data_51016 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51016 _Entry.Title ; Olduvai domain CON1 assignments at 5C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-13 _Entry.Accession_date 2021-07-13 _Entry.Last_release_date 2021-07-13 _Entry.Original_release_date 2021-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Solution backbone assignments of intrinsically disordered Olduvai protein domain CON1 at 5C' _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 Natasia Paukovich . . . 0000-0002-8916-9122 51016 2 Aaron Issaian . . . . 51016 3 Morkos Henen . A. . . 51016 4 Beat Vogeli . R. . . 51016 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51016 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 51016 '15N chemical shifts' 71 51016 '1H chemical shifts' 71 51016 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-05-27 2021-07-13 update BMRB 'update entry citation' 51016 1 . . 2022-02-18 2021-07-13 original author 'original release' 51016 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51015 'Olduvai domain CON1 assignments at 25C' 51016 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51016 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35098449 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR backbone assignments of disordered Olduvai protein domain CON1 employing Ha-detected experiments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 113 _Citation.Page_last 119 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Natasia Paukovich N. . . . 51016 1 2 Morkos Henen M. A. . . 51016 1 3 Alya Hussain A. . . . 51016 1 4 Aaron Issaian A. . . . 51016 1 5 James Sikela J. M. . . 51016 1 6 Kirk Hansen K. C. . . 51016 1 7 Beat Vogeli B. . . . 51016 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'IDP, NMR, olduvai' 51016 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51016 _Assembly.ID 1 _Assembly.Name CON1 _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 CON1 1 $entity_1 . . yes native no no . . . 51016 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51016 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SAAAASSASVQVEVAEKVQK SSAPREMQKAEEKEVPEDSL EECAITCSNSHGPYDSNQPH KKTKITFEEDKVDSTLIGSS SHVLEHHHHHH ; _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 91 _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 . _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 . 51016 1 2 . ALA . 51016 1 3 . ALA . 51016 1 4 . ALA . 51016 1 5 . ALA . 51016 1 6 . SER . 51016 1 7 . SER . 51016 1 8 . ALA . 51016 1 9 . SER . 51016 1 10 . VAL . 51016 1 11 . GLN . 51016 1 12 . VAL . 51016 1 13 . GLU . 51016 1 14 . VAL . 51016 1 15 . ALA . 51016 1 16 . GLU . 51016 1 17 . LYS . 51016 1 18 . VAL . 51016 1 19 . GLN . 51016 1 20 . LYS . 51016 1 21 . SER . 51016 1 22 . SER . 51016 1 23 . ALA . 51016 1 24 . PRO . 51016 1 25 . ARG . 51016 1 26 . GLU . 51016 1 27 . MET . 51016 1 28 . GLN . 51016 1 29 . LYS . 51016 1 30 . ALA . 51016 1 31 . GLU . 51016 1 32 . GLU . 51016 1 33 . LYS . 51016 1 34 . GLU . 51016 1 35 . VAL . 51016 1 36 . PRO . 51016 1 37 . GLU . 51016 1 38 . ASP . 51016 1 39 . SER . 51016 1 40 . LEU . 51016 1 41 . GLU . 51016 1 42 . GLU . 51016 1 43 . CYS . 51016 1 44 . ALA . 51016 1 45 . ILE . 51016 1 46 . THR . 51016 1 47 . CYS . 51016 1 48 . SER . 51016 1 49 . ASN . 51016 1 50 . SER . 51016 1 51 . HIS . 51016 1 52 . GLY . 51016 1 53 . PRO . 51016 1 54 . TYR . 51016 1 55 . ASP . 51016 1 56 . SER . 51016 1 57 . ASN . 51016 1 58 . GLN . 51016 1 59 . PRO . 51016 1 60 . HIS . 51016 1 61 . LYS . 51016 1 62 . LYS . 51016 1 63 . THR . 51016 1 64 . LYS . 51016 1 65 . ILE . 51016 1 66 . THR . 51016 1 67 . PHE . 51016 1 68 . GLU . 51016 1 69 . GLU . 51016 1 70 . ASP . 51016 1 71 . LYS . 51016 1 72 . VAL . 51016 1 73 . ASP . 51016 1 74 . SER . 51016 1 75 . THR . 51016 1 76 . LEU . 51016 1 77 . ILE . 51016 1 78 . GLY . 51016 1 79 . SER . 51016 1 80 . SER . 51016 1 81 . SER . 51016 1 82 . HIS . 51016 1 83 . VAL . 51016 1 84 . LEU . 51016 1 85 . GLU . 51016 1 86 . HIS . 51016 1 87 . HIS . 51016 1 88 . HIS . 51016 1 89 . HIS . 51016 1 90 . HIS . 51016 1 91 . HIS . 51016 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 51016 1 . ALA 2 2 51016 1 . ALA 3 3 51016 1 . ALA 4 4 51016 1 . ALA 5 5 51016 1 . SER 6 6 51016 1 . SER 7 7 51016 1 . ALA 8 8 51016 1 . SER 9 9 51016 1 . VAL 10 10 51016 1 . GLN 11 11 51016 1 . VAL 12 12 51016 1 . GLU 13 13 51016 1 . VAL 14 14 51016 1 . ALA 15 15 51016 1 . GLU 16 16 51016 1 . LYS 17 17 51016 1 . VAL 18 18 51016 1 . GLN 19 19 51016 1 . LYS 20 20 51016 1 . SER 21 21 51016 1 . SER 22 22 51016 1 . ALA 23 23 51016 1 . PRO 24 24 51016 1 . ARG 25 25 51016 1 . GLU 26 26 51016 1 . MET 27 27 51016 1 . GLN 28 28 51016 1 . LYS 29 29 51016 1 . ALA 30 30 51016 1 . GLU 31 31 51016 1 . GLU 32 32 51016 1 . LYS 33 33 51016 1 . GLU 34 34 51016 1 . VAL 35 35 51016 1 . PRO 36 36 51016 1 . GLU 37 37 51016 1 . ASP 38 38 51016 1 . SER 39 39 51016 1 . LEU 40 40 51016 1 . GLU 41 41 51016 1 . GLU 42 42 51016 1 . CYS 43 43 51016 1 . ALA 44 44 51016 1 . ILE 45 45 51016 1 . THR 46 46 51016 1 . CYS 47 47 51016 1 . SER 48 48 51016 1 . ASN 49 49 51016 1 . SER 50 50 51016 1 . HIS 51 51 51016 1 . GLY 52 52 51016 1 . PRO 53 53 51016 1 . TYR 54 54 51016 1 . ASP 55 55 51016 1 . SER 56 56 51016 1 . ASN 57 57 51016 1 . GLN 58 58 51016 1 . PRO 59 59 51016 1 . HIS 60 60 51016 1 . LYS 61 61 51016 1 . LYS 62 62 51016 1 . THR 63 63 51016 1 . LYS 64 64 51016 1 . ILE 65 65 51016 1 . THR 66 66 51016 1 . PHE 67 67 51016 1 . GLU 68 68 51016 1 . GLU 69 69 51016 1 . ASP 70 70 51016 1 . LYS 71 71 51016 1 . VAL 72 72 51016 1 . ASP 73 73 51016 1 . SER 74 74 51016 1 . THR 75 75 51016 1 . LEU 76 76 51016 1 . ILE 77 77 51016 1 . GLY 78 78 51016 1 . SER 79 79 51016 1 . SER 80 80 51016 1 . SER 81 81 51016 1 . HIS 82 82 51016 1 . VAL 83 83 51016 1 . LEU 84 84 51016 1 . GLU 85 85 51016 1 . HIS 86 86 51016 1 . HIS 87 87 51016 1 . HIS 88 88 51016 1 . HIS 89 89 51016 1 . HIS 90 90 51016 1 . HIS 91 91 51016 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51016 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . NBPF15 . 51016 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51016 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pHLmMBP-11 Sec-mMBP-TEV-6xHis' . . . 51016 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51016 _Sample.ID 1 _Sample.Name CON1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '500uM, 300uL, 15N, 13C labelled sample' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CON1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 51016 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51016 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51016 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 51016 _Sample_condition_list.ID 1 _Sample_condition_list.Name '5C conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 51016 1 pH 6.5 . pH 51016 1 pressure 1 . atm 51016 1 temperature 278 . K 51016 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51016 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment, data analysis' . 51016 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51016 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51016 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51016 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51016 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51016 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 900 with Cryoprobe' _NMR_spectrometer.Details '5 mm triple resonance 1H/13C/15N cold probe with Z-axis gradient' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51016 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Varian 600 with Cryoprobe' _NMR_spectrometer.Details '5 mm triple resonance 1H/13C/15N cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51016 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51016 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51016 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51016 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CON1 shifts 5C' _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 na 'methyl carbons' . . . . ppm 0 na direct 1 . . . . . 51016 1 H 1 water protons . . . . ppm 4.59 internal direct 1 . . . . . 51016 1 N 15 na nitrogen . . . . ppm 0 na direct 1 . . . . . 51016 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51016 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CON1 assigned shifts 5C' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51016 1 2 '3D HNCACB' . . . 51016 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51016 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 5 5 ALA CA C 13 52.842 0.000 . 1 . . . . . 5 ALA CA . 51016 1 2 . 1 . 1 5 5 ALA CB C 13 19.370 0.000 . 1 . . . . . 5 ALA CB . 51016 1 3 . 1 . 1 6 6 SER H H 1 8.313 0.001 . 1 . . . . . 6 SER H . 51016 1 4 . 1 . 1 6 6 SER CA C 13 58.523 0.000 . 1 . . . . . 6 SER CA . 51016 1 5 . 1 . 1 6 6 SER CB C 13 63.985 0.000 . 1 . . . . . 6 SER CB . 51016 1 6 . 1 . 1 6 6 SER N N 15 114.821 0.005 . 1 . . . . . 6 SER N . 51016 1 7 . 1 . 1 7 7 SER CA C 13 58.703 0.000 . 1 . . . . . 7 SER CA . 51016 1 8 . 1 . 1 7 7 SER CB C 13 63.891 0.000 . 1 . . . . . 7 SER CB . 51016 1 9 . 1 . 1 8 8 ALA H H 1 8.258 0.002 . 1 . . . . . 8 ALA H . 51016 1 10 . 1 . 1 8 8 ALA CA C 13 52.927 0.003 . 1 . . . . . 8 ALA CA . 51016 1 11 . 1 . 1 8 8 ALA CB C 13 19.438 0.007 . 1 . . . . . 8 ALA CB . 51016 1 12 . 1 . 1 8 8 ALA N N 15 125.308 0.020 . 1 . . . . . 8 ALA N . 51016 1 13 . 1 . 1 9 9 SER H H 1 8.221 0.001 . 1 . . . . . 9 SER H . 51016 1 14 . 1 . 1 9 9 SER CA C 13 58.635 0.002 . 1 . . . . . 9 SER CA . 51016 1 15 . 1 . 1 9 9 SER CB C 13 63.900 0.002 . 1 . . . . . 9 SER CB . 51016 1 16 . 1 . 1 9 9 SER N N 15 114.941 0.008 . 1 . . . . . 9 SER N . 51016 1 17 . 1 . 1 10 10 VAL H H 1 8.083 0.002 . 1 . . . . . 10 VAL H . 51016 1 18 . 1 . 1 10 10 VAL CA C 13 62.518 0.007 . 1 . . . . . 10 VAL CA . 51016 1 19 . 1 . 1 10 10 VAL CB C 13 32.986 0.004 . 1 . . . . . 10 VAL CB . 51016 1 20 . 1 . 1 10 10 VAL N N 15 121.722 0.022 . 1 . . . . . 10 VAL N . 51016 1 21 . 1 . 1 11 11 GLN H H 1 8.436 0.001 . 1 . . . . . 11 GLN H . 51016 1 22 . 1 . 1 11 11 GLN CA C 13 55.842 0.000 . 1 . . . . . 11 GLN CA . 51016 1 23 . 1 . 1 11 11 GLN CB C 13 29.709 0.002 . 1 . . . . . 11 GLN CB . 51016 1 24 . 1 . 1 11 11 GLN N N 15 124.451 0.019 . 1 . . . . . 11 GLN N . 51016 1 25 . 1 . 1 12 12 VAL H H 1 8.239 0.000 . 1 . . . . . 12 VAL H . 51016 1 26 . 1 . 1 12 12 VAL CB C 13 33.104 0.000 . 1 . . . . . 12 VAL CB . 51016 1 27 . 1 . 1 12 12 VAL N N 15 122.351 0.005 . 1 . . . . . 12 VAL N . 51016 1 28 . 1 . 1 13 13 GLU H H 1 8.512 0.000 . 1 . . . . . 13 GLU H . 51016 1 29 . 1 . 1 13 13 GLU CA C 13 56.602 0.000 . 1 . . . . . 13 GLU CA . 51016 1 30 . 1 . 1 13 13 GLU N N 15 124.787 0.000 . 1 . . . . . 13 GLU N . 51016 1 31 . 1 . 1 14 14 VAL H H 1 8.172 0.002 . 1 . . . . . 14 VAL H . 51016 1 32 . 1 . 1 14 14 VAL CA C 13 62.500 0.000 . 1 . . . . . 14 VAL CA . 51016 1 33 . 1 . 1 14 14 VAL CB C 13 33.048 0.019 . 1 . . . . . 14 VAL CB . 51016 1 34 . 1 . 1 14 14 VAL N N 15 122.056 0.116 . 1 . . . . . 14 VAL N . 51016 1 35 . 1 . 1 15 15 ALA H H 1 8.382 0.001 . 1 . . . . . 15 ALA H . 51016 1 36 . 1 . 1 15 15 ALA CA C 13 52.816 0.050 . 1 . . . . . 15 ALA CA . 51016 1 37 . 1 . 1 15 15 ALA CB C 13 19.456 0.067 . 1 . . . . . 15 ALA CB . 51016 1 38 . 1 . 1 15 15 ALA N N 15 127.815 0.025 . 1 . . . . . 15 ALA N . 51016 1 39 . 1 . 1 16 16 GLU H H 1 8.451 0.000 . 1 . . . . . 16 GLU H . 51016 1 40 . 1 . 1 16 16 GLU CA C 13 56.731 0.000 . 1 . . . . . 16 GLU CA . 51016 1 41 . 1 . 1 16 16 GLU CB C 13 30.558 0.000 . 1 . . . . . 16 GLU CB . 51016 1 42 . 1 . 1 16 16 GLU N N 15 119.930 0.017 . 1 . . . . . 16 GLU N . 51016 1 43 . 1 . 1 18 18 VAL CA C 13 62.663 0.000 . 1 . . . . . 18 VAL CA . 51016 1 44 . 1 . 1 18 18 VAL CB C 13 32.992 0.000 . 1 . . . . . 18 VAL CB . 51016 1 45 . 1 . 1 19 19 GLN H H 1 8.513 0.008 . 1 . . . . . 19 GLN H . 51016 1 46 . 1 . 1 19 19 GLN CA C 13 55.881 0.029 . 1 . . . . . 19 GLN CA . 51016 1 47 . 1 . 1 19 19 GLN CB C 13 29.718 0.012 . 1 . . . . . 19 GLN CB . 51016 1 48 . 1 . 1 19 19 GLN N N 15 124.841 0.010 . 1 . . . . . 19 GLN N . 51016 1 49 . 1 . 1 20 20 LYS H H 1 8.488 0.002 . 1 . . . . . 20 LYS H . 51016 1 50 . 1 . 1 20 20 LYS CA C 13 56.707 0.000 . 1 . . . . . 20 LYS CA . 51016 1 51 . 1 . 1 20 20 LYS CB C 13 33.426 0.000 . 1 . . . . . 20 LYS CB . 51016 1 52 . 1 . 1 20 20 LYS N N 15 123.594 0.009 . 1 . . . . . 20 LYS N . 51016 1 53 . 1 . 1 22 22 SER H H 1 8.399 0.004 . 1 . . . . . 22 SER H . 51016 1 54 . 1 . 1 22 22 SER CA C 13 58.337 0.041 . 1 . . . . . 22 SER CA . 51016 1 55 . 1 . 1 22 22 SER CB C 13 64.066 0.014 . 1 . . . . . 22 SER CB . 51016 1 56 . 1 . 1 22 22 SER N N 15 117.918 0.010 . 1 . . . . . 22 SER N . 51016 1 57 . 1 . 1 23 23 ALA H H 1 8.250 0.000 . 1 . . . . . 23 ALA H . 51016 1 58 . 1 . 1 23 23 ALA CA C 13 50.960 0.000 . 1 . . . . . 23 ALA CA . 51016 1 59 . 1 . 1 23 23 ALA CB C 13 18.296 0.000 . 1 . . . . . 23 ALA CB . 51016 1 60 . 1 . 1 23 23 ALA N N 15 126.780 0.006 . 1 . . . . . 23 ALA N . 51016 1 61 . 1 . 1 24 24 PRO CA C 13 63.341 0.000 . 1 . . . . . 24 PRO CA . 51016 1 62 . 1 . 1 24 24 PRO CB C 13 32.313 0.000 . 1 . . . . . 24 PRO CB . 51016 1 63 . 1 . 1 25 25 ARG H H 1 8.473 0.002 . 1 . . . . . 25 ARG H . 51016 1 64 . 1 . 1 25 25 ARG CA C 13 56.552 0.000 . 1 . . . . . 25 ARG CA . 51016 1 65 . 1 . 1 25 25 ARG CB C 13 31.077 0.000 . 1 . . . . . 25 ARG CB . 51016 1 66 . 1 . 1 25 25 ARG N N 15 121.319 0.010 . 1 . . . . . 25 ARG N . 51016 1 67 . 1 . 1 26 26 GLU H H 1 8.487 0.000 . 1 . . . . . 26 GLU H . 51016 1 68 . 1 . 1 26 26 GLU CA C 13 56.752 0.042 . 1 . . . . . 26 GLU CA . 51016 1 69 . 1 . 1 26 26 GLU CB C 13 30.499 0.017 . 1 . . . . . 26 GLU CB . 51016 1 70 . 1 . 1 26 26 GLU N N 15 121.726 0.012 . 1 . . . . . 26 GLU N . 51016 1 71 . 1 . 1 27 27 MET H H 1 8.414 0.002 . 1 . . . . . 27 MET H . 51016 1 72 . 1 . 1 27 27 MET CA C 13 55.710 0.000 . 1 . . . . . 27 MET CA . 51016 1 73 . 1 . 1 27 27 MET CB C 13 33.034 0.000 . 1 . . . . . 27 MET CB . 51016 1 74 . 1 . 1 27 27 MET N N 15 121.546 0.020 . 1 . . . . . 27 MET N . 51016 1 75 . 1 . 1 28 28 GLN H H 1 8.402 0.002 . 1 . . . . . 28 GLN H . 51016 1 76 . 1 . 1 28 28 GLN CA C 13 55.861 0.000 . 1 . . . . . 28 GLN CA . 51016 1 77 . 1 . 1 28 28 GLN CB C 13 29.718 0.002 . 1 . . . . . 28 GLN CB . 51016 1 78 . 1 . 1 28 28 GLN N N 15 121.771 0.025 . 1 . . . . . 28 GLN N . 51016 1 79 . 1 . 1 29 29 LYS H H 1 8.422 0.002 . 1 . . . . . 29 LYS H . 51016 1 80 . 1 . 1 29 29 LYS CA C 13 56.510 0.031 . 1 . . . . . 29 LYS CA . 51016 1 81 . 1 . 1 29 29 LYS CB C 13 33.382 0.016 . 1 . . . . . 29 LYS CB . 51016 1 82 . 1 . 1 29 29 LYS N N 15 123.319 0.019 . 1 . . . . . 29 LYS N . 51016 1 83 . 1 . 1 30 30 ALA H H 1 8.433 0.001 . 1 . . . . . 30 ALA H . 51016 1 84 . 1 . 1 30 30 ALA CA C 13 52.824 0.056 . 1 . . . . . 30 ALA CA . 51016 1 85 . 1 . 1 30 30 ALA CB C 13 19.458 0.063 . 1 . . . . . 30 ALA CB . 51016 1 86 . 1 . 1 30 30 ALA N N 15 125.719 0.012 . 1 . . . . . 30 ALA N . 51016 1 87 . 1 . 1 31 31 GLU H H 1 8.368 0.002 . 1 . . . . . 31 GLU H . 51016 1 88 . 1 . 1 31 31 GLU CA C 13 56.809 0.000 . 1 . . . . . 31 GLU CA . 51016 1 89 . 1 . 1 31 31 GLU CB C 13 30.553 0.000 . 1 . . . . . 31 GLU CB . 51016 1 90 . 1 . 1 31 31 GLU N N 15 120.317 0.056 . 1 . . . . . 31 GLU N . 51016 1 91 . 1 . 1 32 32 GLU H H 1 8.387 0.001 . 1 . . . . . 32 GLU H . 51016 1 92 . 1 . 1 32 32 GLU CA C 13 56.583 0.000 . 1 . . . . . 32 GLU CA . 51016 1 93 . 1 . 1 32 32 GLU CB C 13 30.596 0.022 . 1 . . . . . 32 GLU CB . 51016 1 94 . 1 . 1 32 32 GLU N N 15 122.205 0.024 . 1 . . . . . 32 GLU N . 51016 1 95 . 1 . 1 33 33 LYS H H 1 8.315 0.000 . 1 . . . . . 33 LYS H . 51016 1 96 . 1 . 1 33 33 LYS CA C 13 56.496 0.000 . 1 . . . . . 33 LYS CA . 51016 1 97 . 1 . 1 33 33 LYS CB C 13 33.571 0.010 . 1 . . . . . 33 LYS CB . 51016 1 98 . 1 . 1 33 33 LYS N N 15 122.349 0.039 . 1 . . . . . 33 LYS N . 51016 1 99 . 1 . 1 34 34 GLU H H 1 8.465 0.001 . 1 . . . . . 34 GLU H . 51016 1 100 . 1 . 1 34 34 GLU CA C 13 56.588 0.044 . 1 . . . . . 34 GLU CA . 51016 1 101 . 1 . 1 34 34 GLU CB C 13 30.557 0.016 . 1 . . . . . 34 GLU CB . 51016 1 102 . 1 . 1 34 34 GLU N N 15 122.530 0.026 . 1 . . . . . 34 GLU N . 51016 1 103 . 1 . 1 35 35 VAL H H 1 8.352 0.003 . 1 . . . . . 35 VAL H . 51016 1 104 . 1 . 1 35 35 VAL CA C 13 59.981 0.000 . 1 . . . . . 35 VAL CA . 51016 1 105 . 1 . 1 35 35 VAL CB C 13 32.873 0.000 . 1 . . . . . 35 VAL CB . 51016 1 106 . 1 . 1 35 35 VAL N N 15 123.296 0.029 . 1 . . . . . 35 VAL N . 51016 1 107 . 1 . 1 36 36 PRO CA C 13 63.309 0.000 . 1 . . . . . 36 PRO CA . 51016 1 108 . 1 . 1 36 36 PRO CB C 13 32.469 0.000 . 1 . . . . . 36 PRO CB . 51016 1 109 . 1 . 1 37 37 GLU H H 1 8.614 0.000 . 1 . . . . . 37 GLU H . 51016 1 110 . 1 . 1 37 37 GLU CA C 13 57.101 0.017 . 1 . . . . . 37 GLU CA . 51016 1 111 . 1 . 1 37 37 GLU CB C 13 30.512 0.001 . 1 . . . . . 37 GLU CB . 51016 1 112 . 1 . 1 37 37 GLU N N 15 121.281 0.003 . 1 . . . . . 37 GLU N . 51016 1 113 . 1 . 1 38 38 ASP H H 1 8.374 0.002 . 1 . . . . . 38 ASP H . 51016 1 114 . 1 . 1 38 38 ASP CA C 13 54.609 0.003 . 1 . . . . . 38 ASP CA . 51016 1 115 . 1 . 1 38 38 ASP CB C 13 41.282 0.000 . 1 . . . . . 38 ASP CB . 51016 1 116 . 1 . 1 38 38 ASP N N 15 120.859 0.019 . 1 . . . . . 38 ASP N . 51016 1 117 . 1 . 1 39 39 SER H H 1 8.226 0.001 . 1 . . . . . 39 SER H . 51016 1 118 . 1 . 1 39 39 SER CA C 13 58.579 0.007 . 1 . . . . . 39 SER CA . 51016 1 119 . 1 . 1 39 39 SER CB C 13 64.020 0.002 . 1 . . . . . 39 SER CB . 51016 1 120 . 1 . 1 39 39 SER N N 15 115.742 0.021 . 1 . . . . . 39 SER N . 51016 1 121 . 1 . 1 40 40 LEU H H 1 8.294 0.002 . 1 . . . . . 40 LEU H . 51016 1 122 . 1 . 1 40 40 LEU CA C 13 55.450 0.054 . 1 . . . . . 40 LEU CA . 51016 1 123 . 1 . 1 40 40 LEU CB C 13 42.409 0.010 . 1 . . . . . 40 LEU CB . 51016 1 124 . 1 . 1 40 40 LEU N N 15 123.782 0.014 . 1 . . . . . 40 LEU N . 51016 1 125 . 1 . 1 41 41 GLU H H 1 8.289 0.001 . 1 . . . . . 41 GLU H . 51016 1 126 . 1 . 1 41 41 GLU CA C 13 56.827 0.064 . 1 . . . . . 41 GLU CA . 51016 1 127 . 1 . 1 41 41 GLU CB C 13 30.577 0.028 . 1 . . . . . 41 GLU CB . 51016 1 128 . 1 . 1 41 41 GLU N N 15 121.277 0.003 . 1 . . . . . 41 GLU N . 51016 1 129 . 1 . 1 42 42 GLU H H 1 8.442 0.001 . 1 . . . . . 42 GLU H . 51016 1 130 . 1 . 1 42 42 GLU CA C 13 56.891 0.000 . 1 . . . . . 42 GLU CA . 51016 1 131 . 1 . 1 42 42 GLU CB C 13 30.550 0.000 . 1 . . . . . 42 GLU CB . 51016 1 132 . 1 . 1 42 42 GLU N N 15 121.941 0.010 . 1 . . . . . 42 GLU N . 51016 1 133 . 1 . 1 43 43 CYS H H 1 8.376 0.001 . 1 . . . . . 43 CYS H . 51016 1 134 . 1 . 1 43 43 CYS CA C 13 58.848 0.011 . 1 . . . . . 43 CYS CA . 51016 1 135 . 1 . 1 43 43 CYS CB C 13 28.317 0.009 . 1 . . . . . 43 CYS CB . 51016 1 136 . 1 . 1 43 43 CYS N N 15 120.424 0.008 . 1 . . . . . 43 CYS N . 51016 1 137 . 1 . 1 44 44 ALA H H 1 8.380 0.002 . 1 . . . . . 44 ALA H . 51016 1 138 . 1 . 1 44 44 ALA CA C 13 52.862 0.005 . 1 . . . . . 44 ALA CA . 51016 1 139 . 1 . 1 44 44 ALA CB C 13 19.500 0.007 . 1 . . . . . 44 ALA CB . 51016 1 140 . 1 . 1 44 44 ALA N N 15 126.481 0.015 . 1 . . . . . 44 ALA N . 51016 1 141 . 1 . 1 45 45 ILE H H 1 8.186 0.003 . 1 . . . . . 45 ILE H . 51016 1 142 . 1 . 1 45 45 ILE CA C 13 61.454 0.007 . 1 . . . . . 45 ILE CA . 51016 1 143 . 1 . 1 45 45 ILE CB C 13 38.954 0.044 . 1 . . . . . 45 ILE CB . 51016 1 144 . 1 . 1 45 45 ILE N N 15 120.251 0.024 . 1 . . . . . 45 ILE N . 51016 1 145 . 1 . 1 46 46 THR H H 1 8.266 0.003 . 1 . . . . . 46 THR H . 51016 1 146 . 1 . 1 46 46 THR CA C 13 61.907 0.000 . 1 . . . . . 46 THR CA . 51016 1 147 . 1 . 1 46 46 THR CB C 13 70.122 0.000 . 1 . . . . . 46 THR CB . 51016 1 148 . 1 . 1 46 46 THR N N 15 118.430 0.048 . 1 . . . . . 46 THR N . 51016 1 149 . 1 . 1 47 47 CYS CA C 13 56.755 0.000 . 1 . . . . . 47 CYS CA . 51016 1 150 . 1 . 1 47 47 CYS CB C 13 33.254 0.000 . 1 . . . . . 47 CYS CB . 51016 1 151 . 1 . 1 48 48 SER H H 1 8.442 0.002 . 1 . . . . . 48 SER H . 51016 1 152 . 1 . 1 48 48 SER CA C 13 58.491 0.000 . 1 . . . . . 48 SER CA . 51016 1 153 . 1 . 1 48 48 SER CB C 13 64.121 0.083 . 1 . . . . . 48 SER CB . 51016 1 154 . 1 . 1 48 48 SER N N 15 117.137 0.057 . 1 . . . . . 48 SER N . 51016 1 155 . 1 . 1 49 49 ASN H H 1 8.125 0.000 . 1 . . . . . 49 ASN H . 51016 1 156 . 1 . 1 49 49 ASN CA C 13 55.112 0.000 . 1 . . . . . 49 ASN CA . 51016 1 157 . 1 . 1 49 49 ASN CB C 13 40.900 0.000 . 1 . . . . . 49 ASN CB . 51016 1 158 . 1 . 1 49 49 ASN N N 15 125.718 0.017 . 1 . . . . . 49 ASN N . 51016 1 159 . 1 . 1 51 51 HIS H H 1 8.255 0.002 . 1 . . . . . 51 HIS H . 51016 1 160 . 1 . 1 51 51 HIS CA C 13 56.261 0.012 . 1 . . . . . 51 HIS CA . 51016 1 161 . 1 . 1 51 51 HIS CB C 13 30.843 0.059 . 1 . . . . . 51 HIS CB . 51016 1 162 . 1 . 1 51 51 HIS N N 15 120.447 0.007 . 1 . . . . . 51 HIS N . 51016 1 163 . 1 . 1 52 52 GLY H H 1 8.278 0.074 . 1 . . . . . 52 GLY H . 51016 1 164 . 1 . 1 52 52 GLY CA C 13 44.356 0.543 . 1 . . . . . 52 GLY CA . 51016 1 165 . 1 . 1 52 52 GLY N N 15 109.581 0.130 . 1 . . . . . 52 GLY N . 51016 1 166 . 1 . 1 53 53 PRO CA C 13 63.510 0.000 . 1 . . . . . 53 PRO CA . 51016 1 167 . 1 . 1 53 53 PRO CB C 13 32.129 0.000 . 1 . . . . . 53 PRO CB . 51016 1 168 . 1 . 1 54 54 TYR H H 1 8.330 0.002 . 1 . . . . . 54 TYR H . 51016 1 169 . 1 . 1 54 54 TYR CA C 13 57.990 0.033 . 1 . . . . . 54 TYR CA . 51016 1 170 . 1 . 1 54 54 TYR CB C 13 38.820 0.011 . 1 . . . . . 54 TYR CB . 51016 1 171 . 1 . 1 54 54 TYR N N 15 120.150 0.005 . 1 . . . . . 54 TYR N . 51016 1 172 . 1 . 1 55 55 ASP H H 1 8.069 0.003 . 1 . . . . . 55 ASP H . 51016 1 173 . 1 . 1 55 55 ASP CA C 13 54.046 0.006 . 1 . . . . . 55 ASP CA . 51016 1 174 . 1 . 1 55 55 ASP CB C 13 41.654 0.009 . 1 . . . . . 55 ASP CB . 51016 1 175 . 1 . 1 55 55 ASP N N 15 122.544 0.030 . 1 . . . . . 55 ASP N . 51016 1 176 . 1 . 1 56 56 SER H H 1 8.293 0.004 . 1 . . . . . 56 SER H . 51016 1 177 . 1 . 1 56 56 SER CA C 13 59.088 0.113 . 1 . . . . . 56 SER CA . 51016 1 178 . 1 . 1 56 56 SER CB C 13 63.750 0.044 . 1 . . . . . 56 SER CB . 51016 1 179 . 1 . 1 56 56 SER N N 15 117.028 0.026 . 1 . . . . . 56 SER N . 51016 1 180 . 1 . 1 57 57 ASN H H 1 8.448 0.003 . 1 . . . . . 57 ASN H . 51016 1 181 . 1 . 1 57 57 ASN CA C 13 53.621 0.011 . 1 . . . . . 57 ASN CA . 51016 1 182 . 1 . 1 57 57 ASN CB C 13 38.998 0.031 . 1 . . . . . 57 ASN CB . 51016 1 183 . 1 . 1 57 57 ASN N N 15 119.531 0.056 . 1 . . . . . 57 ASN N . 51016 1 184 . 1 . 1 58 58 GLN H H 1 7.965 0.005 . 1 . . . . . 58 GLN H . 51016 1 185 . 1 . 1 58 58 GLN CA C 13 53.878 0.000 . 1 . . . . . 58 GLN CA . 51016 1 186 . 1 . 1 58 58 GLN CB C 13 29.173 0.000 . 1 . . . . . 58 GLN CB . 51016 1 187 . 1 . 1 58 58 GLN N N 15 120.066 0.017 . 1 . . . . . 58 GLN N . 51016 1 188 . 1 . 1 59 59 PRO CA C 13 63.589 0.000 . 1 . . . . . 59 PRO CA . 51016 1 189 . 1 . 1 59 59 PRO CB C 13 32.159 0.000 . 1 . . . . . 59 PRO CB . 51016 1 190 . 1 . 1 60 60 HIS H H 1 8.340 0.002 . 1 . . . . . 60 HIS H . 51016 1 191 . 1 . 1 60 60 HIS CA C 13 56.418 0.015 . 1 . . . . . 60 HIS CA . 51016 1 192 . 1 . 1 60 60 HIS CB C 13 30.867 0.001 . 1 . . . . . 60 HIS CB . 51016 1 193 . 1 . 1 60 60 HIS N N 15 119.175 0.016 . 1 . . . . . 60 HIS N . 51016 1 194 . 1 . 1 61 61 LYS H H 1 8.158 0.001 . 1 . . . . . 61 LYS H . 51016 1 195 . 1 . 1 61 61 LYS CA C 13 56.433 0.000 . 1 . . . . . 61 LYS CA . 51016 1 196 . 1 . 1 61 61 LYS CB C 13 33.320 0.000 . 1 . . . . . 61 LYS CB . 51016 1 197 . 1 . 1 61 61 LYS N N 15 122.716 0.025 . 1 . . . . . 61 LYS N . 51016 1 198 . 1 . 1 62 62 LYS H H 1 8.452 0.003 . 1 . . . . . 62 LYS H . 51016 1 199 . 1 . 1 62 62 LYS CA C 13 56.527 0.017 . 1 . . . . . 62 LYS CA . 51016 1 200 . 1 . 1 62 62 LYS CB C 13 33.302 0.010 . 1 . . . . . 62 LYS CB . 51016 1 201 . 1 . 1 62 62 LYS N N 15 123.087 0.012 . 1 . . . . . 62 LYS N . 51016 1 202 . 1 . 1 63 63 THR H H 1 8.219 0.003 . 1 . . . . . 63 THR H . 51016 1 203 . 1 . 1 63 63 THR CA C 13 62.237 0.000 . 1 . . . . . 63 THR CA . 51016 1 204 . 1 . 1 63 63 THR CB C 13 70.092 0.050 . 1 . . . . . 63 THR CB . 51016 1 205 . 1 . 1 63 63 THR N N 15 116.594 0.056 . 1 . . . . . 63 THR N . 51016 1 206 . 1 . 1 64 64 LYS H H 1 8.373 0.001 . 1 . . . . . 64 LYS H . 51016 1 207 . 1 . 1 64 64 LYS CA C 13 56.532 0.008 . 1 . . . . . 64 LYS CA . 51016 1 208 . 1 . 1 64 64 LYS CB C 13 33.431 0.007 . 1 . . . . . 64 LYS CB . 51016 1 209 . 1 . 1 64 64 LYS N N 15 124.459 0.024 . 1 . . . . . 64 LYS N . 51016 1 210 . 1 . 1 65 65 ILE H H 1 8.284 0.000 . 1 . . . . . 65 ILE H . 51016 1 211 . 1 . 1 65 65 ILE CA C 13 61.205 0.016 . 1 . . . . . 65 ILE CA . 51016 1 212 . 1 . 1 65 65 ILE CB C 13 38.815 0.012 . 1 . . . . . 65 ILE CB . 51016 1 213 . 1 . 1 65 65 ILE N N 15 123.307 0.027 . 1 . . . . . 65 ILE N . 51016 1 214 . 1 . 1 66 66 THR H H 1 8.141 0.001 . 1 . . . . . 66 THR H . 51016 1 215 . 1 . 1 66 66 THR CA C 13 61.547 0.042 . 1 . . . . . 66 THR CA . 51016 1 216 . 1 . 1 66 66 THR CB C 13 70.196 0.001 . 1 . . . . . 66 THR CB . 51016 1 217 . 1 . 1 66 66 THR N N 15 118.675 0.036 . 1 . . . . . 66 THR N . 51016 1 218 . 1 . 1 67 67 PHE H H 1 8.366 0.004 . 1 . . . . . 67 PHE H . 51016 1 219 . 1 . 1 67 67 PHE CA C 13 57.974 0.003 . 1 . . . . . 67 PHE CA . 51016 1 220 . 1 . 1 67 67 PHE CB C 13 40.046 0.004 . 1 . . . . . 67 PHE CB . 51016 1 221 . 1 . 1 67 67 PHE N N 15 122.644 0.029 . 1 . . . . . 67 PHE N . 51016 1 222 . 1 . 1 68 68 GLU H H 1 8.364 0.005 . 1 . . . . . 68 GLU H . 51016 1 223 . 1 . 1 68 68 GLU CA C 13 56.694 0.000 . 1 . . . . . 68 GLU CA . 51016 1 224 . 1 . 1 68 68 GLU CB C 13 30.683 0.000 . 1 . . . . . 68 GLU CB . 51016 1 225 . 1 . 1 68 68 GLU N N 15 122.696 0.034 . 1 . . . . . 68 GLU N . 51016 1 226 . 1 . 1 69 69 GLU H H 1 8.442 0.001 . 1 . . . . . 69 GLU H . 51016 1 227 . 1 . 1 69 69 GLU CA C 13 56.952 0.053 . 1 . . . . . 69 GLU CA . 51016 1 228 . 1 . 1 69 69 GLU CB C 13 30.581 0.025 . 1 . . . . . 69 GLU CB . 51016 1 229 . 1 . 1 69 69 GLU N N 15 121.593 0.025 . 1 . . . . . 69 GLU N . 51016 1 230 . 1 . 1 70 70 ASP H H 1 8.397 0.001 . 1 . . . . . 70 ASP H . 51016 1 231 . 1 . 1 70 70 ASP CA C 13 54.694 0.003 . 1 . . . . . 70 ASP CA . 51016 1 232 . 1 . 1 70 70 ASP CB C 13 41.184 0.006 . 1 . . . . . 70 ASP CB . 51016 1 233 . 1 . 1 70 70 ASP N N 15 120.964 0.011 . 1 . . . . . 70 ASP N . 51016 1 234 . 1 . 1 71 71 LYS H H 1 8.144 0.002 . 1 . . . . . 71 LYS H . 51016 1 235 . 1 . 1 71 71 LYS CA C 13 56.326 0.013 . 1 . . . . . 71 LYS CA . 51016 1 236 . 1 . 1 71 71 LYS CB C 13 33.236 0.044 . 1 . . . . . 71 LYS CB . 51016 1 237 . 1 . 1 71 71 LYS N N 15 121.403 0.015 . 1 . . . . . 71 LYS N . 51016 1 238 . 1 . 1 72 72 VAL H H 1 8.164 0.003 . 1 . . . . . 72 VAL H . 51016 1 239 . 1 . 1 72 72 VAL CA C 13 62.539 0.006 . 1 . . . . . 72 VAL CA . 51016 1 240 . 1 . 1 72 72 VAL CB C 13 33.175 0.018 . 1 . . . . . 72 VAL CB . 51016 1 241 . 1 . 1 72 72 VAL N N 15 121.668 0.071 . 1 . . . . . 72 VAL N . 51016 1 242 . 1 . 1 73 73 ASP H H 1 8.473 0.002 . 1 . . . . . 73 ASP H . 51016 1 243 . 1 . 1 73 73 ASP CA C 13 54.310 0.001 . 1 . . . . . 73 ASP CA . 51016 1 244 . 1 . 1 73 73 ASP CB C 13 41.257 0.003 . 1 . . . . . 73 ASP CB . 51016 1 245 . 1 . 1 73 73 ASP N N 15 124.333 0.023 . 1 . . . . . 73 ASP N . 51016 1 246 . 1 . 1 74 74 SER H H 1 8.473 0.002 . 1 . . . . . 74 SER H . 51016 1 247 . 1 . 1 74 74 SER CA C 13 59.319 0.008 . 1 . . . . . 74 SER CA . 51016 1 248 . 1 . 1 74 74 SER CB C 13 63.760 0.070 . 1 . . . . . 74 SER CB . 51016 1 249 . 1 . 1 74 74 SER N N 15 118.262 0.023 . 1 . . . . . 74 SER N . 51016 1 250 . 1 . 1 75 75 THR H H 1 8.322 0.001 . 1 . . . . . 75 THR H . 51016 1 251 . 1 . 1 75 75 THR CA C 13 63.083 0.010 . 1 . . . . . 75 THR CA . 51016 1 252 . 1 . 1 75 75 THR CB C 13 69.657 0.003 . 1 . . . . . 75 THR CB . 51016 1 253 . 1 . 1 75 75 THR N N 15 115.274 0.030 . 1 . . . . . 75 THR N . 51016 1 254 . 1 . 1 76 76 LEU H H 1 7.911 0.003 . 1 . . . . . 76 LEU H . 51016 1 255 . 1 . 1 76 76 LEU CA C 13 55.421 0.003 . 1 . . . . . 76 LEU CA . 51016 1 256 . 1 . 1 76 76 LEU CB C 13 42.305 0.001 . 1 . . . . . 76 LEU CB . 51016 1 257 . 1 . 1 76 76 LEU N N 15 123.184 0.019 . 1 . . . . . 76 LEU N . 51016 1 258 . 1 . 1 77 77 ILE H H 1 7.980 0.001 . 1 . . . . . 77 ILE H . 51016 1 259 . 1 . 1 77 77 ILE CA C 13 61.698 0.006 . 1 . . . . . 77 ILE CA . 51016 1 260 . 1 . 1 77 77 ILE CB C 13 38.651 0.014 . 1 . . . . . 77 ILE CB . 51016 1 261 . 1 . 1 77 77 ILE N N 15 121.583 0.015 . 1 . . . . . 77 ILE N . 51016 1 262 . 1 . 1 78 78 GLY H H 1 8.471 0.002 . 1 . . . . . 78 GLY H . 51016 1 263 . 1 . 1 78 78 GLY CA C 13 45.494 0.005 . 1 . . . . . 78 GLY CA . 51016 1 264 . 1 . 1 78 78 GLY N N 15 112.762 0.022 . 1 . . . . . 78 GLY N . 51016 1 265 . 1 . 1 79 79 SER H H 1 8.197 0.001 . 1 . . . . . 79 SER H . 51016 1 266 . 1 . 1 79 79 SER CA C 13 58.633 0.001 . 1 . . . . . 79 SER CA . 51016 1 267 . 1 . 1 79 79 SER CB C 13 64.030 0.098 . 1 . . . . . 79 SER CB . 51016 1 268 . 1 . 1 79 79 SER N N 15 115.319 0.020 . 1 . . . . . 79 SER N . 51016 1 269 . 1 . 1 80 80 SER H H 1 8.343 0.001 . 1 . . . . . 80 SER H . 51016 1 270 . 1 . 1 80 80 SER CA C 13 58.635 0.000 . 1 . . . . . 80 SER CA . 51016 1 271 . 1 . 1 80 80 SER CB C 13 63.933 0.000 . 1 . . . . . 80 SER CB . 51016 1 272 . 1 . 1 80 80 SER N N 15 117.610 0.003 . 1 . . . . . 80 SER N . 51016 1 273 . 1 . 1 81 81 SER H H 1 8.457 0.001 . 1 . . . . . 81 SER H . 51016 1 274 . 1 . 1 81 81 SER CA C 13 58.785 0.086 . 1 . . . . . 81 SER CA . 51016 1 275 . 1 . 1 81 81 SER CB C 13 63.947 0.084 . 1 . . . . . 81 SER CB . 51016 1 276 . 1 . 1 81 81 SER N N 15 117.442 0.003 . 1 . . . . . 81 SER N . 51016 1 277 . 1 . 1 82 82 HIS H H 1 8.204 0.003 . 1 . . . . . 82 HIS H . 51016 1 278 . 1 . 1 82 82 HIS CA C 13 56.602 0.008 . 1 . . . . . 82 HIS CA . 51016 1 279 . 1 . 1 82 82 HIS CB C 13 30.886 0.007 . 1 . . . . . 82 HIS CB . 51016 1 280 . 1 . 1 82 82 HIS N N 15 121.282 0.020 . 1 . . . . . 82 HIS N . 51016 1 281 . 1 . 1 83 83 VAL H H 1 7.956 0.001 . 1 . . . . . 83 VAL H . 51016 1 282 . 1 . 1 83 83 VAL CA C 13 62.772 0.000 . 1 . . . . . 83 VAL CA . 51016 1 283 . 1 . 1 83 83 VAL CB C 13 32.824 0.003 . 1 . . . . . 83 VAL CB . 51016 1 284 . 1 . 1 83 83 VAL N N 15 121.498 0.034 . 1 . . . . . 83 VAL N . 51016 1 285 . 1 . 1 84 84 LEU H H 1 8.286 0.001 . 1 . . . . . 84 LEU H . 51016 1 286 . 1 . 1 84 84 LEU CA C 13 55.345 0.000 . 1 . . . . . 84 LEU CA . 51016 1 287 . 1 . 1 84 84 LEU CB C 13 42.431 0.000 . 1 . . . . . 84 LEU CB . 51016 1 288 . 1 . 1 84 84 LEU N N 15 125.443 0.011 . 1 . . . . . 84 LEU N . 51016 1 289 . 1 . 1 85 85 GLU H H 1 8.305 0.000 . 1 . . . . . 85 GLU H . 51016 1 290 . 1 . 1 85 85 GLU N N 15 121.332 0.000 . 1 . . . . . 85 GLU N . 51016 1 291 . 1 . 1 86 86 HIS H H 1 8.219 0.001 . 1 . . . . . 86 HIS H . 51016 1 292 . 1 . 1 86 86 HIS CA C 13 56.518 0.000 . 1 . . . . . 86 HIS CA . 51016 1 293 . 1 . 1 86 86 HIS CB C 13 30.960 0.000 . 1 . . . . . 86 HIS CB . 51016 1 294 . 1 . 1 86 86 HIS N N 15 119.764 0.010 . 1 . . . . . 86 HIS N . 51016 1 stop_ save_