data_5359 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5359 _Entry.Title ; 1H, 15N, 13C Backbone Chemical Shift Assignments for Free Bovine Pancreatic Trypsin Inhibitor (BPTI) at pH 5.8 and 36 Degrees ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-04-30 _Entry.Accession_date 2001-04-30 _Entry.Last_release_date 2002-04-30 _Entry.Original_release_date 2002-04-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Clelia Biamonti . . . . 5359 2 Michael Baran . C . . 5359 3 Gaetano Montelione . T . . 5359 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5359 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 5359 '15N chemical shifts' 53 5359 '1H chemical shifts' 209 5359 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 . . 2002-05-08 . original BMRB . 5359 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5358 'Complex form of BPTI with trypsin.' 5359 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5359 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structural and Dynamic Investigations of Macromolecular Recognition Processes by Nuclear Magnetic Resonance Spectroscopy ; _Citation.Status published _Citation.Type thesis _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 'Rutgers University' _Citation.Thesis_institution_city 'Piscataway, NJ' _Citation.Thesis_institution_country 'U. S. A.' _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 1996 _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 Clelia Biamonti . . . . 5359 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BPTI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BPTI _Assembly.Entry_ID 5359 _Assembly.ID 1 _Assembly.Name 'Bovine Pancreatic Trypsin Inhibitor' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5359 1 stop_ 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 BPTI 1 $BPTI . . . native . . . . . 5359 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 55 55 SG . . . . . . . . . . . . 5359 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 5359 1 3 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . . . 5359 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5PTI . . . . . . 5359 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID BPTI abbreviation 5359 1 'Bovine Pancreatic Trypsin Inhibitor' system 5359 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BPTI _Entity.Sf_category entity _Entity.Sf_framecode BPTI _Entity.Entry_ID 5359 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'bovine pancreatic trypsin inhibitor' _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 ; RPDFCLEPPYTGPCKARIIR YFYNAKAGLCQTFVYGGCRA KRNNFKSAEDCMRTCGGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BPTI abbreviation 5359 1 'bovine pancreatic trypsin inhibitor' common 5359 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 . ARG . 5359 1 2 . PRO . 5359 1 3 . ASP . 5359 1 4 . PHE . 5359 1 5 . CYS . 5359 1 6 . LEU . 5359 1 7 . GLU . 5359 1 8 . PRO . 5359 1 9 . PRO . 5359 1 10 . TYR . 5359 1 11 . THR . 5359 1 12 . GLY . 5359 1 13 . PRO . 5359 1 14 . CYS . 5359 1 15 . LYS . 5359 1 16 . ALA . 5359 1 17 . ARG . 5359 1 18 . ILE . 5359 1 19 . ILE . 5359 1 20 . ARG . 5359 1 21 . TYR . 5359 1 22 . PHE . 5359 1 23 . TYR . 5359 1 24 . ASN . 5359 1 25 . ALA . 5359 1 26 . LYS . 5359 1 27 . ALA . 5359 1 28 . GLY . 5359 1 29 . LEU . 5359 1 30 . CYS . 5359 1 31 . GLN . 5359 1 32 . THR . 5359 1 33 . PHE . 5359 1 34 . VAL . 5359 1 35 . TYR . 5359 1 36 . GLY . 5359 1 37 . GLY . 5359 1 38 . CYS . 5359 1 39 . ARG . 5359 1 40 . ALA . 5359 1 41 . LYS . 5359 1 42 . ARG . 5359 1 43 . ASN . 5359 1 44 . ASN . 5359 1 45 . PHE . 5359 1 46 . LYS . 5359 1 47 . SER . 5359 1 48 . ALA . 5359 1 49 . GLU . 5359 1 50 . ASP . 5359 1 51 . CYS . 5359 1 52 . MET . 5359 1 53 . ARG . 5359 1 54 . THR . 5359 1 55 . CYS . 5359 1 56 . GLY . 5359 1 57 . GLY . 5359 1 58 . ALA . 5359 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 . ARG 1 1 5359 1 . PRO 2 2 5359 1 . ASP 3 3 5359 1 . PHE 4 4 5359 1 . CYS 5 5 5359 1 . LEU 6 6 5359 1 . GLU 7 7 5359 1 . PRO 8 8 5359 1 . PRO 9 9 5359 1 . TYR 10 10 5359 1 . THR 11 11 5359 1 . GLY 12 12 5359 1 . PRO 13 13 5359 1 . CYS 14 14 5359 1 . LYS 15 15 5359 1 . ALA 16 16 5359 1 . ARG 17 17 5359 1 . ILE 18 18 5359 1 . ILE 19 19 5359 1 . ARG 20 20 5359 1 . TYR 21 21 5359 1 . PHE 22 22 5359 1 . TYR 23 23 5359 1 . ASN 24 24 5359 1 . ALA 25 25 5359 1 . LYS 26 26 5359 1 . ALA 27 27 5359 1 . GLY 28 28 5359 1 . LEU 29 29 5359 1 . CYS 30 30 5359 1 . GLN 31 31 5359 1 . THR 32 32 5359 1 . PHE 33 33 5359 1 . VAL 34 34 5359 1 . TYR 35 35 5359 1 . GLY 36 36 5359 1 . GLY 37 37 5359 1 . CYS 38 38 5359 1 . ARG 39 39 5359 1 . ALA 40 40 5359 1 . LYS 41 41 5359 1 . ARG 42 42 5359 1 . ASN 43 43 5359 1 . ASN 44 44 5359 1 . PHE 45 45 5359 1 . LYS 46 46 5359 1 . SER 47 47 5359 1 . ALA 48 48 5359 1 . GLU 49 49 5359 1 . ASP 50 50 5359 1 . CYS 51 51 5359 1 . MET 52 52 5359 1 . ARG 53 53 5359 1 . THR 54 54 5359 1 . CYS 55 55 5359 1 . GLY 56 56 5359 1 . GLY 57 57 5359 1 . ALA 58 58 5359 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5359 _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 $BPTI . 9913 . . 'Bos taurus' Cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . 5359 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5359 _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 $BPTI . 'recombinant technology' 'Escherichia coli' E.coli . . Escherichia coli . . . . . . . . . . 5359 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5359 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'bovine pancreatic trypsin inhibitor' . . . 1 $BPTI . . 0.75 . . mM . . . . 5359 1 2 CaCl2 . . . . . . . 25 . . mM . . . . 5359 1 3 NaAzide . . . . . . . 3 . . mM . . . . 5359 1 4 H2O . . . . . . . 90 . . % . . . . 5359 1 5 D2O . . . . . . . 10 . . % . . . . 5359 1 stop_ save_ ####################### # Sample conditions # ####################### save_BPTI_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode BPTI_cond_1 _Sample_condition_list.Entry_ID 5359 _Sample_condition_list.ID 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 pH 5.8 . n/a 5359 1 temperature 309 . K 5359 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5359 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5359 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer VARIAN Unity . 500 . . . 5359 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5359 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5359 1 2 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5359 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5359 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5359 _Chem_shift_reference.ID 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 . . . . . ppm . . indirect 0.251449537 . . . . . 5359 1 H 1 DSS . . . . . ppm 0.00 external direct 1.0 external cylindrical . . . 5359 1 N 15 DSS . . . . . ppm . . indirect 0.101329118 . . . . . 5359 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_BPTI_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode BPTI_shifts_1 _Assigned_chem_shift_list.Entry_ID 5359 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $BPTI_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 HSQC 1 $Sample_1 . 5359 1 2 HNCA 1 $Sample_1 . 5359 1 3 HNCO 1 $Sample_1 . 5359 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 ARG HB2 H 1 1.89 . . 2 . . . . . . . . . 5359 1 2 . 1 1 1 1 ARG HB3 H 1 1.80 . . 2 . . . . . . . . . 5359 1 3 . 1 1 2 2 PRO HA H 1 4.33 . . 1 . . . . . . . . . 5359 1 4 . 1 1 2 2 PRO HB2 H 1 2.03 . . 2 . . . . . . . . . 5359 1 5 . 1 1 2 2 PRO HB3 H 1 0.92 . . 2 . . . . . . . . . 5359 1 6 . 1 1 2 2 PRO C C 13 177.7 . . 1 . . . . . . . . . 5359 1 7 . 1 1 2 2 PRO CA C 13 63.3 . . 1 . . . . . . . . . 5359 1 8 . 1 1 2 2 PRO CB C 13 33.4 . . 1 . . . . . . . . . 5359 1 9 . 1 1 2 2 PRO CG C 13 28.2 . . 1 . . . . . . . . . 5359 1 10 . 1 1 2 2 PRO CD C 13 51.7 . . 1 . . . . . . . . . 5359 1 11 . 1 1 3 3 ASP N N 15 123.9 . . 1 . . . . . . . . . 5359 1 12 . 1 1 3 3 ASP H H 1 8.70 . . 1 . . . . . . . . . 5359 1 13 . 1 1 3 3 ASP HA H 1 4.25 . . 1 . . . . . . . . . 5359 1 14 . 1 1 3 3 ASP HB2 H 1 2.77 . . 2 . . . . . . . . . 5359 1 15 . 1 1 3 3 ASP C C 13 180.2 . . 1 . . . . . . . . . 5359 1 16 . 1 1 3 3 ASP CA C 13 57.4 . . 1 . . . . . . . . . 5359 1 17 . 1 1 3 3 ASP CB C 13 39.0 . . 1 . . . . . . . . . 5359 1 18 . 1 1 4 4 PHE N N 15 116.9 . . 1 . . . . . . . . . 5359 1 19 . 1 1 4 4 PHE H H 1 7.88 . . 1 . . . . . . . . . 5359 1 20 . 1 1 4 4 PHE HA H 1 4.60 . . 1 . . . . . . . . . 5359 1 21 . 1 1 4 4 PHE HB2 H 1 3.35 . . 2 . . . . . . . . . 5359 1 22 . 1 1 4 4 PHE C C 13 177.7 . . 1 . . . . . . . . . 5359 1 23 . 1 1 4 4 PHE CA C 13 59.3 . . 1 . . . . . . . . . 5359 1 24 . 1 1 4 4 PHE CB C 13 38.0 . . 1 . . . . . . . . . 5359 1 25 . 1 1 5 5 CYS N N 15 121.5 . . 1 . . . . . . . . . 5359 1 26 . 1 1 5 5 CYS H H 1 7.48 . . 1 . . . . . . . . . 5359 1 27 . 1 1 5 5 CYS HA H 1 4.35 . . 1 . . . . . . . . . 5359 1 28 . 1 1 5 5 CYS HB2 H 1 2.86 . . 2 . . . . . . . . . 5359 1 29 . 1 1 5 5 CYS HB3 H 1 2.74 . . 2 . . . . . . . . . 5359 1 30 . 1 1 5 5 CYS C C 13 173.4 . . 1 . . . . . . . . . 5359 1 31 . 1 1 5 5 CYS CA C 13 58.0 . . 1 . . . . . . . . . 5359 1 32 . 1 1 5 5 CYS CB C 13 40.3 . . 1 . . . . . . . . . 5359 1 33 . 1 1 6 6 LEU N N 15 114.2 . . 1 . . . . . . . . . 5359 1 34 . 1 1 6 6 LEU H H 1 7.62 . . 1 . . . . . . . . . 5359 1 35 . 1 1 6 6 LEU HA H 1 4.51 . . 1 . . . . . . . . . 5359 1 36 . 1 1 6 6 LEU HB2 H 1 1.84 . . 2 . . . . . . . . . 5359 1 37 . 1 1 6 6 LEU C C 13 178.6 . . 1 . . . . . . . . . 5359 1 38 . 1 1 6 6 LEU CA C 13 54.8 . . 1 . . . . . . . . . 5359 1 39 . 1 1 6 6 LEU CB C 13 40.8 . . 1 . . . . . . . . . 5359 1 40 . 1 1 6 6 LEU CG C 13 28.9 . . 1 . . . . . . . . . 5359 1 41 . 1 1 6 6 LEU CD1 C 13 23.3 . . 2 . . . . . . . . . 5359 1 42 . 1 1 6 6 LEU CD2 C 13 25.4 . . 2 . . . . . . . . . 5359 1 43 . 1 1 7 7 GLU N N 15 120.8 . . 1 . . . . . . . . . 5359 1 44 . 1 1 7 7 GLU H H 1 7.56 . . 1 . . . . . . . . . 5359 1 45 . 1 1 7 7 GLU HA H 1 4.59 . . 1 . . . . . . . . . 5359 1 46 . 1 1 7 7 GLU HB2 H 1 2.26 . . 2 . . . . . . . . . 5359 1 47 . 1 1 7 7 GLU HB3 H 1 2.17 . . 2 . . . . . . . . . 5359 1 48 . 1 1 7 7 GLU CA C 13 55.1 . . 1 . . . . . . . . . 5359 1 49 . 1 1 7 7 GLU CB C 13 29.8 . . 1 . . . . . . . . . 5359 1 50 . 1 1 8 8 PRO HA H 1 4.63 . . 1 . . . . . . . . . 5359 1 51 . 1 1 8 8 PRO HB2 H 1 2.44 . . 2 . . . . . . . . . 5359 1 52 . 1 1 8 8 PRO HB3 H 1 1.84 . . 2 . . . . . . . . . 5359 1 53 . 1 1 9 9 PRO HA H 1 3.72 . . 1 . . . . . . . . . 5359 1 54 . 1 1 9 9 PRO C C 13 176.1 . . 1 . . . . . . . . . 5359 1 55 . 1 1 9 9 PRO CA C 13 62.7 . . 1 . . . . . . . . . 5359 1 56 . 1 1 9 9 PRO CB C 13 30.5 . . 1 . . . . . . . . . 5359 1 57 . 1 1 9 9 PRO CG C 13 26.4 . . 1 . . . . . . . . . 5359 1 58 . 1 1 9 9 PRO CD C 13 50.4 . . 1 . . . . . . . . . 5359 1 59 . 1 1 10 10 TYR N N 15 123.6 . . 1 . . . . . . . . . 5359 1 60 . 1 1 10 10 TYR H H 1 7.85 . . 1 . . . . . . . . . 5359 1 61 . 1 1 10 10 TYR HA H 1 4.95 . . 1 . . . . . . . . . 5359 1 62 . 1 1 10 10 TYR HB2 H 1 2.96 . . 2 . . . . . . . . . 5359 1 63 . 1 1 10 10 TYR C C 13 175.3 . . 1 . . . . . . . . . 5359 1 64 . 1 1 10 10 TYR CA C 13 56.5 . . 1 . . . . . . . . . 5359 1 65 . 1 1 11 11 THR N N 15 127.7 . . 1 . . . . . . . . . 5359 1 66 . 1 1 11 11 THR H H 1 8.99 . . 1 . . . . . . . . . 5359 1 67 . 1 1 11 11 THR HA H 1 4.53 . . 1 . . . . . . . . . 5359 1 68 . 1 1 11 11 THR HB H 1 4.05 . . 1 . . . . . . . . . 5359 1 69 . 1 1 11 11 THR C C 13 177.1 . . 1 . . . . . . . . . 5359 1 70 . 1 1 11 11 THR CA C 13 67.3 . . 1 . . . . . . . . . 5359 1 71 . 1 1 11 11 THR CB C 13 70.5 . . 1 . . . . . . . . . 5359 1 72 . 1 1 11 11 THR CG2 C 13 22.0 . . 1 . . . . . . . . . 5359 1 73 . 1 1 12 12 GLY N N 15 107.3 . . 1 . . . . . . . . . 5359 1 74 . 1 1 12 12 GLY H H 1 7.19 . . 1 . . . . . . . . . 5359 1 75 . 1 1 12 12 GLY HA2 H 1 3.90 . . 2 . . . . . . . . . 5359 1 76 . 1 1 12 12 GLY HA3 H 1 3.26 . . 2 . . . . . . . . . 5359 1 77 . 1 1 12 12 GLY CA C 13 46.3 . . 1 . . . . . . . . . 5359 1 78 . 1 1 13 13 PRO HA H 1 4.56 . . 1 . . . . . . . . . 5359 1 79 . 1 1 13 13 PRO HB2 H 1 2.17 . . 2 . . . . . . . . . 5359 1 80 . 1 1 13 13 PRO HB3 H 1 2.11 . . 2 . . . . . . . . . 5359 1 81 . 1 1 13 13 PRO C C 13 178.9 . . 1 . . . . . . . . . 5359 1 82 . 1 1 13 13 PRO CA C 13 64.3 . . 1 . . . . . . . . . 5359 1 83 . 1 1 13 13 PRO CB C 13 32.0 . . 1 . . . . . . . . . 5359 1 84 . 1 1 13 13 PRO CD C 13 49.6 . . 1 . . . . . . . . . 5359 1 85 . 1 1 14 14 CYS N N 15 120.3 . . 1 . . . . . . . . . 5359 1 86 . 1 1 14 14 CYS H H 1 8.73 . . 1 . . . . . . . . . 5359 1 87 . 1 1 14 14 CYS HA H 1 4.56 . . 1 . . . . . . . . . 5359 1 88 . 1 1 14 14 CYS HB2 H 1 3.47 . . 2 . . . . . . . . . 5359 1 89 . 1 1 14 14 CYS HB3 H 1 2.79 . . 2 . . . . . . . . . 5359 1 90 . 1 1 14 14 CYS C C 13 171.9 . . 1 . . . . . . . . . 5359 1 91 . 1 1 14 14 CYS CA C 13 60.7 . . 1 . . . . . . . . . 5359 1 92 . 1 1 14 14 CYS CB C 13 46.3 . . 1 . . . . . . . . . 5359 1 93 . 1 1 15 15 LYS N N 15 115.8 . . 1 . . . . . . . . . 5359 1 94 . 1 1 15 15 LYS H H 1 8.00 . . 1 . . . . . . . . . 5359 1 95 . 1 1 15 15 LYS HA H 1 4.41 . . 1 . . . . . . . . . 5359 1 96 . 1 1 15 15 LYS HB2 H 1 2.09 . . 2 . . . . . . . . . 5359 1 97 . 1 1 15 15 LYS HB3 H 1 1.58 . . 2 . . . . . . . . . 5359 1 98 . 1 1 15 15 LYS C C 13 177.7 . . 1 . . . . . . . . . 5359 1 99 . 1 1 15 15 LYS CA C 13 56.4 . . 1 . . . . . . . . . 5359 1 100 . 1 1 15 15 LYS CB C 13 31.7 . . 1 . . . . . . . . . 5359 1 101 . 1 1 15 15 LYS CD C 13 29.2 . . 1 . . . . . . . . . 5359 1 102 . 1 1 15 15 LYS CE C 13 42.9 . . 1 . . . . . . . . . 5359 1 103 . 1 1 16 16 ALA N N 15 124.0 . . 1 . . . . . . . . . 5359 1 104 . 1 1 16 16 ALA H H 1 8.25 . . 1 . . . . . . . . . 5359 1 105 . 1 1 16 16 ALA HA H 1 4.29 . . 1 . . . . . . . . . 5359 1 106 . 1 1 16 16 ALA HB1 H 1 1.18 . . 1 . . . . . . . . . 5359 1 107 . 1 1 16 16 ALA HB2 H 1 1.18 . . 1 . . . . . . . . . 5359 1 108 . 1 1 16 16 ALA HB3 H 1 1.18 . . 1 . . . . . . . . . 5359 1 109 . 1 1 16 16 ALA C C 13 175.2 . . 1 . . . . . . . . . 5359 1 110 . 1 1 16 16 ALA CA C 13 52.0 . . 1 . . . . . . . . . 5359 1 111 . 1 1 16 16 ALA CB C 13 19.9 . . 1 . . . . . . . . . 5359 1 112 . 1 1 17 17 ARG N N 15 118.8 . . 1 . . . . . . . . . 5359 1 113 . 1 1 17 17 ARG H H 1 8.23 . . 1 . . . . . . . . . 5359 1 114 . 1 1 17 17 ARG HA H 1 4.32 . . 1 . . . . . . . . . 5359 1 115 . 1 1 17 17 ARG HB2 H 1 1.60 . . 2 . . . . . . . . . 5359 1 116 . 1 1 17 17 ARG C C 13 174.9 . . 1 . . . . . . . . . 5359 1 117 . 1 1 17 17 ARG CA C 13 55.1 . . 1 . . . . . . . . . 5359 1 118 . 1 1 17 17 ARG CB C 13 29.4 . . 1 . . . . . . . . . 5359 1 119 . 1 1 17 17 ARG CD C 13 44.2 . . 1 . . . . . . . . . 5359 1 120 . 1 1 18 18 ILE N N 15 126.1 . . 1 . . . . . . . . . 5359 1 121 . 1 1 18 18 ILE H H 1 8.17 . . 1 . . . . . . . . . 5359 1 122 . 1 1 18 18 ILE HA H 1 4.20 . . 1 . . . . . . . . . 5359 1 123 . 1 1 18 18 ILE HB H 1 1.87 . . 1 . . . . . . . . . 5359 1 124 . 1 1 18 18 ILE C C 13 175.8 . . 1 . . . . . . . . . 5359 1 125 . 1 1 18 18 ILE CA C 13 60.4 . . 1 . . . . . . . . . 5359 1 126 . 1 1 18 18 ILE CB C 13 40.1 . . 1 . . . . . . . . . 5359 1 127 . 1 1 18 18 ILE CG1 C 13 27.4 . . 2 . . . . . . . . . 5359 1 128 . 1 1 18 18 ILE CG2 C 13 18.9 . . 2 . . . . . . . . . 5359 1 129 . 1 1 18 18 ILE CD1 C 13 14.3 . . 1 . . . . . . . . . 5359 1 130 . 1 1 19 19 ILE N N 15 128.7 . . 1 . . . . . . . . . 5359 1 131 . 1 1 19 19 ILE H H 1 8.73 . . 1 . . . . . . . . . 5359 1 132 . 1 1 19 19 ILE HA H 1 4.31 . . 1 . . . . . . . . . 5359 1 133 . 1 1 19 19 ILE HB H 1 1.95 . . 1 . . . . . . . . . 5359 1 134 . 1 1 19 19 ILE C C 13 176.7 . . 1 . . . . . . . . . 5359 1 135 . 1 1 19 19 ILE CA C 13 61.3 . . 1 . . . . . . . . . 5359 1 136 . 1 1 19 19 ILE CB C 13 35.9 . . 1 . . . . . . . . . 5359 1 137 . 1 1 19 19 ILE CG1 C 13 27.7 . . 2 . . . . . . . . . 5359 1 138 . 1 1 19 19 ILE CG2 C 13 17.6 . . 2 . . . . . . . . . 5359 1 139 . 1 1 19 19 ILE CD1 C 13 10.9 . . 1 . . . . . . . . . 5359 1 140 . 1 1 20 20 ARG N N 15 130.4 . . 1 . . . . . . . . . 5359 1 141 . 1 1 20 20 ARG H H 1 8.43 . . 1 . . . . . . . . . 5359 1 142 . 1 1 20 20 ARG HA H 1 4.70 . . 1 . . . . . . . . . 5359 1 143 . 1 1 20 20 ARG HB2 H 1 1.81 . . 2 . . . . . . . . . 5359 1 144 . 1 1 20 20 ARG HB3 H 1 0.81 . . 2 . . . . . . . . . 5359 1 145 . 1 1 20 20 ARG C C 13 173.6 . . 1 . . . . . . . . . 5359 1 146 . 1 1 20 20 ARG CA C 13 52.0 . . 1 . . . . . . . . . 5359 1 147 . 1 1 20 20 ARG CB C 13 35.4 . . 1 . . . . . . . . . 5359 1 148 . 1 1 20 20 ARG CG C 13 28.5 . . 1 . . . . . . . . . 5359 1 149 . 1 1 20 20 ARG CD C 13 43.2 . . 1 . . . . . . . . . 5359 1 150 . 1 1 21 21 TYR N N 15 115.7 . . 1 . . . . . . . . . 5359 1 151 . 1 1 21 21 TYR H H 1 9.22 . . 1 . . . . . . . . . 5359 1 152 . 1 1 21 21 TYR HA H 1 5.69 . . 1 . . . . . . . . . 5359 1 153 . 1 1 21 21 TYR HB2 H 1 2.70 . . 2 . . . . . . . . . 5359 1 154 . 1 1 21 21 TYR C C 13 175.9 . . 1 . . . . . . . . . 5359 1 155 . 1 1 21 21 TYR CA C 13 57.6 . . 1 . . . . . . . . . 5359 1 156 . 1 1 21 21 TYR CB C 13 41.2 . . 1 . . . . . . . . . 5359 1 157 . 1 1 22 22 PHE N N 15 120.3 . . 1 . . . . . . . . . 5359 1 158 . 1 1 22 22 PHE H H 1 9.82 . . 1 . . . . . . . . . 5359 1 159 . 1 1 22 22 PHE HA H 1 5.27 . . 1 . . . . . . . . . 5359 1 160 . 1 1 22 22 PHE HB2 H 1 2.91 . . 2 . . . . . . . . . 5359 1 161 . 1 1 22 22 PHE HB3 H 1 2.82 . . 2 . . . . . . . . . 5359 1 162 . 1 1 22 22 PHE C C 13 173.1 . . 1 . . . . . . . . . 5359 1 163 . 1 1 22 22 PHE CA C 13 55.3 . . 1 . . . . . . . . . 5359 1 164 . 1 1 22 22 PHE CB C 13 42.9 . . 1 . . . . . . . . . 5359 1 165 . 1 1 23 23 TYR N N 15 125.3 . . 1 . . . . . . . . . 5359 1 166 . 1 1 23 23 TYR H H 1 10.60 . . 1 . . . . . . . . . 5359 1 167 . 1 1 23 23 TYR HA H 1 4.29 . . 1 . . . . . . . . . 5359 1 168 . 1 1 23 23 TYR HB2 H 1 3.47 . . 2 . . . . . . . . . 5359 1 169 . 1 1 23 23 TYR HB3 H 1 2.73 . . 2 . . . . . . . . . 5359 1 170 . 1 1 23 23 TYR C C 13 173.9 . . 1 . . . . . . . . . 5359 1 171 . 1 1 23 23 TYR CA C 13 59.8 . . 1 . . . . . . . . . 5359 1 172 . 1 1 23 23 TYR CB C 13 40.8 . . 1 . . . . . . . . . 5359 1 173 . 1 1 24 24 ASN N N 15 125.7 . . 1 . . . . . . . . . 5359 1 174 . 1 1 24 24 ASN H H 1 7.80 . . 1 . . . . . . . . . 5359 1 175 . 1 1 24 24 ASN HA H 1 4.61 . . 1 . . . . . . . . . 5359 1 176 . 1 1 24 24 ASN HB2 H 1 2.86 . . 2 . . . . . . . . . 5359 1 177 . 1 1 24 24 ASN HB3 H 1 2.17 . . 2 . . . . . . . . . 5359 1 178 . 1 1 24 24 ASN C C 13 175.5 . . 1 . . . . . . . . . 5359 1 179 . 1 1 24 24 ASN CA C 13 50.8 . . 1 . . . . . . . . . 5359 1 180 . 1 1 24 24 ASN CB C 13 38.5 . . 1 . . . . . . . . . 5359 1 181 . 1 1 25 25 ALA N N 15 126.8 . . 1 . . . . . . . . . 5359 1 182 . 1 1 25 25 ALA H H 1 8.84 . . 1 . . . . . . . . . 5359 1 183 . 1 1 25 25 ALA HA H 1 3.76 . . 1 . . . . . . . . . 5359 1 184 . 1 1 25 25 ALA HB1 H 1 1.56 . . 1 . . . . . . . . . 5359 1 185 . 1 1 25 25 ALA HB2 H 1 1.56 . . 1 . . . . . . . . . 5359 1 186 . 1 1 25 25 ALA HB3 H 1 1.56 . . 1 . . . . . . . . . 5359 1 187 . 1 1 25 25 ALA C C 13 179.7 . . 1 . . . . . . . . . 5359 1 188 . 1 1 25 25 ALA CA C 13 55.1 . . 1 . . . . . . . . . 5359 1 189 . 1 1 25 25 ALA CB C 13 19.4 . . 1 . . . . . . . . . 5359 1 190 . 1 1 26 26 LYS N N 15 117.3 . . 1 . . . . . . . . . 5359 1 191 . 1 1 26 26 LYS H H 1 7.96 . . 1 . . . . . . . . . 5359 1 192 . 1 1 26 26 LYS HA H 1 4.07 . . 1 . . . . . . . . . 5359 1 193 . 1 1 26 26 LYS HB2 H 1 1.89 . . 2 . . . . . . . . . 5359 1 194 . 1 1 26 26 LYS C C 13 177.9 . . 1 . . . . . . . . . 5359 1 195 . 1 1 26 26 LYS CA C 13 58.9 . . 1 . . . . . . . . . 5359 1 196 . 1 1 26 26 LYS CB C 13 31.4 . . 1 . . . . . . . . . 5359 1 197 . 1 1 26 26 LYS CG C 13 25.6 . . 1 . . . . . . . . . 5359 1 198 . 1 1 26 26 LYS CD C 13 29.7 . . 1 . . . . . . . . . 5359 1 199 . 1 1 26 26 LYS CE C 13 42.6 . . 1 . . . . . . . . . 5359 1 200 . 1 1 27 27 ALA N N 15 118.9 . . 1 . . . . . . . . . 5359 1 201 . 1 1 27 27 ALA H H 1 6.86 . . 1 . . . . . . . . . 5359 1 202 . 1 1 27 27 ALA HA H 1 4.29 . . 1 . . . . . . . . . 5359 1 203 . 1 1 27 27 ALA HB1 H 1 1.18 . . 1 . . . . . . . . . 5359 1 204 . 1 1 27 27 ALA HB2 H 1 1.18 . . 1 . . . . . . . . . 5359 1 205 . 1 1 27 27 ALA HB3 H 1 1.18 . . 1 . . . . . . . . . 5359 1 206 . 1 1 27 27 ALA C C 13 178.3 . . 1 . . . . . . . . . 5359 1 207 . 1 1 27 27 ALA CA C 13 52.1 . . 1 . . . . . . . . . 5359 1 208 . 1 1 27 27 ALA CB C 13 20.9 . . 1 . . . . . . . . . 5359 1 209 . 1 1 28 28 GLY N N 15 107.1 . . 1 . . . . . . . . . 5359 1 210 . 1 1 28 28 GLY H H 1 8.18 . . 1 . . . . . . . . . 5359 1 211 . 1 1 28 28 GLY HA2 H 1 3.92 . . 2 . . . . . . . . . 5359 1 212 . 1 1 28 28 GLY HA3 H 1 3.61 . . 2 . . . . . . . . . 5359 1 213 . 1 1 28 28 GLY C C 13 173.8 . . 1 . . . . . . . . . 5359 1 214 . 1 1 28 28 GLY CA C 13 46.0 . . 1 . . . . . . . . . 5359 1 215 . 1 1 29 29 LEU N N 15 115.0 . . 1 . . . . . . . . . 5359 1 216 . 1 1 29 29 LEU H H 1 6.86 . . 1 . . . . . . . . . 5359 1 217 . 1 1 29 29 LEU HA H 1 4.74 . . 1 . . . . . . . . . 5359 1 218 . 1 1 29 29 LEU HB2 H 1 1.73 . . 2 . . . . . . . . . 5359 1 219 . 1 1 29 29 LEU HB3 H 1 1.43 . . 2 . . . . . . . . . 5359 1 220 . 1 1 29 29 LEU C C 13 173.8 . . 1 . . . . . . . . . 5359 1 221 . 1 1 29 29 LEU CA C 13 53.9 . . 1 . . . . . . . . . 5359 1 222 . 1 1 29 29 LEU CB C 13 45.7 . . 1 . . . . . . . . . 5359 1 223 . 1 1 29 29 LEU CD1 C 13 25.4 . . 1 . . . . . . . . . 5359 1 224 . 1 1 30 30 CYS N N 15 118.7 . . 1 . . . . . . . . . 5359 1 225 . 1 1 30 30 CYS H H 1 8.44 . . 1 . . . . . . . . . 5359 1 226 . 1 1 30 30 CYS HA H 1 5.61 . . 1 . . . . . . . . . 5359 1 227 . 1 1 30 30 CYS HB2 H 1 3.67 . . 2 . . . . . . . . . 5359 1 228 . 1 1 30 30 CYS HB3 H 1 2.67 . . 2 . . . . . . . . . 5359 1 229 . 1 1 30 30 CYS C C 13 174.0 . . 1 . . . . . . . . . 5359 1 230 . 1 1 30 30 CYS CA C 13 58.0 . . 1 . . . . . . . . . 5359 1 231 . 1 1 30 30 CYS CB C 13 49.3 . . 1 . . . . . . . . . 5359 1 232 . 1 1 31 31 GLN N N 15 123.4 . . 1 . . . . . . . . . 5359 1 233 . 1 1 31 31 GLN H H 1 8.81 . . 1 . . . . . . . . . 5359 1 234 . 1 1 31 31 GLN HA H 1 4.83 . . 1 . . . . . . . . . 5359 1 235 . 1 1 31 31 GLN HB2 H 1 2.15 . . 2 . . . . . . . . . 5359 1 236 . 1 1 31 31 GLN HB3 H 1 1.73 . . 2 . . . . . . . . . 5359 1 237 . 1 1 31 31 GLN C C 13 174.4 . . 1 . . . . . . . . . 5359 1 238 . 1 1 31 31 GLN CA C 13 54.1 . . 1 . . . . . . . . . 5359 1 239 . 1 1 31 31 GLN CB C 13 32.3 . . 1 . . . . . . . . . 5359 1 240 . 1 1 31 31 GLN CG C 13 35.4 . . 1 . . . . . . . . . 5359 1 241 . 1 1 32 32 THR N N 15 108.6 . . 1 . . . . . . . . . 5359 1 242 . 1 1 32 32 THR H H 1 8.08 . . 1 . . . . . . . . . 5359 1 243 . 1 1 32 32 THR HA H 1 5.29 . . 1 . . . . . . . . . 5359 1 244 . 1 1 32 32 THR HB H 1 4.04 . . 1 . . . . . . . . . 5359 1 245 . 1 1 32 32 THR C C 13 175.6 . . 1 . . . . . . . . . 5359 1 246 . 1 1 32 32 THR CA C 13 60.8 . . 1 . . . . . . . . . 5359 1 247 . 1 1 32 32 THR CB C 13 71.2 . . 1 . . . . . . . . . 5359 1 248 . 1 1 32 32 THR CG2 C 13 22.5 . . 1 . . . . . . . . . 5359 1 249 . 1 1 33 33 PHE N N 15 119.4 . . 1 . . . . . . . . . 5359 1 250 . 1 1 33 33 PHE H H 1 9.42 . . 1 . . . . . . . . . 5359 1 251 . 1 1 33 33 PHE HA H 1 4.86 . . 1 . . . . . . . . . 5359 1 252 . 1 1 33 33 PHE HB2 H 1 3.09 . . 2 . . . . . . . . . 5359 1 253 . 1 1 33 33 PHE HB3 H 1 2.96 . . 2 . . . . . . . . . 5359 1 254 . 1 1 33 33 PHE C C 13 171.8 . . 1 . . . . . . . . . 5359 1 255 . 1 1 33 33 PHE CA C 13 55.7 . . 1 . . . . . . . . . 5359 1 256 . 1 1 33 33 PHE CB C 13 41.6 . . 1 . . . . . . . . . 5359 1 257 . 1 1 34 34 VAL N N 15 119.0 . . 1 . . . . . . . . . 5359 1 258 . 1 1 34 34 VAL H H 1 8.41 . . 1 . . . . . . . . . 5359 1 259 . 1 1 34 34 VAL HA H 1 3.92 . . 1 . . . . . . . . . 5359 1 260 . 1 1 34 34 VAL HB H 1 1.95 . . 1 . . . . . . . . . 5359 1 261 . 1 1 34 34 VAL C C 13 173.6 . . 1 . . . . . . . . . 5359 1 262 . 1 1 34 34 VAL CA C 13 62.6 . . 1 . . . . . . . . . 5359 1 263 . 1 1 34 34 VAL CB C 13 31.3 . . 1 . . . . . . . . . 5359 1 264 . 1 1 34 34 VAL CG1 C 13 22.5 . . 2 . . . . . . . . . 5359 1 265 . 1 1 35 35 TYR N N 15 130.0 . . 1 . . . . . . . . . 5359 1 266 . 1 1 35 35 TYR H H 1 9.43 . . 1 . . . . . . . . . 5359 1 267 . 1 1 35 35 TYR HA H 1 4.89 . . 1 . . . . . . . . . 5359 1 268 . 1 1 35 35 TYR HB2 H 1 2.66 . . 2 . . . . . . . . . 5359 1 269 . 1 1 35 35 TYR HB3 H 1 2.51 . . 2 . . . . . . . . . 5359 1 270 . 1 1 35 35 TYR C C 13 174.8 . . 1 . . . . . . . . . 5359 1 271 . 1 1 35 35 TYR CA C 13 55.0 . . 1 . . . . . . . . . 5359 1 272 . 1 1 35 35 TYR CB C 13 44.1 . . 1 . . . . . . . . . 5359 1 273 . 1 1 36 36 GLY N N 15 114.5 . . 1 . . . . . . . . . 5359 1 274 . 1 1 36 36 GLY H H 1 8.64 . . 1 . . . . . . . . . 5359 1 275 . 1 1 36 36 GLY HA2 H 1 4.31 . . 2 . . . . . . . . . 5359 1 276 . 1 1 36 36 GLY HA3 H 1 3.25 . . 2 . . . . . . . . . 5359 1 277 . 1 1 36 36 GLY C C 13 175.3 . . 1 . . . . . . . . . 5359 1 278 . 1 1 36 36 GLY CA C 13 45.7 . . 1 . . . . . . . . . 5359 1 279 . 1 1 37 37 GLY N N 15 98.0 . . 1 . . . . . . . . . 5359 1 280 . 1 1 37 37 GLY H H 1 4.36 . . 1 . . . . . . . . . 5359 1 281 . 1 1 37 37 GLY HA2 H 1 4.23 . . 2 . . . . . . . . . 5359 1 282 . 1 1 37 37 GLY HA3 H 1 2.91 . . 2 . . . . . . . . . 5359 1 283 . 1 1 37 37 GLY C C 13 173.8 . . 1 . . . . . . . . . 5359 1 284 . 1 1 37 37 GLY CA C 13 46.0 . . 1 . . . . . . . . . 5359 1 285 . 1 1 38 38 CYS N N 15 115.3 . . 1 . . . . . . . . . 5359 1 286 . 1 1 38 38 CYS H H 1 7.80 . . 1 . . . . . . . . . 5359 1 287 . 1 1 38 38 CYS HA H 1 4.95 . . 1 . . . . . . . . . 5359 1 288 . 1 1 38 38 CYS HB2 H 1 3.96 . . 2 . . . . . . . . . 5359 1 289 . 1 1 38 38 CYS HB3 H 1 3.03 . . 2 . . . . . . . . . 5359 1 290 . 1 1 38 38 CYS C C 13 173.7 . . 1 . . . . . . . . . 5359 1 291 . 1 1 38 38 CYS CA C 13 55.7 . . 1 . . . . . . . . . 5359 1 292 . 1 1 38 38 CYS CB C 13 45.2 . . 1 . . . . . . . . . 5359 1 293 . 1 1 39 39 ARG N N 15 113.7 . . 1 . . . . . . . . . 5359 1 294 . 1 1 39 39 ARG H H 1 9.12 . . 1 . . . . . . . . . 5359 1 295 . 1 1 39 39 ARG HA H 1 3.94 . . 1 . . . . . . . . . 5359 1 296 . 1 1 39 39 ARG HB2 H 1 2.27 . . 2 . . . . . . . . . 5359 1 297 . 1 1 39 39 ARG C C 13 174.6 . . 1 . . . . . . . . . 5359 1 298 . 1 1 39 39 ARG CA C 13 56.9 . . 1 . . . . . . . . . 5359 1 299 . 1 1 39 39 ARG CB C 13 34.6 . . 1 . . . . . . . . . 5359 1 300 . 1 1 39 39 ARG CD C 13 44.2 . . 1 . . . . . . . . . 5359 1 301 . 1 1 40 40 ALA N N 15 118.3 . . 1 . . . . . . . . . 5359 1 302 . 1 1 40 40 ALA H H 1 7.42 . . 1 . . . . . . . . . 5359 1 303 . 1 1 40 40 ALA HA H 1 4.08 . . 1 . . . . . . . . . 5359 1 304 . 1 1 40 40 ALA HB1 H 1 1.20 . . 1 . . . . . . . . . 5359 1 305 . 1 1 40 40 ALA HB2 H 1 1.20 . . 1 . . . . . . . . . 5359 1 306 . 1 1 40 40 ALA HB3 H 1 1.20 . . 1 . . . . . . . . . 5359 1 307 . 1 1 40 40 ALA C C 13 180.4 . . 1 . . . . . . . . . 5359 1 308 . 1 1 40 40 ALA CA C 13 54.0 . . 1 . . . . . . . . . 5359 1 309 . 1 1 40 40 ALA CB C 13 19.9 . . 1 . . . . . . . . . 5359 1 310 . 1 1 41 41 LYS N N 15 121.5 . . 1 . . . . . . . . . 5359 1 311 . 1 1 41 41 LYS H H 1 8.35 . . 1 . . . . . . . . . 5359 1 312 . 1 1 41 41 LYS HA H 1 4.45 . . 1 . . . . . . . . . 5359 1 313 . 1 1 41 41 LYS HB2 H 1 2.26 . . 2 . . . . . . . . . 5359 1 314 . 1 1 41 41 LYS HB3 H 1 1.65 . . 2 . . . . . . . . . 5359 1 315 . 1 1 41 41 LYS C C 13 176.9 . . 1 . . . . . . . . . 5359 1 316 . 1 1 41 41 LYS CA C 13 55.7 . . 1 . . . . . . . . . 5359 1 317 . 1 1 41 41 LYS CB C 13 33.1 . . 1 . . . . . . . . . 5359 1 318 . 1 1 41 41 LYS CD C 13 29.5 . . 1 . . . . . . . . . 5359 1 319 . 1 1 41 41 LYS CE C 13 42.4 . . 1 . . . . . . . . . 5359 1 320 . 1 1 42 42 ARG N N 15 116.1 . . 1 . . . . . . . . . 5359 1 321 . 1 1 42 42 ARG H H 1 8.40 . . 1 . . . . . . . . . 5359 1 322 . 1 1 42 42 ARG HA H 1 3.67 . . 1 . . . . . . . . . 5359 1 323 . 1 1 42 42 ARG HB2 H 1 1.03 . . 2 . . . . . . . . . 5359 1 324 . 1 1 42 42 ARG HB3 H 1 0.37 . . 2 . . . . . . . . . 5359 1 325 . 1 1 42 42 ARG C C 13 178.1 . . 1 . . . . . . . . . 5359 1 326 . 1 1 42 42 ARG CA C 13 59.1 . . 1 . . . . . . . . . 5359 1 327 . 1 1 42 42 ARG CB C 13 28.5 . . 1 . . . . . . . . . 5359 1 328 . 1 1 42 42 ARG CG C 13 27.7 . . 1 . . . . . . . . . 5359 1 329 . 1 1 42 42 ARG CD C 13 43.9 . . 1 . . . . . . . . . 5359 1 330 . 1 1 43 43 ASN N N 15 116.4 . . 1 . . . . . . . . . 5359 1 331 . 1 1 43 43 ASN H H 1 7.27 . . 1 . . . . . . . . . 5359 1 332 . 1 1 43 43 ASN HA H 1 5.06 . . 1 . . . . . . . . . 5359 1 333 . 1 1 43 43 ASN HB2 H 1 3.34 . . 2 . . . . . . . . . 5359 1 334 . 1 1 43 43 ASN HB3 H 1 3.26 . . 2 . . . . . . . . . 5359 1 335 . 1 1 43 43 ASN C C 13 174.9 . . 1 . . . . . . . . . 5359 1 336 . 1 1 43 43 ASN CA C 13 51.1 . . 1 . . . . . . . . . 5359 1 337 . 1 1 43 43 ASN CB C 13 35.7 . . 1 . . . . . . . . . 5359 1 338 . 1 1 44 44 ASN N N 15 121.1 . . 1 . . . . . . . . . 5359 1 339 . 1 1 44 44 ASN H H 1 6.81 . . 1 . . . . . . . . . 5359 1 340 . 1 1 44 44 ASN HA H 1 4.90 . . 1 . . . . . . . . . 5359 1 341 . 1 1 44 44 ASN HB2 H 1 2.78 . . 2 . . . . . . . . . 5359 1 342 . 1 1 44 44 ASN HB3 H 1 2.51 . . 2 . . . . . . . . . 5359 1 343 . 1 1 44 44 ASN C C 13 174.4 . . 1 . . . . . . . . . 5359 1 344 . 1 1 44 44 ASN CA C 13 54.1 . . 1 . . . . . . . . . 5359 1 345 . 1 1 44 44 ASN CB C 13 39.6 . . 1 . . . . . . . . . 5359 1 346 . 1 1 45 45 PHE N N 15 122.9 . . 1 . . . . . . . . . 5359 1 347 . 1 1 45 45 PHE H H 1 9.98 . . 1 . . . . . . . . . 5359 1 348 . 1 1 45 45 PHE HA H 1 5.13 . . 1 . . . . . . . . . 5359 1 349 . 1 1 45 45 PHE HB2 H 1 3.41 . . 2 . . . . . . . . . 5359 1 350 . 1 1 45 45 PHE HB3 H 1 2.79 . . 2 . . . . . . . . . 5359 1 351 . 1 1 45 45 PHE C C 13 176.7 . . 1 . . . . . . . . . 5359 1 352 . 1 1 45 45 PHE CA C 13 56.3 . . 1 . . . . . . . . . 5359 1 353 . 1 1 45 45 PHE CB C 13 40.8 . . 1 . . . . . . . . . 5359 1 354 . 1 1 46 46 LYS N N 15 120.7 . . 1 . . . . . . . . . 5359 1 355 . 1 1 46 46 LYS H H 1 9.97 . . 1 . . . . . . . . . 5359 1 356 . 1 1 46 46 LYS HA H 1 4.38 . . 1 . . . . . . . . . 5359 1 357 . 1 1 46 46 LYS HB2 H 1 2.10 . . 2 . . . . . . . . . 5359 1 358 . 1 1 46 46 LYS HB3 H 1 1.99 . . 2 . . . . . . . . . 5359 1 359 . 1 1 46 46 LYS C C 13 176.2 . . 1 . . . . . . . . . 5359 1 360 . 1 1 46 46 LYS CA C 13 58.6 . . 1 . . . . . . . . . 5359 1 361 . 1 1 46 46 LYS CB C 13 32.3 . . 1 . . . . . . . . . 5359 1 362 . 1 1 46 46 LYS CD C 13 30.0 . . 1 . . . . . . . . . 5359 1 363 . 1 1 46 46 LYS CE C 13 42.9 . . 1 . . . . . . . . . 5359 1 364 . 1 1 47 47 SER N N 15 108.9 . . 1 . . . . . . . . . 5359 1 365 . 1 1 47 47 SER H H 1 7.50 . . 1 . . . . . . . . . 5359 1 366 . 1 1 47 47 SER HA H 1 4.54 . . 1 . . . . . . . . . 5359 1 367 . 1 1 47 47 SER HB2 H 1 4.12 . . 2 . . . . . . . . . 5359 1 368 . 1 1 47 47 SER HB3 H 1 3.87 . . 2 . . . . . . . . . 5359 1 369 . 1 1 47 47 SER C C 13 173.7 . . 1 . . . . . . . . . 5359 1 370 . 1 1 47 47 SER CA C 13 56.4 . . 1 . . . . . . . . . 5359 1 371 . 1 1 47 47 SER CB C 13 67.9 . . 1 . . . . . . . . . 5359 1 372 . 1 1 48 48 ALA N N 15 125.8 . . 1 . . . . . . . . . 5359 1 373 . 1 1 48 48 ALA H H 1 8.18 . . 1 . . . . . . . . . 5359 1 374 . 1 1 48 48 ALA HA H 1 3.15 . . 1 . . . . . . . . . 5359 1 375 . 1 1 48 48 ALA HB1 H 1 1.04 . . 1 . . . . . . . . . 5359 1 376 . 1 1 48 48 ALA HB2 H 1 1.04 . . 1 . . . . . . . . . 5359 1 377 . 1 1 48 48 ALA HB3 H 1 1.04 . . 1 . . . . . . . . . 5359 1 378 . 1 1 48 48 ALA C C 13 179.7 . . 1 . . . . . . . . . 5359 1 379 . 1 1 48 48 ALA CA C 13 55.4 . . 1 . . . . . . . . . 5359 1 380 . 1 1 48 48 ALA CB C 13 18.1 . . 1 . . . . . . . . . 5359 1 381 . 1 1 49 49 GLU N N 15 117.9 . . 1 . . . . . . . . . 5359 1 382 . 1 1 49 49 GLU H H 1 8.64 . . 1 . . . . . . . . . 5359 1 383 . 1 1 49 49 GLU HA H 1 3.88 . . 1 . . . . . . . . . 5359 1 384 . 1 1 49 49 GLU HB2 H 1 2.02 . . 2 . . . . . . . . . 5359 1 385 . 1 1 49 49 GLU HB3 H 1 1.86 . . 2 . . . . . . . . . 5359 1 386 . 1 1 49 49 GLU C C 13 179.5 . . 1 . . . . . . . . . 5359 1 387 . 1 1 49 49 GLU CA C 13 60.7 . . 1 . . . . . . . . . 5359 1 388 . 1 1 49 49 GLU CB C 13 29.5 . . 1 . . . . . . . . . 5359 1 389 . 1 1 49 49 GLU CG C 13 37.2 . . 1 . . . . . . . . . 5359 1 390 . 1 1 50 50 ASP N N 15 120.7 . . 1 . . . . . . . . . 5359 1 391 . 1 1 50 50 ASP H H 1 7.90 . . 1 . . . . . . . . . 5359 1 392 . 1 1 50 50 ASP HA H 1 4.29 . . 1 . . . . . . . . . 5359 1 393 . 1 1 50 50 ASP HB2 H 1 2.88 . . 2 . . . . . . . . . 5359 1 394 . 1 1 50 50 ASP HB3 H 1 2.73 . . 2 . . . . . . . . . 5359 1 395 . 1 1 50 50 ASP C C 13 178.1 . . 1 . . . . . . . . . 5359 1 396 . 1 1 50 50 ASP CA C 13 57.6 . . 1 . . . . . . . . . 5359 1 397 . 1 1 50 50 ASP CB C 13 40.5 . . 1 . . . . . . . . . 5359 1 398 . 1 1 51 51 CYS N N 15 120.0 . . 1 . . . . . . . . . 5359 1 399 . 1 1 51 51 CYS H H 1 7.05 . . 1 . . . . . . . . . 5359 1 400 . 1 1 51 51 CYS HA H 1 1.70 . . 1 . . . . . . . . . 5359 1 401 . 1 1 51 51 CYS HB2 H 1 3.18 . . 2 . . . . . . . . . 5359 1 402 . 1 1 51 51 CYS HB3 H 1 2.88 . . 2 . . . . . . . . . 5359 1 403 . 1 1 51 51 CYS C C 13 175.6 . . 1 . . . . . . . . . 5359 1 404 . 1 1 51 51 CYS CA C 13 58.9 . . 1 . . . . . . . . . 5359 1 405 . 1 1 51 51 CYS CB C 13 44.2 . . 1 . . . . . . . . . 5359 1 406 . 1 1 52 52 MET N N 15 121.2 . . 1 . . . . . . . . . 5359 1 407 . 1 1 52 52 MET H H 1 8.63 . . 1 . . . . . . . . . 5359 1 408 . 1 1 52 52 MET HA H 1 4.16 . . 1 . . . . . . . . . 5359 1 409 . 1 1 52 52 MET HB2 H 1 2.06 . . 2 . . . . . . . . . 5359 1 410 . 1 1 52 52 MET HB3 H 1 1.97 . . 2 . . . . . . . . . 5359 1 411 . 1 1 52 52 MET C C 13 180.6 . . 1 . . . . . . . . . 5359 1 412 . 1 1 52 52 MET CA C 13 56.7 . . 1 . . . . . . . . . 5359 1 413 . 1 1 52 52 MET CB C 13 33.6 . . 1 . . . . . . . . . 5359 1 414 . 1 1 53 53 ARG N N 15 121.5 . . 1 . . . . . . . . . 5359 1 415 . 1 1 53 53 ARG H H 1 8.32 . . 1 . . . . . . . . . 5359 1 416 . 1 1 53 53 ARG HA H 1 3.98 . . 1 . . . . . . . . . 5359 1 417 . 1 1 53 53 ARG HB2 H 1 1.93 . . 2 . . . . . . . . . 5359 1 418 . 1 1 53 53 ARG HB3 H 1 1.87 . . 2 . . . . . . . . . 5359 1 419 . 1 1 53 53 ARG C C 13 178.6 . . 1 . . . . . . . . . 5359 1 420 . 1 1 53 53 ARG CA C 13 59.6 . . 1 . . . . . . . . . 5359 1 421 . 1 1 53 53 ARG CB C 13 30.8 . . 1 . . . . . . . . . 5359 1 422 . 1 1 53 53 ARG CG C 13 28.7 . . 1 . . . . . . . . . 5359 1 423 . 1 1 53 53 ARG CD C 13 44.2 . . 1 . . . . . . . . . 5359 1 424 . 1 1 54 54 THR N N 15 113.5 . . 1 . . . . . . . . . 5359 1 425 . 1 1 54 54 THR H H 1 7.44 . . 1 . . . . . . . . . 5359 1 426 . 1 1 54 54 THR HA H 1 4.08 . . 1 . . . . . . . . . 5359 1 427 . 1 1 54 54 THR HB H 1 4.00 . . 1 . . . . . . . . . 5359 1 428 . 1 1 54 54 THR C C 13 176.6 . . 1 . . . . . . . . . 5359 1 429 . 1 1 54 54 THR CA C 13 66.4 . . 1 . . . . . . . . . 5359 1 430 . 1 1 54 54 THR CB C 13 69.5 . . 1 . . . . . . . . . 5359 1 431 . 1 1 54 54 THR CG2 C 13 22.77 . . 1 . . . . . . . . . 5359 1 432 . 1 1 55 55 CYS N N 15 115.1 . . 1 . . . . . . . . . 5359 1 433 . 1 1 55 55 CYS H H 1 8.29 . . 1 . . . . . . . . . 5359 1 434 . 1 1 55 55 CYS HA H 1 4.62 . . 1 . . . . . . . . . 5359 1 435 . 1 1 55 55 CYS HB2 H 1 2.25 . . 2 . . . . . . . . . 5359 1 436 . 1 1 55 55 CYS HB3 H 1 2.01 . . 2 . . . . . . . . . 5359 1 437 . 1 1 55 55 CYS C C 13 174.1 . . 1 . . . . . . . . . 5359 1 438 . 1 1 55 55 CYS CA C 13 54.5 . . 1 . . . . . . . . . 5359 1 439 . 1 1 55 55 CYS CB C 13 42.9 . . 1 . . . . . . . . . 5359 1 440 . 1 1 56 56 GLY N N 15 107.8 . . 1 . . . . . . . . . 5359 1 441 . 1 1 56 56 GLY H H 1 8.00 . . 1 . . . . . . . . . 5359 1 442 . 1 1 56 56 GLY HA2 H 1 3.85 . . 2 . . . . . . . . . 5359 1 443 . 1 1 56 56 GLY C C 13 174.5 . . 1 . . . . . . . . . 5359 1 444 . 1 1 56 56 GLY CA C 13 46.7 . . 1 . . . . . . . . . 5359 1 445 . 1 1 57 57 GLY N N 15 109.3 . . 1 . . . . . . . . . 5359 1 446 . 1 1 57 57 GLY H H 1 8.23 . . 1 . . . . . . . . . 5359 1 447 . 1 1 57 57 GLY HA2 H 1 3.97 . . 2 . . . . . . . . . 5359 1 448 . 1 1 57 57 GLY HA3 H 1 3.81 . . 2 . . . . . . . . . 5359 1 449 . 1 1 57 57 GLY C C 13 173.3 . . 1 . . . . . . . . . 5359 1 450 . 1 1 57 57 GLY CA C 13 45.2 . . 1 . . . . . . . . . 5359 1 451 . 1 1 58 58 ALA N N 15 129.7 . . 1 . . . . . . . . . 5359 1 452 . 1 1 58 58 ALA H H 1 7.99 . . 1 . . . . . . . . . 5359 1 453 . 1 1 58 58 ALA HA H 1 4.02 . . 1 . . . . . . . . . 5359 1 454 . 1 1 58 58 ALA HB1 H 1 1.32 . . 1 . . . . . . . . . 5359 1 455 . 1 1 58 58 ALA HB2 H 1 1.32 . . 1 . . . . . . . . . 5359 1 456 . 1 1 58 58 ALA HB3 H 1 1.32 . . 1 . . . . . . . . . 5359 1 457 . 1 1 58 58 ALA CA C 13 54.5 . . 1 . . . . . . . . . 5359 1 458 . 1 1 58 58 ALA CB C 13 18.9 . . 1 . . . . . . . . . 5359 1 stop_ save_