data_27553 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27553 _Entry.Title ; 1H, 15N, and 13C resonance assignments of the intrinsically disordered SH4 and Unique domains of p59Hck ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-23 _Entry.Accession_date 2018-07-23 _Entry.Last_release_date 2018-07-23 _Entry.Original_release_date 2018-07-23 _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 Matthew Pond . . . . 27553 2 Benoit Roux . . . . 27553 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27553 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 165 27553 '15N chemical shifts' 49 27553 '1H chemical shifts' 201 27553 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 . . 2019-04-11 2018-07-23 update BMRB 'update entry citation' 27553 1 . . 2018-11-15 2018-07-23 original author 'original release' 27553 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27554 'intrinsically disordered SH4 and Unique domains of p61Hck' 27553 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27553 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30284668 _Citation.Full_citation . _Citation.Title ; 1H, 15N, and 13C resonance assignments of the intrinsically disordered SH4 and Unique domains of Hck ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 1 _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 71 _Citation.Page_last 74 _Citation.Year 2019 _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 Matthew Pond . P. . . 27553 1 2 Lydia Blachowicz . . . . 27553 1 3 Benoit Roux . . . . 27553 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27553 _Assembly.ID 1 _Assembly.Name Hck _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 Hck 1 $Hck A . yes 'intrinsically disordered' no no . . . 27553 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hck _Entity.Sf_category entity _Entity.Sf_framecode Hck _Entity.Entry_ID 27553 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hck _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 ; GCMKSKFLQVGGNTFSKTET SASPHCPVYVPDPTSTIKPG PNSHNSNTPGIREAGSE ; _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 57 _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 23 GLY . 27553 1 2 24 CYS . 27553 1 3 25 MET . 27553 1 4 26 LYS . 27553 1 5 27 SER . 27553 1 6 28 LYS . 27553 1 7 29 PHE . 27553 1 8 30 LEU . 27553 1 9 31 GLN . 27553 1 10 32 VAL . 27553 1 11 33 GLY . 27553 1 12 34 GLY . 27553 1 13 35 ASN . 27553 1 14 36 THR . 27553 1 15 37 PHE . 27553 1 16 38 SER . 27553 1 17 39 LYS . 27553 1 18 40 THR . 27553 1 19 41 GLU . 27553 1 20 42 THR . 27553 1 21 43 SER . 27553 1 22 44 ALA . 27553 1 23 45 SER . 27553 1 24 46 PRO . 27553 1 25 47 HIS . 27553 1 26 48 CYS . 27553 1 27 49 PRO . 27553 1 28 50 VAL . 27553 1 29 51 TYR . 27553 1 30 52 VAL . 27553 1 31 53 PRO . 27553 1 32 54 ASP . 27553 1 33 55 PRO . 27553 1 34 56 THR . 27553 1 35 57 SER . 27553 1 36 58 THR . 27553 1 37 59 ILE . 27553 1 38 60 LYS . 27553 1 39 61 PRO . 27553 1 40 62 GLY . 27553 1 41 63 PRO . 27553 1 42 64 ASN . 27553 1 43 65 SER . 27553 1 44 66 HIS . 27553 1 45 67 ASN . 27553 1 46 68 SER . 27553 1 47 69 ASN . 27553 1 48 70 THR . 27553 1 49 71 PRO . 27553 1 50 72 GLY . 27553 1 51 73 ILE . 27553 1 52 74 ARG . 27553 1 53 75 GLU . 27553 1 54 76 ALA . 27553 1 55 77 GLY . 27553 1 56 78 SER . 27553 1 57 79 GLU . 27553 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 27553 1 . CYS 2 2 27553 1 . MET 3 3 27553 1 . LYS 4 4 27553 1 . SER 5 5 27553 1 . LYS 6 6 27553 1 . PHE 7 7 27553 1 . LEU 8 8 27553 1 . GLN 9 9 27553 1 . VAL 10 10 27553 1 . GLY 11 11 27553 1 . GLY 12 12 27553 1 . ASN 13 13 27553 1 . THR 14 14 27553 1 . PHE 15 15 27553 1 . SER 16 16 27553 1 . LYS 17 17 27553 1 . THR 18 18 27553 1 . GLU 19 19 27553 1 . THR 20 20 27553 1 . SER 21 21 27553 1 . ALA 22 22 27553 1 . SER 23 23 27553 1 . PRO 24 24 27553 1 . HIS 25 25 27553 1 . CYS 26 26 27553 1 . PRO 27 27 27553 1 . VAL 28 28 27553 1 . TYR 29 29 27553 1 . VAL 30 30 27553 1 . PRO 31 31 27553 1 . ASP 32 32 27553 1 . PRO 33 33 27553 1 . THR 34 34 27553 1 . SER 35 35 27553 1 . THR 36 36 27553 1 . ILE 37 37 27553 1 . LYS 38 38 27553 1 . PRO 39 39 27553 1 . GLY 40 40 27553 1 . PRO 41 41 27553 1 . ASN 42 42 27553 1 . SER 43 43 27553 1 . HIS 44 44 27553 1 . ASN 45 45 27553 1 . SER 46 46 27553 1 . ASN 47 47 27553 1 . THR 48 48 27553 1 . PRO 49 49 27553 1 . GLY 50 50 27553 1 . ILE 51 51 27553 1 . ARG 52 52 27553 1 . GLU 53 53 27553 1 . ALA 54 54 27553 1 . GLY 55 55 27553 1 . SER 56 56 27553 1 . GLU 57 57 27553 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 27553 _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 $Hck . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27553 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 27553 _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 $Hck . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . 'plasmid modified' 27553 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27553 _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 Hck '[U-13C; U-15N]' . . 1 $Hck . . 700 . . uM . . . . 27553 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 27553 1 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 27553 1 4 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 27553 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27553 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Hck [U-15N] . . 1 $Hck . . 550 . . uM . . . . 27553 2 2 D2O [U-2H] . . . . . . 10 . . % . . . . 27553 2 3 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 27553 2 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 27553 2 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 27553 _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' 55 . mM 27553 1 pH 4.5 . pH 27553 1 pressure 1 . atm 27553 1 temperature 298.15 . K 27553 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27553 _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' . . 27553 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27553 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27553 _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' . . 27553 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27553 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27553 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27553 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27553 3 stop_ save_ save_MddNMR _Software.Sf_category software _Software.Sf_framecode MddNMR _Software.Entry_ID 27553 _Software.ID 4 _Software.Type . _Software.Name MddNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'V. Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk' . . 27553 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27553 4 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 27553 _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 27553 _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 . . . 27553 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 27553 _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 CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 1 3 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 1 6 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27553 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 27553 _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 . . . . . 27553 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) not similar to the experimental sample tube' . . . . 27553 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27553 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 27553 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 27553 1 2 '3D HNCO' . . . 27553 1 3 '3D HBHA(CO)NH' . . . 27553 1 5 '3D HNCACB' . . . 27553 1 7 '2D 1H-15N HSQC' . . . 27553 1 9 '3D 1H-15N TOCSY' . . . 27553 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 3 $SPARKY . . 27553 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 HA2 H 1 3.88 0.01 . 2 . . . . . 23 GLY HA2 . 27553 1 2 . 1 1 1 1 GLY HA3 H 1 3.88 0.01 . 2 . . . . . 23 GLY HA3 . 27553 1 3 . 1 1 1 1 GLY C C 13 170.0 0.2 . 1 . . . . . 23 GLY C . 27553 1 4 . 1 1 1 1 GLY CA C 13 43.3 0.2 . 1 . . . . . 23 GLY CA . 27553 1 5 . 1 1 2 2 CYS H H 1 8.70 0.01 . 1 . . . . . 24 CYS H . 27553 1 6 . 1 1 2 2 CYS HA H 1 4.58 0.01 . 1 . . . . . 24 CYS HA . 27553 1 7 . 1 1 2 2 CYS HB2 H 1 2.93 0.02 . 2 . . . . . 24 CYS HB2 . 27553 1 8 . 1 1 2 2 CYS HB3 H 1 2.93 0.02 . 2 . . . . . 24 CYS HB3 . 27553 1 9 . 1 1 2 2 CYS C C 13 174.5 0.2 . 1 . . . . . 24 CYS C . 27553 1 10 . 1 1 2 2 CYS CA C 13 58.3 0.2 . 1 . . . . . 24 CYS CA . 27553 1 11 . 1 1 2 2 CYS CB C 13 28.2 0.2 . 1 . . . . . 24 CYS CB . 27553 1 12 . 1 1 2 2 CYS N N 15 118.9 0.1 . 1 . . . . . 24 CYS N . 27553 1 13 . 1 1 3 3 MET H H 1 8.65 0.01 . 1 . . . . . 25 MET H . 27553 1 14 . 1 1 3 3 MET HA H 1 4.49 0.01 . 1 . . . . . 25 MET HA . 27553 1 15 . 1 1 3 3 MET HB2 H 1 2.07 0.01 . 2 . . . . . 25 MET HB2 . 27553 1 16 . 1 1 3 3 MET HB3 H 1 2.02 0.01 . 2 . . . . . 25 MET HB3 . 27553 1 17 . 1 1 3 3 MET C C 13 176.1 0.2 . 1 . . . . . 25 MET C . 27553 1 18 . 1 1 3 3 MET CA C 13 55.6 0.2 . 1 . . . . . 25 MET CA . 27553 1 19 . 1 1 3 3 MET CB C 13 32.6 0.2 . 1 . . . . . 25 MET CB . 27553 1 20 . 1 1 3 3 MET N N 15 123.9 0.1 . 1 . . . . . 25 MET N . 27553 1 21 . 1 1 4 4 LYS H H 1 8.41 0.01 . 1 . . . . . 26 LYS H . 27553 1 22 . 1 1 4 4 LYS HA H 1 4.31 0.01 . 1 . . . . . 26 LYS HA . 27553 1 23 . 1 1 4 4 LYS HB2 H 1 1.82 0.01 . 2 . . . . . 26 LYS HB2 . 27553 1 24 . 1 1 4 4 LYS HB3 H 1 1.74 0.01 . 2 . . . . . 26 LYS HB3 . 27553 1 25 . 1 1 4 4 LYS C C 13 176.5 0.2 . 1 . . . . . 26 LYS C . 27553 1 26 . 1 1 4 4 LYS CA C 13 56.5 0.2 . 1 . . . . . 26 LYS CA . 27553 1 27 . 1 1 4 4 LYS CB C 13 33.0 0.2 . 1 . . . . . 26 LYS CB . 27553 1 28 . 1 1 4 4 LYS N N 15 123.4 0.1 . 1 . . . . . 26 LYS N . 27553 1 29 . 1 1 5 5 SER H H 1 8.28 0.01 . 1 . . . . . 27 SER H . 27553 1 30 . 1 1 5 5 SER HA H 1 4.37 0.01 . 1 . . . . . 27 SER HA . 27553 1 31 . 1 1 5 5 SER HB2 H 1 3.85 0.01 . 2 . . . . . 27 SER HB2 . 27553 1 32 . 1 1 5 5 SER HB3 H 1 3.77 0.01 . 2 . . . . . 27 SER HB3 . 27553 1 33 . 1 1 5 5 SER C C 13 174.6 0.2 . 1 . . . . . 27 SER C . 27553 1 34 . 1 1 5 5 SER CA C 13 58.5 0.2 . 1 . . . . . 27 SER CA . 27553 1 35 . 1 1 5 5 SER CB C 13 63.9 0.2 . 1 . . . . . 27 SER CB . 27553 1 36 . 1 1 5 5 SER N N 15 117.0 0.1 . 1 . . . . . 27 SER N . 27553 1 37 . 1 1 6 6 LYS H H 1 8.33 0.01 . 1 . . . . . 28 LYS H . 27553 1 38 . 1 1 6 6 LYS HA H 1 4.21 0.01 . 1 . . . . . 28 LYS HA . 27553 1 39 . 1 1 6 6 LYS HB2 H 1 1.65 0.01 . 2 . . . . . 28 LYS HB2 . 27553 1 40 . 1 1 6 6 LYS HB3 H 1 1.62 0.01 . 2 . . . . . 28 LYS HB3 . 27553 1 41 . 1 1 6 6 LYS C C 13 176.2 0.3 . 1 . . . . . 28 LYS C . 27553 1 42 . 1 1 6 6 LYS CA C 13 56.7 0.2 . 1 . . . . . 28 LYS CA . 27553 1 43 . 1 1 6 6 LYS CB C 13 32.4 0.3 . 1 . . . . . 28 LYS CB . 27553 1 44 . 1 1 6 6 LYS N N 15 123.3 0.1 . 1 . . . . . 28 LYS N . 27553 1 45 . 1 1 7 7 PHE H H 1 8.10 0.01 . 1 . . . . . 29 PHE H . 27553 1 46 . 1 1 7 7 PHE HA H 1 4.61 0.01 . 1 . . . . . 29 PHE HA . 27553 1 47 . 1 1 7 7 PHE HB2 H 1 3.13 0.01 . 2 . . . . . 29 PHE HB2 . 27553 1 48 . 1 1 7 7 PHE HB3 H 1 2.95 0.01 . 2 . . . . . 29 PHE HB3 . 27553 1 49 . 1 1 7 7 PHE C C 13 175.4 0.2 . 1 . . . . . 29 PHE C . 27553 1 50 . 1 1 7 7 PHE CA C 13 57.5 0.2 . 1 . . . . . 29 PHE CA . 27553 1 51 . 1 1 7 7 PHE CB C 13 39.4 0.2 . 1 . . . . . 29 PHE CB . 27553 1 52 . 1 1 7 7 PHE N N 15 120.3 0.1 . 1 . . . . . 29 PHE N . 27553 1 53 . 1 1 8 8 LEU H H 1 8.04 0.01 . 1 . . . . . 30 LEU H . 27553 1 54 . 1 1 8 8 LEU HA H 1 4.30 0.01 . 1 . . . . . 30 LEU HA . 27553 1 55 . 1 1 8 8 LEU HB2 H 1 1.54 0.02 . 2 . . . . . 30 LEU HB2 . 27553 1 56 . 1 1 8 8 LEU HB3 H 1 1.54 0.02 . 2 . . . . . 30 LEU HB3 . 27553 1 57 . 1 1 8 8 LEU C C 13 176.6 0.2 . 1 . . . . . 30 LEU C . 27553 1 58 . 1 1 8 8 LEU CA C 13 55.0 0.2 . 1 . . . . . 30 LEU CA . 27553 1 59 . 1 1 8 8 LEU CB C 13 42.6 0.2 . 1 . . . . . 30 LEU CB . 27553 1 60 . 1 1 8 8 LEU N N 15 123.8 0.1 . 1 . . . . . 30 LEU N . 27553 1 61 . 1 1 9 9 GLN H H 1 8.28 0.01 . 1 . . . . . 31 GLN H . 27553 1 62 . 1 1 9 9 GLN HA H 1 4.34 0.01 . 1 . . . . . 31 GLN HA . 27553 1 63 . 1 1 9 9 GLN HB2 H 1 2.06 0.01 . 2 . . . . . 31 GLN HB2 . 27553 1 64 . 1 1 9 9 GLN HB3 H 1 1.96 0.01 . 2 . . . . . 31 GLN HB3 . 27553 1 65 . 1 1 9 9 GLN C C 13 175.8 0.2 . 1 . . . . . 31 GLN C . 27553 1 66 . 1 1 9 9 GLN CA C 13 55.6 0.2 . 1 . . . . . 31 GLN CA . 27553 1 67 . 1 1 9 9 GLN CB C 13 29.3 0.2 . 1 . . . . . 31 GLN CB . 27553 1 68 . 1 1 9 9 GLN N N 15 122.0 0.1 . 1 . . . . . 31 GLN N . 27553 1 69 . 1 1 10 10 VAL H H 1 8.22 0.01 . 1 . . . . . 32 VAL H . 27553 1 70 . 1 1 10 10 VAL HA H 1 4.13 0.01 . 1 . . . . . 32 VAL HA . 27553 1 71 . 1 1 10 10 VAL HB H 1 2.07 0.01 . 1 . . . . . 32 VAL HB . 27553 1 72 . 1 1 10 10 VAL C C 13 176.7 0.2 . 1 . . . . . 32 VAL C . 27553 1 73 . 1 1 10 10 VAL CA C 13 62.4 0.2 . 1 . . . . . 32 VAL CA . 27553 1 74 . 1 1 10 10 VAL CB C 13 32.7 0.2 . 1 . . . . . 32 VAL CB . 27553 1 75 . 1 1 10 10 VAL N N 15 122.0 0.1 . 1 . . . . . 32 VAL N . 27553 1 76 . 1 1 11 11 GLY H H 1 8.52 0.01 . 1 . . . . . 33 GLY H . 27553 1 77 . 1 1 11 11 GLY HA2 H 1 4.00 0.01 . 1 . . . . . 33 GLY HA2 . 27553 1 78 . 1 1 11 11 GLY HA3 H 1 3.95 0.01 . 1 . . . . . 33 GLY HA3 . 27553 1 79 . 1 1 11 11 GLY C C 13 174.6 0.2 . 1 . . . . . 33 GLY C . 27553 1 80 . 1 1 11 11 GLY CA C 13 45.2 0.2 . 1 . . . . . 33 GLY CA . 27553 1 81 . 1 1 11 11 GLY N N 15 112.8 0.1 . 1 . . . . . 33 GLY N . 27553 1 82 . 1 1 12 12 GLY H H 1 8.30 0.01 . 1 . . . . . 34 GLY H . 27553 1 83 . 1 1 12 12 GLY HA2 H 1 3.94 0.02 . 2 . . . . . 34 GLY HA2 . 27553 1 84 . 1 1 12 12 GLY HA3 H 1 3.94 0.02 . 2 . . . . . 34 GLY HA3 . 27553 1 85 . 1 1 12 12 GLY C C 13 174.0 0.2 . 1 . . . . . 34 GLY C . 27553 1 86 . 1 1 12 12 GLY CA C 13 45.2 0.2 . 1 . . . . . 34 GLY CA . 27553 1 87 . 1 1 12 12 GLY N N 15 108.6 0.1 . 1 . . . . . 34 GLY N . 27553 1 88 . 1 1 13 13 ASN H H 1 8.38 0.01 . 1 . . . . . 35 ASN H . 27553 1 89 . 1 1 13 13 ASN HA H 1 4.75 0.01 . 1 . . . . . 35 ASN HA . 27553 1 90 . 1 1 13 13 ASN HB2 H 1 2.73 0.02 . 2 . . . . . 35 ASN HB2 . 27553 1 91 . 1 1 13 13 ASN HB3 H 1 2.73 0.02 . 2 . . . . . 35 ASN HB3 . 27553 1 92 . 1 1 13 13 ASN C C 13 175.5 0.2 . 1 . . . . . 35 ASN C . 27553 1 93 . 1 1 13 13 ASN CA C 13 53.1 0.2 . 1 . . . . . 35 ASN CA . 27553 1 94 . 1 1 13 13 ASN CB C 13 38.9 0.2 . 1 . . . . . 35 ASN CB . 27553 1 95 . 1 1 13 13 ASN N N 15 118.6 0.1 . 1 . . . . . 35 ASN N . 27553 1 96 . 1 1 14 14 THR H H 1 8.08 0.01 . 1 . . . . . 36 THR H . 27553 1 97 . 1 1 14 14 THR HA H 1 4.25 0.01 . 1 . . . . . 36 THR HA . 27553 1 98 . 1 1 14 14 THR HB H 1 4.13 0.01 . 1 . . . . . 36 THR HB . 27553 1 99 . 1 1 14 14 THR C C 13 174.3 0.2 . 1 . . . . . 36 THR C . 27553 1 100 . 1 1 14 14 THR CA C 13 62.2 0.2 . 1 . . . . . 36 THR CA . 27553 1 101 . 1 1 14 14 THR CB C 13 69.6 0.2 . 1 . . . . . 36 THR CB . 27553 1 102 . 1 1 14 14 THR N N 15 114.2 0.1 . 1 . . . . . 36 THR N . 27553 1 103 . 1 1 15 15 PHE H H 1 8.22 0.01 . 1 . . . . . 37 PHE H . 27553 1 104 . 1 1 15 15 PHE HA H 1 4.65 0.01 . 1 . . . . . 37 PHE HA . 27553 1 105 . 1 1 15 15 PHE HB2 H 1 3.15 0.01 . 2 . . . . . 37 PHE HB2 . 27553 1 106 . 1 1 15 15 PHE HB3 H 1 3.01 0.01 . 2 . . . . . 37 PHE HB3 . 27553 1 107 . 1 1 15 15 PHE C C 13 175.7 0.2 . 1 . . . . . 37 PHE C . 27553 1 108 . 1 1 15 15 PHE CA C 13 57.8 0.2 . 1 . . . . . 37 PHE CA . 27553 1 109 . 1 1 15 15 PHE CB C 13 39.4 0.2 . 1 . . . . . 37 PHE CB . 27553 1 110 . 1 1 15 15 PHE N N 15 122.0 0.1 . 1 . . . . . 37 PHE N . 27553 1 111 . 1 1 16 16 SER H H 1 8.19 0.01 . 1 . . . . . 38 SER H . 27553 1 112 . 1 1 16 16 SER HA H 1 4.41 0.01 . 1 . . . . . 38 SER HA . 27553 1 113 . 1 1 16 16 SER HB2 H 1 3.80 0.03 . 2 . . . . . 38 SER HB2 . 27553 1 114 . 1 1 16 16 SER HB3 H 1 3.80 0.03 . 2 . . . . . 38 SER HB3 . 27553 1 115 . 1 1 16 16 SER C C 13 174.3 0.2 . 1 . . . . . 38 SER C . 27553 1 116 . 1 1 16 16 SER CA C 13 58.3 0.2 . 1 . . . . . 38 SER CA . 27553 1 117 . 1 1 16 16 SER CB C 13 64.0 0.2 . 1 . . . . . 38 SER CB . 27553 1 118 . 1 1 16 16 SER N N 15 117.3 0.1 . 1 . . . . . 38 SER N . 27553 1 119 . 1 1 17 17 LYS H H 1 8.36 0.01 . 1 . . . . . 39 LYS H . 27553 1 120 . 1 1 17 17 LYS HA H 1 4.36 0.01 . 1 . . . . . 39 LYS HA . 27553 1 121 . 1 1 17 17 LYS HB2 H 1 1.87 0.01 . 2 . . . . . 39 LYS HB2 . 27553 1 122 . 1 1 17 17 LYS HB3 H 1 1.77 0.01 . 2 . . . . . 39 LYS HB3 . 27553 1 123 . 1 1 17 17 LYS C C 13 176.7 0.2 . 1 . . . . . 39 LYS C . 27553 1 124 . 1 1 17 17 LYS CA C 13 56.6 0.2 . 1 . . . . . 39 LYS CA . 27553 1 125 . 1 1 17 17 LYS CB C 13 32.9 0.2 . 1 . . . . . 39 LYS CB . 27553 1 126 . 1 1 17 17 LYS N N 15 123.5 0.1 . 1 . . . . . 39 LYS N . 27553 1 127 . 1 1 18 18 THR H H 1 8.17 0.01 . 1 . . . . . 40 THR H . 27553 1 128 . 1 1 18 18 THR HA H 1 4.32 0.01 . 1 . . . . . 40 THR HA . 27553 1 129 . 1 1 18 18 THR HB H 1 4.19 0.01 . 1 . . . . . 40 THR HB . 27553 1 130 . 1 1 18 18 THR C C 13 174.6 0.2 . 1 . . . . . 40 THR C . 27553 1 131 . 1 1 18 18 THR CA C 13 62.1 0.2 . 1 . . . . . 40 THR CA . 27553 1 132 . 1 1 18 18 THR CB C 13 69.7 0.2 . 1 . . . . . 40 THR CB . 27553 1 133 . 1 1 18 18 THR N N 15 115.2 0.1 . 1 . . . . . 40 THR N . 27553 1 134 . 1 1 19 19 GLU H H 1 8.42 0.01 . 1 . . . . . 41 GLU H . 27553 1 135 . 1 1 19 19 GLU HA H 1 4.41 0.01 . 1 . . . . . 41 GLU HA . 27553 1 136 . 1 1 19 19 GLU HB2 H 1 2.09 0.01 . 2 . . . . . 41 GLU HB2 . 27553 1 137 . 1 1 19 19 GLU HB3 H 1 1.96 0.01 . 2 . . . . . 41 GLU HB3 . 27553 1 138 . 1 1 19 19 GLU C C 13 176.5 0.2 . 1 . . . . . 41 GLU C . 27553 1 139 . 1 1 19 19 GLU CA C 13 56.4 0.2 . 1 . . . . . 41 GLU CA . 27553 1 140 . 1 1 19 19 GLU CB C 13 29.8 0.2 . 1 . . . . . 41 GLU CB . 27553 1 141 . 1 1 19 19 GLU N N 15 123.5 0.1 . 1 . . . . . 41 GLU N . 27553 1 142 . 1 1 20 20 THR H H 1 8.26 0.01 . 1 . . . . . 42 THR H . 27553 1 143 . 1 1 20 20 THR HA H 1 4.37 0.01 . 1 . . . . . 42 THR HA . 27553 1 144 . 1 1 20 20 THR HB H 1 4.24 0.01 . 1 . . . . . 42 THR HB . 27553 1 145 . 1 1 20 20 THR C C 13 174.7 0.2 . 1 . . . . . 42 THR C . 27553 1 146 . 1 1 20 20 THR CA C 13 62.0 0.2 . 1 . . . . . 42 THR CA . 27553 1 147 . 1 1 20 20 THR CB C 13 69.8 0.2 . 1 . . . . . 42 THR CB . 27553 1 148 . 1 1 20 20 THR N N 15 115.4 0.1 . 1 . . . . . 42 THR N . 27553 1 149 . 1 1 21 21 SER H H 1 8.32 0.01 . 1 . . . . . 43 SER H . 27553 1 150 . 1 1 21 21 SER HA H 1 4.44 0.01 . 1 . . . . . 43 SER HA . 27553 1 151 . 1 1 21 21 SER HB2 H 1 3.86 0.02 . 2 . . . . . 43 SER HB2 . 27553 1 152 . 1 1 21 21 SER HB3 H 1 3.86 0.02 . 2 . . . . . 43 SER HB3 . 27553 1 153 . 1 1 21 21 SER C C 13 174.1 0.2 . 1 . . . . . 43 SER C . 27553 1 154 . 1 1 21 21 SER CA C 13 58.6 0.2 . 1 . . . . . 43 SER CA . 27553 1 155 . 1 1 21 21 SER CB C 13 63.9 0.2 . 1 . . . . . 43 SER CB . 27553 1 156 . 1 1 21 21 SER N N 15 118.1 0.1 . 1 . . . . . 43 SER N . 27553 1 157 . 1 1 22 22 ALA H H 1 8.31 0.01 . 1 . . . . . 44 ALA H . 27553 1 158 . 1 1 22 22 ALA HA H 1 4.37 0.01 . 1 . . . . . 44 ALA HA . 27553 1 159 . 1 1 22 22 ALA HB1 H 1 1.37 0.01 . 1 . . . . . 44 ALA MB . 27553 1 160 . 1 1 22 22 ALA HB2 H 1 1.37 0.01 . 1 . . . . . 44 ALA MB . 27553 1 161 . 1 1 22 22 ALA HB3 H 1 1.37 0.01 . 1 . . . . . 44 ALA MB . 27553 1 162 . 1 1 22 22 ALA C C 13 177.5 0.2 . 1 . . . . . 44 ALA C . 27553 1 163 . 1 1 22 22 ALA CA C 13 52.4 0.2 . 1 . . . . . 44 ALA CA . 27553 1 164 . 1 1 22 22 ALA CB C 13 19.3 0.2 . 1 . . . . . 44 ALA CB . 27553 1 165 . 1 1 22 22 ALA N N 15 125.9 0.1 . 1 . . . . . 44 ALA N . 27553 1 166 . 1 1 23 23 SER H H 1 8.22 0.01 . 1 . . . . . 45 SER H . 27553 1 167 . 1 1 23 23 SER HA H 1 4.70 0.02 . 1 . . . . . 45 SER HA . 27553 1 168 . 1 1 23 23 SER HB2 H 1 3.81 0.04 . 2 . . . . . 45 SER HB2 . 27553 1 169 . 1 1 23 23 SER HB3 H 1 3.81 0.04 . 2 . . . . . 45 SER HB3 . 27553 1 170 . 1 1 23 23 SER C C 13 172.7 0.3 . 1 . . . . . 45 SER C . 27553 1 171 . 1 1 23 23 SER CA C 13 56.5 0.3 . 1 . . . . . 45 SER CA . 27553 1 172 . 1 1 23 23 SER CB C 13 63.4 0.3 . 1 . . . . . 45 SER CB . 27553 1 173 . 1 1 23 23 SER N N 15 116.6 0.1 . 1 . . . . . 45 SER N . 27553 1 174 . 1 1 24 24 PRO HA H 1 4.38 0.01 . 1 . . . . . 46 PRO HA . 27553 1 175 . 1 1 24 24 PRO HB2 H 1 2.24 0.01 . 2 . . . . . 46 PRO HB2 . 27553 1 176 . 1 1 24 24 PRO HB3 H 1 1.82 0.01 . 2 . . . . . 46 PRO HB3 . 27553 1 177 . 1 1 24 24 PRO C C 13 176.8 0.2 . 1 . . . . . 46 PRO C . 27553 1 178 . 1 1 24 24 PRO CA C 13 63.3 0.2 . 1 . . . . . 46 PRO CA . 27553 1 179 . 1 1 24 24 PRO CB C 13 32.0 0.2 . 1 . . . . . 46 PRO CB . 27553 1 180 . 1 1 25 25 HIS H H 1 8.57 0.01 . 1 . . . . . 47 HIS H . 27553 1 181 . 1 1 25 25 HIS HA H 1 4.67 0.01 . 1 . . . . . 47 HIS HA . 27553 1 182 . 1 1 25 25 HIS HB2 H 1 3.23 0.01 . 2 . . . . . 47 HIS HB2 . 27553 1 183 . 1 1 25 25 HIS HB3 H 1 3.17 0.01 . 2 . . . . . 47 HIS HB3 . 27553 1 184 . 1 1 25 25 HIS C C 13 174.1 0.2 . 1 . . . . . 47 HIS C . 27553 1 185 . 1 1 25 25 HIS CA C 13 55.1 0.2 . 1 . . . . . 47 HIS CA . 27553 1 186 . 1 1 25 25 HIS CB C 13 28.8 0.2 . 1 . . . . . 47 HIS CB . 27553 1 187 . 1 1 25 25 HIS N N 15 118.5 0.1 . 1 . . . . . 47 HIS N . 27553 1 188 . 1 1 26 26 CYS H H 1 8.36 0.01 . 1 . . . . . 48 CYS H . 27553 1 189 . 1 1 26 26 CYS HA H 1 4.76 0.02 . 1 . . . . . 48 CYS HA . 27553 1 190 . 1 1 26 26 CYS HB2 H 1 2.91 0.02 . 2 . . . . . 48 CYS HB2 . 27553 1 191 . 1 1 26 26 CYS HB3 H 1 2.86 0.02 . 2 . . . . . 48 CYS HB3 . 27553 1 192 . 1 1 26 26 CYS C C 13 172.5 0.3 . 1 . . . . . 48 CYS C . 27553 1 193 . 1 1 26 26 CYS CA C 13 56.6 0.3 . 1 . . . . . 48 CYS CA . 27553 1 194 . 1 1 26 26 CYS CB C 13 27.4 0.3 . 1 . . . . . 48 CYS CB . 27553 1 195 . 1 1 26 26 CYS N N 15 122.4 0.1 . 1 . . . . . 48 CYS N . 27553 1 196 . 1 1 27 27 PRO HA H 1 4.42 0.01 . 1 . . . . . 49 PRO HA . 27553 1 197 . 1 1 27 27 PRO HB2 H 1 2.23 0.01 . 2 . . . . . 49 PRO HB2 . 27553 1 198 . 1 1 27 27 PRO HB3 H 1 1.80 0.01 . 2 . . . . . 49 PRO HB3 . 27553 1 199 . 1 1 27 27 PRO C C 13 176.3 0.3 . 1 . . . . . 49 PRO C . 27553 1 200 . 1 1 27 27 PRO CA C 13 63.3 0.2 . 1 . . . . . 49 PRO CA . 27553 1 201 . 1 1 27 27 PRO CB C 13 32.4 0.4 . 1 . . . . . 49 PRO CB . 27553 1 202 . 1 1 28 28 VAL H H 1 8.10 0.01 . 1 . . . . . 50 VAL H . 27553 1 203 . 1 1 28 28 VAL HA H 1 4.04 0.01 . 1 . . . . . 50 VAL HA . 27553 1 204 . 1 1 28 28 VAL HB H 1 1.98 0.01 . 1 . . . . . 50 VAL HB . 27553 1 205 . 1 1 28 28 VAL C C 13 175.6 0.2 . 1 . . . . . 50 VAL C . 27553 1 206 . 1 1 28 28 VAL CA C 13 62.2 0.2 . 1 . . . . . 50 VAL CA . 27553 1 207 . 1 1 28 28 VAL CB C 13 32.8 0.2 . 1 . . . . . 50 VAL CB . 27553 1 208 . 1 1 28 28 VAL N N 15 120.3 0.1 . 1 . . . . . 50 VAL N . 27553 1 209 . 1 1 29 29 TYR H H 1 8.33 0.01 . 1 . . . . . 51 TYR H . 27553 1 210 . 1 1 29 29 TYR HA H 1 4.59 0.01 . 1 . . . . . 51 TYR HA . 27553 1 211 . 1 1 29 29 TYR HB2 H 1 2.96 0.01 . 2 . . . . . 51 TYR HB2 . 27553 1 212 . 1 1 29 29 TYR HB3 H 1 2.87 0.01 . 2 . . . . . 51 TYR HB3 . 27553 1 213 . 1 1 29 29 TYR C C 13 174.8 0.2 . 1 . . . . . 51 TYR C . 27553 1 214 . 1 1 29 29 TYR CA C 13 57.7 0.2 . 1 . . . . . 51 TYR CA . 27553 1 215 . 1 1 29 29 TYR CB C 13 38.9 0.2 . 1 . . . . . 51 TYR CB . 27553 1 216 . 1 1 29 29 TYR N N 15 125.4 0.1 . 1 . . . . . 51 TYR N . 27553 1 217 . 1 1 30 30 VAL H H 1 8.00 0.01 . 1 . . . . . 52 VAL H . 27553 1 218 . 1 1 30 30 VAL HA H 1 4.27 0.02 . 1 . . . . . 52 VAL HA . 27553 1 219 . 1 1 30 30 VAL HB H 1 1.92 0.02 . 1 . . . . . 52 VAL HB . 27553 1 220 . 1 1 30 30 VAL C C 13 173.5 0.3 . 1 . . . . . 52 VAL C . 27553 1 221 . 1 1 30 30 VAL CA C 13 59.2 0.3 . 1 . . . . . 52 VAL CA . 27553 1 222 . 1 1 30 30 VAL CB C 13 33.2 0.3 . 1 . . . . . 52 VAL CB . 27553 1 223 . 1 1 30 30 VAL N N 15 126.8 0.1 . 1 . . . . . 52 VAL N . 27553 1 224 . 1 1 31 31 PRO HA H 1 4.22 0.01 . 1 . . . . . 53 PRO HA . 27553 1 225 . 1 1 31 31 PRO HB2 H 1 2.26 0.01 . 2 . . . . . 53 PRO HB2 . 27553 1 226 . 1 1 31 31 PRO HB3 H 1 1.84 0.01 . 2 . . . . . 53 PRO HB3 . 27553 1 227 . 1 1 31 31 PRO C C 13 176.2 0.2 . 1 . . . . . 53 PRO C . 27553 1 228 . 1 1 31 31 PRO CA C 13 62.7 0.2 . 1 . . . . . 53 PRO CA . 27553 1 229 . 1 1 31 31 PRO CB C 13 32.0 0.2 . 1 . . . . . 53 PRO CB . 27553 1 230 . 1 1 32 32 ASP H H 1 8.34 0.01 . 1 . . . . . 54 ASP H . 27553 1 231 . 1 1 32 32 ASP HA H 1 4.84 0.02 . 1 . . . . . 54 ASP HA . 27553 1 232 . 1 1 32 32 ASP HB2 H 1 2.78 0.02 . 2 . . . . . 54 ASP HB2 . 27553 1 233 . 1 1 32 32 ASP HB3 H 1 2.59 0.02 . 2 . . . . . 54 ASP HB3 . 27553 1 234 . 1 1 32 32 ASP C C 13 175.2 0.3 . 1 . . . . . 54 ASP C . 27553 1 235 . 1 1 32 32 ASP CA C 13 51.9 0.3 . 1 . . . . . 54 ASP CA . 27553 1 236 . 1 1 32 32 ASP CB C 13 40.8 0.3 . 1 . . . . . 54 ASP CB . 27553 1 237 . 1 1 32 32 ASP N N 15 121.3 0.1 . 1 . . . . . 54 ASP N . 27553 1 238 . 1 1 33 33 PRO HA H 1 4.46 0.01 . 1 . . . . . 55 PRO HA . 27553 1 239 . 1 1 33 33 PRO HB2 H 1 2.30 0.01 . 2 . . . . . 55 PRO HB2 . 27553 1 240 . 1 1 33 33 PRO HB3 H 1 2.00 0.01 . 2 . . . . . 55 PRO HB3 . 27553 1 241 . 1 1 33 33 PRO C C 13 177.6 0.2 . 1 . . . . . 55 PRO C . 27553 1 242 . 1 1 33 33 PRO CA C 13 63.9 0.2 . 1 . . . . . 55 PRO CA . 27553 1 243 . 1 1 33 33 PRO CB C 13 32.0 0.2 . 1 . . . . . 55 PRO CB . 27553 1 244 . 1 1 34 34 THR H H 1 8.32 0.01 . 1 . . . . . 56 THR H . 27553 1 245 . 1 1 34 34 THR HA H 1 4.29 0.02 . 4 . . . . . 56 THR HA . 27553 1 246 . 1 1 34 34 THR HB H 1 4.29 0.02 . 4 . . . . . 56 THR HB . 27553 1 247 . 1 1 34 34 THR C C 13 175.0 0.2 . 1 . . . . . 56 THR C . 27553 1 248 . 1 1 34 34 THR CA C 13 62.5 0.2 . 1 . . . . . 56 THR CA . 27553 1 249 . 1 1 34 34 THR CB C 13 69.6 0.2 . 1 . . . . . 56 THR CB . 27553 1 250 . 1 1 34 34 THR N N 15 112.5 0.1 . 1 . . . . . 56 THR N . 27553 1 251 . 1 1 35 35 SER H H 1 8.05 0.01 . 1 . . . . . 57 SER H . 27553 1 252 . 1 1 35 35 SER HA H 1 4.49 0.01 . 1 . . . . . 57 SER HA . 27553 1 253 . 1 1 35 35 SER HB2 H 1 3.92 0.01 . 2 . . . . . 57 SER HB2 . 27553 1 254 . 1 1 35 35 SER HB3 H 1 3.88 0.01 . 2 . . . . . 57 SER HB3 . 27553 1 255 . 1 1 35 35 SER C C 13 174.8 0.2 . 1 . . . . . 57 SER C . 27553 1 256 . 1 1 35 35 SER CA C 13 58.7 0.2 . 1 . . . . . 57 SER CA . 27553 1 257 . 1 1 35 35 SER CB C 13 63.9 0.2 . 1 . . . . . 57 SER CB . 27553 1 258 . 1 1 35 35 SER N N 15 117.4 0.1 . 1 . . . . . 57 SER N . 27553 1 259 . 1 1 36 36 THR H H 1 8.10 0.01 . 1 . . . . . 58 THR H . 27553 1 260 . 1 1 36 36 THR HA H 1 4.33 0.01 . 1 . . . . . 58 THR HA . 27553 1 261 . 1 1 36 36 THR HB H 1 4.22 0.01 . 1 . . . . . 58 THR HB . 27553 1 262 . 1 1 36 36 THR C C 13 174.4 0.2 . 1 . . . . . 58 THR C . 27553 1 263 . 1 1 36 36 THR CA C 13 62.1 0.2 . 1 . . . . . 58 THR CA . 27553 1 264 . 1 1 36 36 THR CB C 13 69.6 0.2 . 1 . . . . . 58 THR CB . 27553 1 265 . 1 1 36 36 THR N N 15 116.0 0.1 . 1 . . . . . 58 THR N . 27553 1 266 . 1 1 37 37 ILE H H 1 8.06 0.01 . 1 . . . . . 59 ILE H . 27553 1 267 . 1 1 37 37 ILE HA H 1 4.13 0.01 . 1 . . . . . 59 ILE HA . 27553 1 268 . 1 1 37 37 ILE HB H 1 1.81 0.01 . 1 . . . . . 59 ILE HB . 27553 1 269 . 1 1 37 37 ILE C C 13 175.9 0.2 . 1 . . . . . 59 ILE C . 27553 1 270 . 1 1 37 37 ILE CA C 13 61.0 0.2 . 1 . . . . . 59 ILE CA . 27553 1 271 . 1 1 37 37 ILE CB C 13 38.3 0.2 . 1 . . . . . 59 ILE CB . 27553 1 272 . 1 1 37 37 ILE N N 15 123.6 0.1 . 1 . . . . . 59 ILE N . 27553 1 273 . 1 1 38 38 LYS H H 1 8.42 0.01 . 1 . . . . . 60 LYS H . 27553 1 274 . 1 1 38 38 LYS HA H 1 4.62 0.02 . 1 . . . . . 60 LYS HA . 27553 1 275 . 1 1 38 38 LYS C C 13 174.3 0.3 . 1 . . . . . 60 LYS C . 27553 1 276 . 1 1 38 38 LYS CA C 13 54.0 0.3 . 1 . . . . . 60 LYS CA . 27553 1 277 . 1 1 38 38 LYS CB C 13 32.4 0.3 . 1 . . . . . 60 LYS CB . 27553 1 278 . 1 1 38 38 LYS N N 15 127.6 0.1 . 1 . . . . . 60 LYS N . 27553 1 279 . 1 1 39 39 PRO HA H 1 4.43 0.01 . 1 . . . . . 61 PRO HA . 27553 1 280 . 1 1 39 39 PRO HB2 H 1 2.29 0.01 . 2 . . . . . 61 PRO HB2 . 27553 1 281 . 1 1 39 39 PRO HB3 H 1 1.94 0.01 . 2 . . . . . 61 PRO HB3 . 27553 1 282 . 1 1 39 39 PRO C C 13 177.2 0.2 . 1 . . . . . 61 PRO C . 27553 1 283 . 1 1 39 39 PRO CA C 13 63.1 0.2 . 1 . . . . . 61 PRO CA . 27553 1 284 . 1 1 39 39 PRO CB C 13 32.1 0.2 . 1 . . . . . 61 PRO CB . 27553 1 285 . 1 1 40 40 GLY H H 1 8.33 0.01 . 1 . . . . . 62 GLY H . 27553 1 286 . 1 1 40 40 GLY HA2 H 1 4.19 0.02 . 1 . . . . . 62 GLY HA2 . 27553 1 287 . 1 1 40 40 GLY HA3 H 1 4.02 0.02 . 1 . . . . . 62 GLY HA3 . 27553 1 288 . 1 1 40 40 GLY C C 13 172.2 0.3 . 1 . . . . . 62 GLY C . 27553 1 289 . 1 1 40 40 GLY CA C 13 44.6 0.3 . 1 . . . . . 62 GLY CA . 27553 1 290 . 1 1 40 40 GLY N N 15 109.4 0.1 . 1 . . . . . 62 GLY N . 27553 1 291 . 1 1 41 41 PRO HA H 1 4.40 0.01 . 1 . . . . . 63 PRO HA . 27553 1 292 . 1 1 41 41 PRO HB2 H 1 2.27 0.01 . 2 . . . . . 63 PRO HB2 . 27553 1 293 . 1 1 41 41 PRO HB3 H 1 1.92 0.01 . 2 . . . . . 63 PRO HB3 . 27553 1 294 . 1 1 41 41 PRO C C 13 177.1 0.2 . 1 . . . . . 63 PRO C . 27553 1 295 . 1 1 41 41 PRO CA C 13 63.5 0.2 . 1 . . . . . 63 PRO CA . 27553 1 296 . 1 1 41 41 PRO CB C 13 32.0 0.2 . 1 . . . . . 63 PRO CB . 27553 1 297 . 1 1 42 42 ASN H H 1 8.59 0.01 . 1 . . . . . 64 ASN H . 27553 1 298 . 1 1 42 42 ASN HA H 1 4.72 0.01 . 1 . . . . . 64 ASN HA . 27553 1 299 . 1 1 42 42 ASN HB2 H 1 2.87 0.01 . 2 . . . . . 64 ASN HB2 . 27553 1 300 . 1 1 42 42 ASN HB3 H 1 2.75 0.01 . 2 . . . . . 64 ASN HB3 . 27553 1 301 . 1 1 42 42 ASN C C 13 175.4 0.2 . 1 . . . . . 64 ASN C . 27553 1 302 . 1 1 42 42 ASN CA C 13 53.0 0.2 . 1 . . . . . 64 ASN CA . 27553 1 303 . 1 1 42 42 ASN CB C 13 38.7 0.2 . 1 . . . . . 64 ASN CB . 27553 1 304 . 1 1 42 42 ASN N N 15 118.3 0.1 . 1 . . . . . 64 ASN N . 27553 1 305 . 1 1 43 43 SER H H 1 8.13 0.01 . 1 . . . . . 65 SER H . 27553 1 306 . 1 1 43 43 SER HA H 1 4.35 0.01 . 1 . . . . . 65 SER HA . 27553 1 307 . 1 1 43 43 SER HB2 H 1 3.84 0.01 . 2 . . . . . 65 SER HB2 . 27553 1 308 . 1 1 43 43 SER HB3 H 1 3.81 0.01 . 2 . . . . . 65 SER HB3 . 27553 1 309 . 1 1 43 43 SER C C 13 174.5 0.2 . 1 . . . . . 65 SER C . 27553 1 310 . 1 1 43 43 SER CA C 13 58.7 0.2 . 1 . . . . . 65 SER CA . 27553 1 311 . 1 1 43 43 SER CB C 13 63.9 0.2 . 1 . . . . . 65 SER CB . 27553 1 312 . 1 1 43 43 SER N N 15 116.1 0.1 . 1 . . . . . 65 SER N . 27553 1 313 . 1 1 44 44 HIS H H 1 8.55 0.01 . 1 . . . . . 66 HIS H . 27553 1 314 . 1 1 44 44 HIS HA H 1 4.71 0.01 . 1 . . . . . 66 HIS HA . 27553 1 315 . 1 1 44 44 HIS HB2 H 1 3.29 0.01 . 2 . . . . . 66 HIS HB2 . 27553 1 316 . 1 1 44 44 HIS HB3 H 1 3.17 0.01 . 2 . . . . . 66 HIS HB3 . 27553 1 317 . 1 1 44 44 HIS C C 13 174.1 0.2 . 1 . . . . . 66 HIS C . 27553 1 318 . 1 1 44 44 HIS CA C 13 55.4 0.2 . 1 . . . . . 66 HIS CA . 27553 1 319 . 1 1 44 44 HIS CB C 13 28.6 0.2 . 1 . . . . . 66 HIS CB . 27553 1 320 . 1 1 44 44 HIS N N 15 120.0 0.1 . 1 . . . . . 66 HIS N . 27553 1 321 . 1 1 45 45 ASN H H 1 8.42 0.01 . 1 . . . . . 67 ASN H . 27553 1 322 . 1 1 45 45 ASN HA H 1 4.73 0.01 . 1 . . . . . 67 ASN HA . 27553 1 323 . 1 1 45 45 ASN HB2 H 1 2.84 0.01 . 2 . . . . . 67 ASN HB2 . 27553 1 324 . 1 1 45 45 ASN HB3 H 1 2.75 0.01 . 2 . . . . . 67 ASN HB3 . 27553 1 325 . 1 1 45 45 ASN C C 13 175.2 0.2 . 1 . . . . . 67 ASN C . 27553 1 326 . 1 1 45 45 ASN CA C 13 53.2 0.2 . 1 . . . . . 67 ASN CA . 27553 1 327 . 1 1 45 45 ASN CB C 13 38.9 0.2 . 1 . . . . . 67 ASN CB . 27553 1 328 . 1 1 45 45 ASN N N 15 120.0 0.1 . 1 . . . . . 67 ASN N . 27553 1 329 . 1 1 46 46 SER H H 1 8.38 0.01 . 1 . . . . . 68 SER H . 27553 1 330 . 1 1 46 46 SER HA H 1 4.43 0.01 . 1 . . . . . 68 SER HA . 27553 1 331 . 1 1 46 46 SER HB2 H 1 3.89 0.01 . 2 . . . . . 68 SER HB2 . 27553 1 332 . 1 1 46 46 SER HB3 H 1 3.84 0.01 . 2 . . . . . 68 SER HB3 . 27553 1 333 . 1 1 46 46 SER C C 13 174.3 0.2 . 1 . . . . . 68 SER C . 27553 1 334 . 1 1 46 46 SER CA C 13 58.6 0.2 . 1 . . . . . 68 SER CA . 27553 1 335 . 1 1 46 46 SER CB C 13 63.9 0.2 . 1 . . . . . 68 SER CB . 27553 1 336 . 1 1 46 46 SER N N 15 116.4 0.1 . 1 . . . . . 68 SER N . 27553 1 337 . 1 1 47 47 ASN H H 1 8.52 0.01 . 1 . . . . . 69 ASN H . 27553 1 338 . 1 1 47 47 ASN HA H 1 4.76 0.01 . 1 . . . . . 69 ASN HA . 27553 1 339 . 1 1 47 47 ASN HB2 H 1 2.83 0.01 . 2 . . . . . 69 ASN HB2 . 27553 1 340 . 1 1 47 47 ASN HB3 H 1 2.75 0.01 . 2 . . . . . 69 ASN HB3 . 27553 1 341 . 1 1 47 47 ASN C C 13 175.0 0.2 . 1 . . . . . 69 ASN C . 27553 1 342 . 1 1 47 47 ASN CA C 13 53.2 0.2 . 1 . . . . . 69 ASN CA . 27553 1 343 . 1 1 47 47 ASN CB C 13 38.8 0.2 . 1 . . . . . 69 ASN CB . 27553 1 344 . 1 1 47 47 ASN N N 15 120.6 0.1 . 1 . . . . . 69 ASN N . 27553 1 345 . 1 1 48 48 THR H H 1 8.11 0.01 . 1 . . . . . 70 THR H . 27553 1 346 . 1 1 48 48 THR HA H 1 4.57 0.02 . 1 . . . . . 70 THR HA . 27553 1 347 . 1 1 48 48 THR HB H 1 4.11 0.02 . 1 . . . . . 70 THR HB . 27553 1 348 . 1 1 48 48 THR C C 13 172.7 0.3 . 1 . . . . . 70 THR C . 27553 1 349 . 1 1 48 48 THR CA C 13 59.9 0.3 . 1 . . . . . 70 THR CA . 27553 1 350 . 1 1 48 48 THR CB C 13 69.9 0.3 . 1 . . . . . 70 THR CB . 27553 1 351 . 1 1 48 48 THR N N 15 116.8 0.1 . 1 . . . . . 70 THR N . 27553 1 352 . 1 1 49 49 PRO HA H 1 4.40 0.01 . 1 . . . . . 71 PRO HA . 27553 1 353 . 1 1 49 49 PRO HB2 H 1 2.29 0.01 . 2 . . . . . 71 PRO HB2 . 27553 1 354 . 1 1 49 49 PRO HB3 H 1 1.93 0.01 . 2 . . . . . 71 PRO HB3 . 27553 1 355 . 1 1 49 49 PRO C C 13 177.4 0.2 . 1 . . . . . 71 PRO C . 27553 1 356 . 1 1 49 49 PRO CA C 13 63.6 0.2 . 1 . . . . . 71 PRO CA . 27553 1 357 . 1 1 49 49 PRO CB C 13 32.0 0.2 . 1 . . . . . 71 PRO CB . 27553 1 358 . 1 1 50 50 GLY H H 1 8.44 0.01 . 1 . . . . . 72 GLY H . 27553 1 359 . 1 1 50 50 GLY HA2 H 1 3.92 0.02 . 2 . . . . . 72 GLY HA2 . 27553 1 360 . 1 1 50 50 GLY HA3 H 1 3.92 0.02 . 2 . . . . . 72 GLY HA3 . 27553 1 361 . 1 1 50 50 GLY C C 13 174.0 0.2 . 1 . . . . . 72 GLY C . 27553 1 362 . 1 1 50 50 GLY CA C 13 45.2 0.2 . 1 . . . . . 72 GLY CA . 27553 1 363 . 1 1 50 50 GLY N N 15 109.3 0.1 . 1 . . . . . 72 GLY N . 27553 1 364 . 1 1 51 51 ILE H H 1 7.92 0.01 . 1 . . . . . 73 ILE H . 27553 1 365 . 1 1 51 51 ILE HA H 1 4.16 0.01 . 1 . . . . . 73 ILE HA . 27553 1 366 . 1 1 51 51 ILE HB H 1 1.84 0.01 . 1 . . . . . 73 ILE HB . 27553 1 367 . 1 1 51 51 ILE C C 13 176.2 0.2 . 1 . . . . . 73 ILE C . 27553 1 368 . 1 1 51 51 ILE CA C 13 61.0 0.2 . 1 . . . . . 73 ILE CA . 27553 1 369 . 1 1 51 51 ILE CB C 13 38.6 0.2 . 1 . . . . . 73 ILE CB . 27553 1 370 . 1 1 51 51 ILE N N 15 120.2 0.1 . 1 . . . . . 73 ILE N . 27553 1 371 . 1 1 52 52 ARG H H 1 8.43 0.01 . 1 . . . . . 74 ARG H . 27553 1 372 . 1 1 52 52 ARG HA H 1 4.34 0.01 . 1 . . . . . 74 ARG HA . 27553 1 373 . 1 1 52 52 ARG HB2 H 1 1.81 0.01 . 2 . . . . . 74 ARG HB2 . 27553 1 374 . 1 1 52 52 ARG HB3 H 1 1.73 0.01 . 2 . . . . . 74 ARG HB3 . 27553 1 375 . 1 1 52 52 ARG C C 13 176.1 0.2 . 1 . . . . . 74 ARG C . 27553 1 376 . 1 1 52 52 ARG CA C 13 56.0 0.2 . 1 . . . . . 74 ARG CA . 27553 1 377 . 1 1 52 52 ARG CB C 13 30.7 0.2 . 1 . . . . . 74 ARG CB . 27553 1 378 . 1 1 52 52 ARG N N 15 125.4 0.1 . 1 . . . . . 74 ARG N . 27553 1 379 . 1 1 53 53 GLU H H 1 8.48 0.01 . 1 . . . . . 75 GLU H . 27553 1 380 . 1 1 53 53 GLU HA H 1 4.29 0.01 . 1 . . . . . 75 GLU HA . 27553 1 381 . 1 1 53 53 GLU HB2 H 1 2.06 0.01 . 2 . . . . . 75 GLU HB2 . 27553 1 382 . 1 1 53 53 GLU HB3 H 1 1.94 0.01 . 2 . . . . . 75 GLU HB3 . 27553 1 383 . 1 1 53 53 GLU C C 13 176.1 0.2 . 1 . . . . . 75 GLU C . 27553 1 384 . 1 1 53 53 GLU CA C 13 56.2 0.2 . 1 . . . . . 75 GLU CA . 27553 1 385 . 1 1 53 53 GLU CB C 13 29.7 0.2 . 1 . . . . . 75 GLU CB . 27553 1 386 . 1 1 53 53 GLU N N 15 122.8 0.1 . 1 . . . . . 75 GLU N . 27553 1 387 . 1 1 54 54 ALA H H 1 8.46 0.01 . 1 . . . . . 76 ALA H . 27553 1 388 . 1 1 54 54 ALA HA H 1 4.29 0.01 . 1 . . . . . 76 ALA HA . 27553 1 389 . 1 1 54 54 ALA HB1 H 1 1.40 0.01 . 1 . . . . . 76 ALA MB . 27553 1 390 . 1 1 54 54 ALA HB2 H 1 1.40 0.01 . 1 . . . . . 76 ALA MB . 27553 1 391 . 1 1 54 54 ALA HB3 H 1 1.40 0.01 . 1 . . . . . 76 ALA MB . 27553 1 392 . 1 1 54 54 ALA C C 13 178.3 0.2 . 1 . . . . . 76 ALA C . 27553 1 393 . 1 1 54 54 ALA CA C 13 52.9 0.2 . 1 . . . . . 76 ALA CA . 27553 1 394 . 1 1 54 54 ALA CB C 13 19.1 0.2 . 1 . . . . . 76 ALA CB . 27553 1 395 . 1 1 54 54 ALA N N 15 125.7 0.1 . 1 . . . . . 76 ALA N . 27553 1 396 . 1 1 55 55 GLY H H 1 8.46 0.01 . 1 . . . . . 77 GLY H . 27553 1 397 . 1 1 55 55 GLY HA2 H 1 4.02 0.01 . 1 . . . . . 77 GLY HA2 . 27553 1 398 . 1 1 55 55 GLY HA3 H 1 3.98 0.01 . 1 . . . . . 77 GLY HA3 . 27553 1 399 . 1 1 55 55 GLY C C 13 174.2 0.2 . 1 . . . . . 77 GLY C . 27553 1 400 . 1 1 55 55 GLY CA C 13 45.3 0.2 . 1 . . . . . 77 GLY CA . 27553 1 401 . 1 1 55 55 GLY N N 15 108.7 0.1 . 1 . . . . . 77 GLY N . 27553 1 402 . 1 1 56 56 SER H H 1 8.13 0.01 . 1 . . . . . 78 SER H . 27553 1 403 . 1 1 56 56 SER HA H 1 4.49 0.01 . 1 . . . . . 78 SER HA . 27553 1 404 . 1 1 56 56 SER HB2 H 1 3.87 0.02 . 2 . . . . . 78 SER HB2 . 27553 1 405 . 1 1 56 56 SER HB3 H 1 3.87 0.02 . 2 . . . . . 78 SER HB3 . 27553 1 406 . 1 1 56 56 SER C C 13 173.7 0.2 . 1 . . . . . 78 SER C . 27553 1 407 . 1 1 56 56 SER CA C 13 58.4 0.2 . 1 . . . . . 78 SER CA . 27553 1 408 . 1 1 56 56 SER CB C 13 64.2 0.2 . 1 . . . . . 78 SER CB . 27553 1 409 . 1 1 56 56 SER N N 15 115.7 0.1 . 1 . . . . . 78 SER N . 27553 1 410 . 1 1 57 57 GLU H H 1 8.11 0.01 . 1 . . . . . 79 GLU H . 27553 1 411 . 1 1 57 57 GLU HA H 1 4.17 0.02 . 1 . . . . . 79 GLU HA . 27553 1 412 . 1 1 57 57 GLU C C 13 180.6 0.3 . 1 . . . . . 79 GLU C . 27553 1 413 . 1 1 57 57 GLU CA C 13 57.9 0.3 . 1 . . . . . 79 GLU CA . 27553 1 414 . 1 1 57 57 GLU CB C 13 30.2 0.3 . 1 . . . . . 79 GLU CB . 27553 1 415 . 1 1 57 57 GLU N N 15 126.8 0.1 . 1 . . . . . 79 GLU N . 27553 1 stop_ save_