data_51015 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51015 _Entry.Title ; Olduvai domain CON1 assignments at 25C ; _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' _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 51015 2 Aaron Issaian . . . . 51015 3 Morkos Henen . A. . . 51015 4 Beat Vogeli . R. . . 51015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 51015 '15N chemical shifts' 79 51015 '1H chemical shifts' 151 51015 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' 51015 1 . . 2022-02-18 2021-07-13 original author 'original release' 51015 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51016 'Olduvai domain CON1 assignments at 5C' 51015 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51015 _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. . . . 51015 1 2 Morkos Henen M. A. . . 51015 1 3 Alya Hussain A. . . . 51015 1 4 Aaron Issaian A. . . . 51015 1 5 James Sikela J. M. . . 51015 1 6 Kirk Hansen K. C. . . 51015 1 7 Beat Vogeli B. . . . 51015 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'IDP, NMR, olduvai' 51015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51015 _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 . . . 51015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51015 _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 . 51015 1 2 . ALA . 51015 1 3 . ALA . 51015 1 4 . ALA . 51015 1 5 . ALA . 51015 1 6 . SER . 51015 1 7 . SER . 51015 1 8 . ALA . 51015 1 9 . SER . 51015 1 10 . VAL . 51015 1 11 . GLN . 51015 1 12 . VAL . 51015 1 13 . GLU . 51015 1 14 . VAL . 51015 1 15 . ALA . 51015 1 16 . GLU . 51015 1 17 . LYS . 51015 1 18 . VAL . 51015 1 19 . GLN . 51015 1 20 . LYS . 51015 1 21 . SER . 51015 1 22 . SER . 51015 1 23 . ALA . 51015 1 24 . PRO . 51015 1 25 . ARG . 51015 1 26 . GLU . 51015 1 27 . MET . 51015 1 28 . GLN . 51015 1 29 . LYS . 51015 1 30 . ALA . 51015 1 31 . GLU . 51015 1 32 . GLU . 51015 1 33 . LYS . 51015 1 34 . GLU . 51015 1 35 . VAL . 51015 1 36 . PRO . 51015 1 37 . GLU . 51015 1 38 . ASP . 51015 1 39 . SER . 51015 1 40 . LEU . 51015 1 41 . GLU . 51015 1 42 . GLU . 51015 1 43 . CYS . 51015 1 44 . ALA . 51015 1 45 . ILE . 51015 1 46 . THR . 51015 1 47 . CYS . 51015 1 48 . SER . 51015 1 49 . ASN . 51015 1 50 . SER . 51015 1 51 . HIS . 51015 1 52 . GLY . 51015 1 53 . PRO . 51015 1 54 . TYR . 51015 1 55 . ASP . 51015 1 56 . SER . 51015 1 57 . ASN . 51015 1 58 . GLN . 51015 1 59 . PRO . 51015 1 60 . HIS . 51015 1 61 . LYS . 51015 1 62 . LYS . 51015 1 63 . THR . 51015 1 64 . LYS . 51015 1 65 . ILE . 51015 1 66 . THR . 51015 1 67 . PHE . 51015 1 68 . GLU . 51015 1 69 . GLU . 51015 1 70 . ASP . 51015 1 71 . LYS . 51015 1 72 . VAL . 51015 1 73 . ASP . 51015 1 74 . SER . 51015 1 75 . THR . 51015 1 76 . LEU . 51015 1 77 . ILE . 51015 1 78 . GLY . 51015 1 79 . SER . 51015 1 80 . SER . 51015 1 81 . SER . 51015 1 82 . HIS . 51015 1 83 . VAL . 51015 1 84 . LEU . 51015 1 85 . GLU . 51015 1 86 . HIS . 51015 1 87 . HIS . 51015 1 88 . HIS . 51015 1 89 . HIS . 51015 1 90 . HIS . 51015 1 91 . HIS . 51015 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 51015 1 . ALA 2 2 51015 1 . ALA 3 3 51015 1 . ALA 4 4 51015 1 . ALA 5 5 51015 1 . SER 6 6 51015 1 . SER 7 7 51015 1 . ALA 8 8 51015 1 . SER 9 9 51015 1 . VAL 10 10 51015 1 . GLN 11 11 51015 1 . VAL 12 12 51015 1 . GLU 13 13 51015 1 . VAL 14 14 51015 1 . ALA 15 15 51015 1 . GLU 16 16 51015 1 . LYS 17 17 51015 1 . VAL 18 18 51015 1 . GLN 19 19 51015 1 . LYS 20 20 51015 1 . SER 21 21 51015 1 . SER 22 22 51015 1 . ALA 23 23 51015 1 . PRO 24 24 51015 1 . ARG 25 25 51015 1 . GLU 26 26 51015 1 . MET 27 27 51015 1 . GLN 28 28 51015 1 . LYS 29 29 51015 1 . ALA 30 30 51015 1 . GLU 31 31 51015 1 . GLU 32 32 51015 1 . LYS 33 33 51015 1 . GLU 34 34 51015 1 . VAL 35 35 51015 1 . PRO 36 36 51015 1 . GLU 37 37 51015 1 . ASP 38 38 51015 1 . SER 39 39 51015 1 . LEU 40 40 51015 1 . GLU 41 41 51015 1 . GLU 42 42 51015 1 . CYS 43 43 51015 1 . ALA 44 44 51015 1 . ILE 45 45 51015 1 . THR 46 46 51015 1 . CYS 47 47 51015 1 . SER 48 48 51015 1 . ASN 49 49 51015 1 . SER 50 50 51015 1 . HIS 51 51 51015 1 . GLY 52 52 51015 1 . PRO 53 53 51015 1 . TYR 54 54 51015 1 . ASP 55 55 51015 1 . SER 56 56 51015 1 . ASN 57 57 51015 1 . GLN 58 58 51015 1 . PRO 59 59 51015 1 . HIS 60 60 51015 1 . LYS 61 61 51015 1 . LYS 62 62 51015 1 . THR 63 63 51015 1 . LYS 64 64 51015 1 . ILE 65 65 51015 1 . THR 66 66 51015 1 . PHE 67 67 51015 1 . GLU 68 68 51015 1 . GLU 69 69 51015 1 . ASP 70 70 51015 1 . LYS 71 71 51015 1 . VAL 72 72 51015 1 . ASP 73 73 51015 1 . SER 74 74 51015 1 . THR 75 75 51015 1 . LEU 76 76 51015 1 . ILE 77 77 51015 1 . GLY 78 78 51015 1 . SER 79 79 51015 1 . SER 80 80 51015 1 . SER 81 81 51015 1 . HIS 82 82 51015 1 . VAL 83 83 51015 1 . LEU 84 84 51015 1 . GLU 85 85 51015 1 . HIS 86 86 51015 1 . HIS 87 87 51015 1 . HIS 88 88 51015 1 . HIS 89 89 51015 1 . HIS 90 90 51015 1 . HIS 91 91 51015 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 51015 _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 . 51015 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 51015 _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' . . . 51015 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51015 _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 . . . . 51015 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51015 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51015 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 51015 _Sample_condition_list.ID 1 _Sample_condition_list.Name '25C 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 51015 1 pH 6.5 . pH 51015 1 pressure 1 . atm 51015 1 temperature 298 . K 51015 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51015 _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' . 51015 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51015 _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 . 51015 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51015 _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' . 51015 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 51015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 with Cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51015 _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 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 1 6 '3D HA(CA)CON' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 1 7 '3D iHACANCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 1 8 '3D HACA(CON)CAHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 1 9 '3D HACACON' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51015 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 51015 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CON1 shifts 25C' _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 . . . . . 51015 1 H 1 water protons . . . . ppm 4.68 internal direct 1 . . . . . 51015 1 N 15 na nitrogen . . . . ppm 0 na direct 1 . . . . . 51015 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 51015 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CON1 assigned shifts 25C' _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' . . . 51015 1 2 '3D CBCA(CO)NH' . . . 51015 1 3 '3D HNCO' . . . 51015 1 4 '3D HN(CA)CO' . . . 51015 1 5 '3D HNCACB' . . . 51015 1 8 '3D HACA(CON)CAHA' . . . 51015 1 9 '3D HACACON' . . . 51015 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 . . 51015 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 HA H 1 4.330 0.000 . 1 . . . . . 5 ALA HA . 51015 1 2 . 1 . 1 5 5 ALA C C 13 178.002 0.006 . 1 . . . . . 5 ALA C . 51015 1 3 . 1 . 1 6 6 SER H H 1 8.311 0.000 . 1 . . . . . 6 SER H . 51015 1 4 . 1 . 1 6 6 SER HA H 1 4.473 0.003 . 1 . . . . . 6 SER HA . 51015 1 5 . 1 . 1 6 6 SER C C 13 174.858 0.001 . 1 . . . . . 6 SER C . 51015 1 6 . 1 . 1 6 6 SER N N 15 114.887 0.009 . 1 . . . . . 6 SER N . 51015 1 7 . 1 . 1 7 7 SER HA H 1 4.472 0.001 . 1 . . . . . 7 SER HA . 51015 1 8 . 1 . 1 7 7 SER C C 13 174.330 0.016 . 1 . . . . . 7 SER C . 51015 1 9 . 1 . 1 7 7 SER CA C 13 58.403 0.000 . 1 . . . . . 7 SER CA . 51015 1 10 . 1 . 1 7 7 SER CB C 13 63.804 0.000 . 1 . . . . . 7 SER CB . 51015 1 11 . 1 . 1 7 7 SER N N 15 117.805 0.000 . 1 . . . . . 7 SER N . 51015 1 12 . 1 . 1 8 8 ALA H H 1 8.272 0.006 . 1 . . . . . 8 ALA H . 51015 1 13 . 1 . 1 8 8 ALA HA H 1 4.364 0.003 . 1 . . . . . 8 ALA HA . 51015 1 14 . 1 . 1 8 8 ALA C C 13 177.788 0.012 . 1 . . . . . 8 ALA C . 51015 1 15 . 1 . 1 8 8 ALA CA C 13 52.895 0.019 . 1 . . . . . 8 ALA CA . 51015 1 16 . 1 . 1 8 8 ALA CB C 13 19.150 0.050 . 1 . . . . . 8 ALA CB . 51015 1 17 . 1 . 1 8 8 ALA N N 15 125.695 0.087 . 1 . . . . . 8 ALA N . 51015 1 18 . 1 . 1 9 9 SER H H 1 8.221 0.003 . 1 . . . . . 9 SER H . 51015 1 19 . 1 . 1 9 9 SER HA H 1 4.459 0.006 . 1 . . . . . 9 SER HA . 51015 1 20 . 1 . 1 9 9 SER C C 13 174.515 0.007 . 1 . . . . . 9 SER C . 51015 1 21 . 1 . 1 9 9 SER CA C 13 58.644 0.071 . 1 . . . . . 9 SER CA . 51015 1 22 . 1 . 1 9 9 SER CB C 13 63.862 0.006 . 1 . . . . . 9 SER CB . 51015 1 23 . 1 . 1 9 9 SER N N 15 115.011 0.046 . 1 . . . . . 9 SER N . 51015 1 24 . 1 . 1 10 10 VAL H H 1 8.052 0.002 . 1 . . . . . 10 VAL H . 51015 1 25 . 1 . 1 10 10 VAL HA H 1 4.146 0.002 . 1 . . . . . 10 VAL HA . 51015 1 26 . 1 . 1 10 10 VAL C C 13 175.950 0.009 . 1 . . . . . 10 VAL C . 51015 1 27 . 1 . 1 10 10 VAL CA C 13 62.356 0.000 . 1 . . . . . 10 VAL CA . 51015 1 28 . 1 . 1 10 10 VAL CB C 13 32.922 0.000 . 1 . . . . . 10 VAL CB . 51015 1 29 . 1 . 1 10 10 VAL N N 15 121.640 0.049 . 1 . . . . . 10 VAL N . 51015 1 30 . 1 . 1 11 11 GLN H H 1 8.421 0.002 . 1 . . . . . 11 GLN H . 51015 1 31 . 1 . 1 11 11 GLN HA H 1 4.383 0.002 . 1 . . . . . 11 GLN HA . 51015 1 32 . 1 . 1 11 11 GLN C C 13 175.800 0.013 . 1 . . . . . 11 GLN C . 51015 1 33 . 1 . 1 11 11 GLN CA C 13 55.750 0.012 . 1 . . . . . 11 GLN CA . 51015 1 34 . 1 . 1 11 11 GLN CB C 13 29.541 0.026 . 1 . . . . . 11 GLN CB . 51015 1 35 . 1 . 1 11 11 GLN N N 15 124.433 0.026 . 1 . . . . . 11 GLN N . 51015 1 36 . 1 . 1 12 12 VAL H H 1 8.192 0.002 . 1 . . . . . 12 VAL H . 51015 1 37 . 1 . 1 12 12 VAL HA H 1 4.098 0.002 . 1 . . . . . 12 VAL HA . 51015 1 38 . 1 . 1 12 12 VAL C C 13 175.978 0.014 . 1 . . . . . 12 VAL C . 51015 1 39 . 1 . 1 12 12 VAL CA C 13 62.592 0.007 . 1 . . . . . 12 VAL CA . 51015 1 40 . 1 . 1 12 12 VAL CB C 13 32.875 0.051 . 1 . . . . . 12 VAL CB . 51015 1 41 . 1 . 1 12 12 VAL N N 15 122.136 0.043 . 1 . . . . . 12 VAL N . 51015 1 42 . 1 . 1 13 13 GLU H H 1 8.492 0.002 . 1 . . . . . 13 GLU H . 51015 1 43 . 1 . 1 13 13 GLU HA H 1 4.331 0.003 . 1 . . . . . 13 GLU HA . 51015 1 44 . 1 . 1 13 13 GLU C C 13 176.407 0.006 . 1 . . . . . 13 GLU C . 51015 1 45 . 1 . 1 13 13 GLU CA C 13 56.643 0.040 . 1 . . . . . 13 GLU CA . 51015 1 46 . 1 . 1 13 13 GLU CB C 13 30.302 0.043 . 1 . . . . . 13 GLU CB . 51015 1 47 . 1 . 1 13 13 GLU N N 15 124.844 0.014 . 1 . . . . . 13 GLU N . 51015 1 48 . 1 . 1 14 14 VAL H H 1 8.238 0.001 . 1 . . . . . 14 VAL H . 51015 1 49 . 1 . 1 14 14 VAL HA H 1 4.078 0.002 . 1 . . . . . 14 VAL HA . 51015 1 50 . 1 . 1 14 14 VAL C C 13 175.892 0.015 . 1 . . . . . 14 VAL C . 51015 1 51 . 1 . 1 14 14 VAL CA C 13 62.462 0.014 . 1 . . . . . 14 VAL CA . 51015 1 52 . 1 . 1 14 14 VAL CB C 13 32.912 0.029 . 1 . . . . . 14 VAL CB . 51015 1 53 . 1 . 1 14 14 VAL N N 15 121.963 0.027 . 1 . . . . . 14 VAL N . 51015 1 54 . 1 . 1 15 15 ALA H H 1 8.355 0.002 . 1 . . . . . 15 ALA H . 51015 1 55 . 1 . 1 15 15 ALA HA H 1 4.299 0.003 . 1 . . . . . 15 ALA HA . 51015 1 56 . 1 . 1 15 15 ALA C C 13 177.768 0.008 . 1 . . . . . 15 ALA C . 51015 1 57 . 1 . 1 15 15 ALA CA C 13 52.704 0.033 . 1 . . . . . 15 ALA CA . 51015 1 58 . 1 . 1 15 15 ALA CB C 13 19.227 0.001 . 1 . . . . . 15 ALA CB . 51015 1 59 . 1 . 1 15 15 ALA N N 15 127.793 0.031 . 1 . . . . . 15 ALA N . 51015 1 60 . 1 . 1 16 16 GLU H H 1 8.453 0.001 . 1 . . . . . 16 GLU H . 51015 1 61 . 1 . 1 16 16 GLU HA H 1 4.247 0.007 . 1 . . . . . 16 GLU HA . 51015 1 62 . 1 . 1 16 16 GLU C C 13 176.494 0.021 . 1 . . . . . 16 GLU C . 51015 1 63 . 1 . 1 16 16 GLU CA C 13 56.712 0.000 . 1 . . . . . 16 GLU CA . 51015 1 64 . 1 . 1 16 16 GLU CB C 13 30.366 0.023 . 1 . . . . . 16 GLU CB . 51015 1 65 . 1 . 1 16 16 GLU N N 15 120.144 0.037 . 1 . . . . . 16 GLU N . 51015 1 66 . 1 . 1 17 17 LYS H H 1 8.320 0.002 . 1 . . . . . 17 LYS H . 51015 1 67 . 1 . 1 17 17 LYS HA H 1 4.305 0.002 . 1 . . . . . 17 LYS HA . 51015 1 68 . 1 . 1 17 17 LYS C C 13 176.590 0.012 . 1 . . . . . 17 LYS C . 51015 1 69 . 1 . 1 17 17 LYS CA C 13 56.688 0.000 . 1 . . . . . 17 LYS CA . 51015 1 70 . 1 . 1 17 17 LYS CB C 13 32.955 0.013 . 1 . . . . . 17 LYS CB . 51015 1 71 . 1 . 1 17 17 LYS N N 15 122.485 0.056 . 1 . . . . . 17 LYS N . 51015 1 72 . 1 . 1 18 18 VAL H H 1 8.110 0.000 . 1 . . . . . 18 VAL H . 51015 1 73 . 1 . 1 18 18 VAL HA H 1 4.067 0.000 . 1 . . . . . 18 VAL HA . 51015 1 74 . 1 . 1 18 18 VAL C C 13 176.160 0.009 . 1 . . . . . 18 VAL C . 51015 1 75 . 1 . 1 18 18 VAL CA C 13 62.625 0.002 . 1 . . . . . 18 VAL CA . 51015 1 76 . 1 . 1 18 18 VAL CB C 13 32.914 0.025 . 1 . . . . . 18 VAL CB . 51015 1 77 . 1 . 1 18 18 VAL N N 15 121.613 0.046 . 1 . . . . . 18 VAL N . 51015 1 78 . 1 . 1 19 19 GLN H H 1 8.478 0.002 . 1 . . . . . 19 GLN H . 51015 1 79 . 1 . 1 19 19 GLN HA H 1 4.352 0.002 . 1 . . . . . 19 GLN HA . 51015 1 80 . 1 . 1 19 19 GLN C C 13 175.880 0.044 . 1 . . . . . 19 GLN C . 51015 1 81 . 1 . 1 19 19 GLN CA C 13 55.784 0.043 . 1 . . . . . 19 GLN CA . 51015 1 82 . 1 . 1 19 19 GLN CB C 13 29.519 0.000 . 1 . . . . . 19 GLN CB . 51015 1 83 . 1 . 1 19 19 GLN N N 15 124.662 0.061 . 1 . . . . . 19 GLN N . 51015 1 84 . 1 . 1 20 20 LYS H H 1 8.456 0.060 . 1 . . . . . 20 LYS H . 51015 1 85 . 1 . 1 20 20 LYS HA H 1 4.287 0.001 . 1 . . . . . 20 LYS HA . 51015 1 86 . 1 . 1 20 20 LYS C C 13 176.308 0.017 . 1 . . . . . 20 LYS C . 51015 1 87 . 1 . 1 20 20 LYS CA C 13 56.378 0.000 . 1 . . . . . 20 LYS CA . 51015 1 88 . 1 . 1 20 20 LYS CB C 13 33.301 0.000 . 1 . . . . . 20 LYS CB . 51015 1 89 . 1 . 1 20 20 LYS N N 15 123.389 0.078 . 1 . . . . . 20 LYS N . 51015 1 90 . 1 . 1 21 21 SER HA H 1 4.190 0.000 . 1 . . . . . 21 SER HA . 51015 1 91 . 1 . 1 21 21 SER C C 13 174.558 0.028 . 1 . . . . . 21 SER C . 51015 1 92 . 1 . 1 22 22 SER H H 1 8.394 0.000 . 1 . . . . . 22 SER H . 51015 1 93 . 1 . 1 22 22 SER HA H 1 4.490 0.002 . 1 . . . . . 22 SER HA . 51015 1 94 . 1 . 1 22 22 SER C C 13 173.722 0.013 . 1 . . . . . 22 SER C . 51015 1 95 . 1 . 1 22 22 SER CA C 13 57.964 0.000 . 1 . . . . . 22 SER CA . 51015 1 96 . 1 . 1 22 22 SER N N 15 118.080 0.004 . 1 . . . . . 22 SER N . 51015 1 97 . 1 . 1 23 23 ALA H H 1 8.250 0.002 . 1 . . . . . 23 ALA H . 51015 1 98 . 1 . 1 23 23 ALA HA H 1 4.606 0.002 . 1 . . . . . 23 ALA HA . 51015 1 99 . 1 . 1 23 23 ALA C C 13 175.409 0.011 . 1 . . . . . 23 ALA C . 51015 1 100 . 1 . 1 23 23 ALA CA C 13 50.769 0.001 . 1 . . . . . 23 ALA CA . 51015 1 101 . 1 . 1 23 23 ALA CB C 13 18.260 0.000 . 1 . . . . . 23 ALA CB . 51015 1 102 . 1 . 1 23 23 ALA N N 15 127.031 0.010 . 1 . . . . . 23 ALA N . 51015 1 103 . 1 . 1 24 24 PRO HA H 1 4.415 0.004 . 1 . . . . . 24 PRO HA . 51015 1 104 . 1 . 1 24 24 PRO C C 13 177.080 0.014 . 1 . . . . . 24 PRO C . 51015 1 105 . 1 . 1 24 24 PRO CA C 13 63.207 0.000 . 1 . . . . . 24 PRO CA . 51015 1 106 . 1 . 1 24 24 PRO CB C 13 31.996 0.000 . 1 . . . . . 24 PRO CB . 51015 1 107 . 1 . 1 24 24 PRO N N 15 107.998 0.020 . 1 . . . . . 24 PRO N . 51015 1 108 . 1 . 1 25 25 ARG H H 1 8.449 0.002 . 1 . . . . . 25 ARG H . 51015 1 109 . 1 . 1 25 25 ARG HA H 1 4.271 0.001 . 1 . . . . . 25 ARG HA . 51015 1 110 . 1 . 1 25 25 ARG C C 13 176.499 0.010 . 1 . . . . . 25 ARG C . 51015 1 111 . 1 . 1 25 25 ARG CA C 13 56.390 0.000 . 1 . . . . . 25 ARG CA . 51015 1 112 . 1 . 1 25 25 ARG CB C 13 30.774 0.000 . 1 . . . . . 25 ARG CB . 51015 1 113 . 1 . 1 25 25 ARG N N 15 121.407 0.036 . 1 . . . . . 25 ARG N . 51015 1 114 . 1 . 1 26 26 GLU H H 1 8.467 0.047 . 1 . . . . . 26 GLU H . 51015 1 115 . 1 . 1 26 26 GLU C C 13 176.498 0.000 . 1 . . . . . 26 GLU C . 51015 1 116 . 1 . 1 26 26 GLU CA C 13 56.658 0.082 . 1 . . . . . 26 GLU CA . 51015 1 117 . 1 . 1 26 26 GLU CB C 13 30.210 0.053 . 1 . . . . . 26 GLU CB . 51015 1 118 . 1 . 1 26 26 GLU N N 15 121.543 0.227 . 1 . . . . . 26 GLU N . 51015 1 119 . 1 . 1 27 27 MET H H 1 8.380 0.002 . 1 . . . . . 27 MET H . 51015 1 120 . 1 . 1 27 27 MET HA H 1 4.458 0.001 . 1 . . . . . 27 MET HA . 51015 1 121 . 1 . 1 27 27 MET C C 13 176.161 0.012 . 1 . . . . . 27 MET C . 51015 1 122 . 1 . 1 27 27 MET CA C 13 55.465 0.029 . 1 . . . . . 27 MET CA . 51015 1 123 . 1 . 1 27 27 MET CB C 13 32.968 0.052 . 1 . . . . . 27 MET CB . 51015 1 124 . 1 . 1 27 27 MET N N 15 121.475 0.023 . 1 . . . . . 27 MET N . 51015 1 125 . 1 . 1 28 28 GLN H H 1 8.383 0.001 . 1 . . . . . 28 GLN H . 51015 1 126 . 1 . 1 28 28 GLN HA H 1 4.315 0.003 . 1 . . . . . 28 GLN HA . 51015 1 127 . 1 . 1 28 28 GLN C C 13 175.846 0.028 . 1 . . . . . 28 GLN C . 51015 1 128 . 1 . 1 28 28 GLN CA C 13 55.702 0.000 . 1 . . . . . 28 GLN CA . 51015 1 129 . 1 . 1 28 28 GLN CB C 13 29.519 0.026 . 1 . . . . . 28 GLN CB . 51015 1 130 . 1 . 1 28 28 GLN N N 15 121.832 0.050 . 1 . . . . . 28 GLN N . 51015 1 131 . 1 . 1 29 29 LYS H H 1 8.409 0.018 . 1 . . . . . 29 LYS H . 51015 1 132 . 1 . 1 29 29 LYS HA H 1 4.292 0.000 . 1 . . . . . 29 LYS HA . 51015 1 133 . 1 . 1 29 29 LYS C C 13 176.323 0.017 . 1 . . . . . 29 LYS C . 51015 1 134 . 1 . 1 29 29 LYS CA C 13 56.379 0.002 . 1 . . . . . 29 LYS CA . 51015 1 135 . 1 . 1 29 29 LYS CB C 13 33.204 0.001 . 1 . . . . . 29 LYS CB . 51015 1 136 . 1 . 1 29 29 LYS N N 15 123.352 0.082 . 1 . . . . . 29 LYS N . 51015 1 137 . 1 . 1 30 30 ALA H H 1 8.410 0.001 . 1 . . . . . 30 ALA H . 51015 1 138 . 1 . 1 30 30 ALA HA H 1 4.298 0.007 . 1 . . . . . 30 ALA HA . 51015 1 139 . 1 . 1 30 30 ALA C C 13 177.770 0.005 . 1 . . . . . 30 ALA C . 51015 1 140 . 1 . 1 30 30 ALA CA C 13 52.702 0.004 . 1 . . . . . 30 ALA CA . 51015 1 141 . 1 . 1 30 30 ALA CB C 13 19.206 0.018 . 1 . . . . . 30 ALA CB . 51015 1 142 . 1 . 1 30 30 ALA N N 15 125.947 0.006 . 1 . . . . . 30 ALA N . 51015 1 143 . 1 . 1 31 31 GLU H H 1 8.354 0.002 . 1 . . . . . 31 GLU H . 51015 1 144 . 1 . 1 31 31 GLU HA H 1 4.229 0.003 . 1 . . . . . 31 GLU HA . 51015 1 145 . 1 . 1 31 31 GLU C C 13 176.507 0.021 . 1 . . . . . 31 GLU C . 51015 1 146 . 1 . 1 31 31 GLU CA C 13 57.005 0.000 . 1 . . . . . 31 GLU CA . 51015 1 147 . 1 . 1 31 31 GLU CB C 13 30.487 0.106 . 1 . . . . . 31 GLU CB . 51015 1 148 . 1 . 1 31 31 GLU N N 15 120.364 0.040 . 1 . . . . . 31 GLU N . 51015 1 149 . 1 . 1 32 32 GLU H H 1 8.380 0.001 . 1 . . . . . 32 GLU H . 51015 1 150 . 1 . 1 32 32 GLU HA H 1 4.285 0.001 . 1 . . . . . 32 GLU HA . 51015 1 151 . 1 . 1 32 32 GLU C C 13 176.230 0.020 . 1 . . . . . 32 GLU C . 51015 1 152 . 1 . 1 32 32 GLU CB C 13 30.381 0.000 . 1 . . . . . 32 GLU CB . 51015 1 153 . 1 . 1 32 32 GLU N N 15 122.394 0.020 . 1 . . . . . 32 GLU N . 51015 1 154 . 1 . 1 33 33 LYS H H 1 8.284 0.003 . 1 . . . . . 33 LYS H . 51015 1 155 . 1 . 1 33 33 LYS C C 13 176.266 0.011 . 1 . . . . . 33 LYS C . 51015 1 156 . 1 . 1 33 33 LYS CA C 13 56.052 0.087 . 1 . . . . . 33 LYS CA . 51015 1 157 . 1 . 1 33 33 LYS CB C 13 33.241 0.017 . 1 . . . . . 33 LYS CB . 51015 1 158 . 1 . 1 33 33 LYS N N 15 122.468 0.063 . 1 . . . . . 33 LYS N . 51015 1 159 . 1 . 1 34 34 GLU H H 1 8.458 0.001 . 1 . . . . . 34 GLU H . 51015 1 160 . 1 . 1 34 34 GLU HA H 1 4.291 0.008 . 1 . . . . . 34 GLU HA . 51015 1 161 . 1 . 1 34 34 GLU C C 13 176.140 0.004 . 1 . . . . . 34 GLU C . 51015 1 162 . 1 . 1 34 34 GLU CA C 13 56.656 0.030 . 1 . . . . . 34 GLU CA . 51015 1 163 . 1 . 1 34 34 GLU CB C 13 30.367 0.043 . 1 . . . . . 34 GLU CB . 51015 1 164 . 1 . 1 34 34 GLU N N 15 122.685 0.017 . 1 . . . . . 34 GLU N . 51015 1 165 . 1 . 1 35 35 VAL H H 1 8.277 0.004 . 1 . . . . . 35 VAL H . 51015 1 166 . 1 . 1 35 35 VAL HA H 1 4.441 0.006 . 1 . . . . . 35 VAL HA . 51015 1 167 . 1 . 1 35 35 VAL C C 13 174.401 0.005 . 1 . . . . . 35 VAL C . 51015 1 168 . 1 . 1 35 35 VAL CA C 13 59.518 0.000 . 1 . . . . . 35 VAL CA . 51015 1 169 . 1 . 1 35 35 VAL CB C 13 32.855 0.000 . 1 . . . . . 35 VAL CB . 51015 1 170 . 1 . 1 35 35 VAL N N 15 123.009 0.042 . 1 . . . . . 35 VAL N . 51015 1 171 . 1 . 1 36 36 PRO HA H 1 4.413 0.003 . 1 . . . . . 36 PRO HA . 51015 1 172 . 1 . 1 36 36 PRO C C 13 177.141 0.018 . 1 . . . . . 36 PRO C . 51015 1 173 . 1 . 1 36 36 PRO CA C 13 63.158 0.000 . 1 . . . . . 36 PRO CA . 51015 1 174 . 1 . 1 36 36 PRO CB C 13 32.189 0.001 . 1 . . . . . 36 PRO CB . 51015 1 175 . 1 . 1 36 36 PRO N N 15 111.304 0.003 . 1 . . . . . 36 PRO N . 51015 1 176 . 1 . 1 37 37 GLU H H 1 8.609 0.004 . 1 . . . . . 37 GLU H . 51015 1 177 . 1 . 1 37 37 GLU HA H 1 4.214 0.000 . 1 . . . . . 37 GLU HA . 51015 1 178 . 1 . 1 37 37 GLU C C 13 176.455 0.007 . 1 . . . . . 37 GLU C . 51015 1 179 . 1 . 1 37 37 GLU CA C 13 57.028 0.004 . 1 . . . . . 37 GLU CA . 51015 1 180 . 1 . 1 37 37 GLU CB C 13 30.385 0.000 . 1 . . . . . 37 GLU CB . 51015 1 181 . 1 . 1 37 37 GLU N N 15 121.514 0.079 . 1 . . . . . 37 GLU N . 51015 1 182 . 1 . 1 38 38 ASP H H 1 8.362 0.001 . 1 . . . . . 38 ASP H . 51015 1 183 . 1 . 1 38 38 ASP HA H 1 4.611 0.001 . 1 . . . . . 38 ASP HA . 51015 1 184 . 1 . 1 38 38 ASP C C 13 176.294 0.009 . 1 . . . . . 38 ASP C . 51015 1 185 . 1 . 1 38 38 ASP CA C 13 54.507 0.015 . 1 . . . . . 38 ASP CA . 51015 1 186 . 1 . 1 38 38 ASP CB C 13 41.096 0.007 . 1 . . . . . 38 ASP CB . 51015 1 187 . 1 . 1 38 38 ASP N N 15 120.979 0.043 . 1 . . . . . 38 ASP N . 51015 1 188 . 1 . 1 39 39 SER H H 1 8.216 0.001 . 1 . . . . . 39 SER H . 51015 1 189 . 1 . 1 39 39 SER HA H 1 4.445 0.000 . 1 . . . . . 39 SER HA . 51015 1 190 . 1 . 1 39 39 SER C C 13 174.593 0.016 . 1 . . . . . 39 SER C . 51015 1 191 . 1 . 1 39 39 SER CA C 13 58.571 0.018 . 1 . . . . . 39 SER CA . 51015 1 192 . 1 . 1 39 39 SER CB C 13 63.900 0.003 . 1 . . . . . 39 SER CB . 51015 1 193 . 1 . 1 39 39 SER N N 15 115.895 0.047 . 1 . . . . . 39 SER N . 51015 1 194 . 1 . 1 40 40 LEU H H 1 8.272 0.001 . 1 . . . . . 40 LEU H . 51015 1 195 . 1 . 1 40 40 LEU HA H 1 4.354 0.003 . 1 . . . . . 40 LEU HA . 51015 1 196 . 1 . 1 40 40 LEU C C 13 177.488 0.029 . 1 . . . . . 40 LEU C . 51015 1 197 . 1 . 1 40 40 LEU CA C 13 55.411 0.022 . 1 . . . . . 40 LEU CA . 51015 1 198 . 1 . 1 40 40 LEU CB C 13 42.308 0.017 . 1 . . . . . 40 LEU CB . 51015 1 199 . 1 . 1 40 40 LEU N N 15 124.076 0.043 . 1 . . . . . 40 LEU N . 51015 1 200 . 1 . 1 41 41 GLU H H 1 8.325 0.002 . 1 . . . . . 41 GLU H . 51015 1 201 . 1 . 1 41 41 GLU HA H 1 4.258 0.001 . 1 . . . . . 41 GLU HA . 51015 1 202 . 1 . 1 41 41 GLU C C 13 176.629 0.011 . 1 . . . . . 41 GLU C . 51015 1 203 . 1 . 1 41 41 GLU CA C 13 56.857 0.000 . 1 . . . . . 41 GLU CA . 51015 1 204 . 1 . 1 41 41 GLU CB C 13 30.436 0.000 . 1 . . . . . 41 GLU CB . 51015 1 205 . 1 . 1 41 41 GLU N N 15 121.486 0.028 . 1 . . . . . 41 GLU N . 51015 1 206 . 1 . 1 42 42 GLU H H 1 8.434 0.002 . 1 . . . . . 42 GLU H . 51015 1 207 . 1 . 1 42 42 GLU C C 13 176.511 0.002 . 1 . . . . . 42 GLU C . 51015 1 208 . 1 . 1 42 42 GLU CA C 13 56.909 0.067 . 1 . . . . . 42 GLU CA . 51015 1 209 . 1 . 1 42 42 GLU CB C 13 30.222 0.050 . 1 . . . . . 42 GLU CB . 51015 1 210 . 1 . 1 42 42 GLU N N 15 122.056 0.013 . 1 . . . . . 42 GLU N . 51015 1 211 . 1 . 1 43 43 CYS H H 1 8.354 0.001 . 1 . . . . . 43 CYS H . 51015 1 212 . 1 . 1 43 43 CYS C C 13 174.316 0.003 . 1 . . . . . 43 CYS C . 51015 1 213 . 1 . 1 43 43 CYS CA C 13 58.834 0.008 . 1 . . . . . 43 CYS CA . 51015 1 214 . 1 . 1 43 43 CYS CB C 13 27.949 0.016 . 1 . . . . . 43 CYS CB . 51015 1 215 . 1 . 1 43 43 CYS N N 15 120.293 0.021 . 1 . . . . . 43 CYS N . 51015 1 216 . 1 . 1 44 44 ALA H H 1 8.355 0.002 . 1 . . . . . 44 ALA H . 51015 1 217 . 1 . 1 44 44 ALA HA H 1 4.271 0.000 . 1 . . . . . 44 ALA HA . 51015 1 218 . 1 . 1 44 44 ALA C C 13 177.733 0.003 . 1 . . . . . 44 ALA C . 51015 1 219 . 1 . 1 44 44 ALA CA C 13 52.775 0.119 . 1 . . . . . 44 ALA CA . 51015 1 220 . 1 . 1 44 44 ALA CB C 13 19.171 0.009 . 1 . . . . . 44 ALA CB . 51015 1 221 . 1 . 1 44 44 ALA N N 15 126.539 0.027 . 1 . . . . . 44 ALA N . 51015 1 222 . 1 . 1 45 45 ILE H H 1 8.137 0.003 . 1 . . . . . 45 ILE H . 51015 1 223 . 1 . 1 45 45 ILE C C 13 176.656 0.001 . 1 . . . . . 45 ILE C . 51015 1 224 . 1 . 1 45 45 ILE CA C 13 61.386 0.091 . 1 . . . . . 45 ILE CA . 51015 1 225 . 1 . 1 45 45 ILE CB C 13 38.720 0.046 . 1 . . . . . 45 ILE CB . 51015 1 226 . 1 . 1 45 45 ILE N N 15 120.064 0.029 . 1 . . . . . 45 ILE N . 51015 1 227 . 1 . 1 46 46 THR H H 1 8.221 0.001 . 1 . . . . . 46 THR H . 51015 1 228 . 1 . 1 46 46 THR C C 13 174.467 0.000 . 1 . . . . . 46 THR C . 51015 1 229 . 1 . 1 46 46 THR CA C 13 61.885 0.000 . 1 . . . . . 46 THR CA . 51015 1 230 . 1 . 1 46 46 THR CB C 13 69.962 0.000 . 1 . . . . . 46 THR CB . 51015 1 231 . 1 . 1 46 46 THR N N 15 117.846 0.048 . 1 . . . . . 46 THR N . 51015 1 232 . 1 . 1 47 47 CYS HA H 1 4.343 0.000 . 1 . . . . . 47 CYS HA . 51015 1 233 . 1 . 1 47 47 CYS C C 13 176.646 0.000 . 1 . . . . . 47 CYS C . 51015 1 234 . 1 . 1 47 47 CYS CA C 13 56.376 0.000 . 1 . . . . . 47 CYS CA . 51015 1 235 . 1 . 1 47 47 CYS CB C 13 33.083 0.000 . 1 . . . . . 47 CYS CB . 51015 1 236 . 1 . 1 48 48 SER H H 1 8.398 0.010 . 1 . . . . . 48 SER H . 51015 1 237 . 1 . 1 48 48 SER HA H 1 4.492 0.000 . 1 . . . . . 48 SER HA . 51015 1 238 . 1 . 1 48 48 SER C C 13 174.537 0.000 . 1 . . . . . 48 SER C . 51015 1 239 . 1 . 1 48 48 SER N N 15 117.182 0.023 . 1 . . . . . 48 SER N . 51015 1 240 . 1 . 1 49 49 ASN H H 1 8.125 0.000 . 1 . . . . . 49 ASN H . 51015 1 241 . 1 . 1 49 49 ASN CB C 13 39.045 0.000 . 1 . . . . . 49 ASN CB . 51015 1 242 . 1 . 1 49 49 ASN N N 15 125.711 0.000 . 1 . . . . . 49 ASN N . 51015 1 243 . 1 . 1 50 50 SER HA H 1 4.405 0.000 . 1 . . . . . 50 SER HA . 51015 1 244 . 1 . 1 50 50 SER C C 13 174.692 0.001 . 1 . . . . . 50 SER C . 51015 1 245 . 1 . 1 51 51 HIS H H 1 8.243 0.000 . 1 . . . . . 51 HIS H . 51015 1 246 . 1 . 1 51 51 HIS HA H 1 4.719 0.003 . 1 . . . . . 51 HIS HA . 51015 1 247 . 1 . 1 51 51 HIS C C 13 175.403 0.000 . 1 . . . . . 51 HIS C . 51015 1 248 . 1 . 1 51 51 HIS N N 15 120.855 0.093 . 1 . . . . . 51 HIS N . 51015 1 249 . 1 . 1 52 52 GLY H H 1 8.290 0.002 . 1 . . . . . 52 GLY H . 51015 1 250 . 1 . 1 52 52 GLY HA2 H 1 4.058 0.002 . 2 . . . . . 52 GLY HA2 . 51015 1 251 . 1 . 1 52 52 GLY HA3 H 1 4.147 0.006 . 2 . . . . . 52 GLY HA3 . 51015 1 252 . 1 . 1 52 52 GLY C C 13 172.173 0.015 . 1 . . . . . 52 GLY C . 51015 1 253 . 1 . 1 52 52 GLY CA C 13 44.656 0.000 . 1 . . . . . 52 GLY CA . 51015 1 254 . 1 . 1 52 52 GLY N N 15 110.069 0.047 . 1 . . . . . 52 GLY N . 51015 1 255 . 1 . 1 53 53 PRO HA H 1 4.393 0.006 . 1 . . . . . 53 PRO HA . 51015 1 256 . 1 . 1 53 53 PRO C C 13 176.925 0.012 . 1 . . . . . 53 PRO C . 51015 1 257 . 1 . 1 53 53 PRO CA C 13 63.272 0.032 . 1 . . . . . 53 PRO CA . 51015 1 258 . 1 . 1 53 53 PRO CB C 13 31.890 0.000 . 1 . . . . . 53 PRO CB . 51015 1 259 . 1 . 1 53 53 PRO N N 15 106.010 0.053 . 1 . . . . . 53 PRO N . 51015 1 260 . 1 . 1 54 54 TYR H H 1 8.261 0.002 . 1 . . . . . 54 TYR H . 51015 1 261 . 1 . 1 54 54 TYR HA H 1 4.576 0.005 . 1 . . . . . 54 TYR HA . 51015 1 262 . 1 . 1 54 54 TYR C C 13 175.524 0.032 . 1 . . . . . 54 TYR C . 51015 1 263 . 1 . 1 54 54 TYR CA C 13 57.652 0.039 . 1 . . . . . 54 TYR CA . 51015 1 264 . 1 . 1 54 54 TYR CB C 13 38.586 0.002 . 1 . . . . . 54 TYR CB . 51015 1 265 . 1 . 1 54 54 TYR N N 15 120.130 0.047 . 1 . . . . . 54 TYR N . 51015 1 266 . 1 . 1 55 55 ASP H H 1 8.092 0.002 . 1 . . . . . 55 ASP H . 51015 1 267 . 1 . 1 55 55 ASP HA H 1 4.605 0.004 . 1 . . . . . 55 ASP HA . 51015 1 268 . 1 . 1 55 55 ASP C C 13 176.292 0.016 . 1 . . . . . 55 ASP C . 51015 1 269 . 1 . 1 55 55 ASP CA C 13 53.981 0.003 . 1 . . . . . 55 ASP CA . 51015 1 270 . 1 . 1 55 55 ASP CB C 13 41.404 0.006 . 1 . . . . . 55 ASP CB . 51015 1 271 . 1 . 1 55 55 ASP N N 15 122.458 0.072 . 1 . . . . . 55 ASP N . 51015 1 272 . 1 . 1 56 56 SER H H 1 8.272 0.002 . 1 . . . . . 56 SER H . 51015 1 273 . 1 . 1 56 56 SER HA H 1 4.323 0.004 . 1 . . . . . 56 SER HA . 51015 1 274 . 1 . 1 56 56 SER C C 13 174.597 0.042 . 1 . . . . . 56 SER C . 51015 1 275 . 1 . 1 56 56 SER CA C 13 59.118 0.000 . 1 . . . . . 56 SER CA . 51015 1 276 . 1 . 1 56 56 SER CB C 13 63.600 0.000 . 1 . . . . . 56 SER CB . 51015 1 277 . 1 . 1 56 56 SER N N 15 116.901 0.042 . 1 . . . . . 56 SER N . 51015 1 278 . 1 . 1 57 57 ASN H H 1 8.477 0.019 . 1 . . . . . 57 ASN H . 51015 1 279 . 1 . 1 57 57 ASN HA H 1 4.717 0.004 . 1 . . . . . 57 ASN HA . 51015 1 280 . 1 . 1 57 57 ASN C C 13 174.883 0.010 . 1 . . . . . 57 ASN C . 51015 1 281 . 1 . 1 57 57 ASN CA C 13 53.449 0.000 . 1 . . . . . 57 ASN CA . 51015 1 282 . 1 . 1 57 57 ASN CB C 13 38.873 0.000 . 1 . . . . . 57 ASN CB . 51015 1 283 . 1 . 1 57 57 ASN N N 15 119.915 0.263 . 1 . . . . . 57 ASN N . 51015 1 284 . 1 . 1 58 58 GLN H H 1 8.028 0.001 . 1 . . . . . 58 GLN H . 51015 1 285 . 1 . 1 58 58 GLN HA H 1 4.586 0.001 . 1 . . . . . 58 GLN HA . 51015 1 286 . 1 . 1 58 58 GLN C C 13 173.937 0.009 . 1 . . . . . 58 GLN C . 51015 1 287 . 1 . 1 58 58 GLN CA C 13 53.755 0.000 . 1 . . . . . 58 GLN CA . 51015 1 288 . 1 . 1 58 58 GLN CB C 13 28.942 0.000 . 1 . . . . . 58 GLN CB . 51015 1 289 . 1 . 1 58 58 GLN N N 15 120.451 0.026 . 1 . . . . . 58 GLN N . 51015 1 290 . 1 . 1 59 59 PRO HA H 1 4.359 0.001 . 1 . . . . . 59 PRO HA . 51015 1 291 . 1 . 1 59 59 PRO C C 13 176.794 0.020 . 1 . . . . . 59 PRO C . 51015 1 292 . 1 . 1 59 59 PRO CA C 13 63.322 0.000 . 1 . . . . . 59 PRO CA . 51015 1 293 . 1 . 1 59 59 PRO N N 15 108.559 0.022 . 1 . . . . . 59 PRO N . 51015 1 294 . 1 . 1 60 60 HIS H H 1 8.308 0.005 . 1 . . . . . 60 HIS H . 51015 1 295 . 1 . 1 60 60 HIS HA H 1 4.590 0.002 . 1 . . . . . 60 HIS HA . 51015 1 296 . 1 . 1 60 60 HIS C C 13 175.432 0.007 . 1 . . . . . 60 HIS C . 51015 1 297 . 1 . 1 60 60 HIS CA C 13 56.098 0.000 . 1 . . . . . 60 HIS CA . 51015 1 298 . 1 . 1 60 60 HIS CB C 13 30.623 0.000 . 1 . . . . . 60 HIS CB . 51015 1 299 . 1 . 1 60 60 HIS N N 15 119.140 0.026 . 1 . . . . . 60 HIS N . 51015 1 300 . 1 . 1 61 61 LYS H H 1 8.136 0.002 . 1 . . . . . 61 LYS H . 51015 1 301 . 1 . 1 61 61 LYS HA H 1 4.290 0.000 . 1 . . . . . 61 LYS HA . 51015 1 302 . 1 . 1 61 61 LYS C C 13 176.263 0.025 . 1 . . . . . 61 LYS C . 51015 1 303 . 1 . 1 61 61 LYS CA C 13 56.207 0.107 . 1 . . . . . 61 LYS CA . 51015 1 304 . 1 . 1 61 61 LYS CB C 13 33.130 0.072 . 1 . . . . . 61 LYS CB . 51015 1 305 . 1 . 1 61 61 LYS N N 15 122.722 0.033 . 1 . . . . . 61 LYS N . 51015 1 306 . 1 . 1 62 62 LYS H H 1 8.426 0.006 . 1 . . . . . 62 LYS H . 51015 1 307 . 1 . 1 62 62 LYS HA H 1 4.368 0.004 . 1 . . . . . 62 LYS HA . 51015 1 308 . 1 . 1 62 62 LYS C C 13 176.648 0.011 . 1 . . . . . 62 LYS C . 51015 1 309 . 1 . 1 62 62 LYS CA C 13 56.300 0.093 . 1 . . . . . 62 LYS CA . 51015 1 310 . 1 . 1 62 62 LYS CB C 13 33.177 0.076 . 1 . . . . . 62 LYS CB . 51015 1 311 . 1 . 1 62 62 LYS N N 15 123.222 0.173 . 1 . . . . . 62 LYS N . 51015 1 312 . 1 . 1 63 63 THR H H 1 8.186 0.002 . 1 . . . . . 63 THR H . 51015 1 313 . 1 . 1 63 63 THR HA H 1 4.300 0.001 . 1 . . . . . 63 THR HA . 51015 1 314 . 1 . 1 63 63 THR C C 13 174.175 0.025 . 1 . . . . . 63 THR C . 51015 1 315 . 1 . 1 63 63 THR CA C 13 62.122 0.000 . 1 . . . . . 63 THR CA . 51015 1 316 . 1 . 1 63 63 THR CB C 13 70.115 0.000 . 1 . . . . . 63 THR CB . 51015 1 317 . 1 . 1 63 63 THR N N 15 116.346 0.038 . 1 . . . . . 63 THR N . 51015 1 318 . 1 . 1 64 64 LYS H H 1 8.343 0.002 . 1 . . . . . 64 LYS H . 51015 1 319 . 1 . 1 64 64 LYS HA H 1 4.345 0.000 . 1 . . . . . 64 LYS HA . 51015 1 320 . 1 . 1 64 64 LYS C C 13 176.087 0.012 . 1 . . . . . 64 LYS C . 51015 1 321 . 1 . 1 64 64 LYS CA C 13 56.351 0.000 . 1 . . . . . 64 LYS CA . 51015 1 322 . 1 . 1 64 64 LYS CB C 13 33.277 0.024 . 1 . . . . . 64 LYS CB . 51015 1 323 . 1 . 1 64 64 LYS N N 15 124.376 0.046 . 1 . . . . . 64 LYS N . 51015 1 324 . 1 . 1 65 65 ILE H H 1 8.251 0.001 . 1 . . . . . 65 ILE H . 51015 1 325 . 1 . 1 65 65 ILE HA H 1 4.183 0.001 . 1 . . . . . 65 ILE HA . 51015 1 326 . 1 . 1 65 65 ILE C C 13 176.077 0.006 . 1 . . . . . 65 ILE C . 51015 1 327 . 1 . 1 65 65 ILE CA C 13 61.065 0.025 . 1 . . . . . 65 ILE CA . 51015 1 328 . 1 . 1 65 65 ILE CB C 13 38.696 0.046 . 1 . . . . . 65 ILE CB . 51015 1 329 . 1 . 1 65 65 ILE N N 15 123.177 0.029 . 1 . . . . . 65 ILE N . 51015 1 330 . 1 . 1 66 66 THR H H 1 8.121 0.001 . 1 . . . . . 66 THR H . 51015 1 331 . 1 . 1 66 66 THR HA H 1 4.332 0.003 . 1 . . . . . 66 THR HA . 51015 1 332 . 1 . 1 66 66 THR C C 13 173.805 0.016 . 1 . . . . . 66 THR C . 51015 1 333 . 1 . 1 66 66 THR CA C 13 61.370 0.019 . 1 . . . . . 66 THR CA . 51015 1 334 . 1 . 1 66 66 THR CB C 13 70.040 0.067 . 1 . . . . . 66 THR CB . 51015 1 335 . 1 . 1 66 66 THR N N 15 118.523 0.040 . 1 . . . . . 66 THR N . 51015 1 336 . 1 . 1 67 67 PHE H H 1 8.336 0.004 . 1 . . . . . 67 PHE H . 51015 1 337 . 1 . 1 67 67 PHE HA H 1 4.653 0.004 . 1 . . . . . 67 PHE HA . 51015 1 338 . 1 . 1 67 67 PHE C C 13 175.512 0.013 . 1 . . . . . 67 PHE C . 51015 1 339 . 1 . 1 67 67 PHE CA C 13 57.667 0.000 . 1 . . . . . 67 PHE CA . 51015 1 340 . 1 . 1 67 67 PHE CB C 13 39.839 0.014 . 1 . . . . . 67 PHE CB . 51015 1 341 . 1 . 1 67 67 PHE N N 15 122.700 0.062 . 1 . . . . . 67 PHE N . 51015 1 342 . 1 . 1 68 68 GLU H H 1 8.396 0.004 . 1 . . . . . 68 GLU H . 51015 1 343 . 1 . 1 68 68 GLU HA H 1 4.248 0.001 . 1 . . . . . 68 GLU HA . 51015 1 344 . 1 . 1 68 68 GLU C C 13 176.272 0.012 . 1 . . . . . 68 GLU C . 51015 1 345 . 1 . 1 68 68 GLU CA C 13 56.838 0.154 . 1 . . . . . 68 GLU CA . 51015 1 346 . 1 . 1 68 68 GLU CB C 13 30.439 0.000 . 1 . . . . . 68 GLU CB . 51015 1 347 . 1 . 1 68 68 GLU N N 15 122.735 0.032 . 1 . . . . . 68 GLU N . 51015 1 348 . 1 . 1 69 69 GLU H H 1 8.443 0.002 . 1 . . . . . 69 GLU H . 51015 1 349 . 1 . 1 69 69 GLU HA H 1 4.202 0.003 . 1 . . . . . 69 GLU HA . 51015 1 350 . 1 . 1 69 69 GLU C C 13 176.169 0.054 . 1 . . . . . 69 GLU C . 51015 1 351 . 1 . 1 69 69 GLU CA C 13 57.039 0.000 . 1 . . . . . 69 GLU CA . 51015 1 352 . 1 . 1 69 69 GLU CB C 13 30.370 0.016 . 1 . . . . . 69 GLU CB . 51015 1 353 . 1 . 1 69 69 GLU N N 15 121.860 0.052 . 1 . . . . . 69 GLU N . 51015 1 354 . 1 . 1 70 70 ASP H H 1 8.401 0.002 . 1 . . . . . 70 ASP H . 51015 1 355 . 1 . 1 70 70 ASP HA H 1 4.573 0.003 . 1 . . . . . 70 ASP HA . 51015 1 356 . 1 . 1 70 70 ASP C C 13 176.116 0.047 . 1 . . . . . 70 ASP C . 51015 1 357 . 1 . 1 70 70 ASP CA C 13 54.511 0.002 . 1 . . . . . 70 ASP CA . 51015 1 358 . 1 . 1 70 70 ASP CB C 13 41.055 0.023 . 1 . . . . . 70 ASP CB . 51015 1 359 . 1 . 1 70 70 ASP N N 15 121.120 0.038 . 1 . . . . . 70 ASP N . 51015 1 360 . 1 . 1 71 71 LYS H H 1 8.135 0.002 . 1 . . . . . 71 LYS H . 51015 1 361 . 1 . 1 71 71 LYS HA H 1 4.348 0.006 . 1 . . . . . 71 LYS HA . 51015 1 362 . 1 . 1 71 71 LYS C C 13 176.526 0.017 . 1 . . . . . 71 LYS C . 51015 1 363 . 1 . 1 71 71 LYS CA C 13 56.105 0.000 . 1 . . . . . 71 LYS CA . 51015 1 364 . 1 . 1 71 71 LYS CB C 13 33.068 0.000 . 1 . . . . . 71 LYS CB . 51015 1 365 . 1 . 1 71 71 LYS N N 15 121.532 0.019 . 1 . . . . . 71 LYS N . 51015 1 366 . 1 . 1 72 72 VAL H H 1 8.128 0.004 . 1 . . . . . 72 VAL H . 51015 1 367 . 1 . 1 72 72 VAL HA H 1 4.079 0.001 . 1 . . . . . 72 VAL HA . 51015 1 368 . 1 . 1 72 72 VAL C C 13 175.828 0.014 . 1 . . . . . 72 VAL C . 51015 1 369 . 1 . 1 72 72 VAL CA C 13 62.518 0.077 . 1 . . . . . 72 VAL CA . 51015 1 370 . 1 . 1 72 72 VAL CB C 13 33.031 0.000 . 1 . . . . . 72 VAL CB . 51015 1 371 . 1 . 1 72 72 VAL N N 15 121.402 0.075 . 1 . . . . . 72 VAL N . 51015 1 372 . 1 . 1 73 73 ASP H H 1 8.437 0.005 . 1 . . . . . 73 ASP H . 51015 1 373 . 1 . 1 73 73 ASP HA H 1 4.650 0.002 . 1 . . . . . 73 ASP HA . 51015 1 374 . 1 . 1 73 73 ASP C C 13 176.658 0.012 . 1 . . . . . 73 ASP C . 51015 1 375 . 1 . 1 73 73 ASP CA C 13 54.200 0.018 . 1 . . . . . 73 ASP CA . 51015 1 376 . 1 . 1 73 73 ASP CB C 13 41.143 0.022 . 1 . . . . . 73 ASP CB . 51015 1 377 . 1 . 1 73 73 ASP N N 15 124.352 0.059 . 1 . . . . . 73 ASP N . 51015 1 378 . 1 . 1 74 74 SER H H 1 8.431 0.002 . 1 . . . . . 74 SER H . 51015 1 379 . 1 . 1 74 74 SER HA H 1 4.405 0.004 . 1 . . . . . 74 SER HA . 51015 1 380 . 1 . 1 74 74 SER C C 13 175.227 0.007 . 1 . . . . . 74 SER C . 51015 1 381 . 1 . 1 74 74 SER CA C 13 59.201 0.008 . 1 . . . . . 74 SER CA . 51015 1 382 . 1 . 1 74 74 SER CB C 13 63.540 0.058 . 1 . . . . . 74 SER CB . 51015 1 383 . 1 . 1 74 74 SER N N 15 118.092 0.029 . 1 . . . . . 74 SER N . 51015 1 384 . 1 . 1 75 75 THR H H 1 8.349 0.002 . 1 . . . . . 75 THR H . 51015 1 385 . 1 . 1 75 75 THR HA H 1 4.277 0.004 . 1 . . . . . 75 THR HA . 51015 1 386 . 1 . 1 75 75 THR C C 13 174.888 0.012 . 1 . . . . . 75 THR C . 51015 1 387 . 1 . 1 75 75 THR CA C 13 62.964 0.037 . 1 . . . . . 75 THR CA . 51015 1 388 . 1 . 1 75 75 THR CB C 13 69.474 0.081 . 1 . . . . . 75 THR CB . 51015 1 389 . 1 . 1 75 75 THR N N 15 115.605 0.039 . 1 . . . . . 75 THR N . 51015 1 390 . 1 . 1 76 76 LEU H H 1 7.974 0.002 . 1 . . . . . 76 LEU H . 51015 1 391 . 1 . 1 76 76 LEU HA H 1 4.364 0.003 . 1 . . . . . 76 LEU HA . 51015 1 392 . 1 . 1 76 76 LEU C C 13 177.401 0.010 . 1 . . . . . 76 LEU C . 51015 1 393 . 1 . 1 76 76 LEU CA C 13 55.407 0.010 . 1 . . . . . 76 LEU CA . 51015 1 394 . 1 . 1 76 76 LEU CB C 13 42.218 0.066 . 1 . . . . . 76 LEU CB . 51015 1 395 . 1 . 1 76 76 LEU N N 15 123.515 0.027 . 1 . . . . . 76 LEU N . 51015 1 396 . 1 . 1 77 77 ILE H H 1 7.945 0.003 . 1 . . . . . 77 ILE H . 51015 1 397 . 1 . 1 77 77 ILE HA H 1 4.121 0.000 . 1 . . . . . 77 ILE HA . 51015 1 398 . 1 . 1 77 77 ILE C C 13 176.843 0.013 . 1 . . . . . 77 ILE C . 51015 1 399 . 1 . 1 77 77 ILE CA C 13 61.434 0.001 . 1 . . . . . 77 ILE CA . 51015 1 400 . 1 . 1 77 77 ILE CB C 13 38.562 0.035 . 1 . . . . . 77 ILE CB . 51015 1 401 . 1 . 1 77 77 ILE N N 15 121.399 0.018 . 1 . . . . . 77 ILE N . 51015 1 402 . 1 . 1 78 78 GLY H H 1 8.449 0.002 . 1 . . . . . 78 GLY H . 51015 1 403 . 1 . 1 78 78 GLY HA2 H 1 3.871 0.000 . 2 . . . . . 78 GLY HA2 . 51015 1 404 . 1 . 1 78 78 GLY HA3 H 1 3.998 0.000 . 2 . . . . . 78 GLY HA3 . 51015 1 405 . 1 . 1 78 78 GLY C C 13 174.303 0.023 . 1 . . . . . 78 GLY C . 51015 1 406 . 1 . 1 78 78 GLY CA C 13 45.340 0.087 . 1 . . . . . 78 GLY CA . 51015 1 407 . 1 . 1 78 78 GLY N N 15 112.809 0.062 . 1 . . . . . 78 GLY N . 51015 1 408 . 1 . 1 79 79 SER H H 1 8.215 0.005 . 1 . . . . . 79 SER H . 51015 1 409 . 1 . 1 79 79 SER HA H 1 4.491 0.004 . 1 . . . . . 79 SER HA . 51015 1 410 . 1 . 1 79 79 SER C C 13 174.884 0.012 . 1 . . . . . 79 SER C . 51015 1 411 . 1 . 1 79 79 SER CA C 13 58.517 0.064 . 1 . . . . . 79 SER CA . 51015 1 412 . 1 . 1 79 79 SER CB C 13 63.595 0.000 . 1 . . . . . 79 SER CB . 51015 1 413 . 1 . 1 79 79 SER N N 15 115.593 0.038 . 1 . . . . . 79 SER N . 51015 1 414 . 1 . 1 80 80 SER H H 1 8.325 0.020 . 1 . . . . . 80 SER H . 51015 1 415 . 1 . 1 80 80 SER HA H 1 4.518 0.001 . 1 . . . . . 80 SER HA . 51015 1 416 . 1 . 1 80 80 SER C C 13 174.676 0.004 . 1 . . . . . 80 SER C . 51015 1 417 . 1 . 1 80 80 SER N N 15 117.581 0.145 . 1 . . . . . 80 SER N . 51015 1 418 . 1 . 1 81 81 SER H H 1 8.456 0.000 . 1 . . . . . 81 SER H . 51015 1 419 . 1 . 1 81 81 SER HA H 1 4.414 0.001 . 1 . . . . . 81 SER HA . 51015 1 420 . 1 . 1 81 81 SER C C 13 174.319 0.006 . 1 . . . . . 81 SER C . 51015 1 421 . 1 . 1 81 81 SER N N 15 117.351 0.010 . 1 . . . . . 81 SER N . 51015 1 422 . 1 . 1 82 82 HIS H H 1 8.206 0.000 . 1 . . . . . 82 HIS H . 51015 1 423 . 1 . 1 82 82 HIS HA H 1 4.637 0.002 . 1 . . . . . 82 HIS HA . 51015 1 424 . 1 . 1 82 82 HIS C C 13 175.231 0.008 . 1 . . . . . 82 HIS C . 51015 1 425 . 1 . 1 82 82 HIS CA C 13 56.478 0.156 . 1 . . . . . 82 HIS CA . 51015 1 426 . 1 . 1 82 82 HIS CB C 13 30.762 0.000 . 1 . . . . . 82 HIS CB . 51015 1 427 . 1 . 1 82 82 HIS N N 15 121.559 0.014 . 1 . . . . . 82 HIS N . 51015 1 428 . 1 . 1 83 83 VAL H H 1 7.942 0.002 . 1 . . . . . 83 VAL H . 51015 1 429 . 1 . 1 83 83 VAL HA H 1 4.020 0.003 . 1 . . . . . 83 VAL HA . 51015 1 430 . 1 . 1 83 83 VAL C C 13 175.929 0.013 . 1 . . . . . 83 VAL C . 51015 1 431 . 1 . 1 83 83 VAL CA C 13 62.637 0.004 . 1 . . . . . 83 VAL CA . 51015 1 432 . 1 . 1 83 83 VAL CB C 13 32.557 0.038 . 1 . . . . . 83 VAL CB . 51015 1 433 . 1 . 1 83 83 VAL N N 15 121.351 0.069 . 1 . . . . . 83 VAL N . 51015 1 434 . 1 . 1 84 84 LEU H H 1 8.259 0.001 . 1 . . . . . 84 LEU H . 51015 1 435 . 1 . 1 84 84 LEU HA H 1 4.302 0.001 . 1 . . . . . 84 LEU HA . 51015 1 436 . 1 . 1 84 84 LEU C C 13 177.182 0.019 . 1 . . . . . 84 LEU C . 51015 1 437 . 1 . 1 84 84 LEU CA C 13 55.136 0.005 . 1 . . . . . 84 LEU CA . 51015 1 438 . 1 . 1 84 84 LEU CB C 13 42.335 0.022 . 1 . . . . . 84 LEU CB . 51015 1 439 . 1 . 1 84 84 LEU N N 15 125.515 0.021 . 1 . . . . . 84 LEU N . 51015 1 440 . 1 . 1 85 85 GLU H H 1 8.284 0.002 . 1 . . . . . 85 GLU H . 51015 1 441 . 1 . 1 85 85 GLU HA H 1 4.186 0.003 . 1 . . . . . 85 GLU HA . 51015 1 442 . 1 . 1 85 85 GLU C C 13 176.098 0.006 . 1 . . . . . 85 GLU C . 51015 1 443 . 1 . 1 85 85 GLU CA C 13 56.730 0.000 . 1 . . . . . 85 GLU CA . 51015 1 444 . 1 . 1 85 85 GLU CB C 13 30.431 0.000 . 1 . . . . . 85 GLU CB . 51015 1 445 . 1 . 1 85 85 GLU N N 15 121.471 0.030 . 1 . . . . . 85 GLU N . 51015 1 446 . 1 . 1 86 86 HIS H H 1 8.210 0.001 . 1 . . . . . 86 HIS H . 51015 1 447 . 1 . 1 86 86 HIS HA H 1 4.528 0.003 . 1 . . . . . 86 HIS HA . 51015 1 448 . 1 . 1 86 86 HIS C C 13 175.132 0.011 . 1 . . . . . 86 HIS C . 51015 1 449 . 1 . 1 86 86 HIS N N 15 119.909 0.039 . 1 . . . . . 86 HIS N . 51015 1 450 . 1 . 1 87 87 HIS H H 1 7.958 0.002 . 1 . . . . . 87 HIS H . 51015 1 451 . 1 . 1 87 87 HIS C C 13 174.706 0.000 . 1 . . . . . 87 HIS C . 51015 1 452 . 1 . 1 87 87 HIS N N 15 119.830 0.049 . 1 . . . . . 87 HIS N . 51015 1 stop_ save_