data_27139 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27139 _Entry.Title ; HypF-N native backbone assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-12 _Entry.Accession_date 2017-06-12 _Entry.Last_release_date 2017-06-12 _Entry.Original_release_date 2017-06-12 _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 'Backbone Assignment of HypF-N in its native condition (13C, 15N and 1H nuclei)' _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 Jayneil Patel . R. . . 27139 2 Alfonso 'De Simone' . . . . 27139 3 Yingqi Xu . . . . 27139 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Life Sciences, Imperial College London' . 27139 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27139 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 27139 '15N chemical shifts' 81 27139 '1H chemical shifts' 161 27139 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 . . 2018-11-21 2017-06-12 update BMRB 'update entry citation' 27139 1 . . 2018-06-21 2017-06-12 original author 'original release' 27139 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27137 'HypF-N backbone assignment in toxic oligomer solution condition' 27139 BMRB 27138 'HypF-N backbone assignment in non-toxic oligomer solution conditions' 27139 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27139 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29786756 _Citation.Full_citation . _Citation.Title ; Backbone NMR assignments of HypF-N under conditions generating toxic and non-toxic oligomers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 2 _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 273 _Citation.Page_last 277 _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 Jayneil Patel . R. . . 27139 1 2 Yingqi Xu . . . . 27139 1 3 Claudia Capitini . . . . 27139 1 4 Fabrizio Chiti . . . . 27139 1 5 Alfonso 'De Simone' . . . . 27139 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27139 _Assembly.ID 1 _Assembly.Name HypF-N _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 HypF-N 1 $N_terminal_domain_of_HypF_(HypF-N) A . yes native no no . . . 27139 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N_terminal_domain_of_HypF_(HypF-N) _Entity.Sf_category entity _Entity.Sf_framecode N_terminal_domain_of_HypF_(HypF-N) _Entity.Entry_ID 27139 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name N_terminal_domain_of_HypF_(HypF-N) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSAKNTSCGVQLRIRGKVQG VGFRPFVWQLAQQLNLHGDV CNDGDGVEVRLREDPETFLV QLYQHCPPLARIDSVEREPF IWSQLPTEFTIR ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'HypF hydrogenase maturation protein' _Entity.Mutation . _Entity.EC_number 'EC 3.6.1.7' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10464.89 _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 1 GLY . 27139 1 2 2 SER . 27139 1 3 3 ALA . 27139 1 4 4 LYS . 27139 1 5 5 ASN . 27139 1 6 6 THR . 27139 1 7 7 SER . 27139 1 8 8 CYS . 27139 1 9 9 GLY . 27139 1 10 10 VAL . 27139 1 11 11 GLN . 27139 1 12 12 LEU . 27139 1 13 13 ARG . 27139 1 14 14 ILE . 27139 1 15 15 ARG . 27139 1 16 16 GLY . 27139 1 17 17 LYS . 27139 1 18 18 VAL . 27139 1 19 19 GLN . 27139 1 20 20 GLY . 27139 1 21 21 VAL . 27139 1 22 22 GLY . 27139 1 23 23 PHE . 27139 1 24 24 ARG . 27139 1 25 25 PRO . 27139 1 26 26 PHE . 27139 1 27 27 VAL . 27139 1 28 28 TRP . 27139 1 29 29 GLN . 27139 1 30 30 LEU . 27139 1 31 31 ALA . 27139 1 32 32 GLN . 27139 1 33 33 GLN . 27139 1 34 34 LEU . 27139 1 35 35 ASN . 27139 1 36 36 LEU . 27139 1 37 37 HIS . 27139 1 38 38 GLY . 27139 1 39 39 ASP . 27139 1 40 40 VAL . 27139 1 41 41 CYS . 27139 1 42 42 ASN . 27139 1 43 43 ASP . 27139 1 44 44 GLY . 27139 1 45 45 ASP . 27139 1 46 46 GLY . 27139 1 47 47 VAL . 27139 1 48 48 GLU . 27139 1 49 49 VAL . 27139 1 50 50 ARG . 27139 1 51 51 LEU . 27139 1 52 52 ARG . 27139 1 53 53 GLU . 27139 1 54 54 ASP . 27139 1 55 55 PRO . 27139 1 56 56 GLU . 27139 1 57 57 THR . 27139 1 58 58 PHE . 27139 1 59 59 LEU . 27139 1 60 60 VAL . 27139 1 61 61 GLN . 27139 1 62 62 LEU . 27139 1 63 63 TYR . 27139 1 64 64 GLN . 27139 1 65 65 HIS . 27139 1 66 66 CYS . 27139 1 67 67 PRO . 27139 1 68 68 PRO . 27139 1 69 69 LEU . 27139 1 70 70 ALA . 27139 1 71 71 ARG . 27139 1 72 72 ILE . 27139 1 73 73 ASP . 27139 1 74 74 SER . 27139 1 75 75 VAL . 27139 1 76 76 GLU . 27139 1 77 77 ARG . 27139 1 78 78 GLU . 27139 1 79 79 PRO . 27139 1 80 80 PHE . 27139 1 81 81 ILE . 27139 1 82 82 TRP . 27139 1 83 83 SER . 27139 1 84 84 GLN . 27139 1 85 85 LEU . 27139 1 86 86 PRO . 27139 1 87 87 THR . 27139 1 88 88 GLU . 27139 1 89 89 PHE . 27139 1 90 90 THR . 27139 1 91 91 ILE . 27139 1 92 92 ARG . 27139 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27139 1 . SER 2 2 27139 1 . ALA 3 3 27139 1 . LYS 4 4 27139 1 . ASN 5 5 27139 1 . THR 6 6 27139 1 . SER 7 7 27139 1 . CYS 8 8 27139 1 . GLY 9 9 27139 1 . VAL 10 10 27139 1 . GLN 11 11 27139 1 . LEU 12 12 27139 1 . ARG 13 13 27139 1 . ILE 14 14 27139 1 . ARG 15 15 27139 1 . GLY 16 16 27139 1 . LYS 17 17 27139 1 . VAL 18 18 27139 1 . GLN 19 19 27139 1 . GLY 20 20 27139 1 . VAL 21 21 27139 1 . GLY 22 22 27139 1 . PHE 23 23 27139 1 . ARG 24 24 27139 1 . PRO 25 25 27139 1 . PHE 26 26 27139 1 . VAL 27 27 27139 1 . TRP 28 28 27139 1 . GLN 29 29 27139 1 . LEU 30 30 27139 1 . ALA 31 31 27139 1 . GLN 32 32 27139 1 . GLN 33 33 27139 1 . LEU 34 34 27139 1 . ASN 35 35 27139 1 . LEU 36 36 27139 1 . HIS 37 37 27139 1 . GLY 38 38 27139 1 . ASP 39 39 27139 1 . VAL 40 40 27139 1 . CYS 41 41 27139 1 . ASN 42 42 27139 1 . ASP 43 43 27139 1 . GLY 44 44 27139 1 . ASP 45 45 27139 1 . GLY 46 46 27139 1 . VAL 47 47 27139 1 . GLU 48 48 27139 1 . VAL 49 49 27139 1 . ARG 50 50 27139 1 . LEU 51 51 27139 1 . ARG 52 52 27139 1 . GLU 53 53 27139 1 . ASP 54 54 27139 1 . PRO 55 55 27139 1 . GLU 56 56 27139 1 . THR 57 57 27139 1 . PHE 58 58 27139 1 . LEU 59 59 27139 1 . VAL 60 60 27139 1 . GLN 61 61 27139 1 . LEU 62 62 27139 1 . TYR 63 63 27139 1 . GLN 64 64 27139 1 . HIS 65 65 27139 1 . CYS 66 66 27139 1 . PRO 67 67 27139 1 . PRO 68 68 27139 1 . LEU 69 69 27139 1 . ALA 70 70 27139 1 . ARG 71 71 27139 1 . ILE 72 72 27139 1 . ASP 73 73 27139 1 . SER 74 74 27139 1 . VAL 75 75 27139 1 . GLU 76 76 27139 1 . ARG 77 77 27139 1 . GLU 78 78 27139 1 . PRO 79 79 27139 1 . PHE 80 80 27139 1 . ILE 81 81 27139 1 . TRP 82 82 27139 1 . SER 83 83 27139 1 . GLN 84 84 27139 1 . LEU 85 85 27139 1 . PRO 86 86 27139 1 . THR 87 87 27139 1 . GLU 88 88 27139 1 . PHE 89 89 27139 1 . THR 90 90 27139 1 . ILE 91 91 27139 1 . ARG 92 92 27139 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 27139 _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 $N_terminal_domain_of_HypF_(HypF-N) . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27139 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 27139 _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 $N_terminal_domain_of_HypF_(HypF-N) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'M15 [PREP4]' . . . . . pQE_Th . . . 27139 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27139 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'HypF-N at 200 uM in 50 mM NaAc, 2 mM DTT, 50 mM NaPO4, pH 5.5' _Sample.Aggregate_sample_number . _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 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27139 1 2 'ammonium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 27139 1 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27139 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27139 1 5 'N terminal domain of HypF (HypF-N)' '[U-100% 13C; U-100% 15N]' . . 1 $N_terminal_domain_of_HypF_(HypF-N) . . 200 . . uM . . . . 27139 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_native _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_native _Sample_condition_list.Entry_ID 27139 _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' 50 . mM 27139 1 pH 5.5 . pH 27139 1 pressure 1 . atm 27139 1 temperature 298 . K 27139 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27139 _Software.ID 1 _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' . . 27139 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27139 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 27139 _Software.ID 2 _Software.Type . _Software.Name CCPN_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'Release 1 (Copyright 2003-2014 CCPN)' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'W.F. Vranken, W Boucher, T.J. Stevens, R.H. Fogh, A Pajon, M. Llinas, E.L. Ulrich, J.L. Markley, J Ionides and E.D. Laue' . . 27139 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27139 2 'peak picking' 27139 2 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 27139 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27139 _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 . 600 . . . 27139 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 27139 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_native . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27139 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_native . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27139 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_native . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27139 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_native . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27139 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_native . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27139 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 27139 _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 internal indirect 0.25144953 . . . . . 27139 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 27139 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329112 . . . . . 27139 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 27139 _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_native _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.10 _Assigned_chem_shift_list.Chem_shift_15N_err 0.10 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27139 1 2 '3D CBCA(CO)NH' . . . 27139 1 3 '3D HNCACB' . . . 27139 1 4 '3D HNCO' . . . 27139 1 5 '3D HN(CO)CA' . . . 27139 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 2 $CCPN_Analysis . . 27139 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 1 1 GLY C C 13 170.231 0.10 . 1 . . . . . 1 GLY C . 27139 1 2 . 1 1 1 1 GLY CA C 13 43.370 0.10 . 1 . . . . . 1 GLY CA . 27139 1 3 . 1 1 2 2 SER H H 1 8.658 0.01 . 1 . . . . . 2 SER H . 27139 1 4 . 1 1 2 2 SER C C 13 174.230 0.10 . 1 . . . . . 2 SER C . 27139 1 5 . 1 1 2 2 SER CA C 13 57.978 0.10 . 1 . . . . . 2 SER CA . 27139 1 6 . 1 1 2 2 SER CB C 13 63.758 0.10 . 1 . . . . . 2 SER CB . 27139 1 7 . 1 1 2 2 SER N N 15 115.825 0.10 . 1 . . . . . 2 SER N . 27139 1 8 . 1 1 3 3 ALA H H 1 8.512 0.01 . 1 . . . . . 3 ALA H . 27139 1 9 . 1 1 3 3 ALA HA H 1 4.392 0.01 . 1 . . . . . 3 ALA HA . 27139 1 10 . 1 1 3 3 ALA C C 13 177.695 0.10 . 1 . . . . . 3 ALA C . 27139 1 11 . 1 1 3 3 ALA CA C 13 52.528 0.10 . 1 . . . . . 3 ALA CA . 27139 1 12 . 1 1 3 3 ALA CB C 13 18.555 0.10 . 1 . . . . . 3 ALA CB . 27139 1 13 . 1 1 3 3 ALA N N 15 126.387 0.10 . 1 . . . . . 3 ALA N . 27139 1 14 . 1 1 4 4 LYS H H 1 8.377 0.01 . 1 . . . . . 4 LYS H . 27139 1 15 . 1 1 4 4 LYS HA H 1 4.344 0.01 . 1 . . . . . 4 LYS HA . 27139 1 16 . 1 1 4 4 LYS C C 13 176.320 0.10 . 1 . . . . . 4 LYS C . 27139 1 17 . 1 1 4 4 LYS CA C 13 56.228 0.10 . 1 . . . . . 4 LYS CA . 27139 1 18 . 1 1 4 4 LYS CB C 13 32.742 0.10 . 1 . . . . . 4 LYS CB . 27139 1 19 . 1 1 4 4 LYS N N 15 120.159 0.10 . 1 . . . . . 4 LYS N . 27139 1 20 . 1 1 5 5 ASN H H 1 8.509 0.01 . 1 . . . . . 5 ASN H . 27139 1 21 . 1 1 5 5 ASN HA H 1 4.830 0.01 . 1 . . . . . 5 ASN HA . 27139 1 22 . 1 1 5 5 ASN C C 13 175.723 0.10 . 1 . . . . . 5 ASN C . 27139 1 23 . 1 1 5 5 ASN CA C 13 53.205 0.10 . 1 . . . . . 5 ASN CA . 27139 1 24 . 1 1 5 5 ASN CB C 13 38.555 0.10 . 1 . . . . . 5 ASN CB . 27139 1 25 . 1 1 5 5 ASN N N 15 120.198 0.10 . 1 . . . . . 5 ASN N . 27139 1 26 . 1 1 6 6 THR H H 1 8.228 0.01 . 1 . . . . . 6 THR H . 27139 1 27 . 1 1 6 6 THR HA H 1 4.447 0.01 . 1 . . . . . 6 THR HA . 27139 1 28 . 1 1 6 6 THR C C 13 174.758 0.10 . 1 . . . . . 6 THR C . 27139 1 29 . 1 1 6 6 THR CA C 13 62.141 0.10 . 1 . . . . . 6 THR CA . 27139 1 30 . 1 1 6 6 THR CB C 13 69.577 0.10 . 1 . . . . . 6 THR CB . 27139 1 31 . 1 1 6 6 THR N N 15 114.555 0.10 . 1 . . . . . 6 THR N . 27139 1 32 . 1 1 7 7 SER H H 1 8.428 0.01 . 1 . . . . . 7 SER H . 27139 1 33 . 1 1 7 7 SER HA H 1 4.672 0.01 . 1 . . . . . 7 SER HA . 27139 1 34 . 1 1 7 7 SER C C 13 173.522 0.10 . 1 . . . . . 7 SER C . 27139 1 35 . 1 1 7 7 SER CA C 13 58.660 0.10 . 1 . . . . . 7 SER CA . 27139 1 36 . 1 1 7 7 SER CB C 13 63.769 0.10 . 1 . . . . . 7 SER CB . 27139 1 37 . 1 1 7 7 SER N N 15 117.020 0.10 . 1 . . . . . 7 SER N . 27139 1 38 . 1 1 8 8 CYS H H 1 8.199 0.01 . 1 . . . . . 8 CYS H . 27139 1 39 . 1 1 8 8 CYS HA H 1 4.713 0.01 . 1 . . . . . 8 CYS HA . 27139 1 40 . 1 1 8 8 CYS C C 13 174.251 0.10 . 1 . . . . . 8 CYS C . 27139 1 41 . 1 1 8 8 CYS CA C 13 59.104 0.10 . 1 . . . . . 8 CYS CA . 27139 1 42 . 1 1 8 8 CYS CB C 13 27.792 0.10 . 1 . . . . . 8 CYS CB . 27139 1 43 . 1 1 8 8 CYS N N 15 121.189 0.10 . 1 . . . . . 8 CYS N . 27139 1 44 . 1 1 9 9 GLY H H 1 8.701 0.01 . 1 . . . . . 9 GLY H . 27139 1 45 . 1 1 9 9 GLY HA2 H 1 4.877 0.01 . 1 . . . . . 9 GLY HA2 . 27139 1 46 . 1 1 9 9 GLY HA3 H 1 4.193 0.01 . 1 . . . . . 9 GLY HA3 . 27139 1 47 . 1 1 9 9 GLY C C 13 173.868 0.10 . 1 . . . . . 9 GLY C . 27139 1 48 . 1 1 9 9 GLY CA C 13 45.059 0.10 . 1 . . . . . 9 GLY CA . 27139 1 49 . 1 1 9 9 GLY N N 15 114.080 0.10 . 1 . . . . . 9 GLY N . 27139 1 50 . 1 1 10 10 VAL H H 1 8.826 0.01 . 1 . . . . . 10 VAL H . 27139 1 51 . 1 1 10 10 VAL HA H 1 5.070 0.01 . 1 . . . . . 10 VAL HA . 27139 1 52 . 1 1 10 10 VAL C C 13 171.754 0.10 . 1 . . . . . 10 VAL C . 27139 1 53 . 1 1 10 10 VAL CA C 13 60.426 0.10 . 1 . . . . . 10 VAL CA . 27139 1 54 . 1 1 10 10 VAL CB C 13 35.580 0.10 . 1 . . . . . 10 VAL CB . 27139 1 55 . 1 1 10 10 VAL N N 15 119.419 0.10 . 1 . . . . . 10 VAL N . 27139 1 56 . 1 1 11 11 GLN H H 1 9.300 0.01 . 1 . . . . . 11 GLN H . 27139 1 57 . 1 1 11 11 GLN HA H 1 5.155 0.01 . 1 . . . . . 11 GLN HA . 27139 1 58 . 1 1 11 11 GLN C C 13 173.907 0.10 . 1 . . . . . 11 GLN C . 27139 1 59 . 1 1 11 11 GLN CA C 13 53.859 0.10 . 1 . . . . . 11 GLN CA . 27139 1 60 . 1 1 11 11 GLN CB C 13 31.739 0.10 . 1 . . . . . 11 GLN CB . 27139 1 61 . 1 1 11 11 GLN N N 15 125.352 0.10 . 1 . . . . . 11 GLN N . 27139 1 62 . 1 1 12 12 LEU H H 1 9.843 0.01 . 1 . . . . . 12 LEU H . 27139 1 63 . 1 1 12 12 LEU HA H 1 5.571 0.01 . 1 . . . . . 12 LEU HA . 27139 1 64 . 1 1 12 12 LEU C C 13 175.696 0.10 . 1 . . . . . 12 LEU C . 27139 1 65 . 1 1 12 12 LEU CA C 13 52.214 0.10 . 1 . . . . . 12 LEU CA . 27139 1 66 . 1 1 12 12 LEU CB C 13 43.905 0.10 . 1 . . . . . 12 LEU CB . 27139 1 67 . 1 1 12 12 LEU N N 15 125.545 0.10 . 1 . . . . . 12 LEU N . 27139 1 68 . 1 1 13 13 ARG H H 1 9.138 0.01 . 1 . . . . . 13 ARG H . 27139 1 69 . 1 1 13 13 ARG HA H 1 5.052 0.01 . 1 . . . . . 13 ARG HA . 27139 1 70 . 1 1 13 13 ARG C C 13 175.228 0.10 . 1 . . . . . 13 ARG C . 27139 1 71 . 1 1 13 13 ARG CA C 13 55.588 0.10 . 1 . . . . . 13 ARG CA . 27139 1 72 . 1 1 13 13 ARG CB C 13 30.814 0.10 . 1 . . . . . 13 ARG CB . 27139 1 73 . 1 1 13 13 ARG N N 15 123.722 0.10 . 1 . . . . . 13 ARG N . 27139 1 74 . 1 1 14 14 ILE H H 1 9.529 0.01 . 1 . . . . . 14 ILE H . 27139 1 75 . 1 1 14 14 ILE HA H 1 4.784 0.01 . 1 . . . . . 14 ILE HA . 27139 1 76 . 1 1 14 14 ILE C C 13 176.546 0.10 . 1 . . . . . 14 ILE C . 27139 1 77 . 1 1 14 14 ILE CA C 13 60.908 0.10 . 1 . . . . . 14 ILE CA . 27139 1 78 . 1 1 14 14 ILE CB C 13 39.114 0.10 . 1 . . . . . 14 ILE CB . 27139 1 79 . 1 1 14 14 ILE N N 15 128.612 0.10 . 1 . . . . . 14 ILE N . 27139 1 80 . 1 1 15 15 ARG H H 1 8.665 0.01 . 1 . . . . . 15 ARG H . 27139 1 81 . 1 1 15 15 ARG HA H 1 4.994 0.01 . 1 . . . . . 15 ARG HA . 27139 1 82 . 1 1 15 15 ARG C C 13 175.475 0.10 . 1 . . . . . 15 ARG C . 27139 1 83 . 1 1 15 15 ARG CA C 13 54.179 0.10 . 1 . . . . . 15 ARG CA . 27139 1 84 . 1 1 15 15 ARG CB C 13 33.177 0.10 . 1 . . . . . 15 ARG CB . 27139 1 85 . 1 1 15 15 ARG N N 15 125.624 0.10 . 1 . . . . . 15 ARG N . 27139 1 86 . 1 1 16 16 GLY H H 1 8.904 0.01 . 1 . . . . . 16 GLY H . 27139 1 87 . 1 1 16 16 GLY HA2 H 1 4.615 0.01 . 1 . . . . . 16 GLY HA2 . 27139 1 88 . 1 1 16 16 GLY HA3 H 1 3.880 0.01 . 1 . . . . . 16 GLY HA3 . 27139 1 89 . 1 1 16 16 GLY C C 13 172.716 0.10 . 1 . . . . . 16 GLY C . 27139 1 90 . 1 1 16 16 GLY CA C 13 45.094 0.10 . 1 . . . . . 16 GLY CA . 27139 1 91 . 1 1 16 16 GLY N N 15 109.659 0.10 . 1 . . . . . 16 GLY N . 27139 1 92 . 1 1 17 17 LYS H H 1 9.104 0.01 . 1 . . . . . 17 LYS H . 27139 1 93 . 1 1 17 17 LYS HA H 1 4.787 0.01 . 1 . . . . . 17 LYS HA . 27139 1 94 . 1 1 17 17 LYS C C 13 175.560 0.10 . 1 . . . . . 17 LYS C . 27139 1 95 . 1 1 17 17 LYS CA C 13 54.894 0.10 . 1 . . . . . 17 LYS CA . 27139 1 96 . 1 1 17 17 LYS CB C 13 31.612 0.10 . 1 . . . . . 17 LYS CB . 27139 1 97 . 1 1 17 17 LYS N N 15 128.959 0.10 . 1 . . . . . 17 LYS N . 27139 1 98 . 1 1 18 18 VAL CA C 13 59.781 0.10 . 1 . . . . . 18 VAL CA . 27139 1 99 . 1 1 18 18 VAL CB C 13 32.104 0.10 . 1 . . . . . 18 VAL CB . 27139 1 100 . 1 1 19 19 GLN H H 1 7.960 0.01 . 1 . . . . . 19 GLN H . 27139 1 101 . 1 1 19 19 GLN HA H 1 4.933 0.01 . 1 . . . . . 19 GLN HA . 27139 1 102 . 1 1 19 19 GLN C C 13 176.223 0.10 . 1 . . . . . 19 GLN C . 27139 1 103 . 1 1 19 19 GLN CA C 13 54.974 0.10 . 1 . . . . . 19 GLN CA . 27139 1 104 . 1 1 19 19 GLN CB C 13 29.265 0.10 . 1 . . . . . 19 GLN CB . 27139 1 105 . 1 1 19 19 GLN N N 15 120.313 0.10 . 1 . . . . . 19 GLN N . 27139 1 106 . 1 1 20 20 GLY CA C 13 45.741 0.10 . 1 . . . . . 20 GLY CA . 27139 1 107 . 1 1 21 21 VAL H H 1 8.537 0.01 . 1 . . . . . 21 VAL H . 27139 1 108 . 1 1 21 21 VAL C C 13 175.712 0.10 . 1 . . . . . 21 VAL C . 27139 1 109 . 1 1 21 21 VAL N N 15 112.931 0.10 . 1 . . . . . 21 VAL N . 27139 1 110 . 1 1 22 22 GLY H H 1 8.922 0.01 . 1 . . . . . 22 GLY H . 27139 1 111 . 1 1 22 22 GLY CA C 13 46.102 0.10 . 1 . . . . . 22 GLY CA . 27139 1 112 . 1 1 22 22 GLY N N 15 111.162 0.10 . 1 . . . . . 22 GLY N . 27139 1 113 . 1 1 25 25 PRO C C 13 178.485 0.10 . 1 . . . . . 25 PRO C . 27139 1 114 . 1 1 25 25 PRO CA C 13 65.792 0.10 . 1 . . . . . 25 PRO CA . 27139 1 115 . 1 1 25 25 PRO CB C 13 30.451 0.10 . 1 . . . . . 25 PRO CB . 27139 1 116 . 1 1 26 26 PHE H H 1 7.159 0.01 . 1 . . . . . 26 PHE H . 27139 1 117 . 1 1 26 26 PHE HA H 1 4.542 0.01 . 1 . . . . . 26 PHE HA . 27139 1 118 . 1 1 26 26 PHE C C 13 176.170 0.10 . 1 . . . . . 26 PHE C . 27139 1 119 . 1 1 26 26 PHE CA C 13 60.200 0.10 . 1 . . . . . 26 PHE CA . 27139 1 120 . 1 1 26 26 PHE CB C 13 38.011 0.10 . 1 . . . . . 26 PHE CB . 27139 1 121 . 1 1 26 26 PHE N N 15 119.288 0.10 . 1 . . . . . 26 PHE N . 27139 1 122 . 1 1 27 27 VAL H H 1 8.145 0.01 . 1 . . . . . 27 VAL H . 27139 1 123 . 1 1 27 27 VAL HA H 1 4.303 0.01 . 1 . . . . . 27 VAL HA . 27139 1 124 . 1 1 27 27 VAL C C 13 176.622 0.10 . 1 . . . . . 27 VAL C . 27139 1 125 . 1 1 27 27 VAL CA C 13 66.933 0.10 . 1 . . . . . 27 VAL CA . 27139 1 126 . 1 1 27 27 VAL CB C 13 31.003 0.10 . 1 . . . . . 27 VAL CB . 27139 1 127 . 1 1 27 27 VAL N N 15 120.445 0.10 . 1 . . . . . 27 VAL N . 27139 1 128 . 1 1 28 28 TRP H H 1 8.535 0.01 . 1 . . . . . 28 TRP H . 27139 1 129 . 1 1 28 28 TRP HA H 1 3.969 0.01 . 1 . . . . . 28 TRP HA . 27139 1 130 . 1 1 28 28 TRP C C 13 177.222 0.10 . 1 . . . . . 28 TRP C . 27139 1 131 . 1 1 28 28 TRP CA C 13 62.032 0.10 . 1 . . . . . 28 TRP CA . 27139 1 132 . 1 1 28 28 TRP CB C 13 29.048 0.10 . 1 . . . . . 28 TRP CB . 27139 1 133 . 1 1 28 28 TRP N N 15 118.787 0.10 . 1 . . . . . 28 TRP N . 27139 1 134 . 1 1 29 29 GLN H H 1 8.487 0.01 . 1 . . . . . 29 GLN H . 27139 1 135 . 1 1 29 29 GLN HA H 1 3.581 0.01 . 1 . . . . . 29 GLN HA . 27139 1 136 . 1 1 29 29 GLN C C 13 178.815 0.10 . 1 . . . . . 29 GLN C . 27139 1 137 . 1 1 29 29 GLN CA C 13 59.085 0.10 . 1 . . . . . 29 GLN CA . 27139 1 138 . 1 1 29 29 GLN CB C 13 27.780 0.10 . 1 . . . . . 29 GLN CB . 27139 1 139 . 1 1 29 29 GLN N N 15 119.114 0.10 . 1 . . . . . 29 GLN N . 27139 1 140 . 1 1 30 30 LEU H H 1 7.841 0.01 . 1 . . . . . 30 LEU H . 27139 1 141 . 1 1 30 30 LEU HA H 1 3.788 0.01 . 1 . . . . . 30 LEU HA . 27139 1 142 . 1 1 30 30 LEU C C 13 178.395 0.10 . 1 . . . . . 30 LEU C . 27139 1 143 . 1 1 30 30 LEU CA C 13 57.386 0.10 . 1 . . . . . 30 LEU CA . 27139 1 144 . 1 1 30 30 LEU CB C 13 41.674 0.10 . 1 . . . . . 30 LEU CB . 27139 1 145 . 1 1 30 30 LEU N N 15 121.540 0.10 . 1 . . . . . 30 LEU N . 27139 1 146 . 1 1 31 31 ALA H H 1 8.134 0.01 . 1 . . . . . 31 ALA H . 27139 1 147 . 1 1 31 31 ALA HA H 1 4.736 0.01 . 1 . . . . . 31 ALA HA . 27139 1 148 . 1 1 31 31 ALA C C 13 179.845 0.10 . 1 . . . . . 31 ALA C . 27139 1 149 . 1 1 31 31 ALA CA C 13 54.773 0.10 . 1 . . . . . 31 ALA CA . 27139 1 150 . 1 1 31 31 ALA CB C 13 16.307 0.10 . 1 . . . . . 31 ALA CB . 27139 1 151 . 1 1 31 31 ALA N N 15 119.607 0.10 . 1 . . . . . 31 ALA N . 27139 1 152 . 1 1 32 32 GLN H H 1 7.571 0.01 . 1 . . . . . 32 GLN H . 27139 1 153 . 1 1 32 32 GLN HA H 1 3.789 0.01 . 1 . . . . . 32 GLN HA . 27139 1 154 . 1 1 32 32 GLN C C 13 179.699 0.10 . 1 . . . . . 32 GLN C . 27139 1 155 . 1 1 32 32 GLN CA C 13 57.496 0.10 . 1 . . . . . 32 GLN CA . 27139 1 156 . 1 1 32 32 GLN CB C 13 27.291 0.10 . 1 . . . . . 32 GLN CB . 27139 1 157 . 1 1 32 32 GLN N N 15 115.297 0.10 . 1 . . . . . 32 GLN N . 27139 1 158 . 1 1 33 33 GLN H H 1 7.674 0.01 . 1 . . . . . 33 GLN H . 27139 1 159 . 1 1 33 33 GLN HA H 1 3.891 0.01 . 1 . . . . . 33 GLN HA . 27139 1 160 . 1 1 33 33 GLN C C 13 177.825 0.10 . 1 . . . . . 33 GLN C . 27139 1 161 . 1 1 33 33 GLN CA C 13 58.464 0.10 . 1 . . . . . 33 GLN CA . 27139 1 162 . 1 1 33 33 GLN CB C 13 27.986 0.10 . 1 . . . . . 33 GLN CB . 27139 1 163 . 1 1 33 33 GLN N N 15 119.719 0.10 . 1 . . . . . 33 GLN N . 27139 1 164 . 1 1 34 34 LEU H H 1 7.642 0.01 . 1 . . . . . 34 LEU H . 27139 1 165 . 1 1 34 34 LEU HA H 1 4.217 0.01 . 1 . . . . . 34 LEU HA . 27139 1 166 . 1 1 34 34 LEU C C 13 175.188 0.10 . 1 . . . . . 34 LEU C . 27139 1 167 . 1 1 34 34 LEU CA C 13 54.196 0.10 . 1 . . . . . 34 LEU CA . 27139 1 168 . 1 1 34 34 LEU CB C 13 42.104 0.10 . 1 . . . . . 34 LEU CB . 27139 1 169 . 1 1 34 34 LEU N N 15 116.438 0.10 . 1 . . . . . 34 LEU N . 27139 1 170 . 1 1 35 35 ASN H H 1 7.509 0.01 . 1 . . . . . 35 ASN H . 27139 1 171 . 1 1 35 35 ASN HA H 1 4.130 0.01 . 1 . . . . . 35 ASN HA . 27139 1 172 . 1 1 35 35 ASN C C 13 173.099 0.10 . 1 . . . . . 35 ASN C . 27139 1 173 . 1 1 35 35 ASN CA C 13 53.918 0.10 . 1 . . . . . 35 ASN CA . 27139 1 174 . 1 1 35 35 ASN CB C 13 36.614 0.10 . 1 . . . . . 35 ASN CB . 27139 1 175 . 1 1 35 35 ASN N N 15 117.478 0.10 . 1 . . . . . 35 ASN N . 27139 1 176 . 1 1 36 36 LEU H H 1 7.696 0.01 . 1 . . . . . 36 LEU H . 27139 1 177 . 1 1 36 36 LEU HA H 1 4.355 0.01 . 1 . . . . . 36 LEU HA . 27139 1 178 . 1 1 36 36 LEU C C 13 176.235 0.10 . 1 . . . . . 36 LEU C . 27139 1 179 . 1 1 36 36 LEU CA C 13 52.634 0.10 . 1 . . . . . 36 LEU CA . 27139 1 180 . 1 1 36 36 LEU CB C 13 42.493 0.10 . 1 . . . . . 36 LEU CB . 27139 1 181 . 1 1 36 36 LEU N N 15 114.749 0.10 . 1 . . . . . 36 LEU N . 27139 1 182 . 1 1 37 37 HIS H H 1 10.152 0.01 . 1 . . . . . 37 HIS H . 27139 1 183 . 1 1 37 37 HIS HA H 1 4.558 0.01 . 1 . . . . . 37 HIS HA . 27139 1 184 . 1 1 37 37 HIS C C 13 172.704 0.10 . 1 . . . . . 37 HIS C . 27139 1 185 . 1 1 37 37 HIS CA C 13 55.676 0.10 . 1 . . . . . 37 HIS CA . 27139 1 186 . 1 1 37 37 HIS CB C 13 30.691 0.10 . 1 . . . . . 37 HIS CB . 27139 1 187 . 1 1 37 37 HIS N N 15 116.628 0.10 . 1 . . . . . 37 HIS N . 27139 1 188 . 1 1 38 38 GLY H H 1 8.714 0.01 . 1 . . . . . 38 GLY H . 27139 1 189 . 1 1 38 38 GLY C C 13 171.449 0.10 . 1 . . . . . 38 GLY C . 27139 1 190 . 1 1 38 38 GLY CA C 13 44.869 0.10 . 1 . . . . . 38 GLY CA . 27139 1 191 . 1 1 38 38 GLY N N 15 110.956 0.10 . 1 . . . . . 38 GLY N . 27139 1 192 . 1 1 39 39 ASP H H 1 9.338 0.01 . 1 . . . . . 39 ASP H . 27139 1 193 . 1 1 39 39 ASP HA H 1 4.496 0.01 . 1 . . . . . 39 ASP HA . 27139 1 194 . 1 1 39 39 ASP C C 13 173.570 0.10 . 1 . . . . . 39 ASP C . 27139 1 195 . 1 1 39 39 ASP CA C 13 52.930 0.10 . 1 . . . . . 39 ASP CA . 27139 1 196 . 1 1 39 39 ASP CB C 13 43.948 0.10 . 1 . . . . . 39 ASP CB . 27139 1 197 . 1 1 39 39 ASP N N 15 121.763 0.10 . 1 . . . . . 39 ASP N . 27139 1 198 . 1 1 40 40 VAL H H 1 7.902 0.01 . 1 . . . . . 40 VAL H . 27139 1 199 . 1 1 40 40 VAL HA H 1 5.178 0.01 . 1 . . . . . 40 VAL HA . 27139 1 200 . 1 1 40 40 VAL C C 13 171.294 0.10 . 1 . . . . . 40 VAL C . 27139 1 201 . 1 1 40 40 VAL CA C 13 58.304 0.10 . 1 . . . . . 40 VAL CA . 27139 1 202 . 1 1 40 40 VAL CB C 13 34.618 0.10 . 1 . . . . . 40 VAL CB . 27139 1 203 . 1 1 40 40 VAL N N 15 113.681 0.10 . 1 . . . . . 40 VAL N . 27139 1 204 . 1 1 41 41 CYS H H 1 8.787 0.01 . 1 . . . . . 41 CYS H . 27139 1 205 . 1 1 41 41 CYS HA H 1 5.182 0.01 . 1 . . . . . 41 CYS HA . 27139 1 206 . 1 1 41 41 CYS C C 13 173.205 0.10 . 1 . . . . . 41 CYS C . 27139 1 207 . 1 1 41 41 CYS CA C 13 56.006 0.10 . 1 . . . . . 41 CYS CA . 27139 1 208 . 1 1 41 41 CYS CB C 13 32.207 0.10 . 1 . . . . . 41 CYS CB . 27139 1 209 . 1 1 41 41 CYS N N 15 121.339 0.10 . 1 . . . . . 41 CYS N . 27139 1 210 . 1 1 42 42 ASN H H 1 9.226 0.01 . 1 . . . . . 42 ASN H . 27139 1 211 . 1 1 42 42 ASN HA H 1 5.244 0.01 . 1 . . . . . 42 ASN HA . 27139 1 212 . 1 1 42 42 ASN C C 13 175.116 0.10 . 1 . . . . . 42 ASN C . 27139 1 213 . 1 1 42 42 ASN CA C 13 53.286 0.10 . 1 . . . . . 42 ASN CA . 27139 1 214 . 1 1 42 42 ASN CB C 13 38.234 0.10 . 1 . . . . . 42 ASN CB . 27139 1 215 . 1 1 42 42 ASN N N 15 121.802 0.10 . 1 . . . . . 42 ASN N . 27139 1 216 . 1 1 43 43 ASP H H 1 8.115 0.01 . 1 . . . . . 43 ASP H . 27139 1 217 . 1 1 43 43 ASP HA H 1 4.778 0.01 . 1 . . . . . 43 ASP HA . 27139 1 218 . 1 1 43 43 ASP C C 13 175.623 0.10 . 1 . . . . . 43 ASP C . 27139 1 219 . 1 1 43 43 ASP CA C 13 53.649 0.10 . 1 . . . . . 43 ASP CA . 27139 1 220 . 1 1 43 43 ASP CB C 13 43.194 0.10 . 1 . . . . . 43 ASP CB . 27139 1 221 . 1 1 43 43 ASP N N 15 123.021 0.10 . 1 . . . . . 43 ASP N . 27139 1 222 . 1 1 44 44 GLY H H 1 8.899 0.01 . 1 . . . . . 44 GLY H . 27139 1 223 . 1 1 44 44 GLY HA2 H 1 3.704 0.01 . 1 . . . . . 44 GLY HA2 . 27139 1 224 . 1 1 44 44 GLY HA3 H 1 4.017 0.01 . 1 . . . . . 44 GLY HA3 . 27139 1 225 . 1 1 44 44 GLY C C 13 174.980 0.10 . 1 . . . . . 44 GLY C . 27139 1 226 . 1 1 44 44 GLY CA C 13 46.852 0.10 . 1 . . . . . 44 GLY CA . 27139 1 227 . 1 1 44 44 GLY N N 15 115.176 0.10 . 1 . . . . . 44 GLY N . 27139 1 228 . 1 1 45 45 ASP H H 1 8.557 0.01 . 1 . . . . . 45 ASP H . 27139 1 229 . 1 1 45 45 ASP HA H 1 4.757 0.01 . 1 . . . . . 45 ASP HA . 27139 1 230 . 1 1 45 45 ASP C C 13 176.221 0.10 . 1 . . . . . 45 ASP C . 27139 1 231 . 1 1 45 45 ASP CA C 13 53.901 0.10 . 1 . . . . . 45 ASP CA . 27139 1 232 . 1 1 45 45 ASP CB C 13 40.480 0.10 . 1 . . . . . 45 ASP CB . 27139 1 233 . 1 1 45 45 ASP N N 15 125.101 0.10 . 1 . . . . . 45 ASP N . 27139 1 234 . 1 1 46 46 GLY H H 1 8.160 0.01 . 1 . . . . . 46 GLY H . 27139 1 235 . 1 1 46 46 GLY HA2 H 1 4.535 0.01 . 1 . . . . . 46 GLY HA2 . 27139 1 236 . 1 1 46 46 GLY HA3 H 1 4.017 0.01 . 1 . . . . . 46 GLY HA3 . 27139 1 237 . 1 1 46 46 GLY C C 13 173.182 0.10 . 1 . . . . . 46 GLY C . 27139 1 238 . 1 1 46 46 GLY CA C 13 44.571 0.10 . 1 . . . . . 46 GLY CA . 27139 1 239 . 1 1 46 46 GLY N N 15 110.026 0.10 . 1 . . . . . 46 GLY N . 27139 1 240 . 1 1 47 47 VAL H H 1 8.730 0.01 . 1 . . . . . 47 VAL H . 27139 1 241 . 1 1 47 47 VAL HA H 1 5.006 0.01 . 1 . . . . . 47 VAL HA . 27139 1 242 . 1 1 47 47 VAL C C 13 173.723 0.10 . 1 . . . . . 47 VAL C . 27139 1 243 . 1 1 47 47 VAL CA C 13 60.837 0.10 . 1 . . . . . 47 VAL CA . 27139 1 244 . 1 1 47 47 VAL CB C 13 36.255 0.10 . 1 . . . . . 47 VAL CB . 27139 1 245 . 1 1 47 47 VAL N N 15 121.367 0.10 . 1 . . . . . 47 VAL N . 27139 1 246 . 1 1 48 48 GLU H H 1 9.200 0.01 . 1 . . . . . 48 GLU H . 27139 1 247 . 1 1 48 48 GLU HA H 1 5.642 0.01 . 1 . . . . . 48 GLU HA . 27139 1 248 . 1 1 48 48 GLU C C 13 175.541 0.10 . 1 . . . . . 48 GLU C . 27139 1 249 . 1 1 48 48 GLU CA C 13 54.074 0.10 . 1 . . . . . 48 GLU CA . 27139 1 250 . 1 1 48 48 GLU CB C 13 31.648 0.10 . 1 . . . . . 48 GLU CB . 27139 1 251 . 1 1 48 48 GLU N N 15 126.631 0.10 . 1 . . . . . 48 GLU N . 27139 1 252 . 1 1 49 49 VAL H H 1 9.574 0.01 . 1 . . . . . 49 VAL H . 27139 1 253 . 1 1 49 49 VAL HA H 1 5.179 0.01 . 1 . . . . . 49 VAL HA . 27139 1 254 . 1 1 49 49 VAL C C 13 174.233 0.10 . 1 . . . . . 49 VAL C . 27139 1 255 . 1 1 49 49 VAL CA C 13 60.473 0.10 . 1 . . . . . 49 VAL CA . 27139 1 256 . 1 1 49 49 VAL CB C 13 34.765 0.10 . 1 . . . . . 49 VAL CB . 27139 1 257 . 1 1 49 49 VAL N N 15 128.977 0.10 . 1 . . . . . 49 VAL N . 27139 1 258 . 1 1 50 50 ARG H H 1 9.357 0.01 . 1 . . . . . 50 ARG H . 27139 1 259 . 1 1 50 50 ARG HA H 1 5.481 0.01 . 1 . . . . . 50 ARG HA . 27139 1 260 . 1 1 50 50 ARG C C 13 175.684 0.10 . 1 . . . . . 50 ARG C . 27139 1 261 . 1 1 50 50 ARG CA C 13 55.146 0.10 . 1 . . . . . 50 ARG CA . 27139 1 262 . 1 1 50 50 ARG CB C 13 32.301 0.10 . 1 . . . . . 50 ARG CB . 27139 1 263 . 1 1 50 50 ARG N N 15 127.246 0.10 . 1 . . . . . 50 ARG N . 27139 1 264 . 1 1 51 51 LEU H H 1 9.247 0.01 . 1 . . . . . 51 LEU H . 27139 1 265 . 1 1 51 51 LEU HA H 1 5.900 0.01 . 1 . . . . . 51 LEU HA . 27139 1 266 . 1 1 51 51 LEU C C 13 178.954 0.10 . 1 . . . . . 51 LEU C . 27139 1 267 . 1 1 51 51 LEU CA C 13 53.079 0.10 . 1 . . . . . 51 LEU CA . 27139 1 268 . 1 1 51 51 LEU CB C 13 47.334 0.10 . 1 . . . . . 51 LEU CB . 27139 1 269 . 1 1 51 51 LEU N N 15 119.835 0.10 . 1 . . . . . 51 LEU N . 27139 1 270 . 1 1 52 52 ARG H H 1 8.671 0.01 . 1 . . . . . 52 ARG H . 27139 1 271 . 1 1 52 52 ARG HA H 1 4.599 0.01 . 1 . . . . . 52 ARG HA . 27139 1 272 . 1 1 52 52 ARG C C 13 175.226 0.10 . 1 . . . . . 52 ARG C . 27139 1 273 . 1 1 52 52 ARG CA C 13 57.996 0.10 . 1 . . . . . 52 ARG CA . 27139 1 274 . 1 1 52 52 ARG CB C 13 31.030 0.10 . 1 . . . . . 52 ARG CB . 27139 1 275 . 1 1 52 52 ARG N N 15 122.611 0.10 . 1 . . . . . 52 ARG N . 27139 1 276 . 1 1 53 53 GLU H H 1 8.089 0.01 . 1 . . . . . 53 GLU H . 27139 1 277 . 1 1 53 53 GLU HA H 1 3.303 0.01 . 1 . . . . . 53 GLU HA . 27139 1 278 . 1 1 53 53 GLU C C 13 174.640 0.10 . 1 . . . . . 53 GLU C . 27139 1 279 . 1 1 53 53 GLU CA C 13 58.078 0.10 . 1 . . . . . 53 GLU CA . 27139 1 280 . 1 1 53 53 GLU CB C 13 29.812 0.10 . 1 . . . . . 53 GLU CB . 27139 1 281 . 1 1 53 53 GLU N N 15 119.988 0.10 . 1 . . . . . 53 GLU N . 27139 1 282 . 1 1 54 54 ASP H H 1 8.027 0.01 . 1 . . . . . 54 ASP H . 27139 1 283 . 1 1 54 54 ASP HA H 1 4.724 0.01 . 1 . . . . . 54 ASP HA . 27139 1 284 . 1 1 54 54 ASP C C 13 177.275 0.10 . 1 . . . . . 54 ASP C . 27139 1 285 . 1 1 54 54 ASP CA C 13 52.268 0.10 . 1 . . . . . 54 ASP CA . 27139 1 286 . 1 1 54 54 ASP CB C 13 42.148 0.10 . 1 . . . . . 54 ASP CB . 27139 1 287 . 1 1 54 54 ASP N N 15 117.808 0.10 . 1 . . . . . 54 ASP N . 27139 1 288 . 1 1 55 55 PRO C C 13 175.944 0.10 . 1 . . . . . 55 PRO C . 27139 1 289 . 1 1 55 55 PRO CA C 13 63.367 0.10 . 1 . . . . . 55 PRO CA . 27139 1 290 . 1 1 55 55 PRO CB C 13 33.045 0.10 . 1 . . . . . 55 PRO CB . 27139 1 291 . 1 1 56 56 GLU H H 1 8.573 0.01 . 1 . . . . . 56 GLU H . 27139 1 292 . 1 1 56 56 GLU HA H 1 4.036 0.01 . 1 . . . . . 56 GLU HA . 27139 1 293 . 1 1 56 56 GLU C C 13 178.844 0.10 . 1 . . . . . 56 GLU C . 27139 1 294 . 1 1 56 56 GLU CA C 13 61.785 0.10 . 1 . . . . . 56 GLU CA . 27139 1 295 . 1 1 56 56 GLU CB C 13 28.314 0.10 . 1 . . . . . 56 GLU CB . 27139 1 296 . 1 1 56 56 GLU N N 15 123.196 0.10 . 1 . . . . . 56 GLU N . 27139 1 297 . 1 1 57 57 THR H H 1 8.529 0.01 . 1 . . . . . 57 THR H . 27139 1 298 . 1 1 57 57 THR HA H 1 4.048 0.01 . 1 . . . . . 57 THR HA . 27139 1 299 . 1 1 57 57 THR C C 13 176.150 0.10 . 1 . . . . . 57 THR C . 27139 1 300 . 1 1 57 57 THR CA C 13 66.484 0.10 . 1 . . . . . 57 THR CA . 27139 1 301 . 1 1 57 57 THR CB C 13 67.951 0.10 . 1 . . . . . 57 THR CB . 27139 1 302 . 1 1 57 57 THR N N 15 115.339 0.10 . 1 . . . . . 57 THR N . 27139 1 303 . 1 1 58 58 PHE H H 1 8.624 0.01 . 1 . . . . . 58 PHE H . 27139 1 304 . 1 1 58 58 PHE HA H 1 3.735 0.01 . 1 . . . . . 58 PHE HA . 27139 1 305 . 1 1 58 58 PHE C C 13 175.645 0.10 . 1 . . . . . 58 PHE C . 27139 1 306 . 1 1 58 58 PHE CA C 13 61.467 0.10 . 1 . . . . . 58 PHE CA . 27139 1 307 . 1 1 58 58 PHE CB C 13 38.085 0.10 . 1 . . . . . 58 PHE CB . 27139 1 308 . 1 1 58 58 PHE N N 15 123.413 0.10 . 1 . . . . . 58 PHE N . 27139 1 309 . 1 1 59 59 LEU H H 1 8.604 0.01 . 1 . . . . . 59 LEU H . 27139 1 310 . 1 1 59 59 LEU HA H 1 3.725 0.01 . 1 . . . . . 59 LEU HA . 27139 1 311 . 1 1 59 59 LEU C C 13 178.398 0.10 . 1 . . . . . 59 LEU C . 27139 1 312 . 1 1 59 59 LEU CA C 13 57.906 0.10 . 1 . . . . . 59 LEU CA . 27139 1 313 . 1 1 59 59 LEU CB C 13 41.636 0.10 . 1 . . . . . 59 LEU CB . 27139 1 314 . 1 1 59 59 LEU N N 15 117.771 0.10 . 1 . . . . . 59 LEU N . 27139 1 315 . 1 1 60 60 VAL H H 1 7.559 0.01 . 1 . . . . . 60 VAL H . 27139 1 316 . 1 1 60 60 VAL HA H 1 3.760 0.01 . 1 . . . . . 60 VAL HA . 27139 1 317 . 1 1 60 60 VAL C C 13 179.637 0.10 . 1 . . . . . 60 VAL C . 27139 1 318 . 1 1 60 60 VAL CA C 13 66.831 0.10 . 1 . . . . . 60 VAL CA . 27139 1 319 . 1 1 60 60 VAL CB C 13 31.579 0.10 . 1 . . . . . 60 VAL CB . 27139 1 320 . 1 1 60 60 VAL N N 15 117.810 0.10 . 1 . . . . . 60 VAL N . 27139 1 321 . 1 1 61 61 GLN H H 1 7.750 0.01 . 1 . . . . . 61 GLN H . 27139 1 322 . 1 1 61 61 GLN HA H 1 3.954 0.01 . 1 . . . . . 61 GLN HA . 27139 1 323 . 1 1 61 61 GLN C C 13 177.419 0.10 . 1 . . . . . 61 GLN C . 27139 1 324 . 1 1 61 61 GLN CA C 13 58.244 0.10 . 1 . . . . . 61 GLN CA . 27139 1 325 . 1 1 61 61 GLN CB C 13 28.565 0.10 . 1 . . . . . 61 GLN CB . 27139 1 326 . 1 1 61 61 GLN N N 15 117.297 0.10 . 1 . . . . . 61 GLN N . 27139 1 327 . 1 1 62 62 LEU H H 1 8.622 0.01 . 1 . . . . . 62 LEU H . 27139 1 328 . 1 1 62 62 LEU HA H 1 3.680 0.01 . 1 . . . . . 62 LEU HA . 27139 1 329 . 1 1 62 62 LEU C C 13 177.426 0.10 . 1 . . . . . 62 LEU C . 27139 1 330 . 1 1 62 62 LEU CA C 13 57.938 0.10 . 1 . . . . . 62 LEU CA . 27139 1 331 . 1 1 62 62 LEU CB C 13 42.051 0.10 . 1 . . . . . 62 LEU CB . 27139 1 332 . 1 1 62 62 LEU N N 15 122.689 0.10 . 1 . . . . . 62 LEU N . 27139 1 333 . 1 1 63 63 TYR H H 1 7.471 0.01 . 1 . . . . . 63 TYR H . 27139 1 334 . 1 1 63 63 TYR HA H 1 3.089 0.01 . 1 . . . . . 63 TYR HA . 27139 1 335 . 1 1 63 63 TYR C C 13 179.729 0.10 . 1 . . . . . 63 TYR C . 27139 1 336 . 1 1 63 63 TYR CA C 13 61.430 0.10 . 1 . . . . . 63 TYR CA . 27139 1 337 . 1 1 63 63 TYR CB C 13 38.209 0.10 . 1 . . . . . 63 TYR CB . 27139 1 338 . 1 1 63 63 TYR N N 15 112.102 0.10 . 1 . . . . . 63 TYR N . 27139 1 339 . 1 1 64 64 GLN H H 1 7.953 0.01 . 1 . . . . . 64 GLN H . 27139 1 340 . 1 1 64 64 GLN HA H 1 4.019 0.01 . 1 . . . . . 64 GLN HA . 27139 1 341 . 1 1 64 64 GLN C C 13 177.554 0.10 . 1 . . . . . 64 GLN C . 27139 1 342 . 1 1 64 64 GLN CA C 13 58.562 0.10 . 1 . . . . . 64 GLN CA . 27139 1 343 . 1 1 64 64 GLN CB C 13 29.108 0.10 . 1 . . . . . 64 GLN CB . 27139 1 344 . 1 1 64 64 GLN N N 15 116.725 0.10 . 1 . . . . . 64 GLN N . 27139 1 345 . 1 1 65 65 HIS H H 1 8.080 0.01 . 1 . . . . . 65 HIS H . 27139 1 346 . 1 1 65 65 HIS HA H 1 4.859 0.01 . 1 . . . . . 65 HIS HA . 27139 1 347 . 1 1 65 65 HIS C C 13 171.454 0.10 . 1 . . . . . 65 HIS C . 27139 1 348 . 1 1 65 65 HIS CA C 13 54.267 0.10 . 1 . . . . . 65 HIS CA . 27139 1 349 . 1 1 65 65 HIS CB C 13 28.477 0.10 . 1 . . . . . 65 HIS CB . 27139 1 350 . 1 1 65 65 HIS N N 15 112.443 0.10 . 1 . . . . . 65 HIS N . 27139 1 351 . 1 1 66 66 CYS H H 1 6.872 0.01 . 1 . . . . . 66 CYS H . 27139 1 352 . 1 1 66 66 CYS HA H 1 3.940 0.01 . 1 . . . . . 66 CYS HA . 27139 1 353 . 1 1 66 66 CYS C C 13 172.547 0.10 . 1 . . . . . 66 CYS C . 27139 1 354 . 1 1 66 66 CYS CA C 13 57.788 0.10 . 1 . . . . . 66 CYS CA . 27139 1 355 . 1 1 66 66 CYS CB C 13 27.023 0.10 . 1 . . . . . 66 CYS CB . 27139 1 356 . 1 1 66 66 CYS N N 15 121.513 0.10 . 1 . . . . . 66 CYS N . 27139 1 357 . 1 1 69 69 LEU H H 1 8.063 0.01 . 1 . . . . . 69 LEU H . 27139 1 358 . 1 1 69 69 LEU HA H 1 4.254 0.01 . 1 . . . . . 69 LEU HA . 27139 1 359 . 1 1 69 69 LEU C C 13 176.697 0.10 . 1 . . . . . 69 LEU C . 27139 1 360 . 1 1 69 69 LEU CA C 13 55.559 0.10 . 1 . . . . . 69 LEU CA . 27139 1 361 . 1 1 69 69 LEU CB C 13 41.358 0.10 . 1 . . . . . 69 LEU CB . 27139 1 362 . 1 1 69 69 LEU N N 15 115.284 0.10 . 1 . . . . . 69 LEU N . 27139 1 363 . 1 1 70 70 ALA H H 1 7.845 0.01 . 1 . . . . . 70 ALA H . 27139 1 364 . 1 1 70 70 ALA HA H 1 4.880 0.01 . 1 . . . . . 70 ALA HA . 27139 1 365 . 1 1 70 70 ALA C C 13 175.701 0.10 . 1 . . . . . 70 ALA C . 27139 1 366 . 1 1 70 70 ALA CA C 13 50.046 0.10 . 1 . . . . . 70 ALA CA . 27139 1 367 . 1 1 70 70 ALA CB C 13 22.062 0.10 . 1 . . . . . 70 ALA CB . 27139 1 368 . 1 1 70 70 ALA N N 15 120.746 0.10 . 1 . . . . . 70 ALA N . 27139 1 369 . 1 1 71 71 ARG H H 1 7.987 0.01 . 1 . . . . . 71 ARG H . 27139 1 370 . 1 1 71 71 ARG HA H 1 4.427 0.01 . 1 . . . . . 71 ARG HA . 27139 1 371 . 1 1 71 71 ARG C C 13 174.208 0.10 . 1 . . . . . 71 ARG C . 27139 1 372 . 1 1 71 71 ARG CA C 13 55.767 0.10 . 1 . . . . . 71 ARG CA . 27139 1 373 . 1 1 71 71 ARG CB C 13 33.238 0.10 . 1 . . . . . 71 ARG CB . 27139 1 374 . 1 1 71 71 ARG N N 15 119.622 0.10 . 1 . . . . . 71 ARG N . 27139 1 375 . 1 1 72 72 ILE H H 1 9.001 0.01 . 1 . . . . . 72 ILE H . 27139 1 376 . 1 1 72 72 ILE HA H 1 3.886 0.01 . 1 . . . . . 72 ILE HA . 27139 1 377 . 1 1 72 72 ILE C C 13 175.094 0.10 . 1 . . . . . 72 ILE C . 27139 1 378 . 1 1 72 72 ILE CA C 13 61.503 0.10 . 1 . . . . . 72 ILE CA . 27139 1 379 . 1 1 72 72 ILE CB C 13 38.380 0.10 . 1 . . . . . 72 ILE CB . 27139 1 380 . 1 1 72 72 ILE N N 15 128.468 0.10 . 1 . . . . . 72 ILE N . 27139 1 381 . 1 1 73 73 ASP H H 1 9.531 0.01 . 1 . . . . . 73 ASP H . 27139 1 382 . 1 1 73 73 ASP HA H 1 4.900 0.01 . 1 . . . . . 73 ASP HA . 27139 1 383 . 1 1 73 73 ASP C C 13 176.546 0.10 . 1 . . . . . 73 ASP C . 27139 1 384 . 1 1 73 73 ASP CA C 13 55.466 0.10 . 1 . . . . . 73 ASP CA . 27139 1 385 . 1 1 73 73 ASP CB C 13 41.868 0.10 . 1 . . . . . 73 ASP CB . 27139 1 386 . 1 1 73 73 ASP N N 15 128.356 0.10 . 1 . . . . . 73 ASP N . 27139 1 387 . 1 1 74 74 SER H H 1 7.843 0.01 . 1 . . . . . 74 SER H . 27139 1 388 . 1 1 74 74 SER HA H 1 4.642 0.01 . 1 . . . . . 74 SER HA . 27139 1 389 . 1 1 74 74 SER C C 13 171.998 0.10 . 1 . . . . . 74 SER C . 27139 1 390 . 1 1 74 74 SER CA C 13 58.014 0.10 . 1 . . . . . 74 SER CA . 27139 1 391 . 1 1 74 74 SER CB C 13 64.593 0.10 . 1 . . . . . 74 SER CB . 27139 1 392 . 1 1 74 74 SER N N 15 111.632 0.10 . 1 . . . . . 74 SER N . 27139 1 393 . 1 1 75 75 VAL H H 1 8.367 0.01 . 1 . . . . . 75 VAL H . 27139 1 394 . 1 1 75 75 VAL HA H 1 4.997 0.01 . 1 . . . . . 75 VAL HA . 27139 1 395 . 1 1 75 75 VAL C C 13 175.273 0.10 . 1 . . . . . 75 VAL C . 27139 1 396 . 1 1 75 75 VAL CA C 13 61.838 0.10 . 1 . . . . . 75 VAL CA . 27139 1 397 . 1 1 75 75 VAL CB C 13 34.529 0.10 . 1 . . . . . 75 VAL CB . 27139 1 398 . 1 1 75 75 VAL N N 15 120.162 0.10 . 1 . . . . . 75 VAL N . 27139 1 399 . 1 1 76 76 GLU H H 1 8.927 0.01 . 1 . . . . . 76 GLU H . 27139 1 400 . 1 1 76 76 GLU HA H 1 4.785 0.01 . 1 . . . . . 76 GLU HA . 27139 1 401 . 1 1 76 76 GLU C C 13 175.033 0.10 . 1 . . . . . 76 GLU C . 27139 1 402 . 1 1 76 76 GLU CA C 13 54.553 0.10 . 1 . . . . . 76 GLU CA . 27139 1 403 . 1 1 76 76 GLU CB C 13 31.920 0.10 . 1 . . . . . 76 GLU CB . 27139 1 404 . 1 1 76 76 GLU N N 15 128.298 0.10 . 1 . . . . . 76 GLU N . 27139 1 405 . 1 1 77 77 ARG H H 1 8.926 0.01 . 1 . . . . . 77 ARG H . 27139 1 406 . 1 1 77 77 ARG HA H 1 5.443 0.01 . 1 . . . . . 77 ARG HA . 27139 1 407 . 1 1 77 77 ARG C C 13 175.010 0.10 . 1 . . . . . 77 ARG C . 27139 1 408 . 1 1 77 77 ARG CA C 13 54.303 0.10 . 1 . . . . . 77 ARG CA . 27139 1 409 . 1 1 77 77 ARG CB C 13 33.506 0.10 . 1 . . . . . 77 ARG CB . 27139 1 410 . 1 1 77 77 ARG N N 15 124.287 0.10 . 1 . . . . . 77 ARG N . 27139 1 411 . 1 1 78 78 GLU H H 1 8.904 0.01 . 1 . . . . . 78 GLU H . 27139 1 412 . 1 1 78 78 GLU HA H 1 5.064 0.01 . 1 . . . . . 78 GLU HA . 27139 1 413 . 1 1 78 78 GLU C C 13 172.653 0.10 . 1 . . . . . 78 GLU C . 27139 1 414 . 1 1 78 78 GLU CA C 13 53.936 0.10 . 1 . . . . . 78 GLU CA . 27139 1 415 . 1 1 78 78 GLU CB C 13 32.224 0.10 . 1 . . . . . 78 GLU CB . 27139 1 416 . 1 1 78 78 GLU N N 15 123.519 0.10 . 1 . . . . . 78 GLU N . 27139 1 417 . 1 1 80 80 PHE H H 1 7.651 0.01 . 1 . . . . . 80 PHE H . 27139 1 418 . 1 1 80 80 PHE HA H 1 4.510 0.01 . 1 . . . . . 80 PHE HA . 27139 1 419 . 1 1 80 80 PHE C C 13 172.034 0.10 . 1 . . . . . 80 PHE C . 27139 1 420 . 1 1 80 80 PHE CA C 13 57.356 0.10 . 1 . . . . . 80 PHE CA . 27139 1 421 . 1 1 80 80 PHE CB C 13 42.514 0.10 . 1 . . . . . 80 PHE CB . 27139 1 422 . 1 1 80 80 PHE N N 15 121.598 0.10 . 1 . . . . . 80 PHE N . 27139 1 423 . 1 1 81 81 ILE H H 1 7.629 0.01 . 1 . . . . . 81 ILE H . 27139 1 424 . 1 1 81 81 ILE HA H 1 4.126 0.01 . 1 . . . . . 81 ILE HA . 27139 1 425 . 1 1 81 81 ILE C C 13 175.157 0.10 . 1 . . . . . 81 ILE C . 27139 1 426 . 1 1 81 81 ILE CA C 13 59.356 0.10 . 1 . . . . . 81 ILE CA . 27139 1 427 . 1 1 81 81 ILE CB C 13 37.514 0.10 . 1 . . . . . 81 ILE CB . 27139 1 428 . 1 1 81 81 ILE N N 15 126.012 0.10 . 1 . . . . . 81 ILE N . 27139 1 429 . 1 1 82 82 TRP H H 1 8.418 0.01 . 1 . . . . . 82 TRP H . 27139 1 430 . 1 1 82 82 TRP HA H 1 4.263 0.01 . 1 . . . . . 82 TRP HA . 27139 1 431 . 1 1 82 82 TRP C C 13 176.959 0.10 . 1 . . . . . 82 TRP C . 27139 1 432 . 1 1 82 82 TRP CA C 13 56.714 0.10 . 1 . . . . . 82 TRP CA . 27139 1 433 . 1 1 82 82 TRP CB C 13 29.132 0.10 . 1 . . . . . 82 TRP CB . 27139 1 434 . 1 1 82 82 TRP N N 15 128.437 0.10 . 1 . . . . . 82 TRP N . 27139 1 435 . 1 1 83 83 SER H H 1 9.117 0.01 . 1 . . . . . 83 SER H . 27139 1 436 . 1 1 83 83 SER HA H 1 4.336 0.01 . 1 . . . . . 83 SER HA . 27139 1 437 . 1 1 83 83 SER CA C 13 60.379 0.10 . 1 . . . . . 83 SER CA . 27139 1 438 . 1 1 83 83 SER CB C 13 62.521 0.10 . 1 . . . . . 83 SER CB . 27139 1 439 . 1 1 83 83 SER N N 15 121.194 0.10 . 1 . . . . . 83 SER N . 27139 1 440 . 1 1 84 84 GLN H H 1 7.585 0.01 . 1 . . . . . 84 GLN H . 27139 1 441 . 1 1 84 84 GLN HA H 1 4.511 0.01 . 1 . . . . . 84 GLN HA . 27139 1 442 . 1 1 84 84 GLN C C 13 175.204 0.10 . 1 . . . . . 84 GLN C . 27139 1 443 . 1 1 84 84 GLN CA C 13 54.480 0.10 . 1 . . . . . 84 GLN CA . 27139 1 444 . 1 1 84 84 GLN CB C 13 30.785 0.10 . 1 . . . . . 84 GLN CB . 27139 1 445 . 1 1 84 84 GLN N N 15 118.837 0.10 . 1 . . . . . 84 GLN N . 27139 1 446 . 1 1 85 85 LEU H H 1 8.815 0.01 . 1 . . . . . 85 LEU H . 27139 1 447 . 1 1 85 85 LEU HA H 1 3.936 0.01 . 1 . . . . . 85 LEU HA . 27139 1 448 . 1 1 85 85 LEU C C 13 174.758 0.10 . 1 . . . . . 85 LEU C . 27139 1 449 . 1 1 85 85 LEU CA C 13 53.152 0.10 . 1 . . . . . 85 LEU CA . 27139 1 450 . 1 1 85 85 LEU CB C 13 40.658 0.10 . 1 . . . . . 85 LEU CB . 27139 1 451 . 1 1 85 85 LEU N N 15 126.849 0.10 . 1 . . . . . 85 LEU N . 27139 1 452 . 1 1 87 87 THR H H 1 8.391 0.01 . 1 . . . . . 87 THR H . 27139 1 453 . 1 1 87 87 THR HA H 1 4.113 0.01 . 1 . . . . . 87 THR HA . 27139 1 454 . 1 1 87 87 THR C C 13 173.900 0.10 . 1 . . . . . 87 THR C . 27139 1 455 . 1 1 87 87 THR CA C 13 61.356 0.10 . 1 . . . . . 87 THR CA . 27139 1 456 . 1 1 87 87 THR CB C 13 68.845 0.10 . 1 . . . . . 87 THR CB . 27139 1 457 . 1 1 87 87 THR N N 15 110.996 0.10 . 1 . . . . . 87 THR N . 27139 1 458 . 1 1 88 88 GLU H H 1 7.977 0.01 . 1 . . . . . 88 GLU H . 27139 1 459 . 1 1 88 88 GLU C C 13 174.471 0.10 . 1 . . . . . 88 GLU C . 27139 1 460 . 1 1 88 88 GLU CA C 13 54.501 0.10 . 1 . . . . . 88 GLU CA . 27139 1 461 . 1 1 88 88 GLU CB C 13 32.865 0.10 . 1 . . . . . 88 GLU CB . 27139 1 462 . 1 1 88 88 GLU N N 15 120.332 0.10 . 1 . . . . . 88 GLU N . 27139 1 463 . 1 1 89 89 PHE H H 1 9.204 0.01 . 1 . . . . . 89 PHE H . 27139 1 464 . 1 1 89 89 PHE HA H 1 5.480 0.01 . 1 . . . . . 89 PHE HA . 27139 1 465 . 1 1 89 89 PHE C C 13 175.351 0.10 . 1 . . . . . 89 PHE C . 27139 1 466 . 1 1 89 89 PHE CA C 13 57.393 0.10 . 1 . . . . . 89 PHE CA . 27139 1 467 . 1 1 89 89 PHE CB C 13 40.256 0.10 . 1 . . . . . 89 PHE CB . 27139 1 468 . 1 1 89 89 PHE N N 15 124.328 0.10 . 1 . . . . . 89 PHE N . 27139 1 469 . 1 1 90 90 THR H H 1 7.711 0.01 . 1 . . . . . 90 THR H . 27139 1 470 . 1 1 90 90 THR HA H 1 4.903 0.01 . 1 . . . . . 90 THR HA . 27139 1 471 . 1 1 90 90 THR C C 13 172.665 0.10 . 1 . . . . . 90 THR C . 27139 1 472 . 1 1 90 90 THR CA C 13 60.526 0.10 . 1 . . . . . 90 THR CA . 27139 1 473 . 1 1 90 90 THR CB C 13 72.123 0.10 . 1 . . . . . 90 THR CB . 27139 1 474 . 1 1 90 90 THR N N 15 119.719 0.10 . 1 . . . . . 90 THR N . 27139 1 475 . 1 1 91 91 ILE H H 1 8.465 0.01 . 1 . . . . . 91 ILE H . 27139 1 476 . 1 1 91 91 ILE HA H 1 4.446 0.01 . 1 . . . . . 91 ILE HA . 27139 1 477 . 1 1 91 91 ILE C C 13 175.227 0.10 . 1 . . . . . 91 ILE C . 27139 1 478 . 1 1 91 91 ILE CA C 13 61.296 0.10 . 1 . . . . . 91 ILE CA . 27139 1 479 . 1 1 91 91 ILE CB C 13 38.557 0.10 . 1 . . . . . 91 ILE CB . 27139 1 480 . 1 1 91 91 ILE N N 15 121.736 0.10 . 1 . . . . . 91 ILE N . 27139 1 481 . 1 1 92 92 ARG H H 1 8.808 0.01 . 1 . . . . . 92 ARG H . 27139 1 482 . 1 1 92 92 ARG HA H 1 4.443 0.01 . 1 . . . . . 92 ARG HA . 27139 1 483 . 1 1 92 92 ARG C C 13 179.993 0.10 . 1 . . . . . 92 ARG C . 27139 1 484 . 1 1 92 92 ARG CA C 13 56.542 0.10 . 1 . . . . . 92 ARG CA . 27139 1 485 . 1 1 92 92 ARG CB C 13 32.166 0.10 . 1 . . . . . 92 ARG CB . 27139 1 486 . 1 1 92 92 ARG N N 15 134.446 0.10 . 1 . . . . . 92 ARG N . 27139 1 stop_ save_