data_51048 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51048 _Entry.Title ; Backbone chemical shift assignments for the post-fusion six-helix bundle (6HB) state of SARS-CoV-2 S2 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-30 _Entry.Accession_date 2021-07-30 _Entry.Last_release_date 2021-07-30 _Entry.Original_release_date 2021-07-30 _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 'Backbone chemical shifts of SARS-CoV-2 S2 protein in its post-fusion 6HB state.' _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 'Sai Chaitanya' Chiliveri . . . 0000-0002-2113-1021 51048 2 Ad Bax . . . 0000-0002-9809-5700 51048 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51048 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 51048 '15N chemical shifts' 93 51048 '1H chemical shifts' 93 51048 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 1 . . 2021-10-13 . original BMRB . 51048 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30931 'Membrane bound structure of HR1 domain of SARS-CoV-2 spike protein' 51048 PDB 7R95 . 51048 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51048 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34623907 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Transient lipid-bound states of spike protein heptad repeats provide insights into SARS-CoV-2 membrane fusion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 7 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 eabk2226 _Citation.Page_last eabk2226 _Citation.Year 2021 _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 'Sai Chaitanya' Chiliveri S. C. . . 51048 1 2 John Louis J. M. . . 51048 1 3 Rodolfo Ghirlando R. . . . 51048 1 4 Ad Bax A. . . . 51048 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51048 _Assembly.ID 1 _Assembly.Name 'SARS-CoV-2 S2 6HB' _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 10278 _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 6HB 1 $entity_1 . . yes native no no . . . 51048 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51048 _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 ; GSWNQKLIANQFNSAIGKIQ DSLSSTASALGKLQDVVNQN AQALNTLVKQSGLVPRGSGG INASVVNIQKEIDRLNEVAK NLNESLIDLQELGKYE ; _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 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB QHD43416.1 . 'surface glycoprotein' . . . . . . . . . . . . . . 51048 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 . GLY . 51048 1 2 . SER . 51048 1 3 . TRP . 51048 1 4 . ASN . 51048 1 5 . GLN . 51048 1 6 . LYS . 51048 1 7 . LEU . 51048 1 8 . ILE . 51048 1 9 . ALA . 51048 1 10 . ASN . 51048 1 11 . GLN . 51048 1 12 . PHE . 51048 1 13 . ASN . 51048 1 14 . SER . 51048 1 15 . ALA . 51048 1 16 . ILE . 51048 1 17 . GLY . 51048 1 18 . LYS . 51048 1 19 . ILE . 51048 1 20 . GLN . 51048 1 21 . ASP . 51048 1 22 . SER . 51048 1 23 . LEU . 51048 1 24 . SER . 51048 1 25 . SER . 51048 1 26 . THR . 51048 1 27 . ALA . 51048 1 28 . SER . 51048 1 29 . ALA . 51048 1 30 . LEU . 51048 1 31 . GLY . 51048 1 32 . LYS . 51048 1 33 . LEU . 51048 1 34 . GLN . 51048 1 35 . ASP . 51048 1 36 . VAL . 51048 1 37 . VAL . 51048 1 38 . ASN . 51048 1 39 . GLN . 51048 1 40 . ASN . 51048 1 41 . ALA . 51048 1 42 . GLN . 51048 1 43 . ALA . 51048 1 44 . LEU . 51048 1 45 . ASN . 51048 1 46 . THR . 51048 1 47 . LEU . 51048 1 48 . VAL . 51048 1 49 . LYS . 51048 1 50 . GLN . 51048 1 51 . SER . 51048 1 52 . GLY . 51048 1 53 . LEU . 51048 1 54 . VAL . 51048 1 55 . PRO . 51048 1 56 . ARG . 51048 1 57 . GLY . 51048 1 58 . SER . 51048 1 59 . GLY . 51048 1 60 . GLY . 51048 1 61 . ILE . 51048 1 62 . ASN . 51048 1 63 . ALA . 51048 1 64 . SER . 51048 1 65 . VAL . 51048 1 66 . VAL . 51048 1 67 . ASN . 51048 1 68 . ILE . 51048 1 69 . GLN . 51048 1 70 . LYS . 51048 1 71 . GLU . 51048 1 72 . ILE . 51048 1 73 . ASP . 51048 1 74 . ARG . 51048 1 75 . LEU . 51048 1 76 . ASN . 51048 1 77 . GLU . 51048 1 78 . VAL . 51048 1 79 . ALA . 51048 1 80 . LYS . 51048 1 81 . ASN . 51048 1 82 . LEU . 51048 1 83 . ASN . 51048 1 84 . GLU . 51048 1 85 . SER . 51048 1 86 . LEU . 51048 1 87 . ILE . 51048 1 88 . ASP . 51048 1 89 . LEU . 51048 1 90 . GLN . 51048 1 91 . GLU . 51048 1 92 . LEU . 51048 1 93 . GLY . 51048 1 94 . LYS . 51048 1 95 . TYR . 51048 1 96 . GLU . 51048 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51048 1 . SER 2 2 51048 1 . TRP 3 3 51048 1 . ASN 4 4 51048 1 . GLN 5 5 51048 1 . LYS 6 6 51048 1 . LEU 7 7 51048 1 . ILE 8 8 51048 1 . ALA 9 9 51048 1 . ASN 10 10 51048 1 . GLN 11 11 51048 1 . PHE 12 12 51048 1 . ASN 13 13 51048 1 . SER 14 14 51048 1 . ALA 15 15 51048 1 . ILE 16 16 51048 1 . GLY 17 17 51048 1 . LYS 18 18 51048 1 . ILE 19 19 51048 1 . GLN 20 20 51048 1 . ASP 21 21 51048 1 . SER 22 22 51048 1 . LEU 23 23 51048 1 . SER 24 24 51048 1 . SER 25 25 51048 1 . THR 26 26 51048 1 . ALA 27 27 51048 1 . SER 28 28 51048 1 . ALA 29 29 51048 1 . LEU 30 30 51048 1 . GLY 31 31 51048 1 . LYS 32 32 51048 1 . LEU 33 33 51048 1 . GLN 34 34 51048 1 . ASP 35 35 51048 1 . VAL 36 36 51048 1 . VAL 37 37 51048 1 . ASN 38 38 51048 1 . GLN 39 39 51048 1 . ASN 40 40 51048 1 . ALA 41 41 51048 1 . GLN 42 42 51048 1 . ALA 43 43 51048 1 . LEU 44 44 51048 1 . ASN 45 45 51048 1 . THR 46 46 51048 1 . LEU 47 47 51048 1 . VAL 48 48 51048 1 . LYS 49 49 51048 1 . GLN 50 50 51048 1 . SER 51 51 51048 1 . GLY 52 52 51048 1 . LEU 53 53 51048 1 . VAL 54 54 51048 1 . PRO 55 55 51048 1 . ARG 56 56 51048 1 . GLY 57 57 51048 1 . SER 58 58 51048 1 . GLY 59 59 51048 1 . GLY 60 60 51048 1 . ILE 61 61 51048 1 . ASN 62 62 51048 1 . ALA 63 63 51048 1 . SER 64 64 51048 1 . VAL 65 65 51048 1 . VAL 66 66 51048 1 . ASN 67 67 51048 1 . ILE 68 68 51048 1 . GLN 69 69 51048 1 . LYS 70 70 51048 1 . GLU 71 71 51048 1 . ILE 72 72 51048 1 . ASP 73 73 51048 1 . ARG 74 74 51048 1 . LEU 75 75 51048 1 . ASN 76 76 51048 1 . GLU 77 77 51048 1 . VAL 78 78 51048 1 . ALA 79 79 51048 1 . LYS 80 80 51048 1 . ASN 81 81 51048 1 . LEU 82 82 51048 1 . ASN 83 83 51048 1 . GLU 84 84 51048 1 . SER 85 85 51048 1 . LEU 86 86 51048 1 . ILE 87 87 51048 1 . ASP 88 88 51048 1 . LEU 89 89 51048 1 . GLN 90 90 51048 1 . GLU 91 91 51048 1 . LEU 92 92 51048 1 . GLY 93 93 51048 1 . LYS 94 94 51048 1 . TYR 95 95 51048 1 . GLU 96 96 51048 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 51048 _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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 51048 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 51048 _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 . . pJ414 . . . 51048 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51048 _Sample.ID 1 _Sample.Name DCN _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM 13C/15N/2H 6HB' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 S2 6HB' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.4 . . mM . . . . 51048 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 51048 1 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 51048 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 51048 _Sample_condition_list.ID 1 _Sample_condition_list.Name Condition_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 51048 1 pH 6 . pH 51048 1 pressure 1 . atm 51048 1 temperature 308 . K 51048 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51048 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51048 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51048 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51048 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51048 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51048 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 51048 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51048 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51048 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51048 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51048 1 4 '3D 15N-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51048 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 51048 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . . . 51048 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51048 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . 51048 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 51048 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Shifts_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 TROSY' . . . 51048 1 2 '3D HNCO' . . . 51048 1 3 '3D HNCA' . . . 51048 1 4 '3D 15N-separated NOESY' . . . 51048 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 . . 51048 1 2 $software_2 . . 51048 1 3 $software_3 . . 51048 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 TRP H H 1 8.635 . . . . . . . . 3 W HN . 51048 1 2 . 1 . 1 3 3 TRP C C 13 177.190 . . . . . . . . 3 W C . 51048 1 3 . 1 . 1 3 3 TRP CA C 13 59.22 . . . . . . . . 3 W CA . 51048 1 4 . 1 . 1 3 3 TRP N N 15 124.034 . . . . . . . . 3 W N . 51048 1 5 . 1 . 1 4 4 ASN H H 1 8.698 . . . . . . . . 4 N HN . 51048 1 6 . 1 . 1 4 4 ASN C C 13 176.610 . . . . . . . . 4 N C . 51048 1 7 . 1 . 1 4 4 ASN CA C 13 54.53 . . . . . . . . 4 N CA . 51048 1 8 . 1 . 1 4 4 ASN N N 15 118.292 . . . . . . . . 4 N N . 51048 1 9 . 1 . 1 5 5 GLN H H 1 7.938 . . . . . . . . 5 Q HN . 51048 1 10 . 1 . 1 5 5 GLN C C 13 176.950 . . . . . . . . 5 Q C . 51048 1 11 . 1 . 1 5 5 GLN CA C 13 58.98 . . . . . . . . 5 Q CA . 51048 1 12 . 1 . 1 5 5 GLN N N 15 118.998 . . . . . . . . 5 Q N . 51048 1 13 . 1 . 1 6 6 LYS H H 1 7.718 . . . . . . . . 6 K HN . 51048 1 14 . 1 . 1 6 6 LYS C C 13 177.580 . . . . . . . . 6 K C . 51048 1 15 . 1 . 1 6 6 LYS CA C 13 59.63 . . . . . . . . 6 K CA . 51048 1 16 . 1 . 1 6 6 LYS N N 15 118.284 . . . . . . . . 6 K N . 51048 1 17 . 1 . 1 7 7 LEU H H 1 7.558 . . . . . . . . 7 L HN . 51048 1 18 . 1 . 1 7 7 LEU C C 13 178.910 . . . . . . . . 7 L C . 51048 1 19 . 1 . 1 7 7 LEU CA C 13 58.33 . . . . . . . . 7 L CA . 51048 1 20 . 1 . 1 7 7 LEU N N 15 120.227 . . . . . . . . 7 L N . 51048 1 21 . 1 . 1 8 8 ILE H H 1 7.660 . . . . . . . . 8 I HN . 51048 1 22 . 1 . 1 8 8 ILE C C 13 177.000 . . . . . . . . 8 I C . 51048 1 23 . 1 . 1 8 8 ILE CA C 13 65.30 . . . . . . . . 8 I CA . 51048 1 24 . 1 . 1 8 8 ILE N N 15 116.856 . . . . . . . . 8 I N . 51048 1 25 . 1 . 1 9 9 ALA H H 1 8.020 . . . . . . . . 9 A HN . 51048 1 26 . 1 . 1 9 9 ALA C C 13 178.520 . . . . . . . . 9 A C . 51048 1 27 . 1 . 1 9 9 ALA CA C 13 55.42 . . . . . . . . 9 A CA . 51048 1 28 . 1 . 1 9 9 ALA N N 15 119.114 . . . . . . . . 9 A N . 51048 1 29 . 1 . 1 10 10 ASN H H 1 8.537 . . . . . . . . 10 N HN . 51048 1 30 . 1 . 1 10 10 ASN C C 13 179.180 . . . . . . . . 10 N C . 51048 1 31 . 1 . 1 10 10 ASN CA C 13 56.55 . . . . . . . . 10 N CA . 51048 1 32 . 1 . 1 10 10 ASN N N 15 115.060 . . . . . . . . 10 N N . 51048 1 33 . 1 . 1 11 11 GLN H H 1 8.370 . . . . . . . . 11 Q HN . 51048 1 34 . 1 . 1 11 11 GLN C C 13 178.850 . . . . . . . . 11 Q C . 51048 1 35 . 1 . 1 11 11 GLN CA C 13 58.55 . . . . . . . . 11 Q CA . 51048 1 36 . 1 . 1 11 11 GLN N N 15 120.375 . . . . . . . . 11 Q N . 51048 1 37 . 1 . 1 12 12 PHE H H 1 8.504 . . . . . . . . 12 F HN . 51048 1 38 . 1 . 1 12 12 PHE C C 13 176.530 . . . . . . . . 12 F C . 51048 1 39 . 1 . 1 12 12 PHE CA C 13 61.79 . . . . . . . . 12 F CA . 51048 1 40 . 1 . 1 12 12 PHE N N 15 121.280 . . . . . . . . 12 F N . 51048 1 41 . 1 . 1 13 13 ASN H H 1 8.971 . . . . . . . . 13 N HN . 51048 1 42 . 1 . 1 13 13 ASN C C 13 179.820 . . . . . . . . 13 N C . 51048 1 43 . 1 . 1 13 13 ASN CA C 13 55.63 . . . . . . . . 13 N CA . 51048 1 44 . 1 . 1 13 13 ASN N N 15 118.731 . . . . . . . . 13 N N . 51048 1 45 . 1 . 1 14 14 SER H H 1 8.224 . . . . . . . . 14 S HN . 51048 1 46 . 1 . 1 14 14 SER C C 13 177.290 . . . . . . . . 14 S C . 51048 1 47 . 1 . 1 14 14 SER CA C 13 60.86 . . . . . . . . 14 S CA . 51048 1 48 . 1 . 1 14 14 SER N N 15 116.056 . . . . . . . . 14 S N . 51048 1 49 . 1 . 1 15 15 ALA H H 1 8.270 . . . . . . . . 15 A HN . 51048 1 50 . 1 . 1 15 15 ALA C C 13 179.480 . . . . . . . . 15 A C . 51048 1 51 . 1 . 1 15 15 ALA CA C 13 55.40 . . . . . . . . 15 A CA . 51048 1 52 . 1 . 1 15 15 ALA N N 15 125.006 . . . . . . . . 15 A N . 51048 1 53 . 1 . 1 16 16 ILE H H 1 8.324 . . . . . . . . 16 I HN . 51048 1 54 . 1 . 1 16 16 ILE C C 13 178.340 . . . . . . . . 16 I C . 51048 1 55 . 1 . 1 16 16 ILE CA C 13 62.83 . . . . . . . . 16 I CA . 51048 1 56 . 1 . 1 16 16 ILE N N 15 116.960 . . . . . . . . 16 I N . 51048 1 57 . 1 . 1 17 17 GLY H H 1 7.733 . . . . . . . . 17 G HN . 51048 1 58 . 1 . 1 17 17 GLY C C 13 177.230 . . . . . . . . 17 G C . 51048 1 59 . 1 . 1 17 17 GLY CA C 13 47.24 . . . . . . . . 17 G CA . 51048 1 60 . 1 . 1 17 17 GLY N N 15 105.150 . . . . . . . . 17 G N . 51048 1 61 . 1 . 1 18 18 LYS H H 1 7.397 . . . . . . . . 18 K HN . 51048 1 62 . 1 . 1 18 18 LYS C C 13 178.880 . . . . . . . . 18 K C . 51048 1 63 . 1 . 1 18 18 LYS CA C 13 59.29 . . . . . . . . 18 K CA . 51048 1 64 . 1 . 1 18 18 LYS N N 15 121.572 . . . . . . . . 18 K N . 51048 1 65 . 1 . 1 19 19 ILE H H 1 8.561 . . . . . . . . 19 I HN . 51048 1 66 . 1 . 1 19 19 ILE C C 13 179.650 . . . . . . . . 19 I C . 51048 1 67 . 1 . 1 19 19 ILE CA C 13 65.09 . . . . . . . . 19 I CA . 51048 1 68 . 1 . 1 19 19 ILE N N 15 121.199 . . . . . . . . 19 I N . 51048 1 69 . 1 . 1 20 20 GLN H H 1 9.262 . . . . . . . . 20 Q HN . 51048 1 70 . 1 . 1 20 20 GLN C C 13 177.930 . . . . . . . . 20 Q C . 51048 1 71 . 1 . 1 20 20 GLN CA C 13 61.31 . . . . . . . . 20 Q CA . 51048 1 72 . 1 . 1 20 20 GLN N N 15 121.877 . . . . . . . . 20 Q N . 51048 1 73 . 1 . 1 21 21 ASP H H 1 7.540 . . . . . . . . 21 D HN . 51048 1 74 . 1 . 1 21 21 ASP C C 13 179.600 . . . . . . . . 21 D C . 51048 1 75 . 1 . 1 21 21 ASP CA C 13 57.39 . . . . . . . . 21 D CA . 51048 1 76 . 1 . 1 21 21 ASP N N 15 119.054 . . . . . . . . 21 D N . 51048 1 77 . 1 . 1 22 22 SER H H 1 8.330 . . . . . . . . 22 S HN . 51048 1 78 . 1 . 1 22 22 SER C C 13 176.700 . . . . . . . . 22 S C . 51048 1 79 . 1 . 1 22 22 SER CA C 13 62.41 . . . . . . . . 22 S CA . 51048 1 80 . 1 . 1 22 22 SER N N 15 116.888 . . . . . . . . 22 S N . 51048 1 81 . 1 . 1 23 23 LEU H H 1 8.458 . . . . . . . . 23 L HN . 51048 1 82 . 1 . 1 23 23 LEU C C 13 179.020 . . . . . . . . 23 L C . 51048 1 83 . 1 . 1 23 23 LEU CA C 13 58.50 . . . . . . . . 23 L CA . 51048 1 84 . 1 . 1 23 23 LEU N N 15 127.365 . . . . . . . . 23 L N . 51048 1 85 . 1 . 1 24 24 SER H H 1 8.147 . . . . . . . . 24 S HN . 51048 1 86 . 1 . 1 24 24 SER C C 13 178.390 . . . . . . . . 24 S C . 51048 1 87 . 1 . 1 24 24 SER CA C 13 62.18 . . . . . . . . 24 S CA . 51048 1 88 . 1 . 1 24 24 SER N N 15 115.319 . . . . . . . . 24 S N . 51048 1 89 . 1 . 1 25 25 SER H H 1 8.305 . . . . . . . . 25 S HN . 51048 1 90 . 1 . 1 25 25 SER C C 13 175.670 . . . . . . . . 25 S C . 51048 1 91 . 1 . 1 25 25 SER CA C 13 63.53 . . . . . . . . 25 S CA . 51048 1 92 . 1 . 1 25 25 SER N N 15 118.715 . . . . . . . . 25 S N . 51048 1 93 . 1 . 1 26 26 THR H H 1 8.346 . . . . . . . . 26 T HN . 51048 1 94 . 1 . 1 26 26 THR C C 13 175.780 . . . . . . . . 26 T C . 51048 1 95 . 1 . 1 26 26 THR CA C 13 68.52 . . . . . . . . 26 T CA . 51048 1 96 . 1 . 1 26 26 THR N N 15 120.288 . . . . . . . . 26 T N . 51048 1 97 . 1 . 1 27 27 ALA H H 1 8.495 . . . . . . . . 27 A HN . 51048 1 98 . 1 . 1 27 27 ALA C C 13 180.200 . . . . . . . . 27 A C . 51048 1 99 . 1 . 1 27 27 ALA CA C 13 56.13 . . . . . . . . 27 A CA . 51048 1 100 . 1 . 1 27 27 ALA N N 15 123.090 . . . . . . . . 27 A N . 51048 1 101 . 1 . 1 28 28 SER H H 1 8.096 . . . . . . . . 28 S HN . 51048 1 102 . 1 . 1 28 28 SER C C 13 177.610 . . . . . . . . 28 S C . 51048 1 103 . 1 . 1 28 28 SER CA C 13 60.91 . . . . . . . . 28 S CA . 51048 1 104 . 1 . 1 28 28 SER N N 15 112.307 . . . . . . . . 28 S N . 51048 1 105 . 1 . 1 29 29 ALA H H 1 8.279 . . . . . . . . 29 A HN . 51048 1 106 . 1 . 1 29 29 ALA C C 13 179.630 . . . . . . . . 29 A C . 51048 1 107 . 1 . 1 29 29 ALA CA C 13 54.78 . . . . . . . . 29 A CA . 51048 1 108 . 1 . 1 29 29 ALA N N 15 121.585 . . . . . . . . 29 A N . 51048 1 109 . 1 . 1 30 30 LEU H H 1 8.622 . . . . . . . . 30 L HN . 51048 1 110 . 1 . 1 30 30 LEU C C 13 179.020 . . . . . . . . 30 L C . 51048 1 111 . 1 . 1 30 30 LEU CA C 13 57.85 . . . . . . . . 30 L CA . 51048 1 112 . 1 . 1 30 30 LEU N N 15 115.982 . . . . . . . . 30 L N . 51048 1 113 . 1 . 1 31 31 GLY H H 1 8.293 . . . . . . . . 31 G HN . 51048 1 114 . 1 . 1 31 31 GLY C C 13 176.570 . . . . . . . . 31 G C . 51048 1 115 . 1 . 1 31 31 GLY CA C 13 47.54 . . . . . . . . 31 G CA . 51048 1 116 . 1 . 1 31 31 GLY N N 15 106.401 . . . . . . . . 31 G N . 51048 1 117 . 1 . 1 32 32 LYS H H 1 7.850 . . . . . . . . 32 K HN . 51048 1 118 . 1 . 1 32 32 LYS C C 13 179.540 . . . . . . . . 32 K C . 51048 1 119 . 1 . 1 32 32 LYS CA C 13 60.04 . . . . . . . . 32 K CA . 51048 1 120 . 1 . 1 32 32 LYS N N 15 123.032 . . . . . . . . 32 K N . 51048 1 121 . 1 . 1 33 33 LEU H H 1 8.091 . . . . . . . . 33 L HN . 51048 1 122 . 1 . 1 33 33 LEU C C 13 177.500 . . . . . . . . 33 L C . 51048 1 123 . 1 . 1 33 33 LEU CA C 13 58.36 . . . . . . . . 33 L CA . 51048 1 124 . 1 . 1 33 33 LEU N N 15 117.846 . . . . . . . . 33 L N . 51048 1 125 . 1 . 1 34 34 GLN H H 1 8.540 . . . . . . . . 34 Q HN . 51048 1 126 . 1 . 1 34 34 GLN C C 13 175.990 . . . . . . . . 34 Q C . 51048 1 127 . 1 . 1 34 34 GLN CA C 13 60.00 . . . . . . . . 34 Q CA . 51048 1 128 . 1 . 1 34 34 GLN N N 15 117.876 . . . . . . . . 34 Q N . 51048 1 129 . 1 . 1 35 35 ASP H H 1 7.725 . . . . . . . . 35 D HN . 51048 1 130 . 1 . 1 35 35 ASP C C 13 179.100 . . . . . . . . 35 D C . 51048 1 131 . 1 . 1 35 35 ASP CA C 13 57.49 . . . . . . . . 35 D CA . 51048 1 132 . 1 . 1 35 35 ASP N N 15 115.550 . . . . . . . . 35 D N . 51048 1 133 . 1 . 1 36 36 VAL H H 1 7.919 . . . . . . . . 36 V HN . 51048 1 134 . 1 . 1 36 36 VAL C C 13 177.830 . . . . . . . . 36 V C . 51048 1 135 . 1 . 1 36 36 VAL CA C 13 67.31 . . . . . . . . 36 V CA . 51048 1 136 . 1 . 1 36 36 VAL N N 15 119.899 . . . . . . . . 36 V N . 51048 1 137 . 1 . 1 37 37 VAL H H 1 8.879 . . . . . . . . 37 V HN . 51048 1 138 . 1 . 1 37 37 VAL C C 13 179.900 . . . . . . . . 37 V C . 51048 1 139 . 1 . 1 37 37 VAL CA C 13 67.42 . . . . . . . . 37 V CA . 51048 1 140 . 1 . 1 37 37 VAL N N 15 120.661 . . . . . . . . 37 V N . 51048 1 141 . 1 . 1 38 38 ASN H H 1 8.087 . . . . . . . . 38 N HN . 51048 1 142 . 1 . 1 38 38 ASN C C 13 178.990 . . . . . . . . 38 N C . 51048 1 143 . 1 . 1 38 38 ASN CA C 13 55.76 . . . . . . . . 38 N CA . 51048 1 144 . 1 . 1 38 38 ASN N N 15 119.406 . . . . . . . . 38 N N . 51048 1 145 . 1 . 1 39 39 GLN H H 1 8.680 . . . . . . . . 39 Q HN . 51048 1 146 . 1 . 1 39 39 GLN C C 13 179.740 . . . . . . . . 39 Q C . 51048 1 147 . 1 . 1 39 39 GLN CA C 13 59.71 . . . . . . . . 39 Q CA . 51048 1 148 . 1 . 1 39 39 GLN N N 15 124.506 . . . . . . . . 39 Q N . 51048 1 149 . 1 . 1 40 40 ASN H H 1 8.870 . . . . . . . . 40 N HN . 51048 1 150 . 1 . 1 40 40 ASN C C 13 178.940 . . . . . . . . 40 N C . 51048 1 151 . 1 . 1 40 40 ASN CA C 13 55.40 . . . . . . . . 40 N CA . 51048 1 152 . 1 . 1 40 40 ASN N N 15 120.656 . . . . . . . . 40 N N . 51048 1 153 . 1 . 1 41 41 ALA H H 1 8.456 . . . . . . . . 41 A HN . 51048 1 154 . 1 . 1 41 41 ALA C C 13 178.750 . . . . . . . . 41 A C . 51048 1 155 . 1 . 1 41 41 ALA CA C 13 55.31 . . . . . . . . 41 A CA . 51048 1 156 . 1 . 1 41 41 ALA N N 15 128.619 . . . . . . . . 41 A N . 51048 1 157 . 1 . 1 42 42 GLN H H 1 7.816 . . . . . . . . 42 Q HN . 51048 1 158 . 1 . 1 42 42 GLN C C 13 179.610 . . . . . . . . 42 Q C . 51048 1 159 . 1 . 1 42 42 GLN CA C 13 58.70 . . . . . . . . 42 Q CA . 51048 1 160 . 1 . 1 42 42 GLN N N 15 117.098 . . . . . . . . 42 Q N . 51048 1 161 . 1 . 1 43 43 ALA H H 1 8.246 . . . . . . . . 43 A HN . 51048 1 162 . 1 . 1 43 43 ALA C C 13 178.790 . . . . . . . . 43 A C . 51048 1 163 . 1 . 1 43 43 ALA CA C 13 55.43 . . . . . . . . 43 A CA . 51048 1 164 . 1 . 1 43 43 ALA N N 15 123.457 . . . . . . . . 43 A N . 51048 1 165 . 1 . 1 44 44 LEU H H 1 7.741 . . . . . . . . 44 L HN . 51048 1 166 . 1 . 1 44 44 LEU C C 13 178.150 . . . . . . . . 44 L C . 51048 1 167 . 1 . 1 44 44 LEU CA C 13 58.93 . . . . . . . . 44 L CA . 51048 1 168 . 1 . 1 44 44 LEU N N 15 119.016 . . . . . . . . 44 L N . 51048 1 169 . 1 . 1 45 45 ASN H H 1 8.466 . . . . . . . . 45 N HN . 51048 1 170 . 1 . 1 45 45 ASN C C 13 178.830 . . . . . . . . 45 N C . 51048 1 171 . 1 . 1 45 45 ASN CA C 13 56.05 . . . . . . . . 45 N CA . 51048 1 172 . 1 . 1 45 45 ASN N N 15 117.327 . . . . . . . . 45 N N . 51048 1 173 . 1 . 1 46 46 THR H H 1 8.602 . . . . . . . . 46 T HN . 51048 1 174 . 1 . 1 46 46 THR C C 13 175.720 . . . . . . . . 46 T C . 51048 1 175 . 1 . 1 46 46 THR CA C 13 67.18 . . . . . . . . 46 T CA . 51048 1 176 . 1 . 1 46 46 THR N N 15 119.746 . . . . . . . . 46 T N . 51048 1 177 . 1 . 1 47 47 LEU H H 1 8.176 . . . . . . . . 47 L HN . 51048 1 178 . 1 . 1 47 47 LEU C C 13 179.350 . . . . . . . . 47 L C . 51048 1 179 . 1 . 1 47 47 LEU CA C 13 58.57 . . . . . . . . 47 L CA . 51048 1 180 . 1 . 1 47 47 LEU N N 15 124.093 . . . . . . . . 47 L N . 51048 1 181 . 1 . 1 48 48 VAL H H 1 8.449 . . . . . . . . 48 V HN . 51048 1 182 . 1 . 1 48 48 VAL C C 13 178.640 . . . . . . . . 48 V C . 51048 1 183 . 1 . 1 48 48 VAL CA C 13 67.26 . . . . . . . . 48 V CA . 51048 1 184 . 1 . 1 48 48 VAL N N 15 119.333 . . . . . . . . 48 V N . 51048 1 185 . 1 . 1 49 49 LYS H H 1 7.815 . . . . . . . . 49 K HN . 51048 1 186 . 1 . 1 49 49 LYS C C 13 179.340 . . . . . . . . 49 K C . 51048 1 187 . 1 . 1 49 49 LYS CA C 13 59.19 . . . . . . . . 49 K CA . 51048 1 188 . 1 . 1 49 49 LYS N N 15 118.959 . . . . . . . . 49 K N . 51048 1 189 . 1 . 1 50 50 GLN H H 1 8.466 . . . . . . . . 50 Q HN . 51048 1 190 . 1 . 1 50 50 GLN C C 13 177.570 . . . . . . . . 50 Q C . 51048 1 191 . 1 . 1 50 50 GLN CA C 13 57.45 . . . . . . . . 50 Q CA . 51048 1 192 . 1 . 1 50 50 GLN N N 15 116.634 . . . . . . . . 50 Q N . 51048 1 193 . 1 . 1 51 51 SER H H 1 8.048 . . . . . . . . 51 S HN . 51048 1 194 . 1 . 1 51 51 SER C C 13 175.190 . . . . . . . . 51 S C . 51048 1 195 . 1 . 1 51 51 SER CA C 13 60.42 . . . . . . . . 51 S CA . 51048 1 196 . 1 . 1 51 51 SER N N 15 113.162 . . . . . . . . 51 S N . 51048 1 197 . 1 . 1 52 52 GLY H H 1 7.945 . . . . . . . . 52 G HN . 51048 1 198 . 1 . 1 52 52 GLY C C 13 174.740 . . . . . . . . 52 G C . 51048 1 199 . 1 . 1 52 52 GLY CA C 13 46.06 . . . . . . . . 52 G CA . 51048 1 200 . 1 . 1 52 52 GLY N N 15 109.397 . . . . . . . . 52 G N . 51048 1 201 . 1 . 1 53 53 LEU H H 1 7.739 . . . . . . . . 53 L HN . 51048 1 202 . 1 . 1 53 53 LEU C C 13 176.730 . . . . . . . . 53 L C . 51048 1 203 . 1 . 1 53 53 LEU CA C 13 55.79 . . . . . . . . 53 L CA . 51048 1 204 . 1 . 1 53 53 LEU N N 15 119.948 . . . . . . . . 53 L N . 51048 1 205 . 1 . 1 54 54 VAL H H 1 7.943 . . . . . . . . 54 V HN . 51048 1 206 . 1 . 1 54 54 VAL CA C 13 59.64 . . . . . . . . 54 V CA . 51048 1 207 . 1 . 1 54 54 VAL N N 15 118.375 . . . . . . . . 54 V N . 51048 1 208 . 1 . 1 55 55 PRO C C 13 177.020 . . . . . . . . 55 P C . 51048 1 209 . 1 . 1 55 55 PRO CA C 13 63.27 . . . . . . . . 55 P CA . 51048 1 210 . 1 . 1 56 56 ARG H H 1 8.304 . . . . . . . . 56 R HN . 51048 1 211 . 1 . 1 56 56 ARG C C 13 177.110 . . . . . . . . 56 R C . 51048 1 212 . 1 . 1 56 56 ARG CA C 13 56.45 . . . . . . . . 56 R CA . 51048 1 213 . 1 . 1 56 56 ARG N N 15 120.907 . . . . . . . . 56 R N . 51048 1 214 . 1 . 1 57 57 GLY H H 1 8.470 . . . . . . . . 57 G HN . 51048 1 215 . 1 . 1 57 57 GLY C C 13 174.550 . . . . . . . . 57 G C . 51048 1 216 . 1 . 1 57 57 GLY CA C 13 45.48 . . . . . . . . 57 G CA . 51048 1 217 . 1 . 1 57 57 GLY N N 15 110.366 . . . . . . . . 57 G N . 51048 1 218 . 1 . 1 58 58 SER H H 1 8.109 . . . . . . . . 58 S HN . 51048 1 219 . 1 . 1 58 58 SER C C 13 174.930 . . . . . . . . 58 S C . 51048 1 220 . 1 . 1 58 58 SER CA C 13 58.78 . . . . . . . . 58 S CA . 51048 1 221 . 1 . 1 58 58 SER N N 15 115.759 . . . . . . . . 58 S N . 51048 1 222 . 1 . 1 59 59 GLY H H 1 8.411 . . . . . . . . 59 G HN . 51048 1 223 . 1 . 1 59 59 GLY C C 13 174.510 . . . . . . . . 59 G C . 51048 1 224 . 1 . 1 59 59 GLY CA C 13 45.44 . . . . . . . . 59 G CA . 51048 1 225 . 1 . 1 59 59 GLY N N 15 110.414 . . . . . . . . 59 G N . 51048 1 226 . 1 . 1 60 60 GLY H H 1 8.150 . . . . . . . . 60 G HN . 51048 1 227 . 1 . 1 60 60 GLY C C 13 173.650 . . . . . . . . 60 G C . 51048 1 228 . 1 . 1 60 60 GLY CA C 13 45.36 . . . . . . . . 60 G CA . 51048 1 229 . 1 . 1 60 60 GLY N N 15 108.247 . . . . . . . . 60 G N . 51048 1 230 . 1 . 1 61 61 ILE H H 1 7.914 . . . . . . . . 61 I HN . 51048 1 231 . 1 . 1 61 61 ILE C C 13 174.250 . . . . . . . . 61 I C . 51048 1 232 . 1 . 1 61 61 ILE CA C 13 61.12 . . . . . . . . 61 I CA . 51048 1 233 . 1 . 1 61 61 ILE N N 15 119.511 . . . . . . . . 61 I N . 51048 1 234 . 1 . 1 62 62 ASN H H 1 8.241 . . . . . . . . 62 N HN . 51048 1 235 . 1 . 1 62 62 ASN C C 13 173.280 . . . . . . . . 62 N C . 51048 1 236 . 1 . 1 62 62 ASN CA C 13 53.13 . . . . . . . . 62 N CA . 51048 1 237 . 1 . 1 62 62 ASN N N 15 121.801 . . . . . . . . 62 N N . 51048 1 238 . 1 . 1 63 63 ALA H H 1 9.628 . . . . . . . . 63 A HN . 51048 1 239 . 1 . 1 63 63 ALA C C 13 177.290 . . . . . . . . 63 A C . 51048 1 240 . 1 . 1 63 63 ALA CA C 13 51.23 . . . . . . . . 63 A CA . 51048 1 241 . 1 . 1 63 63 ALA N N 15 127.170 . . . . . . . . 63 A N . 51048 1 242 . 1 . 1 64 64 SER H H 1 9.636 . . . . . . . . 64 S HN . 51048 1 243 . 1 . 1 64 64 SER C C 13 172.230 . . . . . . . . 64 S C . 51048 1 244 . 1 . 1 64 64 SER CA C 13 57.99 . . . . . . . . 64 S CA . 51048 1 245 . 1 . 1 64 64 SER N N 15 120.252 . . . . . . . . 64 S N . 51048 1 246 . 1 . 1 65 65 VAL H H 1 7.643 . . . . . . . . 65 V HN . 51048 1 247 . 1 . 1 65 65 VAL C C 13 175.830 . . . . . . . . 65 V C . 51048 1 248 . 1 . 1 65 65 VAL CA C 13 59.78 . . . . . . . . 65 V CA . 51048 1 249 . 1 . 1 65 65 VAL N N 15 112.767 . . . . . . . . 65 V N . 51048 1 250 . 1 . 1 66 66 VAL H H 1 10.246 . . . . . . . . 66 V HN . 51048 1 251 . 1 . 1 66 66 VAL C C 13 173.240 . . . . . . . . 66 V C . 51048 1 252 . 1 . 1 66 66 VAL CA C 13 59.30 . . . . . . . . 66 V CA . 51048 1 253 . 1 . 1 66 66 VAL N N 15 124.080 . . . . . . . . 66 V N . 51048 1 254 . 1 . 1 67 67 ASN H H 1 8.714 . . . . . . . . 67 N HN . 51048 1 255 . 1 . 1 67 67 ASN C C 13 175.720 . . . . . . . . 67 N C . 51048 1 256 . 1 . 1 67 67 ASN CA C 13 52.42 . . . . . . . . 67 N CA . 51048 1 257 . 1 . 1 67 67 ASN N N 15 124.399 . . . . . . . . 67 N N . 51048 1 258 . 1 . 1 68 68 ILE H H 1 8.914 . . . . . . . . 68 I HN . 51048 1 259 . 1 . 1 68 68 ILE C C 13 175.030 . . . . . . . . 68 I C . 51048 1 260 . 1 . 1 68 68 ILE CA C 13 59.98 . . . . . . . . 68 I CA . 51048 1 261 . 1 . 1 68 68 ILE N N 15 118.424 . . . . . . . . 68 I N . 51048 1 262 . 1 . 1 69 69 GLN H H 1 8.090 . . . . . . . . 69 Q HN . 51048 1 263 . 1 . 1 69 69 GLN C C 13 177.530 . . . . . . . . 69 Q C . 51048 1 264 . 1 . 1 69 69 GLN CA C 13 58.75 . . . . . . . . 69 Q CA . 51048 1 265 . 1 . 1 69 69 GLN N N 15 122.612 . . . . . . . . 69 Q N . 51048 1 266 . 1 . 1 70 70 LYS H H 1 8.476 . . . . . . . . 70 K HN . 51048 1 267 . 1 . 1 70 70 LYS C C 13 179.280 . . . . . . . . 70 K C . 51048 1 268 . 1 . 1 70 70 LYS CA C 13 59.52 . . . . . . . . 70 K CA . 51048 1 269 . 1 . 1 70 70 LYS N N 15 117.357 . . . . . . . . 70 K N . 51048 1 270 . 1 . 1 71 71 GLU H H 1 9.018 . . . . . . . . 71 E HN . 51048 1 271 . 1 . 1 71 71 GLU C C 13 178.410 . . . . . . . . 71 E C . 51048 1 272 . 1 . 1 71 71 GLU CA C 13 62.33 . . . . . . . . 71 E CA . 51048 1 273 . 1 . 1 71 71 GLU N N 15 121.154 . . . . . . . . 71 E N . 51048 1 274 . 1 . 1 72 72 ILE H H 1 8.020 . . . . . . . . 72 I HN . 51048 1 275 . 1 . 1 72 72 ILE C C 13 177.700 . . . . . . . . 72 I C . 51048 1 276 . 1 . 1 72 72 ILE CA C 13 66.81 . . . . . . . . 72 I CA . 51048 1 277 . 1 . 1 72 72 ILE N N 15 119.353 . . . . . . . . 72 I N . 51048 1 278 . 1 . 1 73 73 ASP H H 1 8.944 . . . . . . . . 73 D HN . 51048 1 279 . 1 . 1 73 73 ASP C C 13 179.780 . . . . . . . . 73 D C . 51048 1 280 . 1 . 1 73 73 ASP CA C 13 57.19 . . . . . . . . 73 D CA . 51048 1 281 . 1 . 1 73 73 ASP N N 15 118.632 . . . . . . . . 73 D N . 51048 1 282 . 1 . 1 74 74 ARG H H 1 8.180 . . . . . . . . 74 R HN . 51048 1 283 . 1 . 1 74 74 ARG C C 13 178.560 . . . . . . . . 74 R C . 51048 1 284 . 1 . 1 74 74 ARG CA C 13 58.13 . . . . . . . . 74 R CA . 51048 1 285 . 1 . 1 74 74 ARG N N 15 121.230 . . . . . . . . 74 R N . 51048 1 286 . 1 . 1 75 75 LEU H H 1 8.108 . . . . . . . . 75 L HN . 51048 1 287 . 1 . 1 75 75 LEU C C 13 178.910 . . . . . . . . 75 L C . 51048 1 288 . 1 . 1 75 75 LEU CA C 13 58.99 . . . . . . . . 75 L CA . 51048 1 289 . 1 . 1 75 75 LEU N N 15 120.348 . . . . . . . . 75 L N . 51048 1 290 . 1 . 1 76 76 ASN H H 1 7.955 . . . . . . . . 76 N HN . 51048 1 291 . 1 . 1 76 76 ASN C C 13 178.390 . . . . . . . . 76 N C . 51048 1 292 . 1 . 1 76 76 ASN CA C 13 56.07 . . . . . . . . 76 N CA . 51048 1 293 . 1 . 1 76 76 ASN N N 15 115.323 . . . . . . . . 76 N N . 51048 1 294 . 1 . 1 77 77 GLU H H 1 8.468 . . . . . . . . 77 E HN . 51048 1 295 . 1 . 1 77 77 GLU C C 13 178.900 . . . . . . . . 77 E C . 51048 1 296 . 1 . 1 77 77 GLU CA C 13 59.48 . . . . . . . . 77 E CA . 51048 1 297 . 1 . 1 77 77 GLU N N 15 122.883 . . . . . . . . 77 E N . 51048 1 298 . 1 . 1 78 78 VAL H H 1 8.795 . . . . . . . . 78 V HN . 51048 1 299 . 1 . 1 78 78 VAL C C 13 177.790 . . . . . . . . 78 V C . 51048 1 300 . 1 . 1 78 78 VAL CA C 13 66.92 . . . . . . . . 78 V CA . 51048 1 301 . 1 . 1 78 78 VAL N N 15 120.915 . . . . . . . . 78 V N . 51048 1 302 . 1 . 1 79 79 ALA H H 1 8.280 . . . . . . . . 79 A HN . 51048 1 303 . 1 . 1 79 79 ALA C C 13 179.660 . . . . . . . . 79 A C . 51048 1 304 . 1 . 1 79 79 ALA CA C 13 56.27 . . . . . . . . 79 A CA . 51048 1 305 . 1 . 1 79 79 ALA N N 15 120.395 . . . . . . . . 79 A N . 51048 1 306 . 1 . 1 80 80 LYS H H 1 7.395 . . . . . . . . 80 K HN . 51048 1 307 . 1 . 1 80 80 LYS C C 13 179.430 . . . . . . . . 80 K C . 51048 1 308 . 1 . 1 80 80 LYS CA C 13 58.90 . . . . . . . . 80 K CA . 51048 1 309 . 1 . 1 80 80 LYS N N 15 115.981 . . . . . . . . 80 K N . 51048 1 310 . 1 . 1 81 81 ASN H H 1 8.942 . . . . . . . . 81 N HN . 51048 1 311 . 1 . 1 81 81 ASN C C 13 179.740 . . . . . . . . 81 N C . 51048 1 312 . 1 . 1 81 81 ASN CA C 13 55.24 . . . . . . . . 81 N CA . 51048 1 313 . 1 . 1 81 81 ASN N N 15 118.828 . . . . . . . . 81 N N . 51048 1 314 . 1 . 1 82 82 LEU H H 1 8.642 . . . . . . . . 82 L HN . 51048 1 315 . 1 . 1 82 82 LEU C C 13 178.450 . . . . . . . . 82 L C . 51048 1 316 . 1 . 1 82 82 LEU CA C 13 57.97 . . . . . . . . 82 L CA . 51048 1 317 . 1 . 1 82 82 LEU N N 15 123.668 . . . . . . . . 82 L N . 51048 1 318 . 1 . 1 83 83 ASN H H 1 7.794 . . . . . . . . 83 N HN . 51048 1 319 . 1 . 1 83 83 ASN C C 13 178.060 . . . . . . . . 83 N C . 51048 1 320 . 1 . 1 83 83 ASN CA C 13 56.28 . . . . . . . . 83 N CA . 51048 1 321 . 1 . 1 83 83 ASN N N 15 116.514 . . . . . . . . 83 N N . 51048 1 322 . 1 . 1 84 84 GLU H H 1 7.686 . . . . . . . . 84 E HN . 51048 1 323 . 1 . 1 84 84 GLU C C 13 177.610 . . . . . . . . 84 E C . 51048 1 324 . 1 . 1 84 84 GLU CA C 13 57.73 . . . . . . . . 84 E CA . 51048 1 325 . 1 . 1 84 84 GLU N N 15 116.731 . . . . . . . . 84 E N . 51048 1 326 . 1 . 1 85 85 SER H H 1 7.734 . . . . . . . . 85 S HN . 51048 1 327 . 1 . 1 85 85 SER C C 13 171.810 . . . . . . . . 85 S C . 51048 1 328 . 1 . 1 85 85 SER CA C 13 60.12 . . . . . . . . 85 S CA . 51048 1 329 . 1 . 1 85 85 SER N N 15 113.944 . . . . . . . . 85 S N . 51048 1 330 . 1 . 1 86 86 LEU H H 1 6.669 . . . . . . . . 86 L HN . 51048 1 331 . 1 . 1 86 86 LEU C C 13 178.270 . . . . . . . . 86 L C . 51048 1 332 . 1 . 1 86 86 LEU CA C 13 55.62 . . . . . . . . 86 L CA . 51048 1 333 . 1 . 1 86 86 LEU N N 15 116.274 . . . . . . . . 86 L N . 51048 1 334 . 1 . 1 87 87 ILE H H 1 9.970 . . . . . . . . 87 I HN . 51048 1 335 . 1 . 1 87 87 ILE C C 13 176.030 . . . . . . . . 87 I C . 51048 1 336 . 1 . 1 87 87 ILE CA C 13 61.18 . . . . . . . . 87 I CA . 51048 1 337 . 1 . 1 87 87 ILE N N 15 123.914 . . . . . . . . 87 I N . 51048 1 338 . 1 . 1 88 88 ASP H H 1 8.873 . . . . . . . . 88 D HN . 51048 1 339 . 1 . 1 88 88 ASP C C 13 176.750 . . . . . . . . 88 D C . 51048 1 340 . 1 . 1 88 88 ASP CA C 13 53.46 . . . . . . . . 88 D CA . 51048 1 341 . 1 . 1 88 88 ASP N N 15 128.927 . . . . . . . . 88 D N . 51048 1 342 . 1 . 1 89 89 LEU H H 1 8.604 . . . . . . . . 89 L HN . 51048 1 343 . 1 . 1 89 89 LEU C C 13 179.710 . . . . . . . . 89 L C . 51048 1 344 . 1 . 1 89 89 LEU CA C 13 57.31 . . . . . . . . 89 L CA . 51048 1 345 . 1 . 1 89 89 LEU N N 15 127.309 . . . . . . . . 89 L N . 51048 1 346 . 1 . 1 90 90 GLN H H 1 8.437 . . . . . . . . 90 Q HN . 51048 1 347 . 1 . 1 90 90 GLN C C 13 178.470 . . . . . . . . 90 Q C . 51048 1 348 . 1 . 1 90 90 GLN CA C 13 58.18 . . . . . . . . 90 Q CA . 51048 1 349 . 1 . 1 90 90 GLN N N 15 118.432 . . . . . . . . 90 Q N . 51048 1 350 . 1 . 1 91 91 GLU H H 1 7.785 . . . . . . . . 91 E HN . 51048 1 351 . 1 . 1 91 91 GLU C C 13 178.100 . . . . . . . . 91 E C . 51048 1 352 . 1 . 1 91 91 GLU CA C 13 57.74 . . . . . . . . 91 E CA . 51048 1 353 . 1 . 1 91 91 GLU N N 15 119.746 . . . . . . . . 91 E N . 51048 1 354 . 1 . 1 92 92 LEU H H 1 7.569 . . . . . . . . 92 L HN . 51048 1 355 . 1 . 1 92 92 LEU C C 13 178.430 . . . . . . . . 92 L C . 51048 1 356 . 1 . 1 92 92 LEU CA C 13 56.57 . . . . . . . . 92 L CA . 51048 1 357 . 1 . 1 92 92 LEU N N 15 117.958 . . . . . . . . 92 L N . 51048 1 358 . 1 . 1 93 93 GLY H H 1 7.857 . . . . . . . . 93 G HN . 51048 1 359 . 1 . 1 93 93 GLY C C 13 174.490 . . . . . . . . 93 G C . 51048 1 360 . 1 . 1 93 93 GLY CA C 13 45.65 . . . . . . . . 93 G CA . 51048 1 361 . 1 . 1 93 93 GLY N N 15 104.829 . . . . . . . . 93 G N . 51048 1 362 . 1 . 1 94 94 LYS H H 1 7.500 . . . . . . . . 94 K HN . 51048 1 363 . 1 . 1 94 94 LYS C C 13 176.240 . . . . . . . . 94 K C . 51048 1 364 . 1 . 1 94 94 LYS CA C 13 57.45 . . . . . . . . 94 K CA . 51048 1 365 . 1 . 1 94 94 LYS N N 15 119.846 . . . . . . . . 94 K N . 51048 1 366 . 1 . 1 95 95 TYR H H 1 7.715 . . . . . . . . 95 Y HN . 51048 1 367 . 1 . 1 95 95 TYR C C 13 174.670 . . . . . . . . 95 Y C . 51048 1 368 . 1 . 1 95 95 TYR CA C 13 57.25 . . . . . . . . 95 Y CA . 51048 1 369 . 1 . 1 95 95 TYR N N 15 118.227 . . . . . . . . 95 Y N . 51048 1 370 . 1 . 1 96 96 GLU H H 1 7.755 . . . . . . . . 96 E HN . 51048 1 371 . 1 . 1 96 96 GLU CA C 13 58.07 . . . . . . . . 96 E CA . 51048 1 372 . 1 . 1 96 96 GLU N N 15 125.473 . . . . . . . . 96 E N . 51048 1 stop_ save_