 LEU C . 27904 1 547 . 1 1 98 98 LEU CA C 13 56.855 0.1 . . . . . . . 98 LEU CA . 27904 1 548 . 1 1 98 98 LEU CB C 13 42.583 0.1 . . . . . . . 98 LEU CB . 27904 1 549 . 1 1 98 98 LEU CD1 C 13 26.546 0.1 . . . . . . . 98 LEU CD1 . 27904 1 550 . 1 1 98 98 LEU CD2 C 13 24.410 0.1 . . . . . . . 98 LEU CD2 . 27904 1 551 . 1 1 98 98 LEU N N 15 119.128 0.1 . . . . . . . 98 LEU N . 27904 1 552 . 1 1 99 99 GLN H H 1 7.697 0.02 . . . . . . . 99 GLN H . 27904 1 553 . 1 1 99 99 GLN C C 13 177.906 0.1 . . . . . . . 99 GLN C . 27904 1 554 . 1 1 99 99 GLN CA C 13 58.914 0.1 . . . . . . . 99 GLN CA . 27904 1 555 . 1 1 99 99 GLN CB C 13 28.917 0.1 . . . . . . . 99 GLN CB . 27904 1 556 . 1 1 99 99 GLN CG C 13 34.282 0.1 . . . . . . . 99 GLN CG . 27904 1 557 . 1 1 99 99 GLN N N 15 117.202 0.1 . . . . . . . 99 GLN N . 27904 1 558 . 1 1 100 100 THR H H 1 7.363 0.02 . . . . . . . 100 THR H . 27904 1 559 . 1 1 100 100 THR C C 13 174.853 0.1 . . . . . . . 100 THR C . 27904 1 560 . 1 1 100 100 THR CA C 13 63.473 0.1 . . . . . . . 100 THR CA . 27904 1 561 . 1 1 100 100 THR CB C 13 70.286 0.1 . . . . . . . 100 THR CB . 27904 1 562 . 1 1 100 100 THR CG2 C 13 22.351 0.1 . . . . . . . 100 THR CG2 . 27904 1 563 . 1 1 100 100 THR N N 15 109.578 0.1 . . . . . . . 100 THR N . 27904 1 564 . 1 1 101 101 GLU H H 1 8.304 0.1 . . . . . . . 101 GLU H . 27904 1 565 . 1 1 101 101 GLU N N 15 122.211 0.1 . . . . . . . 101 GLU N . 27904 1 566 . 1 1 102 102 PRO C C 13 177.792 0.1 . . . . . . . 102 PRO C . 27904 1 567 . 1 1 102 102 PRO CA C 13 64.736 0.1 . . . . . . . 102 PRO CA . 27904 1 568 . 1 1 102 102 PRO CB C 13 32.307 0.1 . . . . . . . 102 PRO CB . 27904 1 569 . 1 1 102 102 PRO CG C 13 27.044 0.1 . . . . . . . 102 PRO CG . 27904 1 570 . 1 1 102 102 PRO CD C 13 50.231 0.1 . . . . . . . 102 PRO CD . 27904 1 571 . 1 1 103 103 GLN H H 1 8.520 0.02 . . . . . . . 103 GLN H . 27904 1 572 . 1 1 103 103 GLN C C 13 175.584 0.1 . . . . . . . 103 GLN C . 27904 1 573 . 1 1 103 103 GLN CA C 13 54.770 0.1 . . . . . . . 103 GLN CA . 27904 1 574 . 1 1 103 103 GLN N N 15 114.247 0.1 . . . . . . . 103 GLN N . 27904 1 575 . 1 1 104 104 ASN H H 1 7.568 0.02 . . . . . . . 104 ASN H . 27904 1 576 . 1 1 104 104 ASN CA C 13 54.012 0.1 . . . . . . . 104 ASN CA . 27904 1 577 . 1 1 104 104 ASN CB C 13 38.634 0.1 . . . . . . . 104 ASN CB . 27904 1 578 . 1 1 104 104 ASN N N 15 119.642 0.1 . . . . . . . 104 ASN N . 27904 1 579 . 1 1 105 105 ASN H H 1 8.403 0.355 . . . . . . . 105 ASN H . 27904 1 580 . 1 1 105 105 ASN C C 13 177.565 0.1 . . . . . . . 105 ASN C . 27904 1 581 . 1 1 105 105 ASN CA C 13 57.538 0.287 . . . . . . . 105 ASN CA . 27904 1 582 . 1 1 105 105 ASN CB C 13 39.380 0.060 . . . . . . . 105 ASN CB . 27904 1 583 . 1 1 105 105 ASN N N 15 125.286 2.918 . . . . . . . 105 ASN N . 27904 1 584 . 1 1 106 106 GLN H H 1 8.345 0.02 . . . . . . . 106 GLN H . 27904 1 585 . 1 1 106 106 GLN C C 13 178.442 0.1 . . . . . . . 106 GLN C . 27904 1 586 . 1 1 106 106 GLN CA C 13 59.716 0.1 . . . . . . . 106 GLN CA . 27904 1 587 . 1 1 106 106 GLN CB C 13 28.491 0.1 . . . . . . . 106 GLN CB . 27904 1 588 . 1 1 106 106 GLN CG C 13 34.976 0.1 . . . . . . . 106 GLN CG . 27904 1 589 . 1 1 106 106 GLN N N 15 120.670 0.1 . . . . . . . 106 GLN N . 27904 1 590 . 1 1 107 107 ALA H H 1 8.247 0.02 . . . . . . . 107 ALA H . 27904 1 591 . 1 1 107 107 ALA C C 13 178.523 0.1 . . . . . . . 107 ALA C . 27904 1 592 . 1 1 107 107 ALA CB C 13 18.053 0.1 . . . . . . . 107 ALA CB . 27904 1 593 . 1 1 107 107 ALA N N 15 121.954 0.1 . . . . . . . 107 ALA N . 27904 1 594 . 1 1 108 108 LYS H H 1 8.094 0.02 . . . . . . . 108 LYS H . 27904 1 595 . 1 1 108 108 LYS C C 13 179.514 0.1 . . . . . . . 108 LYS C . 27904 1 596 . 1 1 108 108 LYS CA C 13 59.614 0.1 . . . . . . . 108 LYS CA . 27904 1 597 . 1 1 108 108 LYS CB C 13 32.242 0.1 . . . . . . . 108 LYS CB . 27904 1 598 . 1 1 108 108 LYS CG C 13 25.398 0.1 . . . . . . . 108 LYS CG . 27904 1 599 . 1 1 108 108 LYS CD C 13 29.353 0.1 . . . . . . . 108 LYS CD . 27904 1 600 . 1 1 108 108 LYS N N 15 118.358 0.1 . . . . . . . 108 LYS N . 27904 1 601 . 1 1 109 109 GLU H H 1 8.125 0.02 . . . . . . . 109 GLU H . 27904 1 602 . 1 1 109 109 GLU C C 13 178.864 0.1 . . . . . . . 109 GLU C . 27904 1 603 . 1 1 109 109 GLU CA C 13 59.230 0.1 . . . . . . . 109 GLU CA . 27904 1 604 . 1 1 109 109 GLU CG C 13 36.133 0.1 . . . . . . . 109 GLU CG . 27904 1 605 . 1 1 109 109 GLU N N 15 119.899 0.1 . . . . . . . 109 GLU N . 27904 1 606 . 1 1 110 110 LEU H H 1 8.067 0.02 . . . . . . . 110 LEU H . 27904 1 607 . 1 1 110 110 LEU C C 13 177.938 0.1 . . . . . . . 110 LEU C . 27904 1 608 . 1 1 110 110 LEU CA C 13 57.897 0.1 . . . . . . . 110 LEU CA . 27904 1 609 . 1 1 110 110 LEU CB C 13 41.670 0.1 . . . . . . . 110 LEU CB . 27904 1 610 . 1 1 110 110 LEU CG C 13 27.345 0.1 . . . . . . . 110 LEU CG . 27904 1 611 . 1 1 110 110 LEU CD1 C 13 23.044 0.1 . . . . . . . 110 LEU CD1 . 27904 1 612 . 1 1 110 110 LEU N N 15 120.670 0.1 . . . . . . . 110 LEU N . 27904 1 613 . 1 1 111 111 GLU H H 1 8.613 0.02 . . . . . . . 111 GLU H . 27904 1 614 . 1 1 111 111 GLU C C 13 177.484 0.1 . . . . . . . 111 GLU C . 27904 1 615 . 1 1 111 111 GLU CA C 13 60.831 0.1 . . . . . . . 111 GLU CA . 27904 1 616 . 1 1 111 111 GLU CB C 13 29.403 0.1 . . . . . . . 111 GLU CB . 27904 1 617 . 1 1 111 111 GLU CG C 13 36.086 0.1 . . . . . . . 111 GLU CG . 27904 1 618 . 1 1 111 111 GLU N N 15 120.156 0.1 . . . . . . . 111 GLU N . 27904 1 619 . 1 1 112 112 ARG H H 1 7.739 0.02 . . . . . . . 112 ARG H . 27904 1 620 . 1 1 112 112 ARG C C 13 179.595 0.1 . . . . . . . 112 ARG C . 27904 1 621 . 1 1 112 112 ARG CA C 13 59.519 0.1 . . . . . . . 112 ARG CA . 27904 1 622 . 1 1 112 112 ARG CB C 13 30.782 0.1 . . . . . . . 112 ARG CB . 27904 1 623 . 1 1 112 112 ARG CG C 13 27.718 0.1 . . . . . . . 112 ARG CG . 27904 1 624 . 1 1 112 112 ARG CD C 13 43.894 0.1 . . . . . . . 112 ARG CD . 27904 1 625 . 1 1 112 112 ARG N N 15 117.202 0.1 . . . . . . . 112 ARG N . 27904 1 626 . 1 1 113 113 LEU H H 1 7.992 0.02 . . . . . . . 113 LEU H . 27904 1 627 . 1 1 113 113 LEU C C 13 180.277 0.1 . . . . . . . 113 LEU C . 27904 1 628 . 1 1 113 113 LEU CA C 13 58.195 0.1 . . . . . . . 113 LEU CA . 27904 1 629 . 1 1 113 113 LEU CB C 13 41.811 0.1 . . . . . . . 113 LEU CB . 27904 1 630 . 1 1 113 113 LEU CG C 13 25.819 0.1 . . . . . . . 113 LEU CG . 27904 1 631 . 1 1 113 113 LEU CD1 C 13 23.460 0.1 . . . . . . . 113 LEU CD1 . 27904 1 632 . 1 1 113 113 LEU N N 15 120.562 0.1 . . . . . . . 113 LEU N . 27904 1 633 . 1 1 114 114 ILE H H 1 8.539 0.02 . . . . . . . 114 ILE H . 27904 1 634 . 1 1 114 114 ILE C C 13 176.964 0.1 . . . . . . . 114 ILE C . 27904 1 635 . 1 1 114 114 ILE CA C 13 66.407 0.1 . . . . . . . 114 ILE CA . 27904 1 636 . 1 1 114 114 ILE CB C 13 38.629 0.1 . . . . . . . 114 ILE CB . 27904 1 637 . 1 1 114 114 ILE CG2 C 13 20.602 0.1 . . . . . . . 114 ILE CG2 . 27904 1 638 . 1 1 114 114 ILE CD1 C 13 16.264 0.1 . . . . . . . 114 ILE CD1 . 27904 1 639 . 1 1 114 114 ILE N N 15 121.697 0.1 . . . . . . . 114 ILE N . 27904 1 640 . 1 1 115 115 ASP H H 1 8.456 0.02 . . . . . . . 115 ASP H . 27904 1 641 . 1 1 115 115 ASP C C 13 178.328 0.1 . . . . . . . 115 ASP C . 27904 1 642 . 1 1 115 115 ASP CA C 13 58.190 0.1 . . . . . . . 115 ASP CA . 27904 1 643 . 1 1 115 115 ASP CB C 13 42.177 0.1 . . . . . . . 115 ASP CB . 27904 1 644 . 1 1 115 115 ASP N N 15 119.310 0.1 . . . . . . . 115 ASP N . 27904 1 645 . 1 1 116 116 LYS H H 1 7.993 0.02 . . . . . . . 116 LYS H . 27904 1 646 . 1 1 116 116 LYS C C 13 179.140 0.1 . . . . . . . 116 LYS C . 27904 1 647 . 1 1 116 116 LYS CA C 13 59.536 0.1 . . . . . . . 116 LYS CA . 27904 1 648 . 1 1 116 116 LYS CB C 13 32.951 0.1 . . . . . . . 116 LYS CB . 27904 1 649 . 1 1 116 116 LYS CG C 13 25.298 0.1 . . . . . . . 116 LYS CG . 27904 1 650 . 1 1 116 116 LYS CD C 13 29.750 0.1 . . . . . . . 116 LYS CD . 27904 1 651 . 1 1 116 116 LYS N N 15 116.706 0.1 . . . . . . . 116 LYS N . 27904 1 652 . 1 1 117 117 ALA H H 1 7.837 0.02 . . . . . . . 117 ALA H . 27904 1 653 . 1 1 117 117 ALA C C 13 179.692 0.1 . . . . . . . 117 ALA C . 27904 1 654 . 1 1 117 117 ALA CA C 13 55.064 0.1 . . . . . . . 117 ALA CA . 27904 1 655 . 1 1 117 117 ALA CB C 13 18.091 0.1 . . . . . . . 117 ALA CB . 27904 1 656 . 1 1 117 117 ALA N N 15 122.205 0.1 . . . . . . . 117 ALA N . 27904 1 657 . 1 1 118 118 MET H H 1 8.120 0.02 . . . . . . . 118 MET H . 27904 1 658 . 1 1 118 118 MET C C 13 177.809 0.1 . . . . . . . 118 MET C . 27904 1 659 . 1 1 118 118 MET CA C 13 58.864 0.1 . . . . . . . 118 MET CA . 27904 1 660 . 1 1 118 118 MET CB C 13 33.892 0.1 . . . . . . . 118 MET CB . 27904 1 661 . 1 1 118 118 MET CG C 13 32.950 0.1 . . . . . . . 118 MET CG . 27904 1 662 . 1 1 118 118 MET N N 15 116.559 0.1 . . . . . . . 118 MET N . 27904 1 663 . 1 1 119 119 LYS H H 1 7.801 0.02 . . . . . . . 119 LYS H . 27904 1 664 . 1 1 119 119 LYS C C 13 178.328 0.1 . . . . . . . 119 LYS C . 27904 1 665 . 1 1 119 119 LYS CA C 13 58.080 0.1 . . . . . . . 119 LYS CA . 27904 1 666 . 1 1 119 119 LYS CB C 13 32.950 0.1 . . . . . . . 119 LYS CB . 27904 1 667 . 1 1 119 119 LYS CG C 13 25.937 0.1 . . . . . . . 119 LYS CG . 27904 1 668 . 1 1 119 119 LYS CD C 13 29.444 0.1 . . . . . . . 119 LYS CD . 27904 1 669 . 1 1 119 119 LYS N N 15 119.385 0.1 . . . . . . . 119 LYS N . 27904 1 670 . 1 1 120 120 LYS H H 1 7.972 0.02 . . . . . . . 120 LYS H . 27904 1 671 . 1 1 120 120 LYS C C 13 177.338 0.1 . . . . . . . 120 LYS C . 27904 1 672 . 1 1 120 120 LYS CA C 13 58.230 0.1 . . . . . . . 120 LYS CA . 27904 1 673 . 1 1 120 120 LYS CB C 13 32.445 0.1 . . . . . . . 120 LYS CB . 27904 1 674 . 1 1 120 120 LYS CG C 13 24.938 0.1 . . . . . . . 120 LYS CG . 27904 1 675 . 1 1 120 120 LYS CD C 13 29.420 0.1 . . . . . . . 120 LYS CD . 27904 1 676 . 1 1 120 120 LYS CE C 13 42.707 0.1 . . . . . . . 120 LYS CE . 27904 1 677 . 1 1 120 120 LYS N N 15 121.441 0.1 . . . . . . . 120 LYS N . 27904 1 678 . 1 1 121 121 ASP H H 1 8.133 0.02 . . . . . . . 121 ASP H . 27904 1 679 . 1 1 121 121 ASP C C 13 176.850 0.1 . . . . . . . 121 ASP C . 27904 1 680 . 1 1 121 121 ASP CA C 13 55.243 0.1 . . . . . . . 121 ASP CA . 27904 1 681 . 1 1 121 121 ASP CB C 13 41.467 0.1 . . . . . . . 121 ASP CB . 27904 1 682 . 1 1 121 121 ASP N N 15 119.317 0.1 . . . . . . . 121 ASP N . 27904 1 683 . 1 1 122 122 GLY H H 1 8.128 0.02 . . . . . . . 122 GLY H . 27904 1 684 . 1 1 122 122 GLY C C 13 174.447 0.1 . . . . . . . 122 GLY C . 27904 1 685 . 1 1 122 122 GLY CA C 13 46.122 0.1 . . . . . . . 122 GLY CA . 27904 1 686 . 1 1 122 122 GLY N N 15 108.272 0.1 . . . . . . . 122 GLY N . 27904 1 687 . 1 1 123 123 LEU H H 1 8.119 0.02 . . . . . . . 123 LEU H . 27904 1 688 . 1 1 123 123 LEU C C 13 177.208 0.1 . . . . . . . 123 LEU C . 27904 1 689 . 1 1 123 123 LEU CA C 13 55.661 0.1 . . . . . . . 123 LEU CA . 27904 1 690 . 1 1 123 123 LEU CB C 13 42.684 0.1 . . . . . . . 123 LEU CB . 27904 1 691 . 1 1 123 123 LEU CG C 13 27.179 0.1 . . . . . . . 123 LEU CG . 27904 1 692 . 1 1 123 123 LEU CD1 C 13 23.768 0.1 . . . . . . . 123 LEU CD1 . 27904 1 693 . 1 1 123 123 LEU CD2 C 13 25.717 0.1 . . . . . . . 123 LEU CD2 . 27904 1 694 . 1 1 123 123 LEU N N 15 121.184 0.1 . . . . . . . 123 LEU N . 27904 1 695 . 1 1 124 124 VAL H H 1 8.012 0.02 . . . . . . . 124 VAL H . 27904 1 696 . 1 1 124 124 VAL C C 13 175.454 0.1 . . . . . . . 124 VAL C . 27904 1 697 . 1 1 124 124 VAL CA C 13 62.080 0.1 . . . . . . . 124 VAL CA . 27904 1 698 . 1 1 124 124 VAL CB C 13 33.458 0.1 . . . . . . . 124 VAL CB . 27904 1 699 . 1 1 124 124 VAL CG1 C 13 21.137 0.1 . . . . . . . 124 VAL CG1 . 27904 1 700 . 1 1 124 124 VAL N N 15 119.401 0.1 . . . . . . . 124 VAL N . 27904 1 701 . 1 1 125 125 GLY H H 1 8.064 0.02 . . . . . . . 125 GLY H . 27904 1 702 . 1 1 125 125 GLY N N 15 118.466 0.1 . . . . . . . 125 GLY N . 27904 1 stop_ save_