data_51885 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51885 _Entry.Title ; Structure, dynamics and stability of the smallest and most complex 71 protein knot ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-23 _Entry.Accession_date 2023-03-23 _Entry.Last_release_date 2023-03-23 _Entry.Original_release_date 2023-03-23 _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 . _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 Chih-Hsuan Lai . . . 0000-0002-4899-2817 51885 2 'Shang-Te Danny' Hsu . . . 0000-0002-7231-0185 51885 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51885 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 51885 '15N chemical shifts' 81 51885 '1H chemical shifts' 81 51885 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 . . 2024-01-22 2023-03-23 update BMRB 'update entry citation' 51885 1 . . 2023-12-13 2023-03-23 original author 'original release' 51885 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51885 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38072060 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure, dynamics and stability of the smallest and most complex 71 protein knot ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 300 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 105553 _Citation.Page_last 105553 _Citation.Year 2023 _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 Min-Feng Hsu . . . . 51885 1 2 Manoj Sriramouju . K. . . 51885 1 3 Chih-Hsuan Lai . . . . 51885 1 4 Yun-Ru Chen . . . . 51885 1 5 Jing-Siou Huang . . . . 51885 1 6 Tzu-Ping Ko . . . . 51885 1 7 Kai-Fa Huang . . . . 51885 1 8 'Shang-Te Danny' Hsu . . . . 51885 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51885 _Assembly.ID 1 _Assembly.Name 'Q9PR55 monomer' _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 Q9PR55 1 $entity_1 . . yes native no no . . . 51885 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51885 _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 ; MYNYKEVKHMGYGKGYLAMF KNKKVRFKVVNSFPDLKVQF VTSFPDYKVKISNSSSFCEE TIKIQVVTSFPDVKLQKVTS FGDFEAYID ; _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 89 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID unknown 51885 1 stop_ 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 . MET . 51885 1 2 . TYR . 51885 1 3 . ASN . 51885 1 4 . TYR . 51885 1 5 . LYS . 51885 1 6 . GLU . 51885 1 7 . VAL . 51885 1 8 . LYS . 51885 1 9 . HIS . 51885 1 10 . MET . 51885 1 11 . GLY . 51885 1 12 . TYR . 51885 1 13 . GLY . 51885 1 14 . LYS . 51885 1 15 . GLY . 51885 1 16 . TYR . 51885 1 17 . LEU . 51885 1 18 . ALA . 51885 1 19 . MET . 51885 1 20 . PHE . 51885 1 21 . LYS . 51885 1 22 . ASN . 51885 1 23 . LYS . 51885 1 24 . LYS . 51885 1 25 . VAL . 51885 1 26 . ARG . 51885 1 27 . PHE . 51885 1 28 . LYS . 51885 1 29 . VAL . 51885 1 30 . VAL . 51885 1 31 . ASN . 51885 1 32 . SER . 51885 1 33 . PHE . 51885 1 34 . PRO . 51885 1 35 . ASP . 51885 1 36 . LEU . 51885 1 37 . LYS . 51885 1 38 . VAL . 51885 1 39 . GLN . 51885 1 40 . PHE . 51885 1 41 . VAL . 51885 1 42 . THR . 51885 1 43 . SER . 51885 1 44 . PHE . 51885 1 45 . PRO . 51885 1 46 . ASP . 51885 1 47 . TYR . 51885 1 48 . LYS . 51885 1 49 . VAL . 51885 1 50 . LYS . 51885 1 51 . ILE . 51885 1 52 . SER . 51885 1 53 . ASN . 51885 1 54 . SER . 51885 1 55 . SER . 51885 1 56 . SER . 51885 1 57 . PHE . 51885 1 58 . CYS . 51885 1 59 . GLU . 51885 1 60 . GLU . 51885 1 61 . THR . 51885 1 62 . ILE . 51885 1 63 . LYS . 51885 1 64 . ILE . 51885 1 65 . GLN . 51885 1 66 . VAL . 51885 1 67 . VAL . 51885 1 68 . THR . 51885 1 69 . SER . 51885 1 70 . PHE . 51885 1 71 . PRO . 51885 1 72 . ASP . 51885 1 73 . VAL . 51885 1 74 . LYS . 51885 1 75 . LEU . 51885 1 76 . GLN . 51885 1 77 . LYS . 51885 1 78 . VAL . 51885 1 79 . THR . 51885 1 80 . SER . 51885 1 81 . PHE . 51885 1 82 . GLY . 51885 1 83 . ASP . 51885 1 84 . PHE . 51885 1 85 . GLU . 51885 1 86 . ALA . 51885 1 87 . TYR . 51885 1 88 . ILE . 51885 1 89 . ASP . 51885 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 . MET 1 1 51885 1 . TYR 2 2 51885 1 . ASN 3 3 51885 1 . TYR 4 4 51885 1 . LYS 5 5 51885 1 . GLU 6 6 51885 1 . VAL 7 7 51885 1 . LYS 8 8 51885 1 . HIS 9 9 51885 1 . MET 10 10 51885 1 . GLY 11 11 51885 1 . TYR 12 12 51885 1 . GLY 13 13 51885 1 . LYS 14 14 51885 1 . GLY 15 15 51885 1 . TYR 16 16 51885 1 . LEU 17 17 51885 1 . ALA 18 18 51885 1 . MET 19 19 51885 1 . PHE 20 20 51885 1 . LYS 21 21 51885 1 . ASN 22 22 51885 1 . LYS 23 23 51885 1 . LYS 24 24 51885 1 . VAL 25 25 51885 1 . ARG 26 26 51885 1 . PHE 27 27 51885 1 . LYS 28 28 51885 1 . VAL 29 29 51885 1 . VAL 30 30 51885 1 . ASN 31 31 51885 1 . SER 32 32 51885 1 . PHE 33 33 51885 1 . PRO 34 34 51885 1 . ASP 35 35 51885 1 . LEU 36 36 51885 1 . LYS 37 37 51885 1 . VAL 38 38 51885 1 . GLN 39 39 51885 1 . PHE 40 40 51885 1 . VAL 41 41 51885 1 . THR 42 42 51885 1 . SER 43 43 51885 1 . PHE 44 44 51885 1 . PRO 45 45 51885 1 . ASP 46 46 51885 1 . TYR 47 47 51885 1 . LYS 48 48 51885 1 . VAL 49 49 51885 1 . LYS 50 50 51885 1 . ILE 51 51 51885 1 . SER 52 52 51885 1 . ASN 53 53 51885 1 . SER 54 54 51885 1 . SER 55 55 51885 1 . SER 56 56 51885 1 . PHE 57 57 51885 1 . CYS 58 58 51885 1 . GLU 59 59 51885 1 . GLU 60 60 51885 1 . THR 61 61 51885 1 . ILE 62 62 51885 1 . LYS 63 63 51885 1 . ILE 64 64 51885 1 . GLN 65 65 51885 1 . VAL 66 66 51885 1 . VAL 67 67 51885 1 . THR 68 68 51885 1 . SER 69 69 51885 1 . PHE 70 70 51885 1 . PRO 71 71 51885 1 . ASP 72 72 51885 1 . VAL 73 73 51885 1 . LYS 74 74 51885 1 . LEU 75 75 51885 1 . GLN 76 76 51885 1 . LYS 77 77 51885 1 . VAL 78 78 51885 1 . THR 79 79 51885 1 . SER 80 80 51885 1 . PHE 81 81 51885 1 . GLY 82 82 51885 1 . ASP 83 83 51885 1 . PHE 84 84 51885 1 . GLU 85 85 51885 1 . ALA 86 86 51885 1 . TYR 87 87 51885 1 . ILE 88 88 51885 1 . ASP 89 89 51885 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 51885 _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 . 38504 organism . 'Ureaplasma parvum serovar 3' 'Ureaplasma parvum serovar 3' . . Bacteria . Ureaplasma parvum . . . . . . . . . . . . . 51885 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 51885 _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 . . pET28a . . . 51885 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51885 _Sample.ID 1 _Sample.Name Q9PR55 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Q9PR55 '[U-13C; U-15N]' . . 1 $entity_1 . . 1.3 . . mM . . . . 51885 1 2 'phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 51885 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 51885 _Sample_condition_list.ID 1 _Sample_condition_list.Name '50 mM phosphate buffer' _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 pH 6.0 . pH 51885 1 pressure 1 . atm 51885 1 temperature 298 . K 51885 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51885 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51885 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51885 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51885 2 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 51885 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51885 _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 no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51885 1 2 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51885 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51885 1 4 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51885 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51885 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 51885 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _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 water protons . . . . ppm 4.7 internal indirect 0.25 . . . . . 51885 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51885 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.1 . . . . . 51885 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 51885 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone resonance assignments of Q9PR55' _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' . . . 51885 1 2 '3D CBCACONH' . . . 51885 1 3 '3D HNCACB' . . . 51885 1 4 '3D HNCACO' . . . 51885 1 5 '3D HNCO' . . . 51885 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 . . 51885 1 2 $software_2 . . 51885 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 3 3 ASN H H 1 8.204 0.010 . 1 . . . . . 3 N H . 51885 1 2 . 1 . 1 3 3 ASN C C 13 174.636 0.015 . 1 . . . . . 3 N C . 51885 1 3 . 1 . 1 3 3 ASN CA C 13 52.728 0.009 . 1 . . . . . 3 N CA . 51885 1 4 . 1 . 1 3 3 ASN CB C 13 38.718 0.011 . 1 . . . . . 3 N CB . 51885 1 5 . 1 . 1 3 3 ASN N N 15 121.013 0.021 . 1 . . . . . 3 N N . 51885 1 6 . 1 . 1 4 4 TYR H H 1 7.986 0.004 . 1 . . . . . 4 Y H . 51885 1 7 . 1 . 1 4 4 TYR C C 13 175.553 0.025 . 1 . . . . . 4 Y C . 51885 1 8 . 1 . 1 4 4 TYR CA C 13 58.612 0.032 . 1 . . . . . 4 Y CA . 51885 1 9 . 1 . 1 4 4 TYR CB C 13 38.504 0.006 . 1 . . . . . 4 Y CB . 51885 1 10 . 1 . 1 4 4 TYR N N 15 121.185 0.023 . 1 . . . . . 4 Y N . 51885 1 11 . 1 . 1 5 5 LYS H H 1 7.973 0.005 . 1 . . . . . 5 K H . 51885 1 12 . 1 . 1 5 5 LYS C C 13 176.022 0.019 . 1 . . . . . 5 K C . 51885 1 13 . 1 . 1 5 5 LYS CA C 13 56.376 0.030 . 1 . . . . . 5 K CA . 51885 1 14 . 1 . 1 5 5 LYS CB C 13 33.025 0.004 . 1 . . . . . 5 K CB . 51885 1 15 . 1 . 1 5 5 LYS N N 15 122.319 0.018 . 1 . . . . . 5 K N . 51885 1 16 . 1 . 1 6 6 GLU H H 1 8.075 0.005 . 1 . . . . . 6 E H . 51885 1 17 . 1 . 1 6 6 GLU C C 13 176.285 0.021 . 1 . . . . . 6 E C . 51885 1 18 . 1 . 1 6 6 GLU CA C 13 56.470 0.044 . 1 . . . . . 6 E CA . 51885 1 19 . 1 . 1 6 6 GLU CB C 13 30.243 0.005 . 1 . . . . . 6 E CB . 51885 1 20 . 1 . 1 6 6 GLU N N 15 121.535 0.030 . 1 . . . . . 6 E N . 51885 1 21 . 1 . 1 7 7 VAL H H 1 8.078 0.002 . 1 . . . . . 7 V H . 51885 1 22 . 1 . 1 7 7 VAL C C 13 175.985 0.031 . 1 . . . . . 7 V C . 51885 1 23 . 1 . 1 7 7 VAL CA C 13 62.487 0.064 . 1 . . . . . 7 V CA . 51885 1 24 . 1 . 1 7 7 VAL CB C 13 32.661 0.010 . 1 . . . . . 7 V CB . 51885 1 25 . 1 . 1 7 7 VAL N N 15 121.999 0.042 . 1 . . . . . 7 V N . 51885 1 26 . 1 . 1 8 8 LYS H H 1 8.294 0.003 . 1 . . . . . 8 K H . 51885 1 27 . 1 . 1 8 8 LYS C C 13 176.115 0.008 . 1 . . . . . 8 K C . 51885 1 28 . 1 . 1 8 8 LYS CA C 13 56.203 0.056 . 1 . . . . . 8 K CA . 51885 1 29 . 1 . 1 8 8 LYS CB C 13 32.924 0.010 . 1 . . . . . 8 K CB . 51885 1 30 . 1 . 1 8 8 LYS N N 15 124.628 0.009 . 1 . . . . . 8 K N . 51885 1 31 . 1 . 1 9 9 HIS H H 1 8.410 0.004 . 1 . . . . . 9 H H . 51885 1 32 . 1 . 1 9 9 HIS C C 13 174.515 0.039 . 1 . . . . . 9 H C . 51885 1 33 . 1 . 1 9 9 HIS CA C 13 55.827 0.026 . 1 . . . . . 9 H CA . 51885 1 34 . 1 . 1 9 9 HIS CB C 13 29.653 0.014 . 1 . . . . . 9 H CB . 51885 1 35 . 1 . 1 9 9 HIS N N 15 120.436 0.014 . 1 . . . . . 9 H N . 51885 1 36 . 1 . 1 10 10 MET H H 1 8.327 0.040 . 1 . . . . . 10 M H . 51885 1 37 . 1 . 1 10 10 MET C C 13 176.015 0.083 . 1 . . . . . 10 M C . 51885 1 38 . 1 . 1 10 10 MET CA C 13 55.487 0.008 . 1 . . . . . 10 M CA . 51885 1 39 . 1 . 1 10 10 MET CB C 13 33.065 0.012 . 1 . . . . . 10 M CB . 51885 1 40 . 1 . 1 10 10 MET N N 15 122.392 0.012 . 1 . . . . . 10 M N . 51885 1 41 . 1 . 1 11 11 GLY H H 1 8.278 0.007 . 1 . . . . . 11 G H . 51885 1 42 . 1 . 1 11 11 GLY C C 13 173.907 0.009 . 1 . . . . . 11 G C . 51885 1 43 . 1 . 1 11 11 GLY CA C 13 44.810 0.014 . 1 . . . . . 11 G CA . 51885 1 44 . 1 . 1 11 11 GLY N N 15 109.999 0.052 . 1 . . . . . 11 G N . 51885 1 45 . 1 . 1 12 12 TYR H H 1 8.256 0.009 . 1 . . . . . 12 Y H . 51885 1 46 . 1 . 1 12 12 TYR C C 13 176.210 0.059 . 1 . . . . . 12 Y C . 51885 1 47 . 1 . 1 12 12 TYR CA C 13 57.810 0.018 . 1 . . . . . 12 Y CA . 51885 1 48 . 1 . 1 12 12 TYR CB C 13 38.781 0.011 . 1 . . . . . 12 Y CB . 51885 1 49 . 1 . 1 12 12 TYR N N 15 119.906 0.031 . 1 . . . . . 12 Y N . 51885 1 50 . 1 . 1 13 13 GLY H H 1 8.151 0.004 . 1 . . . . . 13 G H . 51885 1 51 . 1 . 1 13 13 GLY C C 13 174.392 0.046 . 1 . . . . . 13 G C . 51885 1 52 . 1 . 1 13 13 GLY CA C 13 44.644 0.007 . 1 . . . . . 13 G CA . 51885 1 53 . 1 . 1 13 13 GLY N N 15 107.423 0.055 . 1 . . . . . 13 G N . 51885 1 54 . 1 . 1 14 14 LYS H H 1 8.889 0.007 . 1 . . . . . 14 K H . 51885 1 55 . 1 . 1 14 14 LYS C C 13 179.261 0.003 . 1 . . . . . 14 K C . 51885 1 56 . 1 . 1 14 14 LYS CA C 13 59.784 0.023 . 1 . . . . . 14 K CA . 51885 1 57 . 1 . 1 14 14 LYS CB C 13 32.420 0.019 . 1 . . . . . 14 K CB . 51885 1 58 . 1 . 1 14 14 LYS N N 15 120.392 0.013 . 1 . . . . . 14 K N . 51885 1 59 . 1 . 1 15 15 GLY H H 1 9.067 0.004 . 1 . . . . . 15 G H . 51885 1 60 . 1 . 1 15 15 GLY C C 13 175.127 0.004 . 1 . . . . . 15 G C . 51885 1 61 . 1 . 1 15 15 GLY CA C 13 46.193 0.025 . 1 . . . . . 15 G CA . 51885 1 62 . 1 . 1 15 15 GLY N N 15 109.175 0.015 . 1 . . . . . 15 G N . 51885 1 63 . 1 . 1 16 16 TYR H H 1 7.763 0.003 . 1 . . . . . 16 Y H . 51885 1 64 . 1 . 1 16 16 TYR C C 13 176.996 0.004 . 1 . . . . . 16 Y C . 51885 1 65 . 1 . 1 16 16 TYR CA C 13 61.436 0.024 . 1 . . . . . 16 Y CA . 51885 1 66 . 1 . 1 16 16 TYR CB C 13 40.080 0.006 . 1 . . . . . 16 Y CB . 51885 1 67 . 1 . 1 16 16 TYR N N 15 122.919 0.041 . 1 . . . . . 16 Y N . 51885 1 68 . 1 . 1 17 17 LEU H H 1 7.430 0.007 . 1 . . . . . 17 L H . 51885 1 69 . 1 . 1 17 17 LEU C C 13 177.485 0.021 . 1 . . . . . 17 L C . 51885 1 70 . 1 . 1 17 17 LEU CA C 13 56.101 0.026 . 1 . . . . . 17 L CA . 51885 1 71 . 1 . 1 17 17 LEU CB C 13 40.061 0.009 . 1 . . . . . 17 L CB . 51885 1 72 . 1 . 1 17 17 LEU N N 15 111.323 0.080 . 1 . . . . . 17 L N . 51885 1 73 . 1 . 1 18 18 ALA H H 1 7.390 0.004 . 1 . . . . . 18 A H . 51885 1 74 . 1 . 1 18 18 ALA C C 13 179.573 0.013 . 1 . . . . . 18 A C . 51885 1 75 . 1 . 1 18 18 ALA CA C 13 54.706 0.028 . 1 . . . . . 18 A CA . 51885 1 76 . 1 . 1 18 18 ALA CB C 13 18.059 0.005 . 1 . . . . . 18 A CB . 51885 1 77 . 1 . 1 18 18 ALA N N 15 121.010 0.018 . 1 . . . . . 18 A N . 51885 1 78 . 1 . 1 19 19 MET H H 1 7.147 0.001 . 1 . . . . . 19 M H . 51885 1 79 . 1 . 1 19 19 MET C C 13 176.294 0.020 . 1 . . . . . 19 M C . 51885 1 80 . 1 . 1 19 19 MET CA C 13 56.818 0.056 . 1 . . . . . 19 M CA . 51885 1 81 . 1 . 1 19 19 MET CB C 13 31.654 0.003 . 1 . . . . . 19 M CB . 51885 1 82 . 1 . 1 19 19 MET N N 15 113.024 0.059 . 1 . . . . . 19 M N . 51885 1 83 . 1 . 1 20 20 PHE H H 1 7.291 0.002 . 1 . . . . . 20 F H . 51885 1 84 . 1 . 1 20 20 PHE C C 13 172.690 0.015 . 1 . . . . . 20 F C . 51885 1 85 . 1 . 1 20 20 PHE CA C 13 57.002 0.010 . 1 . . . . . 20 F CA . 51885 1 86 . 1 . 1 20 20 PHE CB C 13 37.770 0.003 . 1 . . . . . 20 F CB . 51885 1 87 . 1 . 1 20 20 PHE N N 15 117.087 0.026 . 1 . . . . . 20 F N . 51885 1 88 . 1 . 1 21 21 LYS H H 1 6.692 0.002 . 1 . . . . . 21 K H . 51885 1 89 . 1 . 1 21 21 LYS C C 13 177.797 0.014 . 1 . . . . . 21 K C . 51885 1 90 . 1 . 1 21 21 LYS CA C 13 58.058 0.011 . 1 . . . . . 21 K CA . 51885 1 91 . 1 . 1 21 21 LYS CB C 13 32.386 0.002 . 1 . . . . . 21 K CB . 51885 1 92 . 1 . 1 21 21 LYS N N 15 119.448 0.023 . 1 . . . . . 21 K N . 51885 1 93 . 1 . 1 22 22 ASN H H 1 9.431 0.001 . 1 . . . . . 22 N H . 51885 1 94 . 1 . 1 22 22 ASN C C 13 174.010 0.007 . 1 . . . . . 22 N C . 51885 1 95 . 1 . 1 22 22 ASN CA C 13 55.454 0.009 . 1 . . . . . 22 N CA . 51885 1 96 . 1 . 1 22 22 ASN CB C 13 37.741 0.002 . 1 . . . . . 22 N CB . 51885 1 97 . 1 . 1 22 22 ASN N N 15 117.667 0.008 . 1 . . . . . 22 N N . 51885 1 98 . 1 . 1 23 23 LYS H H 1 8.498 0.002 . 1 . . . . . 23 K H . 51885 1 99 . 1 . 1 23 23 LYS C C 13 173.970 0.039 . 1 . . . . . 23 K C . 51885 1 100 . 1 . 1 23 23 LYS CA C 13 54.834 0.005 . 1 . . . . . 23 K CA . 51885 1 101 . 1 . 1 23 23 LYS CB C 13 35.799 0.007 . 1 . . . . . 23 K CB . 51885 1 102 . 1 . 1 23 23 LYS N N 15 118.816 0.026 . 1 . . . . . 23 K N . 51885 1 103 . 1 . 1 24 24 LYS H H 1 8.321 0.000 . 1 . . . . . 24 K H . 51885 1 104 . 1 . 1 24 24 LYS C C 13 175.540 0.058 . 1 . . . . . 24 K C . 51885 1 105 . 1 . 1 24 24 LYS CA C 13 54.642 0.019 . 1 . . . . . 24 K CA . 51885 1 106 . 1 . 1 24 24 LYS CB C 13 35.086 0.008 . 1 . . . . . 24 K CB . 51885 1 107 . 1 . 1 24 24 LYS N N 15 121.648 0.030 . 1 . . . . . 24 K N . 51885 1 108 . 1 . 1 25 25 VAL H H 1 8.602 0.001 . 1 . . . . . 25 V H . 51885 1 109 . 1 . 1 25 25 VAL C C 13 172.802 0.017 . 1 . . . . . 25 V C . 51885 1 110 . 1 . 1 25 25 VAL CA C 13 59.029 0.045 . 1 . . . . . 25 V CA . 51885 1 111 . 1 . 1 25 25 VAL CB C 13 34.919 0.001 . 1 . . . . . 25 V CB . 51885 1 112 . 1 . 1 25 25 VAL N N 15 118.835 0.064 . 1 . . . . . 25 V N . 51885 1 113 . 1 . 1 26 26 ARG H H 1 8.592 0.003 . 1 . . . . . 26 R H . 51885 1 114 . 1 . 1 26 26 ARG C C 13 175.400 0.004 . 1 . . . . . 26 R C . 51885 1 115 . 1 . 1 26 26 ARG CA C 13 54.376 0.028 . 1 . . . . . 26 R CA . 51885 1 116 . 1 . 1 26 26 ARG CB C 13 32.093 0.004 . 1 . . . . . 26 R CB . 51885 1 117 . 1 . 1 26 26 ARG N N 15 121.904 0.064 . 1 . . . . . 26 R N . 51885 1 118 . 1 . 1 27 27 PHE H H 1 9.510 0.002 . 1 . . . . . 27 F H . 51885 1 119 . 1 . 1 27 27 PHE C C 13 174.205 0.057 . 1 . . . . . 27 F C . 51885 1 120 . 1 . 1 27 27 PHE CA C 13 52.029 0.014 . 1 . . . . . 27 F CA . 51885 1 121 . 1 . 1 27 27 PHE CB C 13 39.816 0.005 . 1 . . . . . 27 F CB . 51885 1 122 . 1 . 1 27 27 PHE N N 15 126.548 0.040 . 1 . . . . . 27 F N . 51885 1 123 . 1 . 1 28 28 LYS H H 1 8.599 0.003 . 1 . . . . . 28 K H . 51885 1 124 . 1 . 1 28 28 LYS C C 13 175.594 0.039 . 1 . . . . . 28 K C . 51885 1 125 . 1 . 1 28 28 LYS CA C 13 53.379 0.009 . 1 . . . . . 28 K CA . 51885 1 126 . 1 . 1 28 28 LYS CB C 13 34.568 0.002 . 1 . . . . . 28 K CB . 51885 1 127 . 1 . 1 28 28 LYS N N 15 125.693 0.041 . 1 . . . . . 28 K N . 51885 1 128 . 1 . 1 29 29 VAL H H 1 9.404 0.004 . 1 . . . . . 29 V H . 51885 1 129 . 1 . 1 29 29 VAL C C 13 177.117 0.022 . 1 . . . . . 29 V C . 51885 1 130 . 1 . 1 29 29 VAL CA C 13 63.881 0.021 . 1 . . . . . 29 V CA . 51885 1 131 . 1 . 1 29 29 VAL CB C 13 30.892 0.004 . 1 . . . . . 29 V CB . 51885 1 132 . 1 . 1 29 29 VAL N N 15 130.986 0.030 . 1 . . . . . 29 V N . 51885 1 133 . 1 . 1 30 30 VAL H H 1 9.136 0.002 . 1 . . . . . 30 V H . 51885 1 134 . 1 . 1 30 30 VAL C C 13 175.154 0.033 . 1 . . . . . 30 V C . 51885 1 135 . 1 . 1 30 30 VAL CA C 13 59.213 0.009 . 1 . . . . . 30 V CA . 51885 1 136 . 1 . 1 30 30 VAL CB C 13 35.920 0.004 . 1 . . . . . 30 V CB . 51885 1 137 . 1 . 1 30 30 VAL N N 15 121.738 0.035 . 1 . . . . . 30 V N . 51885 1 138 . 1 . 1 31 31 ASN H H 1 8.679 0.003 . 1 . . . . . 31 N H . 51885 1 139 . 1 . 1 31 31 ASN C C 13 174.476 0.049 . 1 . . . . . 31 N C . 51885 1 140 . 1 . 1 31 31 ASN CA C 13 52.837 0.013 . 1 . . . . . 31 N CA . 51885 1 141 . 1 . 1 31 31 ASN CB C 13 39.871 0.008 . 1 . . . . . 31 N CB . 51885 1 142 . 1 . 1 31 31 ASN N N 15 116.223 0.025 . 1 . . . . . 31 N N . 51885 1 143 . 1 . 1 32 32 SER H H 1 7.271 0.000 . 1 . . . . . 32 S H . 51885 1 144 . 1 . 1 32 32 SER C C 13 170.973 0.000 . 1 . . . . . 32 S C . 51885 1 145 . 1 . 1 32 32 SER CA C 13 56.705 0.000 . 1 . . . . . 32 S CA . 51885 1 146 . 1 . 1 32 32 SER CB C 13 64.613 0.001 . 1 . . . . . 32 S CB . 51885 1 147 . 1 . 1 32 32 SER N N 15 110.002 0.043 . 1 . . . . . 32 S N . 51885 1 148 . 1 . 1 34 34 PRO C C 13 176.201 0.004 . 1 . . . . . 34 P C . 51885 1 149 . 1 . 1 34 34 PRO CA C 13 62.929 0.016 . 1 . . . . . 34 P CA . 51885 1 150 . 1 . 1 34 34 PRO CB C 13 31.856 0.035 . 1 . . . . . 34 P CB . 51885 1 151 . 1 . 1 35 35 ASP H H 1 8.333 0.002 . 1 . . . . . 35 D H . 51885 1 152 . 1 . 1 35 35 ASP C C 13 176.428 0.028 . 1 . . . . . 35 D C . 51885 1 153 . 1 . 1 35 35 ASP CA C 13 57.261 0.002 . 1 . . . . . 35 D CA . 51885 1 154 . 1 . 1 35 35 ASP CB C 13 41.338 0.004 . 1 . . . . . 35 D CB . 51885 1 155 . 1 . 1 35 35 ASP N N 15 119.184 0.037 . 1 . . . . . 35 D N . 51885 1 156 . 1 . 1 36 36 LEU H H 1 7.406 0.013 . 1 . . . . . 36 L H . 51885 1 157 . 1 . 1 36 36 LEU C C 13 175.091 0.025 . 1 . . . . . 36 L C . 51885 1 158 . 1 . 1 36 36 LEU CA C 13 53.745 0.019 . 1 . . . . . 36 L CA . 51885 1 159 . 1 . 1 36 36 LEU CB C 13 48.547 0.003 . 1 . . . . . 36 L CB . 51885 1 160 . 1 . 1 36 36 LEU N N 15 114.965 0.059 . 1 . . . . . 36 L N . 51885 1 161 . 1 . 1 37 37 LYS H H 1 9.824 0.003 . 1 . . . . . 37 K H . 51885 1 162 . 1 . 1 37 37 LYS C C 13 176.675 0.015 . 1 . . . . . 37 K C . 51885 1 163 . 1 . 1 37 37 LYS CA C 13 55.734 0.019 . 1 . . . . . 37 K CA . 51885 1 164 . 1 . 1 37 37 LYS CB C 13 32.297 0.005 . 1 . . . . . 37 K CB . 51885 1 165 . 1 . 1 37 37 LYS N N 15 123.501 0.020 . 1 . . . . . 37 K N . 51885 1 166 . 1 . 1 38 38 VAL H H 1 9.155 0.000 . 1 . . . . . 38 V H . 51885 1 167 . 1 . 1 38 38 VAL C C 13 172.861 0.015 . 1 . . . . . 38 V C . 51885 1 168 . 1 . 1 38 38 VAL CA C 13 59.781 0.019 . 1 . . . . . 38 V CA . 51885 1 169 . 1 . 1 38 38 VAL CB C 13 35.395 0.002 . 1 . . . . . 38 V CB . 51885 1 170 . 1 . 1 38 38 VAL N N 15 124.903 0.021 . 1 . . . . . 38 V N . 51885 1 171 . 1 . 1 39 39 GLN H H 1 7.974 0.007 . 1 . . . . . 39 Q H . 51885 1 172 . 1 . 1 39 39 GLN C C 13 175.419 0.016 . 1 . . . . . 39 Q C . 51885 1 173 . 1 . 1 39 39 GLN CA C 13 53.492 0.073 . 1 . . . . . 39 Q CA . 51885 1 174 . 1 . 1 39 39 GLN CB C 13 32.707 0.005 . 1 . . . . . 39 Q CB . 51885 1 175 . 1 . 1 39 39 GLN N N 15 125.162 0.019 . 1 . . . . . 39 Q N . 51885 1 176 . 1 . 1 40 40 PHE H H 1 9.096 0.004 . 1 . . . . . 40 F H . 51885 1 177 . 1 . 1 40 40 PHE C C 13 176.480 0.070 . 1 . . . . . 40 F C . 51885 1 178 . 1 . 1 40 40 PHE CA C 13 57.849 0.015 . 1 . . . . . 40 F CA . 51885 1 179 . 1 . 1 40 40 PHE CB C 13 38.942 0.006 . 1 . . . . . 40 F CB . 51885 1 180 . 1 . 1 40 40 PHE N N 15 127.337 0.043 . 1 . . . . . 40 F N . 51885 1 181 . 1 . 1 41 41 VAL H H 1 8.902 0.010 . 1 . . . . . 41 V H . 51885 1 182 . 1 . 1 41 41 VAL C C 13 176.527 0.020 . 1 . . . . . 41 V C . 51885 1 183 . 1 . 1 41 41 VAL CA C 13 59.072 0.012 . 1 . . . . . 41 V CA . 51885 1 184 . 1 . 1 41 41 VAL CB C 13 35.773 0.003 . 1 . . . . . 41 V CB . 51885 1 185 . 1 . 1 41 41 VAL N N 15 116.178 0.024 . 1 . . . . . 41 V N . 51885 1 186 . 1 . 1 42 42 THR H H 1 8.802 0.001 . 1 . . . . . 42 T H . 51885 1 187 . 1 . 1 42 42 THR C C 13 173.507 0.000 . 1 . . . . . 42 T C . 51885 1 188 . 1 . 1 42 42 THR CA C 13 61.220 0.000 . 1 . . . . . 42 T CA . 51885 1 189 . 1 . 1 42 42 THR CB C 13 69.289 0.009 . 1 . . . . . 42 T CB . 51885 1 190 . 1 . 1 42 42 THR N N 15 108.794 0.028 . 1 . . . . . 42 T N . 51885 1 191 . 1 . 1 43 43 SER H H 1 7.220 0.000 . 1 . . . . . 43 S H . 51885 1 192 . 1 . 1 43 43 SER C C 13 171.058 0.003 . 1 . . . . . 43 S C . 51885 1 193 . 1 . 1 43 43 SER N N 15 112.355 0.014 . 1 . . . . . 43 S N . 51885 1 194 . 1 . 1 45 45 PRO CA C 13 62.948 0.008 . 1 . . . . . 45 P CA . 51885 1 195 . 1 . 1 45 45 PRO CB C 13 32.526 0.000 . 1 . . . . . 45 P CB . 51885 1 196 . 1 . 1 46 46 ASP H H 1 8.780 0.013 . 1 . . . . . 46 D H . 51885 1 197 . 1 . 1 46 46 ASP C C 13 175.719 0.070 . 1 . . . . . 46 D C . 51885 1 198 . 1 . 1 46 46 ASP CA C 13 57.653 0.008 . 1 . . . . . 46 D CA . 51885 1 199 . 1 . 1 46 46 ASP CB C 13 42.988 0.006 . 1 . . . . . 46 D CB . 51885 1 200 . 1 . 1 46 46 ASP N N 15 117.826 0.084 . 1 . . . . . 46 D N . 51885 1 201 . 1 . 1 47 47 TYR H H 1 7.368 0.002 . 1 . . . . . 47 Y H . 51885 1 202 . 1 . 1 47 47 TYR C C 13 174.135 0.004 . 1 . . . . . 47 Y C . 51885 1 203 . 1 . 1 47 47 TYR CA C 13 56.399 0.036 . 1 . . . . . 47 Y CA . 51885 1 204 . 1 . 1 47 47 TYR CB C 13 43.547 0.004 . 1 . . . . . 47 Y CB . 51885 1 205 . 1 . 1 47 47 TYR N N 15 109.819 0.038 . 1 . . . . . 47 Y N . 51885 1 206 . 1 . 1 48 48 LYS H H 1 9.831 0.004 . 1 . . . . . 48 K H . 51885 1 207 . 1 . 1 48 48 LYS C C 13 175.475 0.072 . 1 . . . . . 48 K C . 51885 1 208 . 1 . 1 48 48 LYS CA C 13 55.393 0.024 . 1 . . . . . 48 K CA . 51885 1 209 . 1 . 1 48 48 LYS CB C 13 33.850 0.007 . 1 . . . . . 48 K CB . 51885 1 210 . 1 . 1 48 48 LYS N N 15 123.556 0.086 . 1 . . . . . 48 K N . 51885 1 211 . 1 . 1 49 49 VAL H H 1 9.255 0.002 . 1 . . . . . 49 V H . 51885 1 212 . 1 . 1 49 49 VAL C C 13 172.557 0.033 . 1 . . . . . 49 V C . 51885 1 213 . 1 . 1 49 49 VAL CA C 13 57.669 0.020 . 1 . . . . . 49 V CA . 51885 1 214 . 1 . 1 49 49 VAL CB C 13 35.264 0.001 . 1 . . . . . 49 V CB . 51885 1 215 . 1 . 1 49 49 VAL N N 15 123.291 0.030 . 1 . . . . . 49 V N . 51885 1 216 . 1 . 1 50 50 LYS H H 1 8.288 0.005 . 1 . . . . . 50 K H . 51885 1 217 . 1 . 1 50 50 LYS C C 13 175.317 0.005 . 1 . . . . . 50 K C . 51885 1 218 . 1 . 1 50 50 LYS CA C 13 54.355 0.038 . 1 . . . . . 50 K CA . 51885 1 219 . 1 . 1 50 50 LYS CB C 13 34.148 0.003 . 1 . . . . . 50 K CB . 51885 1 220 . 1 . 1 50 50 LYS N N 15 130.303 0.030 . 1 . . . . . 50 K N . 51885 1 221 . 1 . 1 51 51 ILE H H 1 8.441 0.005 . 1 . . . . . 51 I H . 51885 1 222 . 1 . 1 51 51 ILE C C 13 176.391 0.039 . 1 . . . . . 51 I C . 51885 1 223 . 1 . 1 51 51 ILE CA C 13 58.669 0.021 . 1 . . . . . 51 I CA . 51885 1 224 . 1 . 1 51 51 ILE CB C 13 35.611 0.010 . 1 . . . . . 51 I CB . 51885 1 225 . 1 . 1 51 51 ILE N N 15 128.231 0.032 . 1 . . . . . 51 I N . 51885 1 226 . 1 . 1 52 52 SER H H 1 8.851 0.004 . 1 . . . . . 52 S H . 51885 1 227 . 1 . 1 52 52 SER C C 13 174.528 0.032 . 1 . . . . . 52 S C . 51885 1 228 . 1 . 1 52 52 SER CA C 13 56.257 0.017 . 1 . . . . . 52 S CA . 51885 1 229 . 1 . 1 52 52 SER CB C 13 65.701 0.004 . 1 . . . . . 52 S CB . 51885 1 230 . 1 . 1 52 52 SER N N 15 122.745 0.018 . 1 . . . . . 52 S N . 51885 1 231 . 1 . 1 53 53 ASN H H 1 8.708 0.008 . 1 . . . . . 53 N H . 51885 1 232 . 1 . 1 53 53 ASN C C 13 174.673 0.034 . 1 . . . . . 53 N C . 51885 1 233 . 1 . 1 53 53 ASN CA C 13 53.085 0.005 . 1 . . . . . 53 N CA . 51885 1 234 . 1 . 1 53 53 ASN CB C 13 38.682 0.008 . 1 . . . . . 53 N CB . 51885 1 235 . 1 . 1 53 53 ASN N N 15 123.497 0.042 . 1 . . . . . 53 N N . 51885 1 236 . 1 . 1 54 54 SER H H 1 8.344 0.007 . 1 . . . . . 54 S H . 51885 1 237 . 1 . 1 54 54 SER C C 13 174.477 0.030 . 1 . . . . . 54 S C . 51885 1 238 . 1 . 1 54 54 SER CA C 13 55.494 0.015 . 1 . . . . . 54 S CA . 51885 1 239 . 1 . 1 54 54 SER CB C 13 64.796 0.006 . 1 . . . . . 54 S CB . 51885 1 240 . 1 . 1 54 54 SER N N 15 114.097 0.016 . 1 . . . . . 54 S N . 51885 1 241 . 1 . 1 55 55 SER H H 1 8.445 0.025 . 1 . . . . . 55 S H . 51885 1 242 . 1 . 1 55 55 SER C C 13 174.380 0.017 . 1 . . . . . 55 S C . 51885 1 243 . 1 . 1 55 55 SER CA C 13 57.696 0.009 . 1 . . . . . 55 S CA . 51885 1 244 . 1 . 1 55 55 SER CB C 13 62.946 0.007 . 1 . . . . . 55 S CB . 51885 1 245 . 1 . 1 55 55 SER N N 15 121.850 0.014 . 1 . . . . . 55 S N . 51885 1 246 . 1 . 1 56 56 SER H H 1 7.542 0.003 . 1 . . . . . 56 S H . 51885 1 247 . 1 . 1 56 56 SER C C 13 173.724 0.026 . 1 . . . . . 56 S C . 51885 1 248 . 1 . 1 56 56 SER CA C 13 58.926 0.016 . 1 . . . . . 56 S CA . 51885 1 249 . 1 . 1 56 56 SER CB C 13 63.193 0.002 . 1 . . . . . 56 S CB . 51885 1 250 . 1 . 1 56 56 SER N N 15 118.598 0.020 . 1 . . . . . 56 S N . 51885 1 251 . 1 . 1 57 57 PHE H H 1 8.611 0.003 . 1 . . . . . 57 F H . 51885 1 252 . 1 . 1 57 57 PHE C C 13 175.420 0.041 . 1 . . . . . 57 F C . 51885 1 253 . 1 . 1 57 57 PHE CA C 13 58.571 0.013 . 1 . . . . . 57 F CA . 51885 1 254 . 1 . 1 57 57 PHE CB C 13 35.784 0.014 . 1 . . . . . 57 F CB . 51885 1 255 . 1 . 1 57 57 PHE N N 15 115.563 0.036 . 1 . . . . . 57 F N . 51885 1 256 . 1 . 1 58 58 CYS H H 1 7.886 0.002 . 1 . . . . . 58 C H . 51885 1 257 . 1 . 1 58 58 CYS C C 13 176.733 0.034 . 1 . . . . . 58 C C . 51885 1 258 . 1 . 1 58 58 CYS CA C 13 60.443 0.042 . 1 . . . . . 58 C CA . 51885 1 259 . 1 . 1 58 58 CYS CB C 13 28.621 0.009 . 1 . . . . . 58 C CB . 51885 1 260 . 1 . 1 58 58 CYS N N 15 116.457 0.029 . 1 . . . . . 58 C N . 51885 1 261 . 1 . 1 59 59 GLU H H 1 9.292 0.002 . 1 . . . . . 59 E H . 51885 1 262 . 1 . 1 59 59 GLU C C 13 175.727 0.029 . 1 . . . . . 59 E C . 51885 1 263 . 1 . 1 59 59 GLU CA C 13 58.458 0.017 . 1 . . . . . 59 E CA . 51885 1 264 . 1 . 1 59 59 GLU CB C 13 31.287 0.009 . 1 . . . . . 59 E CB . 51885 1 265 . 1 . 1 59 59 GLU N N 15 123.982 0.046 . 1 . . . . . 59 E N . 51885 1 266 . 1 . 1 60 60 GLU H H 1 7.166 0.001 . 1 . . . . . 60 E H . 51885 1 267 . 1 . 1 60 60 GLU C C 13 174.054 0.049 . 1 . . . . . 60 E C . 51885 1 268 . 1 . 1 60 60 GLU CA C 13 54.943 0.019 . 1 . . . . . 60 E CA . 51885 1 269 . 1 . 1 60 60 GLU CB C 13 33.342 0.002 . 1 . . . . . 60 E CB . 51885 1 270 . 1 . 1 60 60 GLU N N 15 112.865 0.135 . 1 . . . . . 60 E N . 51885 1 271 . 1 . 1 61 61 THR H H 1 9.081 0.003 . 1 . . . . . 61 T H . 51885 1 272 . 1 . 1 61 61 THR C C 13 173.620 0.026 . 1 . . . . . 61 T C . 51885 1 273 . 1 . 1 61 61 THR CA C 13 62.196 0.026 . 1 . . . . . 61 T CA . 51885 1 274 . 1 . 1 61 61 THR CB C 13 69.970 0.004 . 1 . . . . . 61 T CB . 51885 1 275 . 1 . 1 61 61 THR N N 15 120.485 0.074 . 1 . . . . . 61 T N . 51885 1 276 . 1 . 1 62 62 ILE H H 1 9.510 0.006 . 1 . . . . . 62 I H . 51885 1 277 . 1 . 1 62 62 ILE C C 13 175.155 0.032 . 1 . . . . . 62 I C . 51885 1 278 . 1 . 1 62 62 ILE CA C 13 60.577 0.010 . 1 . . . . . 62 I CA . 51885 1 279 . 1 . 1 62 62 ILE CB C 13 41.610 0.009 . 1 . . . . . 62 I CB . 51885 1 280 . 1 . 1 62 62 ILE N N 15 130.320 0.021 . 1 . . . . . 62 I N . 51885 1 281 . 1 . 1 63 63 LYS H H 1 9.827 0.003 . 1 . . . . . 63 K H . 51885 1 282 . 1 . 1 63 63 LYS C C 13 177.477 0.018 . 1 . . . . . 63 K C . 51885 1 283 . 1 . 1 63 63 LYS CA C 13 56.044 0.010 . 1 . . . . . 63 K CA . 51885 1 284 . 1 . 1 63 63 LYS CB C 13 32.084 0.007 . 1 . . . . . 63 K CB . 51885 1 285 . 1 . 1 63 63 LYS N N 15 129.398 0.028 . 1 . . . . . 63 K N . 51885 1 286 . 1 . 1 64 64 ILE H H 1 9.297 0.002 . 1 . . . . . 64 I H . 51885 1 287 . 1 . 1 64 64 ILE C C 13 173.083 0.037 . 1 . . . . . 64 I C . 51885 1 288 . 1 . 1 64 64 ILE CA C 13 57.953 0.008 . 1 . . . . . 64 I CA . 51885 1 289 . 1 . 1 64 64 ILE CB C 13 41.339 0.001 . 1 . . . . . 64 I CB . 51885 1 290 . 1 . 1 64 64 ILE N N 15 119.768 0.031 . 1 . . . . . 64 I N . 51885 1 291 . 1 . 1 65 65 GLN H H 1 7.927 0.003 . 1 . . . . . 65 Q H . 51885 1 292 . 1 . 1 65 65 GLN C C 13 174.941 0.019 . 1 . . . . . 65 Q C . 51885 1 293 . 1 . 1 65 65 GLN CA C 13 53.654 0.015 . 1 . . . . . 65 Q CA . 51885 1 294 . 1 . 1 65 65 GLN CB C 13 32.614 0.002 . 1 . . . . . 65 Q CB . 51885 1 295 . 1 . 1 65 65 GLN N N 15 122.479 0.028 . 1 . . . . . 65 Q N . 51885 1 296 . 1 . 1 66 66 VAL H H 1 9.115 0.007 . 1 . . . . . 66 V H . 51885 1 297 . 1 . 1 66 66 VAL C C 13 176.504 0.034 . 1 . . . . . 66 V C . 51885 1 298 . 1 . 1 66 66 VAL CA C 13 62.785 0.025 . 1 . . . . . 66 V CA . 51885 1 299 . 1 . 1 66 66 VAL CB C 13 31.124 0.007 . 1 . . . . . 66 V CB . 51885 1 300 . 1 . 1 66 66 VAL N N 15 129.741 0.034 . 1 . . . . . 66 V N . 51885 1 301 . 1 . 1 67 67 VAL H H 1 8.934 0.004 . 1 . . . . . 67 V H . 51885 1 302 . 1 . 1 67 67 VAL C C 13 175.990 0.030 . 1 . . . . . 67 V C . 51885 1 303 . 1 . 1 67 67 VAL CA C 13 58.917 0.014 . 1 . . . . . 67 V CA . 51885 1 304 . 1 . 1 67 67 VAL CB C 13 35.582 0.005 . 1 . . . . . 67 V CB . 51885 1 305 . 1 . 1 67 67 VAL N N 15 121.515 0.029 . 1 . . . . . 67 V N . 51885 1 306 . 1 . 1 68 68 THR H H 1 8.665 0.008 . 1 . . . . . 68 T H . 51885 1 307 . 1 . 1 68 68 THR C C 13 173.577 0.018 . 1 . . . . . 68 T C . 51885 1 308 . 1 . 1 68 68 THR CA C 13 61.023 0.049 . 1 . . . . . 68 T CA . 51885 1 309 . 1 . 1 68 68 THR CB C 13 69.297 0.010 . 1 . . . . . 68 T CB . 51885 1 310 . 1 . 1 68 68 THR N N 15 107.825 0.030 . 1 . . . . . 68 T N . 51885 1 311 . 1 . 1 69 69 SER H H 1 7.229 0.012 . 1 . . . . . 69 S H . 51885 1 312 . 1 . 1 69 69 SER C C 13 171.122 0.108 . 1 . . . . . 69 S C . 51885 1 313 . 1 . 1 69 69 SER CA C 13 56.989 0.012 . 1 . . . . . 69 S CA . 51885 1 314 . 1 . 1 69 69 SER CB C 13 64.831 0.003 . 1 . . . . . 69 S CB . 51885 1 315 . 1 . 1 69 69 SER N N 15 112.334 0.060 . 1 . . . . . 69 S N . 51885 1 316 . 1 . 1 70 70 PHE H H 1 8.619 0.000 . 1 . . . . . 70 F H . 51885 1 317 . 1 . 1 70 70 PHE C C 13 172.454 0.000 . 1 . . . . . 70 F C . 51885 1 318 . 1 . 1 70 70 PHE CB C 13 37.702 0.009 . 1 . . . . . 70 F CB . 51885 1 319 . 1 . 1 70 70 PHE N N 15 115.698 0.044 . 1 . . . . . 70 F N . 51885 1 320 . 1 . 1 72 72 ASP C C 13 176.423 0.000 . 1 . . . . . 72 D C . 51885 1 321 . 1 . 1 72 72 ASP CA C 13 57.210 0.046 . 1 . . . . . 72 D CA . 51885 1 322 . 1 . 1 72 72 ASP CB C 13 43.315 0.018 . 1 . . . . . 72 D CB . 51885 1 323 . 1 . 1 73 73 VAL H H 1 7.622 0.002 . 1 . . . . . 73 V H . 51885 1 324 . 1 . 1 73 73 VAL C C 13 171.628 0.015 . 1 . . . . . 73 V C . 51885 1 325 . 1 . 1 73 73 VAL CA C 13 59.537 0.006 . 1 . . . . . 73 V CA . 51885 1 326 . 1 . 1 73 73 VAL CB C 13 35.861 0.002 . 1 . . . . . 73 V CB . 51885 1 327 . 1 . 1 73 73 VAL N N 15 112.740 0.026 . 1 . . . . . 73 V N . 51885 1 328 . 1 . 1 74 74 LYS H H 1 9.804 0.003 . 1 . . . . . 74 K H . 51885 1 329 . 1 . 1 74 74 LYS C C 13 176.637 0.022 . 1 . . . . . 74 K C . 51885 1 330 . 1 . 1 74 74 LYS CA C 13 54.615 0.010 . 1 . . . . . 74 K CA . 51885 1 331 . 1 . 1 74 74 LYS CB C 13 33.780 0.006 . 1 . . . . . 74 K CB . 51885 1 332 . 1 . 1 74 74 LYS N N 15 127.055 0.025 . 1 . . . . . 74 K N . 51885 1 333 . 1 . 1 75 75 LEU H H 1 9.046 0.002 . 1 . . . . . 75 L H . 51885 1 334 . 1 . 1 75 75 LEU C C 13 174.806 0.030 . 1 . . . . . 75 L C . 51885 1 335 . 1 . 1 75 75 LEU CA C 13 52.351 0.019 . 1 . . . . . 75 L CA . 51885 1 336 . 1 . 1 75 75 LEU CB C 13 45.176 0.002 . 1 . . . . . 75 L CB . 51885 1 337 . 1 . 1 75 75 LEU N N 15 123.837 0.045 . 1 . . . . . 75 L N . 51885 1 338 . 1 . 1 76 76 GLN H H 1 8.416 0.008 . 1 . . . . . 76 Q H . 51885 1 339 . 1 . 1 76 76 GLN C C 13 175.673 0.024 . 1 . . . . . 76 Q C . 51885 1 340 . 1 . 1 76 76 GLN CA C 13 53.430 0.067 . 1 . . . . . 76 Q CA . 51885 1 341 . 1 . 1 76 76 GLN CB C 13 32.260 0.004 . 1 . . . . . 76 Q CB . 51885 1 342 . 1 . 1 76 76 GLN N N 15 123.269 0.030 . 1 . . . . . 76 Q N . 51885 1 343 . 1 . 1 77 77 LYS H H 1 9.229 0.005 . 1 . . . . . 77 K H . 51885 1 344 . 1 . 1 77 77 LYS C C 13 176.494 0.035 . 1 . . . . . 77 K C . 51885 1 345 . 1 . 1 77 77 LYS CA C 13 57.103 0.111 . 1 . . . . . 77 K CA . 51885 1 346 . 1 . 1 77 77 LYS CB C 13 32.424 0.005 . 1 . . . . . 77 K CB . 51885 1 347 . 1 . 1 77 77 LYS N N 15 129.151 0.032 . 1 . . . . . 77 K N . 51885 1 348 . 1 . 1 78 78 VAL H H 1 8.782 0.002 . 1 . . . . . 78 V H . 51885 1 349 . 1 . 1 78 78 VAL C C 13 176.160 0.009 . 1 . . . . . 78 V C . 51885 1 350 . 1 . 1 78 78 VAL CA C 13 59.189 0.012 . 1 . . . . . 78 V CA . 51885 1 351 . 1 . 1 78 78 VAL CB C 13 35.842 0.003 . 1 . . . . . 78 V CB . 51885 1 352 . 1 . 1 78 78 VAL N N 15 117.910 0.033 . 1 . . . . . 78 V N . 51885 1 353 . 1 . 1 79 79 THR H H 1 8.758 0.009 . 1 . . . . . 79 T H . 51885 1 354 . 1 . 1 79 79 THR C C 13 174.792 0.030 . 1 . . . . . 79 T C . 51885 1 355 . 1 . 1 79 79 THR CA C 13 62.254 0.031 . 1 . . . . . 79 T CA . 51885 1 356 . 1 . 1 79 79 THR CB C 13 69.374 0.010 . 1 . . . . . 79 T CB . 51885 1 357 . 1 . 1 79 79 THR N N 15 110.444 0.021 . 1 . . . . . 79 T N . 51885 1 358 . 1 . 1 80 80 SER H H 1 7.400 0.004 . 1 . . . . . 80 S H . 51885 1 359 . 1 . 1 80 80 SER C C 13 171.730 0.028 . 1 . . . . . 80 S C . 51885 1 360 . 1 . 1 80 80 SER CA C 13 57.074 0.018 . 1 . . . . . 80 S CA . 51885 1 361 . 1 . 1 80 80 SER CB C 13 64.670 0.001 . 1 . . . . . 80 S CB . 51885 1 362 . 1 . 1 80 80 SER N N 15 113.897 0.037 . 1 . . . . . 80 S N . 51885 1 363 . 1 . 1 81 81 PHE H H 1 8.448 0.002 . 1 . . . . . 81 F H . 51885 1 364 . 1 . 1 81 81 PHE C C 13 175.898 0.045 . 1 . . . . . 81 F C . 51885 1 365 . 1 . 1 81 81 PHE CA C 13 58.774 0.004 . 1 . . . . . 81 F CA . 51885 1 366 . 1 . 1 81 81 PHE CB C 13 36.751 0.010 . 1 . . . . . 81 F CB . 51885 1 367 . 1 . 1 81 81 PHE N N 15 116.619 0.055 . 1 . . . . . 81 F N . 51885 1 368 . 1 . 1 82 82 GLY H H 1 8.460 0.001 . 1 . . . . . 82 G H . 51885 1 369 . 1 . 1 82 82 GLY C C 13 173.830 0.011 . 1 . . . . . 82 G C . 51885 1 370 . 1 . 1 82 82 GLY CA C 13 44.462 0.012 . 1 . . . . . 82 G CA . 51885 1 371 . 1 . 1 82 82 GLY N N 15 105.840 0.046 . 1 . . . . . 82 G N . 51885 1 372 . 1 . 1 83 83 ASP H H 1 9.150 0.014 . 1 . . . . . 83 D H . 51885 1 373 . 1 . 1 83 83 ASP C C 13 175.390 0.033 . 1 . . . . . 83 D C . 51885 1 374 . 1 . 1 83 83 ASP CA C 13 58.067 0.029 . 1 . . . . . 83 D CA . 51885 1 375 . 1 . 1 83 83 ASP CB C 13 42.822 0.002 . 1 . . . . . 83 D CB . 51885 1 376 . 1 . 1 83 83 ASP N N 15 121.026 0.054 . 1 . . . . . 83 D N . 51885 1 377 . 1 . 1 84 84 PHE H H 1 7.580 0.003 . 1 . . . . . 84 F H . 51885 1 378 . 1 . 1 84 84 PHE C C 13 172.119 0.025 . 1 . . . . . 84 F C . 51885 1 379 . 1 . 1 84 84 PHE CA C 13 55.992 0.014 . 1 . . . . . 84 F CA . 51885 1 380 . 1 . 1 84 84 PHE CB C 13 39.787 0.003 . 1 . . . . . 84 F CB . 51885 1 381 . 1 . 1 84 84 PHE N N 15 111.223 0.042 . 1 . . . . . 84 F N . 51885 1 382 . 1 . 1 85 85 GLU H H 1 8.798 0.003 . 1 . . . . . 85 E H . 51885 1 383 . 1 . 1 85 85 GLU C C 13 174.641 0.020 . 1 . . . . . 85 E C . 51885 1 384 . 1 . 1 85 85 GLU CA C 13 53.998 0.007 . 1 . . . . . 85 E CA . 51885 1 385 . 1 . 1 85 85 GLU CB C 13 33.827 0.002 . 1 . . . . . 85 E CB . 51885 1 386 . 1 . 1 85 85 GLU N N 15 120.913 0.036 . 1 . . . . . 85 E N . 51885 1 387 . 1 . 1 86 86 ALA H H 1 8.656 0.002 . 1 . . . . . 86 A H . 51885 1 388 . 1 . 1 86 86 ALA C C 13 175.637 0.007 . 1 . . . . . 86 A C . 51885 1 389 . 1 . 1 86 86 ALA CA C 13 50.309 0.037 . 1 . . . . . 86 A CA . 51885 1 390 . 1 . 1 86 86 ALA CB C 13 23.285 0.003 . 1 . . . . . 86 A CB . 51885 1 391 . 1 . 1 86 86 ALA N N 15 122.128 0.055 . 1 . . . . . 86 A N . 51885 1 392 . 1 . 1 87 87 TYR H H 1 8.231 0.008 . 1 . . . . . 87 Y H . 51885 1 393 . 1 . 1 87 87 TYR C C 13 173.798 0.023 . 1 . . . . . 87 Y C . 51885 1 394 . 1 . 1 87 87 TYR CA C 13 56.585 0.027 . 1 . . . . . 87 Y CA . 51885 1 395 . 1 . 1 87 87 TYR CB C 13 41.390 0.003 . 1 . . . . . 87 Y CB . 51885 1 396 . 1 . 1 87 87 TYR N N 15 123.398 0.043 . 1 . . . . . 87 Y N . 51885 1 397 . 1 . 1 88 88 ILE H H 1 8.215 0.011 . 1 . . . . . 88 I H . 51885 1 398 . 1 . 1 88 88 ILE C C 13 173.715 0.035 . 1 . . . . . 88 I C . 51885 1 399 . 1 . 1 88 88 ILE CA C 13 60.788 0.021 . 1 . . . . . 88 I CA . 51885 1 400 . 1 . 1 88 88 ILE CB C 13 38.735 0.007 . 1 . . . . . 88 I CB . 51885 1 401 . 1 . 1 88 88 ILE N N 15 128.073 0.052 . 1 . . . . . 88 I N . 51885 1 402 . 1 . 1 89 89 ASP H H 1 8.665 0.000 . 1 . . . . . 89 D H . 51885 1 403 . 1 . 1 89 89 ASP C C 13 179.620 0.000 . 1 . . . . . 89 D C . 51885 1 404 . 1 . 1 89 89 ASP CA C 13 55.286 0.000 . 1 . . . . . 89 D CA . 51885 1 405 . 1 . 1 89 89 ASP CB C 13 43.093 0.003 . 1 . . . . . 89 D CB . 51885 1 406 . 1 . 1 89 89 ASP N N 15 132.610 0.035 . 1 . . . . . 89 D N . 51885 1 stop_ save_