data_27775 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27775 _Entry.Title ; HLS3_Olduvai ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-04 _Entry.Accession_date 2019-02-04 _Entry.Last_release_date 2019-02-05 _Entry.Original_release_date 2019-02-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignment of HLS3, a disordered domain in human olduvai protein' _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 Morkos Henen . . . . 27775 2 Lauren Schmitt . . . . 27775 3 Aaron Issaian . . . . 27775 4 Beat Vogeli . . . . 27775 5 Kirk Hansen . . . . 27775 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'Morkos Henen' 'not applicable' . 27775 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27775 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 27775 '15N chemical shifts' 64 27775 '1H chemical shifts' 64 27775 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 . . 2019-09-23 2019-02-04 update BMRB 'update entry citation' 27775 1 . . 2019-07-02 2019-02-04 original author 'original release' 27775 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27775 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s12104-019-09902-0 _Citation.PubMed_ID 31264103 _Citation.Full_citation . _Citation.Title ; Solution NMR backbone assignment reveals interaction-free tumbling of human lineage-specific Olduvai protein domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _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 339 _Citation.Page_last 343 _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 Aaron Issaian . . . . 27775 1 2 Lauren Schmitt . . . . 27775 1 3 Alexandra Born . . . . 27775 1 4 Parker Nichols . J. . . 27775 1 5 James Sikela . . . . 27775 1 6 Kirk Hansen . . . . 27775 1 7 Beat Vogeli . . . . 27775 1 8 Morkos Henen . A. . . 27775 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27775 _Assembly.ID 1 _Assembly.Name HLS3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 10553.3948 _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 HLS3 1 $HLS3 A . yes native no no . . . 27775 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HLS3 _Entity.Sf_category entity _Entity.Sf_framecode HLS3 _Entity.Entry_ID 27775 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HLS3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SAAAASSASLEVDRIKKDQE EEEDQGPPCPRLSRELLEVV EPEVLQDSLDRCYSTPSSCL EQPDSCQPYGSSFYALEEKH VGFSLDLEHHHHHH ; _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10553.3948 _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 . SER . 27775 1 2 . ALA . 27775 1 3 . ALA . 27775 1 4 . ALA . 27775 1 5 . ALA . 27775 1 6 . SER . 27775 1 7 . SER . 27775 1 8 . ALA . 27775 1 9 . SER . 27775 1 10 . LEU . 27775 1 11 . GLU . 27775 1 12 . VAL . 27775 1 13 . ASP . 27775 1 14 . ARG . 27775 1 15 . ILE . 27775 1 16 . LYS . 27775 1 17 . LYS . 27775 1 18 . ASP . 27775 1 19 . GLN . 27775 1 20 . GLU . 27775 1 21 . GLU . 27775 1 22 . GLU . 27775 1 23 . GLU . 27775 1 24 . ASP . 27775 1 25 . GLN . 27775 1 26 . GLY . 27775 1 27 . PRO . 27775 1 28 . PRO . 27775 1 29 . CYS . 27775 1 30 . PRO . 27775 1 31 . ARG . 27775 1 32 . LEU . 27775 1 33 . SER . 27775 1 34 . ARG . 27775 1 35 . GLU . 27775 1 36 . LEU . 27775 1 37 . LEU . 27775 1 38 . GLU . 27775 1 39 . VAL . 27775 1 40 . VAL . 27775 1 41 . GLU . 27775 1 42 . PRO . 27775 1 43 . GLU . 27775 1 44 . VAL . 27775 1 45 . LEU . 27775 1 46 . GLN . 27775 1 47 . ASP . 27775 1 48 . SER . 27775 1 49 . LEU . 27775 1 50 . ASP . 27775 1 51 . ARG . 27775 1 52 . CYS . 27775 1 53 . TYR . 27775 1 54 . SER . 27775 1 55 . THR . 27775 1 56 . PRO . 27775 1 57 . SER . 27775 1 58 . SER . 27775 1 59 . CYS . 27775 1 60 . LEU . 27775 1 61 . GLU . 27775 1 62 . GLN . 27775 1 63 . PRO . 27775 1 64 . ASP . 27775 1 65 . SER . 27775 1 66 . CYS . 27775 1 67 . GLN . 27775 1 68 . PRO . 27775 1 69 . TYR . 27775 1 70 . GLY . 27775 1 71 . SER . 27775 1 72 . SER . 27775 1 73 . PHE . 27775 1 74 . TYR . 27775 1 75 . ALA . 27775 1 76 . LEU . 27775 1 77 . GLU . 27775 1 78 . GLU . 27775 1 79 . LYS . 27775 1 80 . HIS . 27775 1 81 . VAL . 27775 1 82 . GLY . 27775 1 83 . PHE . 27775 1 84 . SER . 27775 1 85 . LEU . 27775 1 86 . ASP . 27775 1 87 . LEU . 27775 1 88 . GLU . 27775 1 89 . HIS . 27775 1 90 . HIS . 27775 1 91 . HIS . 27775 1 92 . HIS . 27775 1 93 . HIS . 27775 1 94 . HIS . 27775 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 . SER 1 1 27775 1 . ALA 2 2 27775 1 . ALA 3 3 27775 1 . ALA 4 4 27775 1 . ALA 5 5 27775 1 . SER 6 6 27775 1 . SER 7 7 27775 1 . ALA 8 8 27775 1 . SER 9 9 27775 1 . LEU 10 10 27775 1 . GLU 11 11 27775 1 . VAL 12 12 27775 1 . ASP 13 13 27775 1 . ARG 14 14 27775 1 . ILE 15 15 27775 1 . LYS 16 16 27775 1 . LYS 17 17 27775 1 . ASP 18 18 27775 1 . GLN 19 19 27775 1 . GLU 20 20 27775 1 . GLU 21 21 27775 1 . GLU 22 22 27775 1 . GLU 23 23 27775 1 . ASP 24 24 27775 1 . GLN 25 25 27775 1 . GLY 26 26 27775 1 . PRO 27 27 27775 1 . PRO 28 28 27775 1 . CYS 29 29 27775 1 . PRO 30 30 27775 1 . ARG 31 31 27775 1 . LEU 32 32 27775 1 . SER 33 33 27775 1 . ARG 34 34 27775 1 . GLU 35 35 27775 1 . LEU 36 36 27775 1 . LEU 37 37 27775 1 . GLU 38 38 27775 1 . VAL 39 39 27775 1 . VAL 40 40 27775 1 . GLU 41 41 27775 1 . PRO 42 42 27775 1 . GLU 43 43 27775 1 . VAL 44 44 27775 1 . LEU 45 45 27775 1 . GLN 46 46 27775 1 . ASP 47 47 27775 1 . SER 48 48 27775 1 . LEU 49 49 27775 1 . ASP 50 50 27775 1 . ARG 51 51 27775 1 . CYS 52 52 27775 1 . TYR 53 53 27775 1 . SER 54 54 27775 1 . THR 55 55 27775 1 . PRO 56 56 27775 1 . SER 57 57 27775 1 . SER 58 58 27775 1 . CYS 59 59 27775 1 . LEU 60 60 27775 1 . GLU 61 61 27775 1 . GLN 62 62 27775 1 . PRO 63 63 27775 1 . ASP 64 64 27775 1 . SER 65 65 27775 1 . CYS 66 66 27775 1 . GLN 67 67 27775 1 . PRO 68 68 27775 1 . TYR 69 69 27775 1 . GLY 70 70 27775 1 . SER 71 71 27775 1 . SER 72 72 27775 1 . PHE 73 73 27775 1 . TYR 74 74 27775 1 . ALA 75 75 27775 1 . LEU 76 76 27775 1 . GLU 77 77 27775 1 . GLU 78 78 27775 1 . LYS 79 79 27775 1 . HIS 80 80 27775 1 . VAL 81 81 27775 1 . GLY 82 82 27775 1 . PHE 83 83 27775 1 . SER 84 84 27775 1 . LEU 85 85 27775 1 . ASP 86 86 27775 1 . LEU 87 87 27775 1 . GLU 88 88 27775 1 . HIS 89 89 27775 1 . HIS 90 90 27775 1 . HIS 91 91 27775 1 . HIS 92 92 27775 1 . HIS 93 93 27775 1 . HIS 94 94 27775 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 27775 _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 $HLS3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27775 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 27775 _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 $HLS3 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli Bl21 . . . . . pGEX-6P . . . 27775 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27775 _Sample.ID 1 _Sample.Name . _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 HLS3 '[U-100% 13C; U-100% 15N]' . . 1 $HLS3 . . 140 . . uM . . . . 27775 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27775 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27775 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27775 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 27775 1 pH 6.5 . pH 27775 1 pressure 1 . atm 27775 1 temperature 298 . K 27775 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27775 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 27775 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27775 1 Goddard . . 27775 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27775 1 . 'data analysis' 27775 1 . processing 27775 1 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 27775 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27775 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 27775 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Varian INOVA . 900 . . . 27775 1 2 spectrometer_2 Varian INOVA . 600 . . . 27775 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 27775 _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/HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27775 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27775 1 3 'Expt_3 (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27775 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27775 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27775 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 27775 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 27775 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27775 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27775 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 27775 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '2D 1H-15N HSQC/HMQC' . . . 27775 1 2 '3D HNCACB' . . . 27775 1 3 'Expt_3 (H[N[co[{CA|ca[C]}]]])' . . . 27775 1 4 '3D HNCO' . . . 27775 1 5 '3D HN(CA)CO' . . . 27775 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 27775 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 8 8 ALA H H 1 8.281 0.0 . 1 . . 213 . . 8 ALA H . 27775 1 2 . 1 1 8 8 ALA C C 13 178.798 . . 1 . . 216 . . 8 ALA C . 27775 1 3 . 1 1 8 8 ALA CA C 13 52.784 . . 1 . . 214 . . 8 ALA CA . 27775 1 4 . 1 1 8 8 ALA CB C 13 19.180 . . 1 . . 257 . . 8 ALA CB . 27775 1 5 . 1 1 8 8 ALA N N 15 125.721 0.002 . 1 . . 215 . . 8 ALA N . 27775 1 6 . 1 1 9 9 SER H H 1 8.189 0.0 . 1 . . 209 . . 9 SER H . 27775 1 7 . 1 1 9 9 SER C C 13 175.512 . . 1 . . 212 . . 9 SER C . 27775 1 8 . 1 1 9 9 SER CA C 13 58.508 . . 1 . . 210 . . 9 SER CA . 27775 1 9 . 1 1 9 9 SER CB C 13 63.696 . . 1 . . 224 . . 9 SER CB . 27775 1 10 . 1 1 9 9 SER N N 15 114.582 0.036 . 1 . . 211 . . 9 SER N . 27775 1 11 . 1 1 10 10 LEU H H 1 8.189 0.0 . 1 . . 217 . . 10 LEU H . 27775 1 12 . 1 1 10 10 LEU C C 13 178.063 . . 1 . . 220 . . 10 LEU C . 27775 1 13 . 1 1 10 10 LEU CA C 13 55.370 . . 1 . . 218 . . 10 LEU CA . 27775 1 14 . 1 1 10 10 LEU CB C 13 42.381 . . 1 . . 255 . . 10 LEU CB . 27775 1 15 . 1 1 10 10 LEU N N 15 123.801 0.001 . 1 . . 219 . . 10 LEU N . 27775 1 16 . 1 1 11 11 GLU H H 1 8.295 0.0 . 1 . . 193 . . 11 GLU H . 27775 1 17 . 1 1 11 11 GLU C C 13 177.702 . . 1 . . 196 . . 11 GLU C . 27775 1 18 . 1 1 11 11 GLU CA C 13 56.881 . . 1 . . 194 . . 11 GLU CA . 27775 1 19 . 1 1 11 11 GLU CB C 13 30.070 . . 1 . . 247 . . 11 GLU CB . 27775 1 20 . 1 1 11 11 GLU N N 15 121.511 0.042 . 1 . . 195 . . 11 GLU N . 27775 1 21 . 1 1 12 12 VAL H H 1 7.998 0.0 . 1 . . 189 . . 12 VAL H . 27775 1 22 . 1 1 12 12 VAL C C 13 176.953 . . 1 . . 192 . . 12 VAL C . 27775 1 23 . 1 1 12 12 VAL CA C 13 62.874 . . 1 . . 190 . . 12 VAL CA . 27775 1 24 . 1 1 12 12 VAL CB C 13 32.800 . . 1 . . 239 . . 12 VAL CB . 27775 1 25 . 1 1 12 12 VAL N N 15 120.017 0.069 . 1 . . 191 . . 12 VAL N . 27775 1 26 . 1 1 13 13 ASP H H 1 8.280 0.0 . 1 . . 185 . . 13 ASP H . 27775 1 27 . 1 1 13 13 ASP C C 13 177.152 . . 1 . . 188 . . 13 ASP C . 27775 1 28 . 1 1 13 13 ASP CA C 13 54.688 . . 1 . . 186 . . 13 ASP CA . 27775 1 29 . 1 1 13 13 ASP CB C 13 41.020 . . 1 . . 251 . . 13 ASP CB . 27775 1 30 . 1 1 13 13 ASP N N 15 122.616 0.031 . 1 . . 187 . . 13 ASP N . 27775 1 31 . 1 1 14 14 ARG H H 1 8.082 0.0 . 1 . . 97 . . 14 ARG H . 27775 1 32 . 1 1 14 14 ARG C C 13 177.243 . . 1 . . 100 . . 14 ARG C . 27775 1 33 . 1 1 14 14 ARG CA C 13 56.385 . . 1 . . 98 . . 14 ARG CA . 27775 1 34 . 1 1 14 14 ARG CB C 13 30.650 . . 1 . . 265 . . 14 ARG CB . 27775 1 35 . 1 1 14 14 ARG N N 15 121.106 0.086 . 1 . . 99 . . 14 ARG N . 27775 1 36 . 1 1 15 15 ILE H H 1 8.059 0.0 . 1 . . 93 . . 15 ILE H . 27775 1 37 . 1 1 15 15 ILE C C 13 176.278 . . 1 . . 96 . . 15 ILE C . 27775 1 38 . 1 1 15 15 ILE CA C 13 61.520 . . 1 . . 94 . . 15 ILE CA . 27775 1 39 . 1 1 15 15 ILE CB C 13 38.417 . . 1 . . 264 . . 15 ILE CB . 27775 1 40 . 1 1 15 15 ILE N N 15 121.622 0.08 . 1 . . 95 . . 15 ILE N . 27775 1 41 . 1 1 16 16 LYS H H 1 8.279 0.0 . 1 . . 289 . . 16 LYS H . 27775 1 42 . 1 1 16 16 LYS C C 13 177.409 . . 1 . . 293 . . 16 LYS C . 27775 1 43 . 1 1 16 16 LYS CA C 13 56.475 . . 1 . . 290 . . 16 LYS CA . 27775 1 44 . 1 1 16 16 LYS CB C 13 32.975 . . 1 . . 292 . . 16 LYS CB . 27775 1 45 . 1 1 16 16 LYS N N 15 125.402 0.038 . 1 . . 291 . . 16 LYS N . 27775 1 46 . 1 1 17 17 LYS H H 1 8.349 0.0 . 1 . . 294 . . 17 LYS H . 27775 1 47 . 1 1 17 17 LYS C C 13 177.392 . . 1 . . 298 . . 17 LYS C . 27775 1 48 . 1 1 17 17 LYS CA C 13 56.480 . . 1 . . 295 . . 17 LYS CA . 27775 1 49 . 1 1 17 17 LYS CB C 13 33.091 . . 1 . . 297 . . 17 LYS CB . 27775 1 50 . 1 1 17 17 LYS N N 15 123.384 0.121 . 1 . . 296 . . 17 LYS N . 27775 1 51 . 1 1 18 18 ASP H H 1 8.386 0.002 . 1 . . 299 . . 18 ASP H . 27775 1 52 . 1 1 18 18 ASP C C 13 177.161 . . 1 . . 304 . . 18 ASP C . 27775 1 53 . 1 1 18 18 ASP CA C 13 54.956 . . 1 . . 300 . . 18 ASP CA . 27775 1 54 . 1 1 18 18 ASP CB C 13 41.016 . . 1 . . 302 . . 18 ASP CB . 27775 1 55 . 1 1 18 18 ASP N N 15 121.200 0.048 . 1 . . 301 . . 18 ASP N . 27775 1 56 . 1 1 19 19 GLN H H 1 8.219 0.0 . 1 . . 330 . . 19 GLN H . 27775 1 57 . 1 1 19 19 GLN C C 13 176.897 . . 1 . . 334 . . 19 GLN C . 27775 1 58 . 1 1 19 19 GLN CA C 13 56.038 . . 1 . . 331 . . 19 GLN CA . 27775 1 59 . 1 1 19 19 GLN CB C 13 29.542 . . 1 . . 333 . . 19 GLN CB . 27775 1 60 . 1 1 19 19 GLN N N 15 119.575 0.005 . 1 . . 332 . . 19 GLN N . 27775 1 61 . 1 1 20 20 GLU H H 1 8.412 0.001 . 1 . . 335 . . 20 GLU H . 27775 1 62 . 1 1 20 20 GLU C C 13 177.519 . . 1 . . 338 . . 20 GLU C . 27775 1 63 . 1 1 20 20 GLU CA C 13 56.049 . . 1 . . 339 . . 20 GLU CA . 27775 1 64 . 1 1 20 20 GLU CB C 13 30.411 . . 1 . . 336 . . 20 GLU CB . 27775 1 65 . 1 1 20 20 GLU N N 15 121.659 0.006 . 1 . . 337 . . 20 GLU N . 27775 1 66 . 1 1 24 24 ASP H H 1 8.442 0.0 . 1 . . 127 . . 24 ASP H . 27775 1 67 . 1 1 24 24 ASP C C 13 177.189 . . 1 . . 130 . . 24 ASP C . 27775 1 68 . 1 1 24 24 ASP CA C 13 54.423 . . 1 . . 128 . . 24 ASP CA . 27775 1 69 . 1 1 24 24 ASP CB C 13 41.275 . . 1 . . 242 . . 24 ASP CB . 27775 1 70 . 1 1 24 24 ASP N N 15 121.886 0.001 . 1 . . 129 . . 24 ASP N . 27775 1 71 . 1 1 25 25 GLN H H 1 8.409 0.001 . 1 . . 5 . . 25 GLN H . 27775 1 72 . 1 1 25 25 GLN C C 13 177.193 . . 1 . . 6 . . 25 GLN C . 27775 1 73 . 1 1 25 25 GLN CA C 13 55.780 . . 1 . . 9 . . 25 GLN CA . 27775 1 74 . 1 1 25 25 GLN CB C 13 29.537 . . 1 . . 241 . . 25 GLN CB . 27775 1 75 . 1 1 25 25 GLN N N 15 121.136 0.045 . 1 . . 7 . . 25 GLN N . 27775 1 76 . 1 1 26 26 GLY H H 1 8.301 0.003 . 1 . . 1 . . 26 GLY H . 27775 1 77 . 1 1 26 26 GLY C C 13 172.070 . . 1 . . 4 . . 26 GLY C . 27775 1 78 . 1 1 26 26 GLY CA C 13 44.501 . . 1 . . 2 . . 26 GLY CA . 27775 1 79 . 1 1 26 26 GLY N N 15 109.847 0.027 . 1 . . 3 . . 26 GLY N . 27775 1 80 . 1 1 32 32 LEU H H 1 8.262 0.005 . 1 . . 57 . . 32 LEU H . 27775 1 81 . 1 1 32 32 LEU C C 13 178.184 . . 1 . . 60 . . 32 LEU C . 27775 1 82 . 1 1 32 32 LEU CA C 13 55.159 . . 1 . . 58 . . 32 LEU CA . 27775 1 83 . 1 1 32 32 LEU CB C 13 42.516 . . 1 . . 253 . . 32 LEU CB . 27775 1 84 . 1 1 32 32 LEU N N 15 123.378 0.043 . 1 . . 59 . . 32 LEU N . 27775 1 85 . 1 1 33 33 SER H H 1 8.226 0.001 . 1 . . 53 . . 33 SER H . 27775 1 86 . 1 1 33 33 SER C C 13 175.701 . . 1 . . 56 . . 33 SER C . 27775 1 87 . 1 1 33 33 SER CA C 13 58.392 . . 1 . . 54 . . 33 SER CA . 27775 1 88 . 1 1 33 33 SER CB C 13 63.715 . . 1 . . 228 . . 33 SER CB . 27775 1 89 . 1 1 33 33 SER N N 15 116.538 0.045 . 1 . . 55 . . 33 SER N . 27775 1 90 . 1 1 34 34 ARG H H 1 8.386 0.0 . 1 . . 61 . . 34 ARG H . 27775 1 91 . 1 1 34 34 ARG C C 13 177.409 . . 1 . . 64 . . 34 ARG C . 27775 1 92 . 1 1 34 34 ARG CA C 13 56.866 . . 1 . . 62 . . 34 ARG CA . 27775 1 93 . 1 1 34 34 ARG CB C 13 30.625 . . 1 . . 243 . . 34 ARG CB . 27775 1 94 . 1 1 34 34 ARG N N 15 122.931 0.099 . 1 . . 63 . . 34 ARG N . 27775 1 95 . 1 1 35 35 GLU H H 1 8.399 0.0 . 1 . . 315 . . 35 GLU H . 27775 1 96 . 1 1 35 35 GLU C C 13 177.407 . . 1 . . 319 . . 35 GLU C . 27775 1 97 . 1 1 35 35 GLU CA C 13 56.591 . . 1 . . 316 . . 35 GLU CA . 27775 1 98 . 1 1 35 35 GLU CB C 13 30.616 . . 1 . . 318 . . 35 GLU CB . 27775 1 99 . 1 1 35 35 GLU N N 15 122.029 0.034 . 1 . . 317 . . 35 GLU N . 27775 1 100 . 1 1 38 38 GLU H H 1 8.230 0.023 . 1 . . 85 . . 38 GLU H . 27775 1 101 . 1 1 38 38 GLU C C 13 176.897 0.013 . 1 . . 88 . . 38 GLU C . 27775 1 102 . 1 1 38 38 GLU CA C 13 56.403 0.07 . 1 . . 86 . . 38 GLU CA . 27775 1 103 . 1 1 38 38 GLU CB C 13 30.357 0.009 . 1 . . 246 . . 38 GLU CB . 27775 1 104 . 1 1 38 38 GLU N N 15 121.245 0.168 . 1 . . 87 . . 38 GLU N . 27775 1 105 . 1 1 39 39 VAL H H 1 8.104 0.0 . 1 . . 81 . . 39 VAL H . 27775 1 106 . 1 1 39 39 VAL C C 13 176.696 . . 1 . . 84 . . 39 VAL C . 27775 1 107 . 1 1 39 39 VAL CA C 13 62.259 . . 1 . . 82 . . 39 VAL CA . 27775 1 108 . 1 1 39 39 VAL CB C 13 32.816 . . 1 . . 262 . . 39 VAL CB . 27775 1 109 . 1 1 39 39 VAL N N 15 122.014 0.006 . 1 . . 83 . . 39 VAL N . 27775 1 110 . 1 1 40 40 VAL H H 1 8.215 0.003 . 1 . . 76 . . 40 VAL H . 27775 1 111 . 1 1 40 40 VAL C C 13 176.614 . . 1 . . 80 . . 40 VAL C . 27775 1 112 . 1 1 40 40 VAL CA C 13 61.941 . . 1 . . 77 . . 40 VAL CA . 27775 1 113 . 1 1 40 40 VAL CB C 13 32.871 . . 1 . . 79 . . 40 VAL CB . 27775 1 114 . 1 1 40 40 VAL N N 15 124.919 0.055 . 1 . . 78 . . 40 VAL N . 27775 1 115 . 1 1 41 41 GLU H H 1 8.486 0.0 . 1 . . 305 . . 41 GLU H . 27775 1 116 . 1 1 41 41 GLU C C 13 175.279 . . 1 . . 309 . . 41 GLU C . 27775 1 117 . 1 1 41 41 GLU CA C 13 54.305 . . 1 . . 306 . . 41 GLU CA . 27775 1 118 . 1 1 41 41 GLU CB C 13 29.801 . . 1 . . 308 . . 41 GLU CB . 27775 1 119 . 1 1 41 41 GLU N N 15 126.545 0.038 . 1 . . 307 . . 41 GLU N . 27775 1 120 . 1 1 43 43 GLU H H 1 8.509 0.0 . 1 . . 181 . . 43 GLU H . 27775 1 121 . 1 1 43 43 GLU C C 13 177.412 . . 1 . . 184 . . 43 GLU C . 27775 1 122 . 1 1 43 43 GLU CA C 13 56.874 . . 1 . . 182 . . 43 GLU CA . 27775 1 123 . 1 1 43 43 GLU CB C 13 30.346 . . 1 . . 240 . . 43 GLU CB . 27775 1 124 . 1 1 43 43 GLU N N 15 121.062 0.068 . 1 . . 183 . . 43 GLU N . 27775 1 125 . 1 1 44 44 VAL H H 1 8.143 0.0 . 1 . . 177 . . 44 VAL H . 27775 1 126 . 1 1 44 44 VAL C C 13 176.957 . . 1 . . 180 . . 44 VAL C . 27775 1 127 . 1 1 44 44 VAL CA C 13 62.344 . . 1 . . 178 . . 44 VAL CA . 27775 1 128 . 1 1 44 44 VAL CB C 13 32.788 . . 1 . . 260 . . 44 VAL CB . 27775 1 129 . 1 1 44 44 VAL N N 15 121.815 0.006 . 1 . . 179 . . 44 VAL N . 27775 1 130 . 1 1 45 45 LEU H H 1 8.295 0.0 . 1 . . 205 . . 45 LEU H . 27775 1 131 . 1 1 45 45 LEU C C 13 178.279 . . 1 . . 208 . . 45 LEU C . 27775 1 132 . 1 1 45 45 LEU CA C 13 55.191 . . 1 . . 206 . . 45 LEU CA . 27775 1 133 . 1 1 45 45 LEU CB C 13 42.136 . . 1 . . 258 . . 45 LEU CB . 27775 1 134 . 1 1 45 45 LEU N N 15 126.387 0.11 . 1 . . 207 . . 45 LEU N . 27775 1 135 . 1 1 46 46 GLN H H 1 8.277 0.0 . 1 . . 274 . . 46 GLN H . 27775 1 136 . 1 1 46 46 GLN C C 13 177.289 . . 1 . . 278 . . 46 GLN C . 27775 1 137 . 1 1 46 46 GLN CA C 13 56.609 . . 1 . . 275 . . 46 GLN CA . 27775 1 138 . 1 1 46 46 GLN CB C 13 30.341 . . 1 . . 277 . . 46 GLN CB . 27775 1 139 . 1 1 46 46 GLN N N 15 121.043 0.013 . 1 . . 276 . . 46 GLN N . 27775 1 140 . 1 1 47 47 ASP H H 1 8.411 0.002 . 1 . . 284 . . 47 ASP H . 27775 1 141 . 1 1 47 47 ASP C C 13 177.278 . . 1 . . 288 . . 47 ASP C . 27775 1 142 . 1 1 47 47 ASP CA C 13 54.535 . . 1 . . 285 . . 47 ASP CA . 27775 1 143 . 1 1 47 47 ASP CB C 13 41.271 . . 1 . . 287 . . 47 ASP CB . 27775 1 144 . 1 1 47 47 ASP N N 15 121.248 0.107 . 1 . . 286 . . 47 ASP N . 27775 1 145 . 1 1 48 48 SER H H 1 8.182 0.0 . 1 . . 279 . . 48 SER H . 27775 1 146 . 1 1 48 48 SER C C 13 175.452 . . 1 . . 283 . . 48 SER C . 27775 1 147 . 1 1 48 48 SER CA C 13 58.624 . . 1 . . 280 . . 48 SER CA . 27775 1 148 . 1 1 48 48 SER CB C 13 63.722 . . 1 . . 282 . . 48 SER CB . 27775 1 149 . 1 1 48 48 SER N N 15 115.542 0.014 . 1 . . 281 . . 48 SER N . 27775 1 150 . 1 1 49 49 LEU H H 1 8.240 0.003 . 1 . . 123 . . 49 LEU H . 27775 1 151 . 1 1 49 49 LEU C C 13 178.252 . . 1 . . 126 . . 49 LEU C . 27775 1 152 . 1 1 49 49 LEU CA C 13 55.754 . . 1 . . 124 . . 49 LEU CA . 27775 1 153 . 1 1 49 49 LEU CB C 13 42.107 . . 1 . . 254 . . 49 LEU CB . 27775 1 154 . 1 1 49 49 LEU N N 15 123.551 0.056 . 1 . . 125 . . 49 LEU N . 27775 1 155 . 1 1 50 50 ASP H H 1 8.227 0.0 . 1 . . 119 . . 50 ASP H . 27775 1 156 . 1 1 50 50 ASP C C 13 177.278 . . 1 . . 122 . . 50 ASP C . 27775 1 157 . 1 1 50 50 ASP CA C 13 54.691 . . 1 . . 120 . . 50 ASP CA . 27775 1 158 . 1 1 50 50 ASP CB C 13 41.017 . . 1 . . 236 . . 50 ASP CB . 27775 1 159 . 1 1 50 50 ASP N N 15 120.215 0.056 . 1 . . 121 . . 50 ASP N . 27775 1 160 . 1 1 51 51 ARG H H 1 8.074 0.0 . 1 . . 115 . . 51 ARG H . 27775 1 161 . 1 1 51 51 ARG C C 13 177.017 . . 1 . . 118 . . 51 ARG C . 27775 1 162 . 1 1 51 51 ARG CA C 13 56.313 . . 1 . . 116 . . 51 ARG CA . 27775 1 163 . 1 1 51 51 ARG CB C 13 30.616 . . 1 . . 266 . . 51 ARG CB . 27775 1 164 . 1 1 51 51 ARG N N 15 120.700 0.001 . 1 . . 117 . . 51 ARG N . 27775 1 165 . 1 1 52 52 CYS H H 1 8.264 0.001 . 1 . . 49 . . 52 CYS H . 27775 1 166 . 1 1 52 52 CYS C C 13 175.290 . . 1 . . 52 . . 52 CYS C . 27775 1 167 . 1 1 52 52 CYS CA C 13 58.793 . . 1 . . 50 . . 52 CYS CA . 27775 1 168 . 1 1 52 52 CYS CB C 13 27.876 . . 1 . . 234 . . 52 CYS CB . 27775 1 169 . 1 1 52 52 CYS N N 15 119.670 0.084 . 1 . . 51 . . 52 CYS N . 27775 1 170 . 1 1 53 53 TYR H H 1 8.204 0.0 . 1 . . 45 . . 53 TYR H . 27775 1 171 . 1 1 53 53 TYR C C 13 176.506 . . 1 . . 48 . . 53 TYR C . 27775 1 172 . 1 1 53 53 TYR CA C 13 57.920 . . 1 . . 46 . . 53 TYR CA . 27775 1 173 . 1 1 53 53 TYR CB C 13 38.832 . . 1 . . 250 . . 53 TYR CB . 27775 1 174 . 1 1 53 53 TYR N N 15 122.518 0.116 . 1 . . 47 . . 53 TYR N . 27775 1 175 . 1 1 54 54 SER H H 1 8.124 0.0 . 1 . . 41 . . 54 SER H . 27775 1 176 . 1 1 54 54 SER C C 13 174.772 . . 1 . . 44 . . 54 SER C . 27775 1 177 . 1 1 54 54 SER CA C 13 57.923 . . 1 . . 42 . . 54 SER CA . 27775 1 178 . 1 1 54 54 SER CB C 13 63.980 . . 1 . . 231 . . 54 SER CB . 27775 1 179 . 1 1 54 54 SER N N 15 117.346 0.066 . 1 . . 43 . . 54 SER N . 27775 1 180 . 1 1 55 55 THR H H 1 8.161 0.001 . 1 . . 37 . . 55 THR H . 27775 1 181 . 1 1 55 55 THR C C 13 173.851 . . 1 . . 40 . . 55 THR C . 27775 1 182 . 1 1 55 55 THR CA C 13 59.902 . . 1 . . 38 . . 55 THR CA . 27775 1 183 . 1 1 55 55 THR CB C 13 69.733 . . 1 . . 232 . . 55 THR CB . 27775 1 184 . 1 1 55 55 THR N N 15 118.294 0.076 . 1 . . 39 . . 55 THR N . 27775 1 185 . 1 1 57 57 SER H H 1 8.437 0.001 . 1 . . 72 . . 57 SER H . 27775 1 186 . 1 1 57 57 SER C C 13 175.754 . . 1 . . 75 . . 57 SER C . 27775 1 187 . 1 1 57 57 SER CA C 13 58.711 . . 1 . . 73 . . 57 SER CA . 27775 1 188 . 1 1 57 57 SER CB C 13 63.814 . . 1 . . 227 . . 57 SER CB . 27775 1 189 . 1 1 57 57 SER N N 15 116.014 0.058 . 1 . . 74 . . 57 SER N . 27775 1 190 . 1 1 58 58 SER H H 1 8.339 0.0 . 1 . . 310 . . 58 SER H . 27775 1 191 . 1 1 58 58 SER C C 13 175.111 . . 1 . . 314 . . 58 SER C . 27775 1 192 . 1 1 58 58 SER CA C 13 58.710 . . 1 . . 311 . . 58 SER CA . 27775 1 193 . 1 1 58 58 SER CB C 13 63.739 . . 1 . . 313 . . 58 SER CB . 27775 1 194 . 1 1 58 58 SER N N 15 117.482 0.059 . 1 . . 312 . . 58 SER N . 27775 1 195 . 1 1 59 59 CYS H H 1 8.304 0.0 . 1 . . 325 . . 59 CYS H . 27775 1 196 . 1 1 59 59 CYS C C 13 175.327 . . 1 . . 329 . . 59 CYS C . 27775 1 197 . 1 1 59 59 CYS CA C 13 58.513 . . 1 . . 326 . . 59 CYS CA . 27775 1 198 . 1 1 59 59 CYS CB C 13 27.914 . . 1 . . 328 . . 59 CYS CB . 27775 1 199 . 1 1 59 59 CYS N N 15 120.672 0.019 . 1 . . 327 . . 59 CYS N . 27775 1 200 . 1 1 60 60 LEU H H 1 8.191 0.003 . 1 . . 320 . . 60 LEU H . 27775 1 201 . 1 1 60 60 LEU C C 13 178.064 . . 1 . . 324 . . 60 LEU C . 27775 1 202 . 1 1 60 60 LEU CA C 13 55.401 . . 1 . . 321 . . 60 LEU CA . 27775 1 203 . 1 1 60 60 LEU CB C 13 42.381 . . 1 . . 323 . . 60 LEU CB . 27775 1 204 . 1 1 60 60 LEU N N 15 124.073 0.045 . 1 . . 322 . . 60 LEU N . 27775 1 205 . 1 1 61 61 GLU H H 1 8.250 0.0 . 1 . . 201 . . 61 GLU H . 27775 1 206 . 1 1 61 61 GLU C C 13 176.887 . . 1 . . 204 . . 61 GLU C . 27775 1 207 . 1 1 61 61 GLU CA C 13 56.514 . . 1 . . 202 . . 61 GLU CA . 27775 1 208 . 1 1 61 61 GLU CB C 13 30.349 . . 1 . . 245 . . 61 GLU CB . 27775 1 209 . 1 1 61 61 GLU N N 15 121.322 0.103 . 1 . . 203 . . 61 GLU N . 27775 1 210 . 1 1 62 62 GLN H H 1 8.319 0.0 . 1 . . 197 . . 62 GLN H . 27775 1 211 . 1 1 62 62 GLN C C 13 174.910 . . 1 . . 200 . . 62 GLN C . 27775 1 212 . 1 1 62 62 GLN CA C 13 53.514 . . 1 . . 198 . . 62 GLN CA . 27775 1 213 . 1 1 62 62 GLN CB C 13 29.163 . . 1 . . 249 . . 62 GLN CB . 27775 1 214 . 1 1 62 62 GLN N N 15 121.907 0.031 . 1 . . 199 . . 62 GLN N . 27775 1 215 . 1 1 64 64 ASP H H 1 8.438 0.0 . 1 . . 131 . . 64 ASP H . 27775 1 216 . 1 1 64 64 ASP C C 13 177.393 . . 1 . . 134 . . 64 ASP C . 27775 1 217 . 1 1 64 64 ASP CA C 13 54.441 . . 1 . . 132 . . 64 ASP CA . 27775 1 218 . 1 1 64 64 ASP CB C 13 41.065 . . 1 . . 233 . . 64 ASP CB . 27775 1 219 . 1 1 64 64 ASP N N 15 120.009 0.105 . 1 . . 133 . . 64 ASP N . 27775 1 220 . 1 1 65 65 SER H H 1 8.182 0.0 . 1 . . 135 . . 65 SER H . 27775 1 221 . 1 1 65 65 SER CA C 13 58.525 . . 1 . . 136 . . 65 SER CA . 27775 1 222 . 1 1 65 65 SER CB C 13 63.724 . . 1 . . 226 . . 65 SER CB . 27775 1 223 . 1 1 65 65 SER N N 15 115.961 0.151 . 1 . . 137 . . 65 SER N . 27775 1 224 . 1 1 66 66 CYS H H 1 8.341 0.0 . 1 . . 140 . . 66 CYS H . 27775 1 225 . 1 1 66 66 CYS C C 13 175.144 . . 1 . . 143 . . 66 CYS C . 27775 1 226 . 1 1 66 66 CYS CA C 13 58.526 . . 1 . . 141 . . 66 CYS CA . 27775 1 227 . 1 1 66 66 CYS CB C 13 27.887 . . 1 . . 237 . . 66 CYS CB . 27775 1 228 . 1 1 66 66 CYS N N 15 120.351 0.001 . 1 . . 142 . . 66 CYS N . 27775 1 229 . 1 1 67 67 GLN H H 1 8.265 0.0 . 1 . . 144 . . 67 GLN H . 27775 1 230 . 1 1 67 67 GLN C C 13 174.934 . . 1 . . 147 . . 67 GLN C . 27775 1 231 . 1 1 67 67 GLN CA C 13 53.800 . . 1 . . 145 . . 67 GLN CA . 27775 1 232 . 1 1 67 67 GLN CB C 13 28.836 . . 1 . . 252 . . 67 GLN CB . 27775 1 233 . 1 1 67 67 GLN N N 15 122.792 0.008 . 1 . . 146 . . 67 GLN N . 27775 1 234 . 1 1 69 69 TYR H H 1 8.155 0.001 . 1 . . 111 . . 69 TYR H . 27775 1 235 . 1 1 69 69 TYR C C 13 177.357 . . 1 . . 114 . . 69 TYR C . 27775 1 236 . 1 1 69 69 TYR CA C 13 58.019 . . 1 . . 112 . . 69 TYR CA . 27775 1 237 . 1 1 69 69 TYR CB C 13 38.534 . . 1 . . 238 . . 69 TYR CB . 27775 1 238 . 1 1 69 69 TYR N N 15 120.114 0.074 . 1 . . 113 . . 69 TYR N . 27775 1 239 . 1 1 70 70 GLY H H 1 8.214 0.0 . 1 . . 12 . . 70 GLY H . 27775 1 240 . 1 1 70 70 GLY C C 13 175.119 . . 1 . . 22 . . 70 GLY C . 27775 1 241 . 1 1 70 70 GLY CA C 13 45.350 . . 1 . . 17 . . 70 GLY CA . 27775 1 242 . 1 1 70 70 GLY N N 15 110.735 0.048 . 1 . . 14 . . 70 GLY N . 27775 1 243 . 1 1 71 71 SER H H 1 8.166 0.003 . 1 . . 18 . . 71 SER H . 27775 1 244 . 1 1 71 71 SER C C 13 175.818 . . 1 . . 23 . . 71 SER C . 27775 1 245 . 1 1 71 71 SER CA C 13 58.627 . . 1 . . 19 . . 71 SER CA . 27775 1 246 . 1 1 71 71 SER CB C 13 63.718 . . 1 . . 225 . . 71 SER CB . 27775 1 247 . 1 1 71 71 SER N N 15 115.438 0.034 . 1 . . 20 . . 71 SER N . 27775 1 248 . 1 1 72 72 SER H H 1 8.316 0.001 . 1 . . 24 . . 72 SER H . 27775 1 249 . 1 1 72 72 SER C C 13 175.395 . . 1 . . 27 . . 72 SER C . 27775 1 250 . 1 1 72 72 SER CA C 13 58.522 . . 1 . . 25 . . 72 SER CA . 27775 1 251 . 1 1 72 72 SER CB C 13 63.712 . . 1 . . 229 . . 72 SER CB . 27775 1 252 . 1 1 72 72 SER N N 15 117.480 0.005 . 1 . . 26 . . 72 SER N . 27775 1 253 . 1 1 73 73 PHE H H 1 8.067 0.0 . 1 . . 269 . . 73 PHE H . 27775 1 254 . 1 1 73 73 PHE C C 13 177.241 . . 1 . . 273 . . 73 PHE C . 27775 1 255 . 1 1 73 73 PHE CA C 13 58.429 . . 1 . . 270 . . 73 PHE CA . 27775 1 256 . 1 1 73 73 PHE CB C 13 39.620 . . 1 . . 272 . . 73 PHE CB . 27775 1 257 . 1 1 73 73 PHE N N 15 121.775 0.022 . 1 . . 271 . . 73 PHE N . 27775 1 258 . 1 1 74 74 TYR H H 1 7.845 0.0 . 1 . . 105 . . 74 TYR H . 27775 1 259 . 1 1 74 74 TYR C C 13 176.040 . . 1 . . 108 . . 74 TYR C . 27775 1 260 . 1 1 74 74 TYR CA C 13 57.933 . . 1 . . 106 . . 74 TYR CA . 27775 1 261 . 1 1 74 74 TYR CB C 13 38.825 . . 1 . . 268 . . 74 TYR CB . 27775 1 262 . 1 1 74 74 TYR N N 15 120.680 0.039 . 1 . . 110 . . 74 TYR N . 27775 1 263 . 1 1 75 75 ALA H H 1 7.980 0.001 . 1 . . 101 . . 75 ALA H . 27775 1 264 . 1 1 75 75 ALA C C 13 178.253 . . 1 . . 104 . . 75 ALA C . 27775 1 265 . 1 1 75 75 ALA CA C 13 52.487 . . 1 . . 102 . . 75 ALA CA . 27775 1 266 . 1 1 75 75 ALA CB C 13 19.296 . . 1 . . 259 . . 75 ALA CB . 27775 1 267 . 1 1 75 75 ALA N N 15 125.016 0.129 . 1 . . 103 . . 75 ALA N . 27775 1 268 . 1 1 76 76 LEU H H 1 7.967 0.0 . 1 . . 148 . . 76 LEU H . 27775 1 269 . 1 1 76 76 LEU C C 13 178.314 . . 1 . . 151 . . 76 LEU C . 27775 1 270 . 1 1 76 76 LEU CA C 13 55.489 . . 1 . . 149 . . 76 LEU CA . 27775 1 271 . 1 1 76 76 LEU CB C 13 42.392 . . 1 . . 267 . . 76 LEU CB . 27775 1 272 . 1 1 76 76 LEU N N 15 120.910 0.002 . 1 . . 150 . . 76 LEU N . 27775 1 273 . 1 1 77 77 GLU H H 1 8.296 0.0 . 1 . . 152 . . 77 GLU H . 27775 1 274 . 1 1 77 77 GLU C C 13 177.690 . . 1 . . 155 . . 77 GLU C . 27775 1 275 . 1 1 77 77 GLU CA C 13 55.356 . . 1 . . 153 . . 77 GLU CA . 27775 1 276 . 1 1 77 77 GLU CB C 13 30.070 . . 1 . . 248 . . 77 GLU CB . 27775 1 277 . 1 1 77 77 GLU N N 15 121.652 0.002 . 1 . . 154 . . 77 GLU N . 27775 1 278 . 1 1 81 81 VAL H H 1 8.105 0.0 . 1 . . 89 . . 81 VAL H . 27775 1 279 . 1 1 81 81 VAL C C 13 177.302 . . 1 . . 92 . . 81 VAL C . 27775 1 280 . 1 1 81 81 VAL CA C 13 62.345 . . 1 . . 90 . . 81 VAL CA . 27775 1 281 . 1 1 81 81 VAL CB C 13 32.815 . . 1 . . 261 . . 81 VAL CB . 27775 1 282 . 1 1 81 81 VAL N N 15 121.810 0.003 . 1 . . 91 . . 81 VAL N . 27775 1 283 . 1 1 82 82 GLY H H 1 8.425 0.003 . 1 . . 28 . . 82 GLY H . 27775 1 284 . 1 1 82 82 GLY C C 13 174.596 . . 1 . . 31 . . 82 GLY C . 27775 1 285 . 1 1 82 82 GLY CA C 13 45.155 . . 1 . . 29 . . 82 GLY CA . 27775 1 286 . 1 1 82 82 GLY N N 15 112.134 0.056 . 1 . . 30 . . 82 GLY N . 27775 1 287 . 1 1 83 83 PHE H H 1 8.044 0.0 . 1 . . 32 . . 83 PHE H . 27775 1 288 . 1 1 83 83 PHE C C 13 176.543 . . 1 . . 35 . . 83 PHE C . 27775 1 289 . 1 1 83 83 PHE CA C 13 57.707 . . 1 . . 33 . . 83 PHE CA . 27775 1 290 . 1 1 83 83 PHE CB C 13 39.904 . . 1 . . 36 . . 83 PHE CB . 27775 1 291 . 1 1 83 83 PHE N N 15 119.966 0.022 . 1 . . 34 . . 83 PHE N . 27775 1 292 . 1 1 84 84 SER H H 1 8.196 0.0 . 1 . . 65 . . 84 SER H . 27775 1 293 . 1 1 84 84 SER C C 13 175.120 . . 1 . . 68 . . 84 SER C . 27775 1 294 . 1 1 84 84 SER CA C 13 57.980 . . 1 . . 66 . . 84 SER CA . 27775 1 295 . 1 1 84 84 SER CB C 13 63.960 . . 1 . . 230 . . 84 SER CB . 27775 1 296 . 1 1 84 84 SER N N 15 117.409 0.0 . 1 . . 67 . . 84 SER N . 27775 1 297 . 1 1 85 85 LEU H H 1 8.241 0.0 . 1 . . 156 . . 85 LEU H . 27775 1 298 . 1 1 85 85 LEU C C 13 177.806 . . 1 . . 159 . . 85 LEU C . 27775 1 299 . 1 1 85 85 LEU CA C 13 55.474 . . 1 . . 157 . . 85 LEU CA . 27775 1 300 . 1 1 85 85 LEU CB C 13 42.372 . . 1 . . 256 . . 85 LEU CB . 27775 1 301 . 1 1 85 85 LEU N N 15 124.233 0.046 . 1 . . 158 . . 85 LEU N . 27775 1 302 . 1 1 86 86 ASP H H 1 8.272 0.0 . 1 . . 160 . . 86 ASP H . 27775 1 303 . 1 1 86 86 ASP C C 13 177.161 . . 1 . . 163 . . 86 ASP C . 27775 1 304 . 1 1 86 86 ASP CA C 13 54.314 . . 1 . . 161 . . 86 ASP CA . 27775 1 305 . 1 1 86 86 ASP CB C 13 41.014 . . 1 . . 244 . . 86 ASP CB . 27775 1 306 . 1 1 86 86 ASP N N 15 120.691 0.033 . 1 . . 162 . . 86 ASP N . 27775 1 307 . 1 1 87 87 LEU H H 1 8.084 0.0 . 1 . . 164 . . 87 LEU H . 27775 1 308 . 1 1 87 87 LEU C C 13 178.585 . . 1 . . 167 . . 87 LEU C . 27775 1 309 . 1 1 87 87 LEU CA C 13 55.470 . . 1 . . 165 . . 87 LEU CA . 27775 1 310 . 1 1 87 87 LEU CB C 13 42.112 . . 1 . . 263 . . 87 LEU CB . 27775 1 311 . 1 1 87 87 LEU N N 15 122.304 0.065 . 1 . . 166 . . 87 LEU N . 27775 1 312 . 1 1 88 88 GLU H H 1 8.227 0.0 . 1 . . 168 . . 88 GLU H . 27775 1 313 . 1 1 88 88 GLU C C 13 177.273 . . 1 . . 171 . . 88 GLU C . 27775 1 314 . 1 1 88 88 GLU CA C 13 56.877 . . 1 . . 169 . . 88 GLU CA . 27775 1 315 . 1 1 88 88 GLU CB C 13 30.066 . . 1 . . 235 . . 88 GLU CB . 27775 1 316 . 1 1 88 88 GLU N N 15 119.873 0.026 . 1 . . 170 . . 88 GLU N . 27775 1 stop_ save_