data_50962 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50962 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignment of C-terminal polybasic region of human Semaphorin 3A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-07 _Entry.Accession_date 2021-06-07 _Entry.Last_release_date 2021-06-09 _Entry.Original_release_date 2021-06-09 _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 Yolanda Perez . . . 0000-0003-3767-5346 50962 2 Roman Bonet . . . . 50962 3 Miriam Corredor . . . 0000-0002-9556-0523 50962 4 Cecilia Domingo . . . . 50962 5 Alejandra Moure . . . . 50962 6 Jordi Bujons . . . 0000-0003-2944-2905 50962 7 Angel Messeguer . . . 0000-0002-8358-9425 50962 8 Ignacio Alfonso . . . 0000-0003-0678-0362 50962 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Advanced Chemistry of Catalonia - Spanish National Research Council' . 50962 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50962 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 140 50962 '15N chemical shifts' 47 50962 '1H chemical shifts' 284 50962 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 . . 2021-11-07 2021-06-07 update BMRB 'update entry citation' 50962 1 . . 2021-08-04 2021-06-07 original author 'original release' 50962 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50962 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34577606 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Semaphorin 3A - Glycosaminoglycans interaction as therapeu-tic target for axonal regeneration ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Pharmaceuticals (Basel)' _Citation.Journal_name_full 'Pharmaceuticals (Basel, Switzerland)' _Citation.Journal_volume 14 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1424-8247 _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 906 _Citation.Page_last 906 _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 Yolanda Perez . . . . 50962 1 2 Roman Bonet . . . . 50962 1 3 Miriam Corredor . . . . 50962 1 4 Cecilia Domingo . . . . 50962 1 5 Alejandra Moure . . . . 50962 1 6 Angel Messeguer . . . . 50962 1 7 Jordi Bujons . . . . 50962 1 8 Ignacio Alfonso . . . . 50962 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50962 _Assembly.ID 1 _Assembly.Name 'C-terminal polybasic domain Sema3A' _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 5915 _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 'C-terminal polybasic domain Sema3A' 1 $entity_1 . . yes native no no . . . 50962 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50962 _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 ; AVWKRDRKQRRQRPGHTPGN SNKWKHLQENKKGRNRRTHE FERAPRSV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Sema3A 725-771' _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 48 _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 5915 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 50962 1 2 . VAL . 50962 1 3 . TRP . 50962 1 4 . LYS . 50962 1 5 . ARG . 50962 1 6 . ASP . 50962 1 7 . ARG . 50962 1 8 . LYS . 50962 1 9 . GLN . 50962 1 10 . ARG . 50962 1 11 . ARG . 50962 1 12 . GLN . 50962 1 13 . ARG . 50962 1 14 . PRO . 50962 1 15 . GLY . 50962 1 16 . HIS . 50962 1 17 . THR . 50962 1 18 . PRO . 50962 1 19 . GLY . 50962 1 20 . ASN . 50962 1 21 . SER . 50962 1 22 . ASN . 50962 1 23 . LYS . 50962 1 24 . TRP . 50962 1 25 . LYS . 50962 1 26 . HIS . 50962 1 27 . LEU . 50962 1 28 . GLN . 50962 1 29 . GLU . 50962 1 30 . ASN . 50962 1 31 . LYS . 50962 1 32 . LYS . 50962 1 33 . GLY . 50962 1 34 . ARG . 50962 1 35 . ASN . 50962 1 36 . ARG . 50962 1 37 . ARG . 50962 1 38 . THR . 50962 1 39 . HIS . 50962 1 40 . GLU . 50962 1 41 . PHE . 50962 1 42 . GLU . 50962 1 43 . ARG . 50962 1 44 . ALA . 50962 1 45 . PRO . 50962 1 46 . ARG . 50962 1 47 . SER . 50962 1 48 . VAL . 50962 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 . ALA 1 1 50962 1 . VAL 2 2 50962 1 . TRP 3 3 50962 1 . LYS 4 4 50962 1 . ARG 5 5 50962 1 . ASP 6 6 50962 1 . ARG 7 7 50962 1 . LYS 8 8 50962 1 . GLN 9 9 50962 1 . ARG 10 10 50962 1 . ARG 11 11 50962 1 . GLN 12 12 50962 1 . ARG 13 13 50962 1 . PRO 14 14 50962 1 . GLY 15 15 50962 1 . HIS 16 16 50962 1 . THR 17 17 50962 1 . PRO 18 18 50962 1 . GLY 19 19 50962 1 . ASN 20 20 50962 1 . SER 21 21 50962 1 . ASN 22 22 50962 1 . LYS 23 23 50962 1 . TRP 24 24 50962 1 . LYS 25 25 50962 1 . HIS 26 26 50962 1 . LEU 27 27 50962 1 . GLN 28 28 50962 1 . GLU 29 29 50962 1 . ASN 30 30 50962 1 . LYS 31 31 50962 1 . LYS 32 32 50962 1 . GLY 33 33 50962 1 . ARG 34 34 50962 1 . ASN 35 35 50962 1 . ARG 36 36 50962 1 . ARG 37 37 50962 1 . THR 38 38 50962 1 . HIS 39 39 50962 1 . GLU 40 40 50962 1 . PHE 41 41 50962 1 . GLU 42 42 50962 1 . ARG 43 43 50962 1 . ALA 44 44 50962 1 . PRO 45 45 50962 1 . ARG 46 46 50962 1 . SER 47 47 50962 1 . VAL 48 48 50962 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 50962 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50962 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 50962 _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 NovaBlue . . plasmid . . pET45 . . . 50962 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50962 _Sample.ID 1 _Sample.Name 'C-terminal polybasic domain of Sema3A' _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM acetate, 50 mM NaCl, pH 5, 298 K' _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 'C-terminal polybasic domain of Semaphorin 3A' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50962 1 2 acetate 'natural abundance' . . . . . . 10 . . mM . . . . 50962 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50962 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 50962 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'C-terminal polybasic domain of Sema3A' _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' 60 . mM 50962 1 pH 5 . pH 50962 1 pressure 1 . atm 50962 1 temperature 298 . K 50962 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50962 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50962 1 'data analysis' . 50962 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50962 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50962 2 'data analysis' . 50962 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 50962 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 500 MHz Avance HDIII' _NMR_spectrometer.Details 'with TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker 500 MHz Avance HDIII' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 50962 _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 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50962 1 2 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50962 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50962 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50962 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50962 1 6 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50962 1 7 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50962 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 50962 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Sema3A-reference _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 carbon' . . . . ppm 0 internal direct 1 . . . . . 50962 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50962 1 N 15 DSS nitrogen . . . . ppm 0 internal direct 1 . . . . . 50962 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 50962 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemicalshift_deposition_BMRB _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 '3D CBCACONH' . . . 50962 1 2 '3D CBCANH' . . . 50962 1 3 '3D HNCO' . . . 50962 1 4 '3D HN(CO)CA' . . . 50962 1 5 '3D HBHA(CO)NH' . . . 50962 1 6 '3D H(CCO)NH' . . . 50962 1 7 '3D HCCH-COSY' . . . 50962 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 . . 50962 1 2 $software_2 . . 50962 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 1 1 ALA C C 13 172.253 1.354 . 1 . . . . . 1 ALA C . 50962 1 2 . 1 . 1 1 1 ALA CA C 13 51.676 0.017 . 1 . . . . . 1 ALA CA . 50962 1 3 . 1 . 1 1 1 ALA CB C 13 19.416 0.025 . 1 . . . . . 1 ALA CB . 50962 1 4 . 1 . 1 2 2 VAL H H 1 8.346 0.029 . 1 . . . . . 2 VAL H . 50962 1 5 . 1 . 1 2 2 VAL HA H 1 4.048 0.003 . 1 . . . . . 2 VAL HA . 50962 1 6 . 1 . 1 2 2 VAL HB H 1 1.924 0.003 . 1 . . . . . 2 VAL HB . 50962 1 7 . 1 . 1 2 2 VAL HG11 H 1 0.823 0.004 . 2 . . . . . 2 VAL HG11 . 50962 1 8 . 1 . 1 2 2 VAL HG12 H 1 0.823 0.004 . 2 . . . . . 2 VAL HG12 . 50962 1 9 . 1 . 1 2 2 VAL HG13 H 1 0.823 0.004 . 2 . . . . . 2 VAL HG13 . 50962 1 10 . 1 . 1 2 2 VAL HG21 H 1 0.834 0.007 . 2 . . . . . 2 VAL HG21 . 50962 1 11 . 1 . 1 2 2 VAL HG22 H 1 0.834 0.007 . 2 . . . . . 2 VAL HG22 . 50962 1 12 . 1 . 1 2 2 VAL HG23 H 1 0.834 0.007 . 2 . . . . . 2 VAL HG23 . 50962 1 13 . 1 . 1 2 2 VAL C C 13 174.199 1.360 . 1 . . . . . 2 VAL C . 50962 1 14 . 1 . 1 2 2 VAL CA C 13 62.302 0.033 . 1 . . . . . 2 VAL CA . 50962 1 15 . 1 . 1 2 2 VAL CB C 13 32.794 0.001 . 1 . . . . . 2 VAL CB . 50962 1 16 . 1 . 1 2 2 VAL N N 15 119.496 0.026 . 1 . . . . . 2 VAL N . 50962 1 17 . 1 . 1 3 3 TRP H H 1 8.323 0.024 . 1 . . . . . 3 TRP H . 50962 1 18 . 1 . 1 3 3 TRP HA H 1 4.612 0.003 . 1 . . . . . 3 TRP HA . 50962 1 19 . 1 . 1 3 3 TRP HB2 H 1 3.143 0.019 . 2 . . . . . 3 TRP HB2 . 50962 1 20 . 1 . 1 3 3 TRP HB3 H 1 3.177 0.003 . 2 . . . . . 3 TRP HB3 . 50962 1 21 . 1 . 1 3 3 TRP C C 13 174.415 1.363 . 1 . . . . . 3 TRP C . 50962 1 22 . 1 . 1 3 3 TRP CA C 13 57.030 0.040 . 1 . . . . . 3 TRP CA . 50962 1 23 . 1 . 1 3 3 TRP CB C 13 29.722 0.011 . 1 . . . . . 3 TRP CB . 50962 1 24 . 1 . 1 3 3 TRP N N 15 126.071 0.039 . 1 . . . . . 3 TRP N . 50962 1 25 . 1 . 1 4 4 LYS H H 1 8.066 0.030 . 1 . . . . . 4 LYS H . 50962 1 26 . 1 . 1 4 4 LYS HA H 1 4.140 0.000 . 1 . . . . . 4 LYS HA . 50962 1 27 . 1 . 1 4 4 LYS HB2 H 1 1.529 0.000 . 2 . . . . . 4 LYS HB2 . 50962 1 28 . 1 . 1 4 4 LYS HB3 H 1 1.647 0.000 . 2 . . . . . 4 LYS HB3 . 50962 1 29 . 1 . 1 4 4 LYS HG2 H 1 1.217 0.000 . 1 . . . . . 4 LYS HG2 . 50962 1 30 . 1 . 1 4 4 LYS HG3 H 1 1.217 0.000 . 1 . . . . . 4 LYS HG3 . 50962 1 31 . 1 . 1 4 4 LYS HD2 H 1 1.529 0.000 . 1 . . . . . 4 LYS HD2 . 50962 1 32 . 1 . 1 4 4 LYS HD3 H 1 1.647 0.000 . 1 . . . . . 4 LYS HD3 . 50962 1 33 . 1 . 1 4 4 LYS C C 13 174.400 1.366 . 1 . . . . . 4 LYS C . 50962 1 34 . 1 . 1 4 4 LYS CA C 13 55.918 0.032 . 1 . . . . . 4 LYS CA . 50962 1 35 . 1 . 1 4 4 LYS CB C 13 33.351 0.010 . 1 . . . . . 4 LYS CB . 50962 1 36 . 1 . 1 4 4 LYS N N 15 124.300 0.039 . 1 . . . . . 4 LYS N . 50962 1 37 . 1 . 1 5 5 ARG H H 1 8.059 0.027 . 1 . . . . . 5 ARG H . 50962 1 38 . 1 . 1 5 5 ARG HA H 1 4.046 0.000 . 1 . . . . . 5 ARG HA . 50962 1 39 . 1 . 1 5 5 ARG HB2 H 1 1.601 0.000 . 2 . . . . . 5 ARG HB2 . 50962 1 40 . 1 . 1 5 5 ARG HB3 H 1 1.684 0.000 . 2 . . . . . 5 ARG HB3 . 50962 1 41 . 1 . 1 5 5 ARG HG2 H 1 1.483 0.000 . 1 . . . . . 5 ARG HG2 . 50962 1 42 . 1 . 1 5 5 ARG HG3 H 1 1.483 0.000 . 1 . . . . . 5 ARG HG3 . 50962 1 43 . 1 . 1 5 5 ARG HD2 H 1 3.064 0.000 . 1 . . . . . 5 ARG HD2 . 50962 1 44 . 1 . 1 5 5 ARG HD3 H 1 3.064 0.000 . 1 . . . . . 5 ARG HD3 . 50962 1 45 . 1 . 1 5 5 ARG C C 13 173.824 1.360 . 1 . . . . . 5 ARG C . 50962 1 46 . 1 . 1 5 5 ARG CA C 13 56.099 0.020 . 1 . . . . . 5 ARG CA . 50962 1 47 . 1 . 1 5 5 ARG CB C 13 30.682 0.019 . 1 . . . . . 5 ARG CB . 50962 1 48 . 1 . 1 5 5 ARG N N 15 122.249 0.027 . 1 . . . . . 5 ARG N . 50962 1 49 . 1 . 1 6 6 ASP H H 1 8.262 0.023 . 1 . . . . . 6 ASP H . 50962 1 50 . 1 . 1 6 6 ASP HA H 1 4.599 0.000 . 1 . . . . . 6 ASP HA . 50962 1 51 . 1 . 1 6 6 ASP HB2 H 1 2.694 0.000 . 2 . . . . . 6 ASP HB2 . 50962 1 52 . 1 . 1 6 6 ASP HB3 H 1 2.773 0.000 . 2 . . . . . 6 ASP HB3 . 50962 1 53 . 1 . 1 6 6 ASP C C 13 174.446 1.357 . 1 . . . . . 6 ASP C . 50962 1 54 . 1 . 1 6 6 ASP CA C 13 54.084 0.002 . 1 . . . . . 6 ASP CA . 50962 1 55 . 1 . 1 6 6 ASP CB C 13 41.299 0.001 . 1 . . . . . 6 ASP CB . 50962 1 56 . 1 . 1 6 6 ASP N N 15 121.661 0.041 . 1 . . . . . 6 ASP N . 50962 1 57 . 1 . 1 7 7 ARG H H 1 8.273 0.035 . 1 . . . . . 7 ARG H . 50962 1 58 . 1 . 1 7 7 ARG HA H 1 4.206 0.000 . 1 . . . . . 7 ARG HA . 50962 1 59 . 1 . 1 7 7 ARG HB2 H 1 1.668 0.000 . 2 . . . . . 7 ARG HB2 . 50962 1 60 . 1 . 1 7 7 ARG HB3 H 1 1.798 0.000 . 2 . . . . . 7 ARG HB3 . 50962 1 61 . 1 . 1 7 7 ARG HG2 H 1 1.530 0.000 . 1 . . . . . 7 ARG HG2 . 50962 1 62 . 1 . 1 7 7 ARG HG3 H 1 1.530 0.000 . 1 . . . . . 7 ARG HG3 . 50962 1 63 . 1 . 1 7 7 ARG HD2 H 1 3.084 0.000 . 1 . . . . . 7 ARG HD2 . 50962 1 64 . 1 . 1 7 7 ARG HD3 H 1 3.084 0.000 . 1 . . . . . 7 ARG HD3 . 50962 1 65 . 1 . 1 7 7 ARG C C 13 175.102 1.376 . 1 . . . . . 7 ARG C . 50962 1 66 . 1 . 1 7 7 ARG CA C 13 56.201 0.004 . 1 . . . . . 7 ARG CA . 50962 1 67 . 1 . 1 7 7 ARG CB C 13 30.626 0.000 . 1 . . . . . 7 ARG CB . 50962 1 68 . 1 . 1 7 7 ARG N N 15 121.733 0.064 . 1 . . . . . 7 ARG N . 50962 1 69 . 1 . 1 8 8 LYS H H 1 8.290 0.026 . 1 . . . . . 8 LYS H . 50962 1 70 . 1 . 1 8 8 LYS HA H 1 4.188 0.000 . 1 . . . . . 8 LYS HA . 50962 1 71 . 1 . 1 8 8 LYS HB2 H 1 1.596 0.000 . 2 . . . . . 8 LYS HB2 . 50962 1 72 . 1 . 1 8 8 LYS HB3 H 1 1.715 0.000 . 2 . . . . . 8 LYS HB3 . 50962 1 73 . 1 . 1 8 8 LYS HG2 H 1 1.338 0.000 . 1 . . . . . 8 LYS HG2 . 50962 1 74 . 1 . 1 8 8 LYS HG3 H 1 1.338 0.000 . 1 . . . . . 8 LYS HG3 . 50962 1 75 . 1 . 1 8 8 LYS HD2 H 1 1.475 0.000 . 1 . . . . . 8 LYS HD2 . 50962 1 76 . 1 . 1 8 8 LYS HD3 H 1 1.475 0.000 . 1 . . . . . 8 LYS HD3 . 50962 1 77 . 1 . 1 8 8 LYS HE2 H 1 3.062 0.000 . 1 . . . . . 8 LYS HE2 . 50962 1 78 . 1 . 1 8 8 LYS HE3 H 1 3.062 0.000 . 1 . . . . . 8 LYS HE3 . 50962 1 79 . 1 . 1 8 8 LYS C C 13 175.278 1.360 . 1 . . . . . 8 LYS C . 50962 1 80 . 1 . 1 8 8 LYS CA C 13 56.460 0.007 . 1 . . . . . 8 LYS CA . 50962 1 81 . 1 . 1 8 8 LYS CB C 13 32.690 0.007 . 1 . . . . . 8 LYS CB . 50962 1 82 . 1 . 1 8 8 LYS N N 15 121.851 0.035 . 1 . . . . . 8 LYS N . 50962 1 83 . 1 . 1 9 9 GLN H H 1 8.259 0.025 . 1 . . . . . 9 GLN H . 50962 1 84 . 1 . 1 9 9 GLN HA H 1 4.237 0.000 . 1 . . . . . 9 GLN HA . 50962 1 85 . 1 . 1 9 9 GLN HB2 H 1 1.886 0.000 . 2 . . . . . 9 GLN HB2 . 50962 1 86 . 1 . 1 9 9 GLN HB3 H 1 1.999 0.000 . 2 . . . . . 9 GLN HB3 . 50962 1 87 . 1 . 1 9 9 GLN HG2 H 1 2.281 0.000 . 1 . . . . . 9 GLN HG2 . 50962 1 88 . 1 . 1 9 9 GLN HG3 H 1 2.281 0.000 . 1 . . . . . 9 GLN HG3 . 50962 1 89 . 1 . 1 9 9 GLN C C 13 174.530 1.355 . 1 . . . . . 9 GLN C . 50962 1 90 . 1 . 1 9 9 GLN CA C 13 55.753 0.047 . 1 . . . . . 9 GLN CA . 50962 1 91 . 1 . 1 9 9 GLN CB C 13 29.562 0.038 . 1 . . . . . 9 GLN CB . 50962 1 92 . 1 . 1 9 9 GLN N N 15 121.332 0.038 . 1 . . . . . 9 GLN N . 50962 1 93 . 1 . 1 10 10 ARG H H 1 8.370 0.027 . 1 . . . . . 10 ARG H . 50962 1 94 . 1 . 1 10 10 ARG HA H 1 4.243 0.000 . 1 . . . . . 10 ARG HA . 50962 1 95 . 1 . 1 10 10 ARG HB2 H 1 1.685 0.000 . 2 . . . . . 10 ARG HB2 . 50962 1 96 . 1 . 1 10 10 ARG HB3 H 1 1.749 0.000 . 2 . . . . . 10 ARG HB3 . 50962 1 97 . 1 . 1 10 10 ARG HG2 H 1 1.544 0.000 . 1 . . . . . 10 ARG HG2 . 50962 1 98 . 1 . 1 10 10 ARG HG3 H 1 1.544 0.000 . 1 . . . . . 10 ARG HG3 . 50962 1 99 . 1 . 1 10 10 ARG HD2 H 1 3.122 0.000 . 1 . . . . . 10 ARG HD2 . 50962 1 100 . 1 . 1 10 10 ARG HD3 H 1 3.122 0.000 . 1 . . . . . 10 ARG HD3 . 50962 1 101 . 1 . 1 10 10 ARG C C 13 175.253 1.288 . 1 . . . . . 10 ARG C . 50962 1 102 . 1 . 1 10 10 ARG CA C 13 55.977 0.011 . 1 . . . . . 10 ARG CA . 50962 1 103 . 1 . 1 10 10 ARG CB C 13 30.824 0.010 . 1 . . . . . 10 ARG CB . 50962 1 104 . 1 . 1 10 10 ARG N N 15 123.196 0.072 . 1 . . . . . 10 ARG N . 50962 1 105 . 1 . 1 11 11 ARG H H 1 8.362 0.031 . 1 . . . . . 11 ARG H . 50962 1 106 . 1 . 1 11 11 ARG HA H 1 4.254 0.000 . 1 . . . . . 11 ARG HA . 50962 1 107 . 1 . 1 11 11 ARG HB2 H 1 1.678 0.000 . 2 . . . . . 11 ARG HB2 . 50962 1 108 . 1 . 1 11 11 ARG HB3 H 1 1.743 0.000 . 2 . . . . . 11 ARG HB3 . 50962 1 109 . 1 . 1 11 11 ARG HG2 H 1 1.551 0.000 . 1 . . . . . 11 ARG HG2 . 50962 1 110 . 1 . 1 11 11 ARG HG3 H 1 1.551 0.000 . 1 . . . . . 11 ARG HG3 . 50962 1 111 . 1 . 1 11 11 ARG HD2 H 1 3.113 0.000 . 1 . . . . . 11 ARG HD2 . 50962 1 112 . 1 . 1 11 11 ARG HD3 H 1 3.113 0.000 . 1 . . . . . 11 ARG HD3 . 50962 1 113 . 1 . 1 11 11 ARG C C 13 174.734 1.391 . 1 . . . . . 11 ARG C . 50962 1 114 . 1 . 1 11 11 ARG CA C 13 56.021 0.022 . 1 . . . . . 11 ARG CA . 50962 1 115 . 1 . 1 11 11 ARG CB C 13 30.799 0.031 . 1 . . . . . 11 ARG CB . 50962 1 116 . 1 . 1 11 11 ARG N N 15 122.795 0.066 . 1 . . . . . 11 ARG N . 50962 1 117 . 1 . 1 12 12 GLN H H 1 8.421 0.026 . 1 . . . . . 12 GLN H . 50962 1 118 . 1 . 1 12 12 GLN HA H 1 4.261 0.000 . 1 . . . . . 12 GLN HA . 50962 1 119 . 1 . 1 12 12 GLN HB2 H 1 1.869 0.000 . 2 . . . . . 12 GLN HB2 . 50962 1 120 . 1 . 1 12 12 GLN HB3 H 1 1.969 0.000 . 2 . . . . . 12 GLN HB3 . 50962 1 121 . 1 . 1 12 12 GLN HG2 H 1 2.275 0.000 . 1 . . . . . 12 GLN HG2 . 50962 1 122 . 1 . 1 12 12 GLN HG3 H 1 2.275 0.000 . 1 . . . . . 12 GLN HG3 . 50962 1 123 . 1 . 1 12 12 GLN C C 13 174.295 1.367 . 1 . . . . . 12 GLN C . 50962 1 124 . 1 . 1 12 12 GLN CA C 13 55.605 0.039 . 1 . . . . . 12 GLN CA . 50962 1 125 . 1 . 1 12 12 GLN CB C 13 29.745 0.018 . 1 . . . . . 12 GLN CB . 50962 1 126 . 1 . 1 12 12 GLN N N 15 122.478 0.037 . 1 . . . . . 12 GLN N . 50962 1 127 . 1 . 1 13 13 ARG H H 1 8.460 0.028 . 1 . . . . . 13 ARG H . 50962 1 128 . 1 . 1 13 13 ARG C C 13 171.512 0.000 . 1 . . . . . 13 ARG C . 50962 1 129 . 1 . 1 13 13 ARG CA C 13 54.047 0.000 . 1 . . . . . 13 ARG CA . 50962 1 130 . 1 . 1 13 13 ARG CB C 13 30.026 0.000 . 1 . . . . . 13 ARG CB . 50962 1 131 . 1 . 1 13 13 ARG N N 15 124.085 0.031 . 1 . . . . . 13 ARG N . 50962 1 132 . 1 . 1 14 14 PRO HA H 1 4.349 0.000 . 1 . . . . . 14 PRO HA . 50962 1 133 . 1 . 1 14 14 PRO HB2 H 1 1.883 0.000 . 2 . . . . . 14 PRO HB2 . 50962 1 134 . 1 . 1 14 14 PRO HB3 H 1 2.239 0.000 . 2 . . . . . 14 PRO HB3 . 50962 1 135 . 1 . 1 14 14 PRO HG2 H 1 1.980 0.000 . 1 . . . . . 14 PRO HG2 . 50962 1 136 . 1 . 1 14 14 PRO HG3 H 1 1.980 0.000 . 1 . . . . . 14 PRO HG3 . 50962 1 137 . 1 . 1 14 14 PRO HD2 H 1 3.644 0.000 . 2 . . . . . 14 PRO HD2 . 50962 1 138 . 1 . 1 14 14 PRO HD3 H 1 3.740 0.000 . 2 . . . . . 14 PRO HD3 . 50962 1 139 . 1 . 1 14 14 PRO C C 13 176.152 1.367 . 1 . . . . . 14 PRO C . 50962 1 140 . 1 . 1 14 14 PRO CA C 13 63.465 0.053 . 1 . . . . . 14 PRO CA . 50962 1 141 . 1 . 1 14 14 PRO CB C 13 32.090 0.000 . 1 . . . . . 14 PRO CB . 50962 1 142 . 1 . 1 14 14 PRO N N 15 137.146 0.000 . 1 . . . . . 14 PRO N . 50962 1 143 . 1 . 1 15 15 GLY H H 1 8.364 0.028 . 1 . . . . . 15 GLY H . 50962 1 144 . 1 . 1 15 15 GLY HA2 H 1 3.864 0.000 . 1 . . . . . 15 GLY HA2 . 50962 1 145 . 1 . 1 15 15 GLY HA3 H 1 3.864 0.000 . 1 . . . . . 15 GLY HA3 . 50962 1 146 . 1 . 1 15 15 GLY C C 13 172.404 1.358 . 1 . . . . . 15 GLY C . 50962 1 147 . 1 . 1 15 15 GLY CA C 13 45.249 0.017 . 1 . . . . . 15 GLY CA . 50962 1 148 . 1 . 1 15 15 GLY N N 15 108.867 0.029 . 1 . . . . . 15 GLY N . 50962 1 149 . 1 . 1 16 16 HIS H H 1 8.305 0.036 . 1 . . . . . 16 HIS H . 50962 1 150 . 1 . 1 16 16 HIS HA H 1 4.677 0.000 . 1 . . . . . 16 HIS HA . 50962 1 151 . 1 . 1 16 16 HIS HB2 H 1 3.053 0.000 . 2 . . . . . 16 HIS HB2 . 50962 1 152 . 1 . 1 16 16 HIS HB3 H 1 3.134 0.000 . 2 . . . . . 16 HIS HB3 . 50962 1 153 . 1 . 1 16 16 HIS C C 13 173.149 1.365 . 1 . . . . . 16 HIS C . 50962 1 154 . 1 . 1 16 16 HIS CA C 13 55.304 0.018 . 1 . . . . . 16 HIS CA . 50962 1 155 . 1 . 1 16 16 HIS CB C 13 29.735 0.000 . 1 . . . . . 16 HIS CB . 50962 1 156 . 1 . 1 16 16 HIS N N 15 118.313 0.045 . 1 . . . . . 16 HIS N . 50962 1 157 . 1 . 1 17 17 THR H H 1 8.275 0.025 . 1 . . . . . 17 THR H . 50962 1 158 . 1 . 1 17 17 THR C C 13 170.146 0.000 . 1 . . . . . 17 THR C . 50962 1 159 . 1 . 1 17 17 THR CA C 13 59.834 0.071 . 1 . . . . . 17 THR CA . 50962 1 160 . 1 . 1 17 17 THR CB C 13 69.627 0.000 . 1 . . . . . 17 THR CB . 50962 1 161 . 1 . 1 17 17 THR N N 15 118.665 0.093 . 1 . . . . . 17 THR N . 50962 1 162 . 1 . 1 18 18 PRO HA H 1 4.349 0.000 . 1 . . . . . 18 PRO HA . 50962 1 163 . 1 . 1 18 18 PRO HB2 H 1 1.844 0.000 . 2 . . . . . 18 PRO HB2 . 50962 1 164 . 1 . 1 18 18 PRO HB3 H 1 2.228 0.000 . 2 . . . . . 18 PRO HB3 . 50962 1 165 . 1 . 1 18 18 PRO HG2 H 1 1.960 0.000 . 1 . . . . . 18 PRO HG2 . 50962 1 166 . 1 . 1 18 18 PRO HG3 H 1 1.960 0.000 . 1 . . . . . 18 PRO HG3 . 50962 1 167 . 1 . 1 18 18 PRO HD2 H 1 3.570 0.000 . 2 . . . . . 18 PRO HD2 . 50962 1 168 . 1 . 1 18 18 PRO HD3 H 1 3.735 0.000 . 2 . . . . . 18 PRO HD3 . 50962 1 169 . 1 . 1 18 18 PRO C C 13 176.068 1.357 . 1 . . . . . 18 PRO C . 50962 1 170 . 1 . 1 18 18 PRO CA C 13 63.330 0.032 . 1 . . . . . 18 PRO CA . 50962 1 171 . 1 . 1 18 18 PRO CB C 13 32.138 0.000 . 1 . . . . . 18 PRO CB . 50962 1 172 . 1 . 1 18 18 PRO N N 15 138.671 0.000 . 1 . . . . . 18 PRO N . 50962 1 173 . 1 . 1 19 19 GLY H H 1 8.411 0.026 . 1 . . . . . 19 GLY H . 50962 1 174 . 1 . 1 19 19 GLY HA2 H 1 3.875 0.000 . 1 . . . . . 19 GLY HA2 . 50962 1 175 . 1 . 1 19 19 GLY HA3 H 1 3.875 0.000 . 1 . . . . . 19 GLY HA3 . 50962 1 176 . 1 . 1 19 19 GLY C C 13 172.613 1.364 . 1 . . . . . 19 GLY C . 50962 1 177 . 1 . 1 19 19 GLY CA C 13 45.095 0.091 . 1 . . . . . 19 GLY CA . 50962 1 178 . 1 . 1 19 19 GLY N N 15 109.259 0.018 . 1 . . . . . 19 GLY N . 50962 1 179 . 1 . 1 20 20 ASN H H 1 8.273 0.031 . 1 . . . . . 20 ASN H . 50962 1 180 . 1 . 1 20 20 ASN HA H 1 4.680 0.000 . 1 . . . . . 20 ASN HA . 50962 1 181 . 1 . 1 20 20 ASN HB2 H 1 2.733 0.000 . 1 . . . . . 20 ASN HB2 . 50962 1 182 . 1 . 1 20 20 ASN HB3 H 1 2.733 0.000 . 1 . . . . . 20 ASN HB3 . 50962 1 183 . 1 . 1 20 20 ASN C C 13 174.244 1.365 . 1 . . . . . 20 ASN C . 50962 1 184 . 1 . 1 20 20 ASN CA C 13 53.158 0.019 . 1 . . . . . 20 ASN CA . 50962 1 185 . 1 . 1 20 20 ASN CB C 13 38.972 0.029 . 1 . . . . . 20 ASN CB . 50962 1 186 . 1 . 1 20 20 ASN N N 15 118.580 0.052 . 1 . . . . . 20 ASN N . 50962 1 187 . 1 . 1 21 21 SER H H 1 8.285 0.025 . 1 . . . . . 21 SER H . 50962 1 188 . 1 . 1 21 21 SER HA H 1 4.284 0.000 . 1 . . . . . 21 SER HA . 50962 1 189 . 1 . 1 21 21 SER HB2 H 1 3.761 0.000 . 2 . . . . . 21 SER HB2 . 50962 1 190 . 1 . 1 21 21 SER HB3 H 1 3.825 0.000 . 2 . . . . . 21 SER HB3 . 50962 1 191 . 1 . 1 21 21 SER C C 13 173.307 1.370 . 1 . . . . . 21 SER C . 50962 1 192 . 1 . 1 21 21 SER CA C 13 58.711 0.032 . 1 . . . . . 21 SER CA . 50962 1 193 . 1 . 1 21 21 SER CB C 13 63.694 0.029 . 1 . . . . . 21 SER CB . 50962 1 194 . 1 . 1 21 21 SER N N 15 116.304 0.055 . 1 . . . . . 21 SER N . 50962 1 195 . 1 . 1 22 22 ASN H H 1 8.398 0.027 . 1 . . . . . 22 ASN H . 50962 1 196 . 1 . 1 22 22 ASN HA H 1 4.549 0.000 . 1 . . . . . 22 ASN HA . 50962 1 197 . 1 . 1 22 22 ASN HB2 H 1 2.659 0.000 . 1 . . . . . 22 ASN HB2 . 50962 1 198 . 1 . 1 22 22 ASN HB3 H 1 2.659 0.000 . 1 . . . . . 22 ASN HB3 . 50962 1 199 . 1 . 1 22 22 ASN C C 13 174.369 1.355 . 1 . . . . . 22 ASN C . 50962 1 200 . 1 . 1 22 22 ASN CA C 13 53.630 0.014 . 1 . . . . . 22 ASN CA . 50962 1 201 . 1 . 1 22 22 ASN CB C 13 38.535 0.037 . 1 . . . . . 22 ASN CB . 50962 1 202 . 1 . 1 22 22 ASN N N 15 120.580 0.027 . 1 . . . . . 22 ASN N . 50962 1 203 . 1 . 1 23 23 LYS H H 1 8.027 0.027 . 1 . . . . . 23 LYS H . 50962 1 204 . 1 . 1 23 23 LYS HA H 1 4.046 0.000 . 1 . . . . . 23 LYS HA . 50962 1 205 . 1 . 1 23 23 LYS HB2 H 1 1.521 0.000 . 1 . . . . . 23 LYS HB2 . 50962 1 206 . 1 . 1 23 23 LYS HB3 H 1 1.521 0.000 . 1 . . . . . 23 LYS HB3 . 50962 1 207 . 1 . 1 23 23 LYS HG2 H 1 1.074 0.000 . 1 . . . . . 23 LYS HG2 . 50962 1 208 . 1 . 1 23 23 LYS HG3 H 1 1.074 0.000 . 1 . . . . . 23 LYS HG3 . 50962 1 209 . 1 . 1 23 23 LYS HD2 H 1 1.467 0.000 . 1 . . . . . 23 LYS HD2 . 50962 1 210 . 1 . 1 23 23 LYS HD3 H 1 1.467 0.000 . 1 . . . . . 23 LYS HD3 . 50962 1 211 . 1 . 1 23 23 LYS HE2 H 1 2.767 0.000 . 1 . . . . . 23 LYS HE2 . 50962 1 212 . 1 . 1 23 23 LYS HE3 H 1 2.767 0.000 . 1 . . . . . 23 LYS HE3 . 50962 1 213 . 1 . 1 23 23 LYS C C 13 175.281 1.351 . 1 . . . . . 23 LYS C . 50962 1 214 . 1 . 1 23 23 LYS CA C 13 57.259 0.012 . 1 . . . . . 23 LYS CA . 50962 1 215 . 1 . 1 23 23 LYS CB C 13 32.440 0.024 . 1 . . . . . 23 LYS CB . 50962 1 216 . 1 . 1 23 23 LYS N N 15 121.073 0.045 . 1 . . . . . 23 LYS N . 50962 1 217 . 1 . 1 24 24 TRP H H 1 7.824 0.027 . 1 . . . . . 24 TRP H . 50962 1 218 . 1 . 1 24 24 TRP HA H 1 4.583 0.000 . 1 . . . . . 24 TRP HA . 50962 1 219 . 1 . 1 24 24 TRP HB2 H 1 3.148 0.000 . 2 . . . . . 24 TRP HB2 . 50962 1 220 . 1 . 1 24 24 TRP HB3 H 1 3.246 0.000 . 2 . . . . . 24 TRP HB3 . 50962 1 221 . 1 . 1 24 24 TRP C C 13 175.083 1.357 . 1 . . . . . 24 TRP C . 50962 1 222 . 1 . 1 24 24 TRP CA C 13 57.199 0.031 . 1 . . . . . 24 TRP CA . 50962 1 223 . 1 . 1 24 24 TRP CB C 13 29.195 0.021 . 1 . . . . . 24 TRP CB . 50962 1 224 . 1 . 1 24 24 TRP N N 15 119.992 0.037 . 1 . . . . . 24 TRP N . 50962 1 225 . 1 . 1 25 25 LYS H H 1 7.840 0.026 . 1 . . . . . 25 LYS H . 50962 1 226 . 1 . 1 25 25 LYS HA H 1 4.044 0.000 . 1 . . . . . 25 LYS HA . 50962 1 227 . 1 . 1 25 25 LYS HB2 H 1 1.537 0.000 . 2 . . . . . 25 LYS HB2 . 50962 1 228 . 1 . 1 25 25 LYS HB3 H 1 1.601 0.000 . 2 . . . . . 25 LYS HB3 . 50962 1 229 . 1 . 1 25 25 LYS HG2 H 1 1.141 0.000 . 1 . . . . . 25 LYS HG2 . 50962 1 230 . 1 . 1 25 25 LYS HG3 H 1 1.141 0.000 . 1 . . . . . 25 LYS HG3 . 50962 1 231 . 1 . 1 25 25 LYS HD2 H 1 1.537 0.000 . 2 . . . . . 25 LYS HD2 . 50962 1 232 . 1 . 1 25 25 LYS HD3 H 1 1.601 0.000 . 2 . . . . . 25 LYS HD3 . 50962 1 233 . 1 . 1 25 25 LYS HE2 H 1 2.862 0.000 . 1 . . . . . 25 LYS HE2 . 50962 1 234 . 1 . 1 25 25 LYS HE3 H 1 2.862 0.000 . 1 . . . . . 25 LYS HE3 . 50962 1 235 . 1 . 1 25 25 LYS C C 13 175.048 1.376 . 1 . . . . . 25 LYS C . 50962 1 236 . 1 . 1 25 25 LYS CA C 13 56.894 0.035 . 1 . . . . . 25 LYS CA . 50962 1 237 . 1 . 1 25 25 LYS CB C 13 32.880 0.021 . 1 . . . . . 25 LYS CB . 50962 1 238 . 1 . 1 25 25 LYS N N 15 121.856 0.068 . 1 . . . . . 25 LYS N . 50962 1 239 . 1 . 1 26 26 HIS H H 1 8.218 0.022 . 1 . . . . . 26 HIS H . 50962 1 240 . 1 . 1 26 26 HIS HA H 1 4.524 0.000 . 1 . . . . . 26 HIS HA . 50962 1 241 . 1 . 1 26 26 HIS HB2 H 1 3.047 0.000 . 2 . . . . . 26 HIS HB2 . 50962 1 242 . 1 . 1 26 26 HIS HB3 H 1 3.141 0.000 . 2 . . . . . 26 HIS HB3 . 50962 1 243 . 1 . 1 26 26 HIS C C 13 173.399 1.368 . 1 . . . . . 26 HIS C . 50962 1 244 . 1 . 1 26 26 HIS CA C 13 55.579 0.025 . 1 . . . . . 26 HIS CA . 50962 1 245 . 1 . 1 26 26 HIS CB C 13 28.901 0.001 . 1 . . . . . 26 HIS CB . 50962 1 246 . 1 . 1 26 26 HIS N N 15 118.858 0.047 . 1 . . . . . 26 HIS N . 50962 1 247 . 1 . 1 27 27 LEU H H 1 8.110 0.029 . 1 . . . . . 27 LEU H . 50962 1 248 . 1 . 1 27 27 LEU HA H 1 4.213 0.000 . 1 . . . . . 27 LEU HA . 50962 1 249 . 1 . 1 27 27 LEU HB2 H 1 1.483 0.000 . 2 . . . . . 27 LEU HB2 . 50962 1 250 . 1 . 1 27 27 LEU HB3 H 1 1.581 0.000 . 2 . . . . . 27 LEU HB3 . 50962 1 251 . 1 . 1 27 27 LEU HG H 1 1.483 0.000 . 1 . . . . . 27 LEU HG . 50962 1 252 . 1 . 1 27 27 LEU HD11 H 1 0.789 0.000 . 2 . . . . . 27 LEU HD11 . 50962 1 253 . 1 . 1 27 27 LEU HD12 H 1 0.789 0.000 . 2 . . . . . 27 LEU HD12 . 50962 1 254 . 1 . 1 27 27 LEU HD13 H 1 0.789 0.000 . 2 . . . . . 27 LEU HD13 . 50962 1 255 . 1 . 1 27 27 LEU HD21 H 1 0.832 0.000 . 2 . . . . . 27 LEU HD21 . 50962 1 256 . 1 . 1 27 27 LEU HD22 H 1 0.832 0.000 . 2 . . . . . 27 LEU HD22 . 50962 1 257 . 1 . 1 27 27 LEU HD23 H 1 0.832 0.000 . 2 . . . . . 27 LEU HD23 . 50962 1 258 . 1 . 1 27 27 LEU C C 13 176.037 1.371 . 1 . . . . . 27 LEU C . 50962 1 259 . 1 . 1 27 27 LEU CA C 13 55.552 0.046 . 1 . . . . . 27 LEU CA . 50962 1 260 . 1 . 1 27 27 LEU CB C 13 42.302 0.017 . 1 . . . . . 27 LEU CB . 50962 1 261 . 1 . 1 27 27 LEU N N 15 123.195 0.044 . 1 . . . . . 27 LEU N . 50962 1 262 . 1 . 1 28 28 GLN H H 1 8.285 0.025 . 1 . . . . . 28 GLN H . 50962 1 263 . 1 . 1 28 28 GLN HA H 1 4.206 0.000 . 1 . . . . . 28 GLN HA . 50962 1 264 . 1 . 1 28 28 GLN HB2 H 1 1.902 0.000 . 2 . . . . . 28 GLN HB2 . 50962 1 265 . 1 . 1 28 28 GLN HB3 H 1 2.003 0.000 . 2 . . . . . 28 GLN HB3 . 50962 1 266 . 1 . 1 28 28 GLN HG2 H 1 2.241 0.000 . 1 . . . . . 28 GLN HG2 . 50962 1 267 . 1 . 1 28 28 GLN HG3 H 1 2.241 0.000 . 1 . . . . . 28 GLN HG3 . 50962 1 268 . 1 . 1 28 28 GLN C C 13 174.746 1.363 . 1 . . . . . 28 GLN C . 50962 1 269 . 1 . 1 28 28 GLN CA C 13 55.960 0.021 . 1 . . . . . 28 GLN CA . 50962 1 270 . 1 . 1 28 28 GLN CB C 13 29.235 0.028 . 1 . . . . . 28 GLN CB . 50962 1 271 . 1 . 1 28 28 GLN N N 15 120.712 0.023 . 1 . . . . . 28 GLN N . 50962 1 272 . 1 . 1 29 29 GLU H H 1 8.321 0.029 . 1 . . . . . 29 GLU H . 50962 1 273 . 1 . 1 29 29 GLU HA H 1 4.164 0.000 . 1 . . . . . 29 GLU HA . 50962 1 274 . 1 . 1 29 29 GLU HB2 H 1 1.891 0.000 . 2 . . . . . 29 GLU HB2 . 50962 1 275 . 1 . 1 29 29 GLU HB3 H 1 1.943 0.000 . 2 . . . . . 29 GLU HB3 . 50962 1 276 . 1 . 1 29 29 GLU HG2 H 1 2.179 0.000 . 1 . . . . . 29 GLU HG2 . 50962 1 277 . 1 . 1 29 29 GLU HG3 H 1 2.179 0.000 . 1 . . . . . 29 GLU HG3 . 50962 1 278 . 1 . 1 29 29 GLU C C 13 174.935 1.363 . 1 . . . . . 29 GLU C . 50962 1 279 . 1 . 1 29 29 GLU CA C 13 56.682 0.006 . 1 . . . . . 29 GLU CA . 50962 1 280 . 1 . 1 29 29 GLU CB C 13 30.379 0.015 . 1 . . . . . 29 GLU CB . 50962 1 281 . 1 . 1 29 29 GLU N N 15 122.289 0.041 . 1 . . . . . 29 GLU N . 50962 1 282 . 1 . 1 30 30 ASN H H 1 8.420 0.030 . 1 . . . . . 30 ASN H . 50962 1 283 . 1 . 1 30 30 ASN HA H 1 4.211 0.000 . 1 . . . . . 30 ASN HA . 50962 1 284 . 1 . 1 30 30 ASN HB2 H 1 2.695 0.002 . 2 . . . . . 30 ASN HB2 . 50962 1 285 . 1 . 1 30 30 ASN HB3 H 1 2.762 0.001 . 2 . . . . . 30 ASN HB3 . 50962 1 286 . 1 . 1 30 30 ASN C C 13 175.405 1.357 . 1 . . . . . 30 ASN C . 50962 1 287 . 1 . 1 30 30 ASN CA C 13 53.305 0.039 . 1 . . . . . 30 ASN CA . 50962 1 288 . 1 . 1 30 30 ASN CB C 13 38.683 0.064 . 1 . . . . . 30 ASN CB . 50962 1 289 . 1 . 1 30 30 ASN N N 15 120.216 0.062 . 1 . . . . . 30 ASN N . 50962 1 290 . 1 . 1 31 31 LYS H H 1 8.211 0.025 . 1 . . . . . 31 LYS H . 50962 1 291 . 1 . 1 31 31 LYS HA H 1 4.205 0.000 . 1 . . . . . 31 LYS HA . 50962 1 292 . 1 . 1 31 31 LYS HB2 H 1 1.675 0.000 . 2 . . . . . 31 LYS HB2 . 50962 1 293 . 1 . 1 31 31 LYS HB3 H 1 1.788 0.000 . 2 . . . . . 31 LYS HB3 . 50962 1 294 . 1 . 1 31 31 LYS HG2 H 1 1.316 0.000 . 2 . . . . . 31 LYS HG2 . 50962 1 295 . 1 . 1 31 31 LYS HG3 H 1 1.359 0.000 . 2 . . . . . 31 LYS HG3 . 50962 1 296 . 1 . 1 31 31 LYS HE2 H 1 2.912 0.000 . 1 . . . . . 31 LYS HE2 . 50962 1 297 . 1 . 1 31 31 LYS HE3 H 1 2.912 0.000 . 1 . . . . . 31 LYS HE3 . 50962 1 298 . 1 . 1 31 31 LYS C C 13 175.447 1.369 . 1 . . . . . 31 LYS C . 50962 1 299 . 1 . 1 31 31 LYS CA C 13 56.626 0.037 . 1 . . . . . 31 LYS CA . 50962 1 300 . 1 . 1 31 31 LYS CB C 13 32.875 0.000 . 1 . . . . . 31 LYS CB . 50962 1 301 . 1 . 1 31 31 LYS N N 15 121.596 0.029 . 1 . . . . . 31 LYS N . 50962 1 302 . 1 . 1 32 32 LYS H H 1 8.187 0.027 . 1 . . . . . 32 LYS H . 50962 1 303 . 1 . 1 32 32 LYS HA H 1 4.215 0.000 . 1 . . . . . 32 LYS HA . 50962 1 304 . 1 . 1 32 32 LYS HB2 H 1 1.715 0.000 . 2 . . . . . 32 LYS HB2 . 50962 1 305 . 1 . 1 32 32 LYS HB3 H 1 1.777 0.000 . 2 . . . . . 32 LYS HB3 . 50962 1 306 . 1 . 1 32 32 LYS HG2 H 1 1.345 0.000 . 2 . . . . . 32 LYS HG2 . 50962 1 307 . 1 . 1 32 32 LYS HG3 H 1 1.381 0.000 . 2 . . . . . 32 LYS HG3 . 50962 1 308 . 1 . 1 32 32 LYS HD2 H 1 1.601 0.000 . 1 . . . . . 32 LYS HD2 . 50962 1 309 . 1 . 1 32 32 LYS HD3 H 1 1.601 0.000 . 1 . . . . . 32 LYS HD3 . 50962 1 310 . 1 . 1 32 32 LYS HE2 H 1 2.922 0.000 . 1 . . . . . 32 LYS HE2 . 50962 1 311 . 1 . 1 32 32 LYS HE3 H 1 2.922 0.000 . 1 . . . . . 32 LYS HE3 . 50962 1 312 . 1 . 1 32 32 LYS C C 13 175.852 1.359 . 1 . . . . . 32 LYS C . 50962 1 313 . 1 . 1 32 32 LYS CA C 13 56.667 0.014 . 1 . . . . . 32 LYS CA . 50962 1 314 . 1 . 1 32 32 LYS CB C 13 32.884 0.034 . 1 . . . . . 32 LYS CB . 50962 1 315 . 1 . 1 32 32 LYS N N 15 121.437 0.030 . 1 . . . . . 32 LYS N . 50962 1 316 . 1 . 1 33 33 GLY H H 1 8.287 0.023 . 1 . . . . . 33 GLY H . 50962 1 317 . 1 . 1 33 33 GLY HA2 H 1 3.876 0.000 . 1 . . . . . 33 GLY HA2 . 50962 1 318 . 1 . 1 33 33 GLY HA3 H 1 3.876 0.000 . 1 . . . . . 33 GLY HA3 . 50962 1 319 . 1 . 1 33 33 GLY C C 13 172.827 1.359 . 1 . . . . . 33 GLY C . 50962 1 320 . 1 . 1 33 33 GLY CA C 13 45.335 0.039 . 1 . . . . . 33 GLY CA . 50962 1 321 . 1 . 1 33 33 GLY N N 15 109.691 0.044 . 1 . . . . . 33 GLY N . 50962 1 322 . 1 . 1 34 34 ARG H H 1 8.147 0.028 . 1 . . . . . 34 ARG H . 50962 1 323 . 1 . 1 34 34 ARG HA H 1 4.242 0.000 . 1 . . . . . 34 ARG HA . 50962 1 324 . 1 . 1 34 34 ARG HB2 H 1 1.678 0.000 . 2 . . . . . 34 ARG HB2 . 50962 1 325 . 1 . 1 34 34 ARG HB3 H 1 1.762 0.000 . 2 . . . . . 34 ARG HB3 . 50962 1 326 . 1 . 1 34 34 ARG HG2 H 1 1.532 0.000 . 1 . . . . . 34 ARG HG2 . 50962 1 327 . 1 . 1 34 34 ARG HG3 H 1 1.532 0.000 . 1 . . . . . 34 ARG HG3 . 50962 1 328 . 1 . 1 34 34 ARG HD2 H 1 3.106 0.000 . 1 . . . . . 34 ARG HD2 . 50962 1 329 . 1 . 1 34 34 ARG HD3 H 1 3.106 0.000 . 1 . . . . . 34 ARG HD3 . 50962 1 330 . 1 . 1 34 34 ARG C C 13 174.857 1.374 . 1 . . . . . 34 ARG C . 50962 1 331 . 1 . 1 34 34 ARG CA C 13 56.162 0.087 . 1 . . . . . 34 ARG CA . 50962 1 332 . 1 . 1 34 34 ARG CB C 13 30.686 0.046 . 1 . . . . . 34 ARG CB . 50962 1 333 . 1 . 1 34 34 ARG N N 15 120.355 0.048 . 1 . . . . . 34 ARG N . 50962 1 334 . 1 . 1 35 35 ASN H H 1 8.444 0.026 . 1 . . . . . 35 ASN H . 50962 1 335 . 1 . 1 35 35 ASN HA H 1 4.493 0.000 . 1 . . . . . 35 ASN HA . 50962 1 336 . 1 . 1 35 35 ASN HB2 H 1 2.587 0.000 . 1 . . . . . 35 ASN HB2 . 50962 1 337 . 1 . 1 35 35 ASN HB3 H 1 2.587 0.000 . 1 . . . . . 35 ASN HB3 . 50962 1 338 . 1 . 1 35 35 ASN C C 13 174.922 1.373 . 1 . . . . . 35 ASN C . 50962 1 339 . 1 . 1 35 35 ASN CA C 13 53.257 0.014 . 1 . . . . . 35 ASN CA . 50962 1 340 . 1 . 1 35 35 ASN CB C 13 38.701 0.005 . 1 . . . . . 35 ASN CB . 50962 1 341 . 1 . 1 35 35 ASN N N 15 119.712 0.058 . 1 . . . . . 35 ASN N . 50962 1 342 . 1 . 1 36 36 ARG H H 1 8.259 0.025 . 1 . . . . . 36 ARG H . 50962 1 343 . 1 . 1 36 36 ARG HA H 1 4.231 0.000 . 1 . . . . . 36 ARG HA . 50962 1 344 . 1 . 1 36 36 ARG HB2 H 1 1.678 0.000 . 2 . . . . . 36 ARG HB2 . 50962 1 345 . 1 . 1 36 36 ARG HB3 H 1 1.786 0.000 . 2 . . . . . 36 ARG HB3 . 50962 1 346 . 1 . 1 36 36 ARG HG2 H 1 1.534 0.000 . 1 . . . . . 36 ARG HG2 . 50962 1 347 . 1 . 1 36 36 ARG HG3 H 1 1.534 0.000 . 1 . . . . . 36 ARG HG3 . 50962 1 348 . 1 . 1 36 36 ARG HD2 H 1 3.104 0.000 . 1 . . . . . 36 ARG HD2 . 50962 1 349 . 1 . 1 36 36 ARG HD3 H 1 3.104 0.000 . 1 . . . . . 36 ARG HD3 . 50962 1 350 . 1 . 1 36 36 ARG C C 13 174.900 1.351 . 1 . . . . . 36 ARG C . 50962 1 351 . 1 . 1 36 36 ARG CA C 13 56.200 0.081 . 1 . . . . . 36 ARG CA . 50962 1 352 . 1 . 1 36 36 ARG CB C 13 30.619 0.027 . 1 . . . . . 36 ARG CB . 50962 1 353 . 1 . 1 36 36 ARG N N 15 122.000 0.062 . 1 . . . . . 36 ARG N . 50962 1 354 . 1 . 1 37 37 ARG H H 1 8.381 0.025 . 1 . . . . . 37 ARG H . 50962 1 355 . 1 . 1 37 37 ARG HA H 1 4.317 0.000 . 1 . . . . . 37 ARG HA . 50962 1 356 . 1 . 1 37 37 ARG HB2 H 1 1.684 0.000 . 2 . . . . . 37 ARG HB2 . 50962 1 357 . 1 . 1 37 37 ARG HB3 H 1 1.786 0.000 . 2 . . . . . 37 ARG HB3 . 50962 1 358 . 1 . 1 37 37 ARG HG2 H 1 1.543 0.000 . 1 . . . . . 37 ARG HG2 . 50962 1 359 . 1 . 1 37 37 ARG HG3 H 1 1.543 0.000 . 1 . . . . . 37 ARG HG3 . 50962 1 360 . 1 . 1 37 37 ARG HD2 H 1 3.116 0.000 . 1 . . . . . 37 ARG HD2 . 50962 1 361 . 1 . 1 37 37 ARG HD3 H 1 3.116 0.000 . 1 . . . . . 37 ARG HD3 . 50962 1 362 . 1 . 1 37 37 ARG C C 13 175.200 1.354 . 1 . . . . . 37 ARG C . 50962 1 363 . 1 . 1 37 37 ARG CA C 13 56.184 0.064 . 1 . . . . . 37 ARG CA . 50962 1 364 . 1 . 1 37 37 ARG CB C 13 30.670 0.017 . 1 . . . . . 37 ARG CB . 50962 1 365 . 1 . 1 37 37 ARG N N 15 122.018 0.037 . 1 . . . . . 37 ARG N . 50962 1 366 . 1 . 1 38 38 THR H H 1 8.039 0.023 . 1 . . . . . 38 THR H . 50962 1 367 . 1 . 1 38 38 THR HA H 1 4.191 0.004 . 1 . . . . . 38 THR HA . 50962 1 368 . 1 . 1 38 38 THR HB H 1 4.105 0.001 . 1 . . . . . 38 THR HB . 50962 1 369 . 1 . 1 38 38 THR HG21 H 1 1.069 0.000 . 1 . . . . . 38 THR HG21 . 50962 1 370 . 1 . 1 38 38 THR HG22 H 1 1.069 0.000 . 1 . . . . . 38 THR HG22 . 50962 1 371 . 1 . 1 38 38 THR HG23 H 1 1.069 0.000 . 1 . . . . . 38 THR HG23 . 50962 1 372 . 1 . 1 38 38 THR C C 13 173.129 1.365 . 1 . . . . . 38 THR C . 50962 1 373 . 1 . 1 38 38 THR CA C 13 61.995 0.067 . 1 . . . . . 38 THR CA . 50962 1 374 . 1 . 1 38 38 THR CB C 13 69.820 0.047 . 1 . . . . . 38 THR CB . 50962 1 375 . 1 . 1 38 38 THR N N 15 114.491 0.047 . 1 . . . . . 38 THR N . 50962 1 376 . 1 . 1 39 39 HIS H H 1 8.428 0.025 . 1 . . . . . 39 HIS H . 50962 1 377 . 1 . 1 39 39 HIS HA H 1 4.564 0.000 . 1 . . . . . 39 HIS HA . 50962 1 378 . 1 . 1 39 39 HIS HB2 H 1 3.030 0.000 . 2 . . . . . 39 HIS HB2 . 50962 1 379 . 1 . 1 39 39 HIS HB3 H 1 3.138 0.000 . 2 . . . . . 39 HIS HB3 . 50962 1 380 . 1 . 1 39 39 HIS C C 13 173.152 1.361 . 1 . . . . . 39 HIS C . 50962 1 381 . 1 . 1 39 39 HIS CA C 13 55.638 0.023 . 1 . . . . . 39 HIS CA . 50962 1 382 . 1 . 1 39 39 HIS CB C 13 28.899 0.013 . 1 . . . . . 39 HIS CB . 50962 1 383 . 1 . 1 39 39 HIS N N 15 119.506 0.035 . 1 . . . . . 39 HIS N . 50962 1 384 . 1 . 1 40 40 GLU H H 1 8.358 0.028 . 1 . . . . . 40 GLU H . 50962 1 385 . 1 . 1 40 40 GLU HA H 1 4.081 0.000 . 1 . . . . . 40 GLU HA . 50962 1 386 . 1 . 1 40 40 GLU HB2 H 1 1.787 0.000 . 1 . . . . . 40 GLU HB2 . 50962 1 387 . 1 . 1 40 40 GLU HB3 H 1 1.787 0.000 . 1 . . . . . 40 GLU HB3 . 50962 1 388 . 1 . 1 40 40 GLU HG2 H 1 2.016 0.000 . 1 . . . . . 40 GLU HG2 . 50962 1 389 . 1 . 1 40 40 GLU HG3 H 1 2.016 0.000 . 1 . . . . . 40 GLU HG3 . 50962 1 390 . 1 . 1 40 40 GLU C C 13 174.800 1.368 . 1 . . . . . 40 GLU C . 50962 1 391 . 1 . 1 40 40 GLU CA C 13 56.978 0.015 . 1 . . . . . 40 GLU CA . 50962 1 392 . 1 . 1 40 40 GLU CB C 13 30.156 0.027 . 1 . . . . . 40 GLU CB . 50962 1 393 . 1 . 1 40 40 GLU N N 15 121.881 0.045 . 1 . . . . . 40 GLU N . 50962 1 394 . 1 . 1 41 41 PHE H H 1 8.197 0.030 . 1 . . . . . 41 PHE H . 50962 1 395 . 1 . 1 41 41 PHE HA H 1 4.525 0.000 . 1 . . . . . 41 PHE HA . 50962 1 396 . 1 . 1 41 41 PHE HB2 H 1 2.944 0.000 . 2 . . . . . 41 PHE HB2 . 50962 1 397 . 1 . 1 41 41 PHE HB3 H 1 3.098 0.000 . 2 . . . . . 41 PHE HB3 . 50962 1 398 . 1 . 1 41 41 PHE C C 13 173.859 1.288 . 1 . . . . . 41 PHE C . 50962 1 399 . 1 . 1 41 41 PHE CA C 13 57.734 0.016 . 1 . . . . . 41 PHE CA . 50962 1 400 . 1 . 1 41 41 PHE CB C 13 39.239 0.005 . 1 . . . . . 41 PHE CB . 50962 1 401 . 1 . 1 41 41 PHE N N 15 119.875 0.035 . 1 . . . . . 41 PHE N . 50962 1 402 . 1 . 1 42 42 GLU H H 1 8.113 0.023 . 1 . . . . . 42 GLU H . 50962 1 403 . 1 . 1 42 42 GLU HA H 1 4.189 0.000 . 1 . . . . . 42 GLU HA . 50962 1 404 . 1 . 1 42 42 GLU HB2 H 1 1.849 0.000 . 2 . . . . . 42 GLU HB2 . 50962 1 405 . 1 . 1 42 42 GLU HB3 H 1 1.925 0.000 . 2 . . . . . 42 GLU HB3 . 50962 1 406 . 1 . 1 42 42 GLU HG2 H 1 2.156 0.000 . 1 . . . . . 42 GLU HG2 . 50962 1 407 . 1 . 1 42 42 GLU HG3 H 1 2.156 0.000 . 1 . . . . . 42 GLU HG3 . 50962 1 408 . 1 . 1 42 42 GLU C C 13 174.599 1.370 . 1 . . . . . 42 GLU C . 50962 1 409 . 1 . 1 42 42 GLU CA C 13 56.346 0.030 . 1 . . . . . 42 GLU CA . 50962 1 410 . 1 . 1 42 42 GLU CB C 13 30.407 0.008 . 1 . . . . . 42 GLU CB . 50962 1 411 . 1 . 1 42 42 GLU N N 15 122.218 0.102 . 1 . . . . . 42 GLU N . 50962 1 412 . 1 . 1 43 43 ARG H H 1 8.207 0.029 . 1 . . . . . 43 ARG H . 50962 1 413 . 1 . 1 43 43 ARG HA H 1 4.214 0.000 . 1 . . . . . 43 ARG HA . 50962 1 414 . 1 . 1 43 43 ARG HB2 H 1 1.663 0.000 . 2 . . . . . 43 ARG HB2 . 50962 1 415 . 1 . 1 43 43 ARG HB3 H 1 1.766 0.000 . 2 . . . . . 43 ARG HB3 . 50962 1 416 . 1 . 1 43 43 ARG HG2 H 1 1.559 0.000 . 1 . . . . . 43 ARG HG2 . 50962 1 417 . 1 . 1 43 43 ARG HG3 H 1 1.559 0.000 . 1 . . . . . 43 ARG HG3 . 50962 1 418 . 1 . 1 43 43 ARG HD2 H 1 3.124 0.000 . 1 . . . . . 43 ARG HD2 . 50962 1 419 . 1 . 1 43 43 ARG HD3 H 1 3.124 0.000 . 1 . . . . . 43 ARG HD3 . 50962 1 420 . 1 . 1 43 43 ARG C C 13 174.225 1.367 . 1 . . . . . 43 ARG C . 50962 1 421 . 1 . 1 43 43 ARG CA C 13 55.767 0.000 . 1 . . . . . 43 ARG CA . 50962 1 422 . 1 . 1 43 43 ARG CB C 13 30.836 0.000 . 1 . . . . . 43 ARG CB . 50962 1 423 . 1 . 1 43 43 ARG N N 15 122.024 0.037 . 1 . . . . . 43 ARG N . 50962 1 424 . 1 . 1 44 44 ALA H H 1 8.230 0.020 . 1 . . . . . 44 ALA H . 50962 1 425 . 1 . 1 44 44 ALA C C 13 172.711 0.005 . 1 . . . . . 44 ALA C . 50962 1 426 . 1 . 1 44 44 ALA CA C 13 50.477 0.013 . 1 . . . . . 44 ALA CA . 50962 1 427 . 1 . 1 44 44 ALA CB C 13 18.101 0.009 . 1 . . . . . 44 ALA CB . 50962 1 428 . 1 . 1 44 44 ALA N N 15 126.469 0.034 . 1 . . . . . 44 ALA N . 50962 1 429 . 1 . 1 45 45 PRO HA H 1 4.352 0.009 . 1 . . . . . 45 PRO HA . 50962 1 430 . 1 . 1 45 45 PRO HB2 H 1 2.224 0.010 . 2 . . . . . 45 PRO HB2 . 50962 1 431 . 1 . 1 45 45 PRO HB3 H 1 1.840 0.008 . 2 . . . . . 45 PRO HB3 . 50962 1 432 . 1 . 1 45 45 PRO HG2 H 1 1.944 0.010 . 1 . . . . . 45 PRO HG2 . 50962 1 433 . 1 . 1 45 45 PRO HG3 H 1 1.944 0.010 . 1 . . . . . 45 PRO HG3 . 50962 1 434 . 1 . 1 45 45 PRO HD2 H 1 3.554 0.000 . 2 . . . . . 45 PRO HD2 . 50962 1 435 . 1 . 1 45 45 PRO HD3 H 1 3.683 0.000 . 2 . . . . . 45 PRO HD3 . 50962 1 436 . 1 . 1 45 45 PRO C C 13 175.438 1.365 . 1 . . . . . 45 PRO C . 50962 1 437 . 1 . 1 45 45 PRO CA C 13 63.034 0.105 . 1 . . . . . 45 PRO CA . 50962 1 438 . 1 . 1 45 45 PRO CB C 13 31.986 0.000 . 1 . . . . . 45 PRO CB . 50962 1 439 . 1 . 1 45 45 PRO N N 15 135.598 0.000 . 1 . . . . . 45 PRO N . 50962 1 440 . 1 . 1 46 46 ARG H H 1 8.334 0.024 . 1 . . . . . 46 ARG H . 50962 1 441 . 1 . 1 46 46 ARG HA H 1 4.270 0.000 . 1 . . . . . 46 ARG HA . 50962 1 442 . 1 . 1 46 46 ARG HB2 H 1 1.719 0.000 . 2 . . . . . 46 ARG HB2 . 50962 1 443 . 1 . 1 46 46 ARG HB3 H 1 1.789 0.000 . 2 . . . . . 46 ARG HB3 . 50962 1 444 . 1 . 1 46 46 ARG HG2 H 1 1.575 0.000 . 1 . . . . . 46 ARG HG2 . 50962 1 445 . 1 . 1 46 46 ARG HG3 H 1 1.575 0.000 . 1 . . . . . 46 ARG HG3 . 50962 1 446 . 1 . 1 46 46 ARG HD2 H 1 3.129 0.000 . 1 . . . . . 46 ARG HD2 . 50962 1 447 . 1 . 1 46 46 ARG HD3 H 1 3.129 0.000 . 1 . . . . . 46 ARG HD3 . 50962 1 448 . 1 . 1 46 46 ARG C C 13 174.893 1.355 . 1 . . . . . 46 ARG C . 50962 1 449 . 1 . 1 46 46 ARG CA C 13 56.015 0.027 . 1 . . . . . 46 ARG CA . 50962 1 450 . 1 . 1 46 46 ARG CB C 13 30.915 0.001 . 1 . . . . . 46 ARG CB . 50962 1 451 . 1 . 1 46 46 ARG N N 15 120.931 0.030 . 1 . . . . . 46 ARG N . 50962 1 452 . 1 . 1 47 47 SER H H 1 8.332 0.023 . 1 . . . . . 47 SER H . 50962 1 453 . 1 . 1 47 47 SER HA H 1 4.429 0.000 . 1 . . . . . 47 SER HA . 50962 1 454 . 1 . 1 47 47 SER HB2 H 1 3.786 0.000 . 1 . . . . . 47 SER HB2 . 50962 1 455 . 1 . 1 47 47 SER HB3 H 1 3.786 0.000 . 1 . . . . . 47 SER HB3 . 50962 1 456 . 1 . 1 47 47 SER C C 13 172.190 1.363 . 1 . . . . . 47 SER C . 50962 1 457 . 1 . 1 47 47 SER CA C 13 58.300 0.048 . 1 . . . . . 47 SER CA . 50962 1 458 . 1 . 1 47 47 SER CB C 13 63.891 0.026 . 1 . . . . . 47 SER CB . 50962 1 459 . 1 . 1 47 47 SER N N 15 118.052 0.024 . 1 . . . . . 47 SER N . 50962 1 460 . 1 . 1 48 48 VAL H H 1 7.711 0.028 . 1 . . . . . 48 VAL H . 50962 1 461 . 1 . 1 48 48 VAL HA H 1 3.993 0.000 . 1 . . . . . 48 VAL HA . 50962 1 462 . 1 . 1 48 48 VAL HB H 1 2.033 0.009 . 1 . . . . . 48 VAL HB . 50962 1 463 . 1 . 1 48 48 VAL HG11 H 1 0.805 0.000 . 1 . . . . . 48 VAL HG11 . 50962 1 464 . 1 . 1 48 48 VAL HG12 H 1 0.805 0.000 . 1 . . . . . 48 VAL HG12 . 50962 1 465 . 1 . 1 48 48 VAL HG13 H 1 0.805 0.000 . 1 . . . . . 48 VAL HG13 . 50962 1 466 . 1 . 1 48 48 VAL HG21 H 1 0.805 0.000 . 1 . . . . . 48 VAL HG21 . 50962 1 467 . 1 . 1 48 48 VAL HG22 H 1 0.805 0.000 . 1 . . . . . 48 VAL HG22 . 50962 1 468 . 1 . 1 48 48 VAL HG23 H 1 0.805 0.000 . 1 . . . . . 48 VAL HG23 . 50962 1 469 . 1 . 1 48 48 VAL CA C 13 63.568 0.000 . 1 . . . . . 48 VAL CA . 50962 1 470 . 1 . 1 48 48 VAL CB C 13 33.315 0.006 . 1 . . . . . 48 VAL CB . 50962 1 471 . 1 . 1 48 48 VAL N N 15 125.368 0.054 . 1 . . . . . 48 VAL N . 50962 1 stop_ save_